File: Int-II_Oax_cis_a.log

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Job Start Time: Sat Mar 16 14:00:10 MDT 2019
SLURM Job ID: 2007614
SLURM Job Name: Int-II_Oax_cis_S-1_a
 Entering Gaussian System, Link 0=/projects/rpaton@colostate.edu/g16/g16
 Initial command:
 /projects/rpaton@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/jvalegre@colostate.edu/2007614/Gau-123645.inp" -scrdir="/gpfs/summit/scratch/jvalegre@colostate.edu/2007614/"
 Entering Link 1 = /projects/rpaton@colostate.edu/g16/l1.exe PID=    123650.
  
 Copyright (c) 1988-2017, Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision B.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevB.01 20-Dec-2017
                16-Mar-2019 
 ******************************************
 %chk=Aro_anti_DATS_NH_TS_opt.chk
 %mem=98GB
 %nprocshared=24
 Will use up to   24 processors via shared memory.
 ----------------------------------------------------------------------
 # opt=(calcfc,maxcycles=200,maxstep=5) freq=noraman wb97xd/gen scrf=(s
 olvent=n,n-dimethylacetamide,smd) geom=connectivity
 ----------------------------------------------------------------------
 1/6=200,8=5,10=4,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=7,11=2,25=1,30=1,70=32201,71=2,72=147,74=-58,140=1/1,2,3;
 4//1;
 5/5=2,38=5,53=147/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,13=1/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/10=1,18=20,25=1/1,2,3,16;
 1/6=200,8=5,10=4,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=147,74=-58,82=7/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,53=147/2;
 7//1,2,3,16;
 1/6=200,8=5,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 -------------------
 Title Card Required
 -------------------
 Symbolic Z-matrix:
 Charge = -1 Multiplicity = 1
 C                    -0.46088  -2.95813   1.91725 
 C                    -1.80763  -3.15798   2.20086 
 C                    -2.78043  -2.58007   1.39619 
 C                    -2.42787  -1.78895   0.30446 
 C                    -1.07476  -1.59181   0.06551 
 C                    -0.08045  -2.16621   0.83865 
 H                     0.30423  -3.415     2.53463 
 H                    -2.09845  -3.77015   3.04705 
 H                    -3.83437  -2.73345   1.59677 
 H                     0.96841  -2.01016   0.62095 
 I                    -0.57809  -0.27861  -1.53802 
 C                    -3.4923   -1.17816  -0.59606 
 O                    -3.03013  -0.59648  -1.62757 
 O                    -4.67731  -1.29903  -0.28363 
 C                     1.48719  -0.19614  -1.10898 
 C                     2.15436   0.29942  -0.05599 
 C                     3.63467   0.09949  -0.01668 
 C                     4.50379   1.1782    0.16726 
 C                     4.15961  -1.18543  -0.17474 
 C                     5.87785   0.97343   0.17224 
 H                     4.10652   2.17998   0.28735 
 C                     5.53468  -1.38692  -0.15903 
 H                     3.48645  -2.02668  -0.29864 
 C                     6.39598  -0.30834   0.01198 
 H                     6.54547   1.81819   0.30081 
 H                     5.93195  -2.38913  -0.27594 
 H                     7.46888  -0.46607   0.02343 
 C                    -0.17575   2.84657   0.2577 
 C                    -0.01747   1.75318   1.10605 
 C                    -1.12388   1.20356   1.74998 
 C                    -2.38823   1.72236   1.50715 
 C                    -2.57189   2.79236   0.62902 
 C                    -1.44666   3.34977   0.0164 
 H                     0.68589   3.28603  -0.23298 
 H                    -1.0039    0.35501   2.41434 
 H                    -3.24889   1.27568   1.99506 
 H                    -1.56703   4.18728  -0.6633 
 S                     1.60706   1.09342   1.42817 
 C                    -3.94869   3.33716   0.36941 
 H                    -4.67059   2.52714   0.23707 
 H                    -4.28764   3.94325   1.21596 
 H                    -3.96532   3.96697  -0.52234 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3907         calculate D2E/DX2 analytically  !
 ! R2    R(1,6)                  1.3911         calculate D2E/DX2 analytically  !
 ! R3    R(1,7)                  1.0841         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.3885         calculate D2E/DX2 analytically  !
 ! R5    R(2,8)                  1.0841         calculate D2E/DX2 analytically  !
 ! R6    R(3,4)                  1.3936         calculate D2E/DX2 analytically  !
 ! R7    R(3,9)                  1.0838         calculate D2E/DX2 analytically  !
 ! R8    R(4,5)                  1.3881         calculate D2E/DX2 analytically  !
 ! R9    R(4,12)                 1.5222         calculate D2E/DX2 analytically  !
 ! R10   R(5,6)                  1.3843         calculate D2E/DX2 analytically  !
 ! R11   R(5,11)                 2.1313         calculate D2E/DX2 analytically  !
 ! R12   R(6,10)                 1.0825         calculate D2E/DX2 analytically  !
 ! R13   R(11,15)                2.111          calculate D2E/DX2 analytically  !
 ! R14   R(12,13)                1.2712         calculate D2E/DX2 analytically  !
 ! R15   R(12,14)                1.2314         calculate D2E/DX2 analytically  !
 ! R16   R(15,16)                1.3414         calculate D2E/DX2 analytically  !
 ! R17   R(16,17)                1.4943         calculate D2E/DX2 analytically  !
 ! R18   R(16,38)                1.7699         calculate D2E/DX2 analytically  !
 ! R19   R(17,18)                1.3974         calculate D2E/DX2 analytically  !
 ! R20   R(17,19)                1.397          calculate D2E/DX2 analytically  !
 ! R21   R(18,20)                1.3892         calculate D2E/DX2 analytically  !
 ! R22   R(18,21)                1.0844         calculate D2E/DX2 analytically  !
 ! R23   R(19,22)                1.3898         calculate D2E/DX2 analytically  !
 ! R24   R(19,23)                1.0845         calculate D2E/DX2 analytically  !
 ! R25   R(20,24)                1.3918         calculate D2E/DX2 analytically  !
 ! R26   R(20,25)                1.0844         calculate D2E/DX2 analytically  !
 ! R27   R(22,24)                1.3908         calculate D2E/DX2 analytically  !
 ! R28   R(22,26)                1.0844         calculate D2E/DX2 analytically  !
 ! R29   R(24,27)                1.0845         calculate D2E/DX2 analytically  !
 ! R30   R(28,29)                1.3929         calculate D2E/DX2 analytically  !
 ! R31   R(28,33)                1.388          calculate D2E/DX2 analytically  !
 ! R32   R(28,34)                1.0846         calculate D2E/DX2 analytically  !
 ! R33   R(29,30)                1.3932         calculate D2E/DX2 analytically  !
 ! R34   R(29,38)                1.7827         calculate D2E/DX2 analytically  !
 ! R35   R(30,31)                1.3881         calculate D2E/DX2 analytically  !
 ! R36   R(30,35)                1.0843         calculate D2E/DX2 analytically  !
 ! R37   R(31,32)                1.3963         calculate D2E/DX2 analytically  !
 ! R38   R(31,36)                1.0855         calculate D2E/DX2 analytically  !
 ! R39   R(32,33)                1.3972         calculate D2E/DX2 analytically  !
 ! R40   R(32,39)                1.5033         calculate D2E/DX2 analytically  !
 ! R41   R(33,37)                1.0853         calculate D2E/DX2 analytically  !
 ! R42   R(39,40)                1.0931         calculate D2E/DX2 analytically  !
 ! R43   R(39,41)                1.0949         calculate D2E/DX2 analytically  !
 ! R44   R(39,42)                1.0919         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,6)              120.3142         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,7)              120.4472         calculate D2E/DX2 analytically  !
 ! A3    A(6,1,7)              119.2384         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              120.0318         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,8)              120.0054         calculate D2E/DX2 analytically  !
 ! A6    A(3,2,8)              119.9617         calculate D2E/DX2 analytically  !
 ! A7    A(2,3,4)              120.8671         calculate D2E/DX2 analytically  !
 ! A8    A(2,3,9)              121.0098         calculate D2E/DX2 analytically  !
 ! A9    A(4,3,9)              118.1228         calculate D2E/DX2 analytically  !
 ! A10   A(3,4,5)              117.5217         calculate D2E/DX2 analytically  !
 ! A11   A(3,4,12)             120.9535         calculate D2E/DX2 analytically  !
 ! A12   A(5,4,12)             121.5222         calculate D2E/DX2 analytically  !
 ! A13   A(4,5,6)              123.0307         calculate D2E/DX2 analytically  !
 ! A14   A(4,5,11)             116.3702         calculate D2E/DX2 analytically  !
 ! A15   A(6,5,11)             120.5625         calculate D2E/DX2 analytically  !
 ! A16   A(1,6,5)              118.217          calculate D2E/DX2 analytically  !
 ! A17   A(1,6,10)             120.1953         calculate D2E/DX2 analytically  !
 ! A18   A(5,6,10)             121.5877         calculate D2E/DX2 analytically  !
 ! A19   A(5,11,15)             95.6899         calculate D2E/DX2 analytically  !
 ! A20   A(4,12,13)            114.1684         calculate D2E/DX2 analytically  !
 ! A21   A(4,12,14)            118.9099         calculate D2E/DX2 analytically  !
 ! A22   A(13,12,14)           126.9159         calculate D2E/DX2 analytically  !
 ! A23   A(11,15,16)           131.3422         calculate D2E/DX2 analytically  !
 ! A24   A(15,16,17)           117.6412         calculate D2E/DX2 analytically  !
 ! A25   A(15,16,38)           132.0787         calculate D2E/DX2 analytically  !
 ! A26   A(17,16,38)           110.1385         calculate D2E/DX2 analytically  !
 ! A27   A(16,17,18)           121.085          calculate D2E/DX2 analytically  !
 ! A28   A(16,17,19)           119.4947         calculate D2E/DX2 analytically  !
 ! A29   A(18,17,19)           119.4191         calculate D2E/DX2 analytically  !
 ! A30   A(17,18,20)           120.1216         calculate D2E/DX2 analytically  !
 ! A31   A(17,18,21)           119.9917         calculate D2E/DX2 analytically  !
 ! A32   A(20,18,21)           119.8763         calculate D2E/DX2 analytically  !
 ! A33   A(17,19,22)           120.2539         calculate D2E/DX2 analytically  !
 ! A34   A(17,19,23)           119.5479         calculate D2E/DX2 analytically  !
 ! A35   A(22,19,23)           120.1946         calculate D2E/DX2 analytically  !
 ! A36   A(18,20,24)           120.2341         calculate D2E/DX2 analytically  !
 ! A37   A(18,20,25)           119.6397         calculate D2E/DX2 analytically  !
 ! A38   A(24,20,25)           120.1261         calculate D2E/DX2 analytically  !
 ! A39   A(19,22,24)           120.1095         calculate D2E/DX2 analytically  !
 ! A40   A(19,22,26)           119.6847         calculate D2E/DX2 analytically  !
 ! A41   A(24,22,26)           120.2052         calculate D2E/DX2 analytically  !
 ! A42   A(20,24,22)           119.8552         calculate D2E/DX2 analytically  !
 ! A43   A(20,24,27)           120.068          calculate D2E/DX2 analytically  !
 ! A44   A(22,24,27)           120.0765         calculate D2E/DX2 analytically  !
 ! A45   A(29,28,33)           119.636          calculate D2E/DX2 analytically  !
 ! A46   A(29,28,34)           120.2204         calculate D2E/DX2 analytically  !
 ! A47   A(33,28,34)           120.1231         calculate D2E/DX2 analytically  !
 ! A48   A(28,29,30)           120.062          calculate D2E/DX2 analytically  !
 ! A49   A(28,29,38)           120.271          calculate D2E/DX2 analytically  !
 ! A50   A(30,29,38)           119.616          calculate D2E/DX2 analytically  !
 ! A51   A(29,30,31)           119.6755         calculate D2E/DX2 analytically  !
 ! A52   A(29,30,35)           120.2675         calculate D2E/DX2 analytically  !
 ! A53   A(31,30,35)           120.0302         calculate D2E/DX2 analytically  !
 ! A54   A(30,31,32)           121.0799         calculate D2E/DX2 analytically  !
 ! A55   A(30,31,36)           119.3254         calculate D2E/DX2 analytically  !
 ! A56   A(32,31,36)           119.5852         calculate D2E/DX2 analytically  !
 ! A57   A(31,32,33)           118.3942         calculate D2E/DX2 analytically  !
 ! A58   A(31,32,39)           120.45           calculate D2E/DX2 analytically  !
 ! A59   A(33,32,39)           121.1506         calculate D2E/DX2 analytically  !
 ! A60   A(28,33,32)           121.1            calculate D2E/DX2 analytically  !
 ! A61   A(28,33,37)           119.352          calculate D2E/DX2 analytically  !
 ! A62   A(32,33,37)           119.5474         calculate D2E/DX2 analytically  !
 ! A63   A(16,38,29)           107.2346         calculate D2E/DX2 analytically  !
 ! A64   A(32,39,40)           110.9293         calculate D2E/DX2 analytically  !
 ! A65   A(32,39,41)           110.5243         calculate D2E/DX2 analytically  !
 ! A66   A(32,39,42)           111.349          calculate D2E/DX2 analytically  !
 ! A67   A(40,39,41)           107.4196         calculate D2E/DX2 analytically  !
 ! A68   A(40,39,42)           108.5734         calculate D2E/DX2 analytically  !
 ! A69   A(41,39,42)           107.9054         calculate D2E/DX2 analytically  !
 ! D1    D(6,1,2,3)              0.8187         calculate D2E/DX2 analytically  !
 ! D2    D(6,1,2,8)           -179.55           calculate D2E/DX2 analytically  !
 ! D3    D(7,1,2,3)           -179.3298         calculate D2E/DX2 analytically  !
 ! D4    D(7,1,2,8)              0.3015         calculate D2E/DX2 analytically  !
 ! D5    D(2,1,6,5)             -0.0668         calculate D2E/DX2 analytically  !
 ! D6    D(2,1,6,10)           179.8648         calculate D2E/DX2 analytically  !
 ! D7    D(7,1,6,5)           -179.9201         calculate D2E/DX2 analytically  !
 ! D8    D(7,1,6,10)             0.0114         calculate D2E/DX2 analytically  !
 ! D9    D(1,2,3,4)             -0.4225         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,3,9)            179.3846         calculate D2E/DX2 analytically  !
 ! D11   D(8,2,3,4)            179.9461         calculate D2E/DX2 analytically  !
 ! D12   D(8,2,3,9)             -0.2469         calculate D2E/DX2 analytically  !
 ! D13   D(2,3,4,5)             -0.7016         calculate D2E/DX2 analytically  !
 ! D14   D(2,3,4,12)           178.7172         calculate D2E/DX2 analytically  !
 ! D15   D(9,3,4,5)            179.486          calculate D2E/DX2 analytically  !
 ! D16   D(9,3,4,12)            -1.0952         calculate D2E/DX2 analytically  !
 ! D17   D(3,4,5,6)              1.5042         calculate D2E/DX2 analytically  !
 ! D18   D(3,4,5,11)          -176.3038         calculate D2E/DX2 analytically  !
 ! D19   D(12,4,5,6)          -177.9111         calculate D2E/DX2 analytically  !
 ! D20   D(12,4,5,11)            4.2809         calculate D2E/DX2 analytically  !
 ! D21   D(3,4,12,13)         -173.1622         calculate D2E/DX2 analytically  !
 ! D22   D(3,4,12,14)            6.0179         calculate D2E/DX2 analytically  !
 ! D23   D(5,4,12,13)            6.2332         calculate D2E/DX2 analytically  !
 ! D24   D(5,4,12,14)         -174.5868         calculate D2E/DX2 analytically  !
 ! D25   D(4,5,6,1)             -1.1283         calculate D2E/DX2 analytically  !
 ! D26   D(4,5,6,10)           178.9412         calculate D2E/DX2 analytically  !
 ! D27   D(11,5,6,1)           176.591          calculate D2E/DX2 analytically  !
 ! D28   D(11,5,6,10)           -3.3396         calculate D2E/DX2 analytically  !
 ! D29   D(4,5,11,15)          170.8573         calculate D2E/DX2 analytically  !
 ! D30   D(6,5,11,15)           -7.0085         calculate D2E/DX2 analytically  !
 ! D31   D(5,11,15,16)         -65.2684         calculate D2E/DX2 analytically  !
 ! D32   D(11,15,16,17)        175.3236         calculate D2E/DX2 analytically  !
 ! D33   D(11,15,16,38)          0.1378         calculate D2E/DX2 analytically  !
 ! D34   D(15,16,17,18)        127.1613         calculate D2E/DX2 analytically  !
 ! D35   D(15,16,17,19)        -52.4309         calculate D2E/DX2 analytically  !
 ! D36   D(38,16,17,18)        -56.6429         calculate D2E/DX2 analytically  !
 ! D37   D(38,16,17,19)        123.7649         calculate D2E/DX2 analytically  !
 ! D38   D(15,16,38,29)        -22.0836         calculate D2E/DX2 analytically  !
 ! D39   D(17,16,38,29)        162.4582         calculate D2E/DX2 analytically  !
 ! D40   D(16,17,18,20)       -178.6337         calculate D2E/DX2 analytically  !
 ! D41   D(16,17,18,21)          0.189          calculate D2E/DX2 analytically  !
 ! D42   D(19,17,18,20)          0.9588         calculate D2E/DX2 analytically  !
 ! D43   D(19,17,18,21)        179.7815         calculate D2E/DX2 analytically  !
 ! D44   D(16,17,19,22)        179.1234         calculate D2E/DX2 analytically  !
 ! D45   D(16,17,19,23)         -1.5651         calculate D2E/DX2 analytically  !
 ! D46   D(18,17,19,22)         -0.4757         calculate D2E/DX2 analytically  !
 ! D47   D(18,17,19,23)        178.8358         calculate D2E/DX2 analytically  !
 ! D48   D(17,18,20,24)         -0.8532         calculate D2E/DX2 analytically  !
 ! D49   D(17,18,20,25)        179.0901         calculate D2E/DX2 analytically  !
 ! D50   D(21,18,20,24)       -179.6772         calculate D2E/DX2 analytically  !
 ! D51   D(21,18,20,25)          0.2661         calculate D2E/DX2 analytically  !
 ! D52   D(17,19,22,24)         -0.1163         calculate D2E/DX2 analytically  !
 ! D53   D(17,19,22,26)        179.5928         calculate D2E/DX2 analytically  !
 ! D54   D(23,19,22,24)       -179.4234         calculate D2E/DX2 analytically  !
 ! D55   D(23,19,22,26)          0.2858         calculate D2E/DX2 analytically  !
 ! D56   D(18,20,24,22)          0.2558         calculate D2E/DX2 analytically  !
 ! D57   D(18,20,24,27)       -179.5601         calculate D2E/DX2 analytically  !
 ! D58   D(25,20,24,22)       -179.6872         calculate D2E/DX2 analytically  !
 ! D59   D(25,20,24,27)          0.4968         calculate D2E/DX2 analytically  !
 ! D60   D(19,22,24,20)          0.2292         calculate D2E/DX2 analytically  !
 ! D61   D(19,22,24,27)       -179.9549         calculate D2E/DX2 analytically  !
 ! D62   D(26,22,24,20)       -179.4785         calculate D2E/DX2 analytically  !
 ! D63   D(26,22,24,27)          0.3375         calculate D2E/DX2 analytically  !
 ! D64   D(33,28,29,30)         -2.589          calculate D2E/DX2 analytically  !
 ! D65   D(33,28,29,38)       -179.9842         calculate D2E/DX2 analytically  !
 ! D66   D(34,28,29,30)        179.0571         calculate D2E/DX2 analytically  !
 ! D67   D(34,28,29,38)          1.6619         calculate D2E/DX2 analytically  !
 ! D68   D(29,28,33,32)          1.121          calculate D2E/DX2 analytically  !
 ! D69   D(29,28,33,37)       -178.5938         calculate D2E/DX2 analytically  !
 ! D70   D(34,28,33,32)        179.4765         calculate D2E/DX2 analytically  !
 ! D71   D(34,28,33,37)         -0.2383         calculate D2E/DX2 analytically  !
 ! D72   D(28,29,30,31)          2.1425         calculate D2E/DX2 analytically  !
 ! D73   D(28,29,30,35)       -179.7425         calculate D2E/DX2 analytically  !
 ! D74   D(38,29,30,31)        179.5548         calculate D2E/DX2 analytically  !
 ! D75   D(38,29,30,35)         -2.3302         calculate D2E/DX2 analytically  !
 ! D76   D(28,29,38,16)        -70.689          calculate D2E/DX2 analytically  !
 ! D77   D(30,29,38,16)        111.9042         calculate D2E/DX2 analytically  !
 ! D78   D(29,30,31,32)         -0.214          calculate D2E/DX2 analytically  !
 ! D79   D(29,30,31,36)        178.6587         calculate D2E/DX2 analytically  !
 ! D80   D(35,30,31,32)       -178.3336         calculate D2E/DX2 analytically  !
 ! D81   D(35,30,31,36)          0.5391         calculate D2E/DX2 analytically  !
 ! D82   D(30,31,32,33)         -1.2321         calculate D2E/DX2 analytically  !
 ! D83   D(30,31,32,39)        179.5898         calculate D2E/DX2 analytically  !
 ! D84   D(36,31,32,33)        179.8982         calculate D2E/DX2 analytically  !
 ! D85   D(36,31,32,39)          0.72           calculate D2E/DX2 analytically  !
 ! D86   D(31,32,33,28)          0.7756         calculate D2E/DX2 analytically  !
 ! D87   D(31,32,33,37)       -179.5102         calculate D2E/DX2 analytically  !
 ! D88   D(39,32,33,28)        179.9477         calculate D2E/DX2 analytically  !
 ! D89   D(39,32,33,37)         -0.3381         calculate D2E/DX2 analytically  !
 ! D90   D(31,32,39,40)        -43.3109         calculate D2E/DX2 analytically  !
 ! D91   D(31,32,39,41)         75.7288         calculate D2E/DX2 analytically  !
 ! D92   D(31,32,39,42)       -164.3506         calculate D2E/DX2 analytically  !
 ! D93   D(33,32,39,40)        137.5339         calculate D2E/DX2 analytically  !
 ! D94   D(33,32,39,41)       -103.4264         calculate D2E/DX2 analytically  !
 ! D95   D(33,32,39,42)         16.4942         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=    200 maximum allowed number of steps=    252.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.460883   -2.958126    1.917252
      2          6           0       -1.807634   -3.157980    2.200863
      3          6           0       -2.780434   -2.580072    1.396194
      4          6           0       -2.427871   -1.788945    0.304459
      5          6           0       -1.074756   -1.591811    0.065513
      6          6           0       -0.080454   -2.166205    0.838651
      7          1           0        0.304229   -3.415004    2.534625
      8          1           0       -2.098453   -3.770152    3.047048
      9          1           0       -3.834366   -2.733453    1.596774
     10          1           0        0.968410   -2.010156    0.620952
     11         53           0       -0.578089   -0.278605   -1.538019
     12          6           0       -3.492300   -1.178162   -0.596060
     13          8           0       -3.030128   -0.596478   -1.627566
     14          8           0       -4.677309   -1.299031   -0.283629
     15          6           0        1.487187   -0.196139   -1.108977
     16          6           0        2.154357    0.299417   -0.055993
     17          6           0        3.634673    0.099486   -0.016677
     18          6           0        4.503785    1.178195    0.167263
     19          6           0        4.159608   -1.185430   -0.174744
     20          6           0        5.877849    0.973432    0.172238
     21          1           0        4.106521    2.179984    0.287351
     22          6           0        5.534676   -1.386917   -0.159028
     23          1           0        3.486446   -2.026680   -0.298644
     24          6           0        6.395977   -0.308338    0.011980
     25          1           0        6.545466    1.818194    0.300811
     26          1           0        5.931952   -2.389127   -0.275939
     27          1           0        7.468877   -0.466072    0.023427
     28          6           0       -0.175747    2.846566    0.257701
     29          6           0       -0.017469    1.753175    1.106048
     30          6           0       -1.123882    1.203561    1.749980
     31          6           0       -2.388232    1.722362    1.507149
     32          6           0       -2.571885    2.792355    0.629018
     33          6           0       -1.446660    3.349769    0.016399
     34          1           0        0.685886    3.286031   -0.232979
     35          1           0       -1.003901    0.355006    2.414338
     36          1           0       -3.248888    1.275680    1.995058
     37          1           0       -1.567027    4.187276   -0.663302
     38         16           0        1.607056    1.093421    1.428165
     39          6           0       -3.948689    3.337162    0.369406
     40          1           0       -4.670586    2.527140    0.237068
     41          1           0       -4.287636    3.943253    1.215964
     42          1           0       -3.965319    3.966974   -0.522344
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390725   0.000000
     3  C    2.407227   1.388456   0.000000
     4  C    2.799487   2.419772   1.393581   0.000000
     5  C    2.381721   2.747674   2.378384   1.388120   0.000000
     6  C    1.391131   2.412963   2.787836   2.436812   1.384308
     7  H    1.084105   2.153468   3.392386   3.883565   3.364840
     8  H    2.148828   1.084140   2.146324   3.399337   3.831798
     9  H    3.396111   2.157033   1.083758   2.130822   3.356122
    10  H    2.149865   3.394118   3.870353   3.418161   2.158252
    11  I    4.374068   4.876661   4.330898   3.016214   2.131315
    12  C    4.321400   3.818450   2.537948   1.522169   2.540335
    13  O    4.974348   4.765779   3.624930   2.348917   2.771405
    14  O    5.037333   4.226515   2.839191   2.376096   3.631254
    15  C    4.536696   5.530225   5.492869   4.456738   3.144977
    16  C    4.620039   5.722269   5.895122   5.048564   3.744152
    17  C    5.464673   6.719172   7.094352   6.357967   5.004594
    18  C    6.694740   7.922875   8.288226   7.541260   6.229238
    19  C    5.372880   6.718812   7.251004   6.632401   5.255610
    20  C    7.660401   8.958266   9.438820   8.754039   7.411517
    21  H    7.065262   8.193450   8.444988   7.645323   6.412588
    22  C    6.536541   7.912981   8.543032   7.986151   6.616418
    23  H    4.621601   5.962773   6.515559   5.949739   4.596334
    24  C    7.593943   8.956054   9.554232   8.951985   7.580371
    25  H    8.632209   9.906906  10.369041   9.671207   8.351723
    26  H    6.782491   8.162529   8.873452   8.401412   7.060188
    27  H    8.525139   9.901578  10.554708   9.988723   8.617582
    28  C    6.043994   6.518704   6.126089   5.153854   4.532587
    29  C    4.801148   5.340670   5.147348   4.358807   3.659167
    30  C    4.217486   4.437776   4.145505   3.570015   3.264038
    31  C    5.078368   4.963474   4.321698   3.711780   3.845423
    32  C    6.259705   6.201715   5.430932   4.595040   4.666888
    33  C    6.661422   6.874080   6.232640   5.239479   4.955798
    34  H    6.702840   7.325743   7.005765   5.978269   5.194449
    35  H    3.393937   3.610073   3.578739   3.328033   3.051573
    36  H    5.069925   4.666574   3.930001   3.595013   4.083197
    37  H    7.677212   7.887593   7.177108   6.114968   5.845626
    38  S    4.574998   5.507411   5.722381   5.084426   4.032295
    39  C    7.361472   7.079917   6.118233   5.347343   5.713722
    40  H    7.115670   6.661349   5.567752   4.864453   5.470391
    41  H    7.922429   7.586036   6.697605   6.094888   6.502543
    42  H    8.135706   7.926943   6.924489   6.014811   6.292934
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.140983   0.000000
     8  H    3.394405   2.482255   0.000000
     9  H    3.871482   4.297912   2.488259   0.000000
    10  H    1.082525   2.465133   4.288260   4.953993   0.000000
    11  I    3.075587   5.215545   5.960306   5.143593   3.170344
    12  C    3.830838   5.405394   4.683317   2.710066   4.698007
    13  O    4.152932   6.032069   5.726451   3.950928   4.800273
    14  O    4.810673   6.102099   4.883682   2.510784   5.761780
    15  C    3.183067   5.003630   6.550033   6.486754   2.559774
    16  C    3.445876   4.891952   6.654070   6.913374   2.683068
    17  C    4.434762   5.472900   7.565001   8.149559   3.459208
    18  C    5.714107   6.658690   8.738927   9.320368   4.782289
    19  C    4.468447   5.213025   7.498270   8.332963   3.390730
    20  C    6.767777   7.476930   9.715324  10.492732   5.762442
    21  H    6.060037   7.128222   9.028939   9.429429   5.245598
    22  C    5.756070   6.223060   8.615300   9.626783   4.674140
    23  H    3.746423   4.481223   6.739766   7.595158   2.680753
    24  C    6.788167   7.288656   9.661839  10.632623   5.720622
    25  H    7.750324   8.445669  10.653111  11.407801   6.772172
    26  H    6.118908   6.373614   8.799823   9.950205   5.058140
    27  H    7.781224   8.144599  10.563760  11.635280   6.708003
    28  C    5.047223   6.679971   7.433587   6.805529   5.002879
    29  C    3.928996   5.371629   6.213302   5.910951   3.920451
    30  C    3.643430   4.897582   5.231634   4.782288   3.997545
    31  C    4.570961   5.890465   5.711652   4.685469   5.097458
    32  C    5.553242   7.101738   7.009815   5.750214   5.966395
    33  C    5.741828   7.427599   7.765497   6.723415   5.909894
    34  H    5.609148   7.260108   8.264432   7.746926   5.372021
    35  H    3.113206   3.992324   4.314545   4.268316   3.563739
    36  H    4.819006   5.909170   5.281156   4.071187   5.520008
    37  H    6.695706   8.457127   8.796009   7.625304   6.818058
    38  S    3.717577   4.821567   6.325023   6.654507   3.269809
    39  C    6.743180   8.268448   7.817100   6.194503   7.268765
    40  H    6.592321   8.083108   7.359874   5.497445   7.247944
    41  H    7.427531   8.773143   8.224476   6.702900   7.963864
    42  H    7.386499   9.059122   8.722893   7.028765   7.834213
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.192039   0.000000
    13  O    2.474178   1.271206   0.000000
    14  O    4.406628   1.231450   2.238962   0.000000
    15  C    2.110981   5.101249   4.564575   6.316532   0.000000
    16  C    3.161767   5.861710   5.491025   7.019866   1.341442
    17  C    4.494975   7.263733   6.891945   8.433040   2.427387
    18  C    5.554790   8.370929   7.945484   9.520107   3.552104
    19  C    5.012646   7.663502   7.358659   8.838318   2.998887
    20  C    6.794977   9.644653   9.222579  10.806631   4.720945
    21  H    5.596625   8.354618   7.893504   9.464948   3.802184
    22  C    6.363636   9.039960   8.725667  10.213123   4.324641
    23  H    4.594808   7.036429   6.802738   8.196133   2.829232
    24  C    7.144297   9.945066   9.571969  11.121444   5.036403
    25  H    7.650026  10.513766  10.061873  11.662304   5.624164
    26  H    6.959007   9.507126   9.239013  10.665120   5.025842
    27  H    8.199202  11.001738  10.628824  12.178585   6.093916
    28  C    3.626732   5.284588   4.853481   6.143539   3.727092
    29  C    3.381348   4.854313   4.697832   5.741191   3.312122
    30  C    3.647690   4.097061   4.275714   4.798476   4.117096
    31  C    4.068604   3.749066   3.951644   4.192323   5.054071
    32  C    4.254652   4.255935   4.097114   4.690967   5.331772
    33  C    4.041748   5.006187   4.558822   5.669079   4.737868
    34  H    4.000924   6.125201   5.552253   7.056148   3.678989
    35  H    4.025407   4.195859   4.620379   4.848586   4.350061
    36  H    4.693783   3.576938   4.083655   3.723162   5.850785
    37  H    4.656954   5.700800   5.094583   6.318035   5.361080
    38  S    3.931356   5.938098   5.804888   6.938826   2.848583
    39  C    5.298395   4.639889   4.506126   4.738315   6.649705
    40  H    5.269883   3.976396   3.990608   3.861445   6.866313
    41  H    6.258534   5.490435   5.502376   5.466458   7.475861
    42  H    5.525384   5.167360   4.787608   5.319278   6.885163
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494274   0.000000
    18  C    2.518314   1.397427   0.000000
    19  C    2.497980   1.396979   2.412913   0.000000
    20  C    3.790881   2.414810   1.389246   2.780905   0.000000
    21  H    2.732281   2.154889   1.084353   3.397405   2.146304
    22  C    3.779007   2.416541   2.783703   1.389840   2.408060
    23  H    2.691481   2.149897   3.394594   1.084527   3.865386
    24  C    4.285479   2.791405   2.411283   2.409461   1.391788
    25  H    4.660025   3.395213   2.143804   3.865259   1.084374
    26  H    4.641861   3.396749   3.868058   2.144838   3.392726
    27  H    5.369954   3.875898   3.393534   3.392346   2.150741
    28  C    3.466375   4.705426   4.968869   5.936270   6.337346
    29  C    2.860171   4.163333   4.653349   5.265339   6.019533
    30  C    3.850437   5.194603   5.846048   6.109591   7.180979
    31  C    5.010319   6.421149   7.042110   7.359227   8.406603
    32  C    5.387146   6.796310   7.272127   7.860140   8.655353
    33  C    4.719874   6.032029   6.336110   7.213516   7.701928
    34  H    3.332806   4.346976   4.379443   5.662517   5.698140
    35  H    4.010015   5.243233   6.005130   5.978136   7.264155
    36  H    5.861310   7.267319   7.965819   8.102525   9.311893
    37  H    5.415992   6.647243   6.826358   7.867592   8.151877
    38  S    1.769945   2.680803   3.160395   3.778624   4.453249
    39  C    6.830522   8.254634   8.726186   9.300238  10.108756
    40  H    7.185296   8.656513   9.273274   9.587757  10.662443
    41  H    7.509640   8.891396   9.275473   9.979649  10.641724
    42  H    7.149748   8.542426   8.943074   9.627177  10.311726
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.868031   0.000000
    23  H    4.292308   2.150357   0.000000
    24  C    3.392519   1.390833   3.393311   0.000000
    25  H    2.465669   3.392033   4.949748   2.151257   0.000000
    26  H    4.952400   1.084399   2.472323   2.151255   4.290756
    27  H    4.286806   2.149972   4.289404   1.084493   2.479415
    28  C    4.333939   7.120742   6.121250   7.293926   6.799567
    29  C    4.226077   6.502839   5.342086   6.824889   6.612469
    30  C    5.518134   7.395355   5.990529   7.864780   7.829225
    31  C    6.624133   8.672729   7.199170   9.139015   9.015287
    32  C    6.715120   9.154434   7.796604   9.508816   9.175118
    33  C    5.681517   8.438366   7.303492   8.653827   8.142524
    34  H    3.632468   6.734440   6.006026   6.751639   6.064170
    35  H    5.828467   7.239440   5.761590   7.808300   7.975015
    36  H    7.605003   9.427646   7.844194   9.973221   9.954605
    37  H    6.092792   9.042129   8.017719   9.169296   8.506151
    38  S    2.954556   4.908916   4.031006   5.186933   5.117042
    39  C    8.138317  10.608034   9.192297  10.974039  10.603738
    40  H    8.784114  10.937281   9.357427  11.426260  11.238616
    41  H    8.627474  11.259624   9.918190  11.561366  11.077431
    42  H    8.306837  10.910823   9.565706  11.221419  10.759714
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.479899   0.000000
    28  C    8.062335   8.334790   0.000000
    29  C    7.379984   7.883052   1.392928   0.000000
    30  C    8.172916   8.922117   2.413570   1.393152   0.000000
    31  C    9.450355  10.205551   2.778497   2.404651   1.388057
    32  C    9.999097  10.573599   2.425344   2.798659   2.424363
    33  C    9.352235   9.697809   1.388042   2.403962   2.777714
    34  H    7.728549   7.755836   1.084577   2.153451   3.397656
    35  H    7.929307   8.841866   3.397763   2.153961   1.084349
    36  H   10.142784  11.035919   3.863973   3.385323   2.140307
    37  H    9.981674  10.186894   2.140423   3.384757   3.863012
    38  S    5.808342   6.226255   2.760777   1.782727   2.752039
    39  C   11.438266  12.039315   3.806344   4.301877   3.799707
    40  H   11.698148  12.504860   4.506222   4.796420   4.076748
    41  H   12.114652  12.612688   4.362181   4.800297   4.219055
    42  H   11.765063  12.275610   4.027982   4.810206   4.568771
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.396326   0.000000
    33  C    2.399447   1.397191   0.000000
    34  H    3.863070   3.405852   2.148023   0.000000
    35  H    2.146864   3.403911   3.861962   4.295879   0.000000
    36  H    1.085499   2.150512   3.385995   4.948546   2.462398
    37  H    3.385415   2.150729   1.085311   2.464353   4.947249
    38  S    4.045260   4.581327   4.050848   2.900947   2.887021
    39  C    2.517353   1.503264   2.526840   4.673839   4.663344
    40  H    2.733114   2.151397   3.334533   5.430345   4.785734
    41  H    2.936815   2.147760   3.140434   5.221810   5.009444
    42  H    3.412379   2.155695   2.648552   4.709684   5.517283
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.286365   0.000000
    38  S    4.892318   4.901120   0.000000
    39  C    2.717016   2.731573   6.084542   0.000000
    40  H    2.584165   3.633015   6.548515   1.093062   0.000000
    41  H    2.966805   3.315554   6.550875   1.094939   1.763594
    42  H    3.754151   2.412510   6.566061   1.091860   1.774043
                   41         42
    41  H    0.000000
    42  H    1.768097   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.450471   -2.966821    1.900123
      2          6           0       -1.796723   -3.166192    2.186432
      3          6           0       -2.770910   -2.584524    1.386162
      4          6           0       -2.420227   -1.790084    0.296229
      5          6           0       -1.067503   -1.593591    0.054560
      6          6           0       -0.071889   -2.171662    0.823256
      7          1           0        0.315690   -3.426604    2.514028
      8          1           0       -2.086083   -3.780913    3.031268
      9          1           0       -3.824501   -2.737455    1.588863
     10          1           0        0.976595   -2.015999    0.603458
     11         53           0       -0.573435   -0.275498   -1.545762
     12          6           0       -3.486247   -1.175118   -0.599549
     13          8           0       -3.026031   -0.590441   -1.630237
     14          8           0       -4.670600   -1.295776   -0.284559
     15          6           0        1.492997   -0.196694   -1.121622
     16          6           0        2.163334    0.294581   -0.068643
     17          6           0        3.643527    0.092934   -0.033714
     18          6           0        4.514260    1.170084    0.151694
     19          6           0        4.166679   -1.192001   -0.197441
     20          6           0        5.888110    0.963835    0.152532
     21          1           0        4.118379    2.171885    0.276164
     22          6           0        5.541564   -1.395011   -0.185853
     23          1           0        3.492302   -2.032106   -0.322497
     24          6           0        6.404453   -0.317939   -0.013358
     25          1           0        6.556958    1.807442    0.282287
     26          1           0        5.937465   -2.397244   -0.307148
     27          1           0        7.477207   -0.476859   -0.005133
     28          6           0       -0.163229    2.843146    0.259502
     29          6           0       -0.004007    1.746721    1.103747
     30          6           0       -1.109398    1.196115    1.748588
     31          6           0       -2.373791    1.717088    1.510683
     32          6           0       -2.558487    2.790243    0.636638
     33          6           0       -1.434198    3.348522    0.023089
     34          1           0        0.697647    3.283347   -0.231847
     35          1           0       -0.988669    0.345189    2.409770
     36          1           0       -3.233704    1.269679    1.999234
     37          1           0       -1.555363    4.188453   -0.653472
     38         16           0        1.620606    1.084143    1.419558
     39          6           0       -3.935348    3.337398    0.382322
     40          1           0       -4.658447    2.528602    0.249055
     41          1           0       -4.271521    3.940983    1.231772
     42          1           0       -3.953531    3.970242   -0.507249
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2595066           0.1186176           0.1040997
 General basis read from cards:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3402.6975269536 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3402.6609265503 Hartrees.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3402.6553033331 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.02D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.72D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38449200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2024.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.79D-15 for   2594   2287.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   3570.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.76D-15 for   1753   1370.
 Restarting incremental Fock formation.
 Error on total polarization charges =  0.06573
 SCF Done:  E(RwB97XD) =  -8316.23843455     A.U. after   22 cycles
            NFock= 22  Conv=0.35D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.53
 (included in total energy above)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   713
 NBasis=   716 NAE=   117 NBE=   117 NFC=     0 NFV=     0
 NROrb=    713 NOA=   117 NOB=   117 NVA=   596 NVB=   596

 **** Warning!!: The largest alpha MO coefficient is  0.15491463D+03

 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do    43 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  37.7810, EpsInf=   2.0678)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
          IDoAtm=111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  37.7810, EpsInf=   2.0678)
          Differentiating once with respect to nuclear coordinates.
 Defaulting to unpruned grid for atomic number  53.
 CalDSu exits because no D1Ps are significant.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
          There are   129 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.
    123 vectors produced by pass  0 Test12= 6.97D-14 1.00D-09 XBig12= 2.56D-01 7.01D-02.
 AX will form   123 AO Fock derivatives at one time.
    123 vectors produced by pass  1 Test12= 6.97D-14 1.00D-09 XBig12= 1.28D-02 2.74D-02.
    123 vectors produced by pass  2 Test12= 6.97D-14 1.00D-09 XBig12= 5.49D-04 3.22D-03.
    123 vectors produced by pass  3 Test12= 6.97D-14 1.00D-09 XBig12= 8.57D-06 4.16D-04.
    123 vectors produced by pass  4 Test12= 6.97D-14 1.00D-09 XBig12= 1.44D-07 4.99D-05.
    123 vectors produced by pass  5 Test12= 6.97D-14 1.00D-09 XBig12= 1.56D-09 3.84D-06.
    122 vectors produced by pass  6 Test12= 6.97D-14 1.00D-09 XBig12= 1.41D-11 2.62D-07.
     91 vectors produced by pass  7 Test12= 6.97D-14 1.00D-09 XBig12= 1.12D-13 1.82D-08.
     15 vectors produced by pass  8 Test12= 6.97D-14 1.00D-09 XBig12= 8.74D-16 2.38D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-16
 Solved reduced A of dimension   966 with   129 vectors.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.

 **********************************************************************

            Population analysis using the SCF Density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- **********-176.56427-165.93309-165.93217-165.93083
 Alpha  occ. eigenvalues --  -89.00816 -35.98663 -31.46763 -31.46481 -31.46082
 Alpha  occ. eigenvalues --  -23.11109 -23.11089 -23.10799 -23.10603 -23.10553
 Alpha  occ. eigenvalues --  -19.19653 -19.18463 -10.37317 -10.33154 -10.31336
 Alpha  occ. eigenvalues --  -10.30800 -10.29829 -10.29746 -10.29734 -10.29576
 Alpha  occ. eigenvalues --  -10.29358 -10.29070 -10.28977 -10.28935 -10.28897
 Alpha  occ. eigenvalues --  -10.28469 -10.28423 -10.28395 -10.28371 -10.28354
 Alpha  occ. eigenvalues --  -10.28304 -10.28299 -10.26902 -10.25244  -8.04967
 Alpha  occ. eigenvalues --   -6.49390  -5.99891  -5.99443  -5.98927  -4.89813
 Alpha  occ. eigenvalues --   -4.89191  -4.88231  -2.15307  -2.15284  -2.14401
 Alpha  occ. eigenvalues --   -2.13873  -2.13730  -1.13770  -1.04845  -0.97413
 Alpha  occ. eigenvalues --   -0.97081  -0.96444  -0.91313  -0.87840  -0.86764
 Alpha  occ. eigenvalues --   -0.85934  -0.84903  -0.84599  -0.83061  -0.80403
 Alpha  occ. eigenvalues --   -0.77631  -0.74264  -0.71838  -0.70432  -0.70157
 Alpha  occ. eigenvalues --   -0.69533  -0.68061  -0.66950  -0.63515  -0.62341
 Alpha  occ. eigenvalues --   -0.59276  -0.58157  -0.55886  -0.55671  -0.55384
 Alpha  occ. eigenvalues --   -0.54555  -0.53935  -0.53595  -0.52618  -0.52040
 Alpha  occ. eigenvalues --   -0.51534  -0.50629  -0.50354  -0.50209  -0.49936
 Alpha  occ. eigenvalues --   -0.49771  -0.49308  -0.47004  -0.46405  -0.46124
 Alpha  occ. eigenvalues --   -0.45662  -0.44674  -0.44390  -0.43704  -0.42318
 Alpha  occ. eigenvalues --   -0.42231  -0.42043  -0.41417  -0.40015  -0.38662
 Alpha  occ. eigenvalues --   -0.37863  -0.34264  -0.34020  -0.33765  -0.33489
 Alpha  occ. eigenvalues --   -0.33280  -0.33194  -0.32158  -0.32135  -0.30917
 Alpha  occ. eigenvalues --   -0.27361  -0.23730
 Alpha virt. eigenvalues --    0.02042   0.02975   0.04425   0.04770   0.05313
 Alpha virt. eigenvalues --    0.05528   0.05767   0.06355   0.07025   0.07611
 Alpha virt. eigenvalues --    0.08052   0.08497   0.08585   0.08924   0.09234
 Alpha virt. eigenvalues --    0.09572   0.10180   0.10336   0.10530   0.10812
 Alpha virt. eigenvalues --    0.10948   0.11461   0.11938   0.12248   0.12379
 Alpha virt. eigenvalues --    0.12774   0.13123   0.13230   0.13907   0.14104
 Alpha virt. eigenvalues --    0.14309   0.14689   0.14958   0.15278   0.15452
 Alpha virt. eigenvalues --    0.15842   0.16029   0.16555   0.16776   0.17254
 Alpha virt. eigenvalues --    0.17511   0.17849   0.17966   0.18759   0.18916
 Alpha virt. eigenvalues --    0.19297   0.19579   0.19977   0.20149   0.20324
 Alpha virt. eigenvalues --    0.20592   0.20800   0.21267   0.21396   0.22021
 Alpha virt. eigenvalues --    0.22224   0.22451   0.22708   0.22874   0.23401
 Alpha virt. eigenvalues --    0.23613   0.23795   0.23967   0.24391   0.24419
 Alpha virt. eigenvalues --    0.24533   0.25058   0.25158   0.25403   0.25810
 Alpha virt. eigenvalues --    0.26047   0.26257   0.26680   0.26718   0.27060
 Alpha virt. eigenvalues --    0.27181   0.27503   0.27695   0.27910   0.28066
 Alpha virt. eigenvalues --    0.28175   0.28472   0.28898   0.28977   0.29156
 Alpha virt. eigenvalues --    0.29259   0.29594   0.29872   0.30107   0.30405
 Alpha virt. eigenvalues --    0.30703   0.31004   0.31323   0.31360   0.31707
 Alpha virt. eigenvalues --    0.31888   0.32018   0.32253   0.32598   0.33328
 Alpha virt. eigenvalues --    0.33447   0.33578   0.33710   0.34032   0.34388
 Alpha virt. eigenvalues --    0.34617   0.35090   0.35450   0.35559   0.36013
 Alpha virt. eigenvalues --    0.36101   0.36397   0.36694   0.36969   0.37247
 Alpha virt. eigenvalues --    0.37555   0.38019   0.38338   0.38380   0.38726
 Alpha virt. eigenvalues --    0.38869   0.39278   0.40014   0.40322   0.40843
 Alpha virt. eigenvalues --    0.41053   0.41349   0.41513   0.42217   0.42882
 Alpha virt. eigenvalues --    0.43692   0.43887   0.44302   0.44583   0.44765
 Alpha virt. eigenvalues --    0.45414   0.46017   0.46188   0.46646   0.47431
 Alpha virt. eigenvalues --    0.48281   0.48532   0.49284   0.50345   0.51132
 Alpha virt. eigenvalues --    0.51983   0.52625   0.52889   0.54157   0.54671
 Alpha virt. eigenvalues --    0.55832   0.56074   0.56879   0.57088   0.57351
 Alpha virt. eigenvalues --    0.58452   0.59161   0.59981   0.60488   0.61410
 Alpha virt. eigenvalues --    0.61572   0.62214   0.62648   0.62746   0.63329
 Alpha virt. eigenvalues --    0.63826   0.64445   0.64613   0.64784   0.64989
 Alpha virt. eigenvalues --    0.65742   0.65901   0.66673   0.67228   0.67663
 Alpha virt. eigenvalues --    0.67982   0.68679   0.69232   0.69364   0.69681
 Alpha virt. eigenvalues --    0.70333   0.70873   0.71425   0.72101   0.72509
 Alpha virt. eigenvalues --    0.73515   0.73812   0.74108   0.74245   0.75286
 Alpha virt. eigenvalues --    0.76012   0.76583   0.76654   0.77334   0.78031
 Alpha virt. eigenvalues --    0.78473   0.78813   0.78888   0.79293   0.79593
 Alpha virt. eigenvalues --    0.79803   0.80550   0.80890   0.81124   0.81475
 Alpha virt. eigenvalues --    0.81553   0.82068   0.82206   0.82797   0.83282
 Alpha virt. eigenvalues --    0.83926   0.84062   0.84574   0.84913   0.85883
 Alpha virt. eigenvalues --    0.85938   0.86290   0.86684   0.86996   0.87477
 Alpha virt. eigenvalues --    0.88109   0.88416   0.89712   0.90346   0.90910
 Alpha virt. eigenvalues --    0.91139   0.91645   0.92120   0.92631   0.92840
 Alpha virt. eigenvalues --    0.93166   0.94110   0.94569   0.94687   0.94981
 Alpha virt. eigenvalues --    0.95886   0.96791   0.97265   0.97652   0.98703
 Alpha virt. eigenvalues --    0.99048   0.99396   1.00706   1.01484   1.02155
 Alpha virt. eigenvalues --    1.02780   1.03226   1.03623   1.04891   1.05460
 Alpha virt. eigenvalues --    1.05867   1.06501   1.06878   1.07497   1.08318
 Alpha virt. eigenvalues --    1.09433   1.09649   1.10193   1.11220   1.11490
 Alpha virt. eigenvalues --    1.11641   1.12669   1.13235   1.13583   1.14456
 Alpha virt. eigenvalues --    1.14711   1.15147   1.16062   1.16892   1.17161
 Alpha virt. eigenvalues --    1.17811   1.18577   1.18871   1.19801   1.20662
 Alpha virt. eigenvalues --    1.21605   1.21672   1.22049   1.23141   1.23644
 Alpha virt. eigenvalues --    1.24144   1.25697   1.26683   1.26978   1.28814
 Alpha virt. eigenvalues --    1.29643   1.31203   1.32060   1.33236   1.34943
 Alpha virt. eigenvalues --    1.35676   1.38476   1.38753   1.40285   1.41781
 Alpha virt. eigenvalues --    1.43809   1.44616   1.45276   1.46632   1.47442
 Alpha virt. eigenvalues --    1.48248   1.48727   1.49005   1.51386   1.52707
 Alpha virt. eigenvalues --    1.54799   1.56827   1.58483   1.59328   1.59883
 Alpha virt. eigenvalues --    1.60235   1.60731   1.61757   1.61971   1.62680
 Alpha virt. eigenvalues --    1.62847   1.64051   1.65026   1.65270   1.65367
 Alpha virt. eigenvalues --    1.66240   1.66442   1.66548   1.67006   1.67685
 Alpha virt. eigenvalues --    1.67994   1.68602   1.69035   1.70848   1.71591
 Alpha virt. eigenvalues --    1.71787   1.73018   1.73935   1.74289   1.75398
 Alpha virt. eigenvalues --    1.76163   1.77053   1.77454   1.78430   1.79809
 Alpha virt. eigenvalues --    1.80048   1.81611   1.82072   1.83573   1.84372
 Alpha virt. eigenvalues --    1.84905   1.85365   1.85759   1.86482   1.86820
 Alpha virt. eigenvalues --    1.87688   1.88568   1.88824   1.90364   1.91569
 Alpha virt. eigenvalues --    1.91892   1.92540   1.92899   1.93374   1.95032
 Alpha virt. eigenvalues --    1.95713   1.98227   1.99181   2.00157   2.01145
 Alpha virt. eigenvalues --    2.01613   2.02107   2.02275   2.02496   2.02814
 Alpha virt. eigenvalues --    2.03283   2.04372   2.04711   2.05535   2.05750
 Alpha virt. eigenvalues --    2.06011   2.07187   2.07348   2.07990   2.08773
 Alpha virt. eigenvalues --    2.09526   2.10719   2.10933   2.11031   2.11688
 Alpha virt. eigenvalues --    2.12029   2.13244   2.14807   2.16268   2.16787
 Alpha virt. eigenvalues --    2.17489   2.18401   2.18665   2.19035   2.19459
 Alpha virt. eigenvalues --    2.19922   2.22185   2.22943   2.26885   2.28452
 Alpha virt. eigenvalues --    2.29780   2.32226   2.34250   2.34889   2.35666
 Alpha virt. eigenvalues --    2.37970   2.41862   2.43326   2.44100   2.45587
 Alpha virt. eigenvalues --    2.47016   2.47839   2.48576   2.50199   2.50779
 Alpha virt. eigenvalues --    2.51284   2.52420   2.52772   2.54536   2.55046
 Alpha virt. eigenvalues --    2.56143   2.56882   2.58835   2.60955   2.61547
 Alpha virt. eigenvalues --    2.67563   2.68091   2.69175   2.69859   2.72191
 Alpha virt. eigenvalues --    2.73108   2.73651   2.74077   2.75215   2.76842
 Alpha virt. eigenvalues --    2.79326   2.80042   2.80556   2.80641   2.81360
 Alpha virt. eigenvalues --    2.83077   2.83339   2.84282   2.84907   2.85463
 Alpha virt. eigenvalues --    2.86112   2.86578   2.86778   2.87287   2.88321
 Alpha virt. eigenvalues --    2.89967   2.90586   2.91493   2.91938   2.92452
 Alpha virt. eigenvalues --    2.92931   2.93497   2.94604   2.95295   2.95427
 Alpha virt. eigenvalues --    2.95742   2.96712   2.97897   2.98861   2.99878
 Alpha virt. eigenvalues --    3.00901   3.01206   3.02533   3.03148   3.03676
 Alpha virt. eigenvalues --    3.04360   3.04921   3.05660   3.06363   3.07382
 Alpha virt. eigenvalues --    3.07461   3.09609   3.10050   3.10978   3.13908
 Alpha virt. eigenvalues --    3.17889   3.17933   3.20063   3.21637   3.22332
 Alpha virt. eigenvalues --    3.25529   3.26581   3.28943   3.31769   3.32622
 Alpha virt. eigenvalues --    3.33497   3.34630   3.36967   3.39194   3.39900
 Alpha virt. eigenvalues --    3.42380   3.46115   3.47389   3.49562   3.50481
 Alpha virt. eigenvalues --    3.51197   3.52209   3.55468   3.57988   3.61258
 Alpha virt. eigenvalues --    3.62802   3.64809   3.65303   3.66777   3.69086
 Alpha virt. eigenvalues --    3.71445   3.73489   3.74471   3.75040   3.78859
 Alpha virt. eigenvalues --    3.83952   3.88074   3.91698   3.94193   3.94694
 Alpha virt. eigenvalues --    3.97393   4.10089   4.10569   4.13746   4.14036
 Alpha virt. eigenvalues --    4.18197   4.18733   4.22134   4.23412   4.25251
 Alpha virt. eigenvalues --    4.26722   4.26995   4.27189   4.28434   4.34924
 Alpha virt. eigenvalues --    4.37085   4.39738   4.44238   4.44648   4.57336
 Alpha virt. eigenvalues --    4.80881   4.95500   4.95627   4.96193   5.22836
 Alpha virt. eigenvalues --    5.24745   5.33497   5.40802   5.80942   6.05725
 Alpha virt. eigenvalues --    6.27485   6.36291   6.44505   8.18157  17.60246
 Alpha virt. eigenvalues --   17.68205  17.77722  23.65596  23.72198  23.75494
 Alpha virt. eigenvalues --   23.82910  24.01438  24.08060  24.08728  24.09959
 Alpha virt. eigenvalues --   24.10847  24.12793  24.13113  24.13806  24.20772
 Alpha virt. eigenvalues --   24.21044  24.21834  24.23749  24.24654  24.25049
 Alpha virt. eigenvalues --   24.32162  24.33313  24.33644  24.35314  28.22383
 Alpha virt. eigenvalues --   28.59178  28.64574  28.69331  28.70643  28.72315
 Alpha virt. eigenvalues --   28.79033  28.81653  28.90572  50.13147  50.24023
 Alpha virt. eigenvalues --  128.11620 128.16713 128.22047 151.97526 189.45211
 Alpha virt. eigenvalues -- 1902.38945
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   11.111370  -1.517254   3.189120   0.309114  -4.064701  -3.020927
     2  C   -1.517254   9.260248  -5.179489   0.118402   1.689392   1.272502
     3  C    3.189120  -5.179489  26.045861  -3.154432  -7.985386  -4.645678
     4  C    0.309114   0.118402  -3.154432  16.195581  -1.735374  -5.167575
     5  C   -4.064701   1.689392  -7.985386  -1.735374  21.455196  -3.830350
     6  C   -3.020927   1.272502  -4.645678  -5.167575  -3.830350  21.749611
     7  H    0.394471   0.011215  -0.051572   0.013489  -0.022838   0.021375
     8  H   -0.018734   0.428435  -0.040312   0.009862  -0.009155  -0.011935
     9  H   -0.005241  -0.033632   0.408943  -0.044616   0.007137   0.003518
    10  H   -0.088404   0.013780  -0.012748   0.004424  -0.083195   0.500837
    11  I    0.049557  -0.033969   0.017948  -0.144089   0.221022   0.077990
    12  C    0.280570   0.119984  -1.767400  -0.241657  -0.260007  -1.123613
    13  O   -0.026371   0.042323  -0.172443  -0.601326   0.372182   0.389862
    14  O   -0.013374   0.097116  -0.177590  -0.172592   0.064238   0.055034
    15  C   -0.194987   0.004460   0.136606   0.536706  -0.873801   0.175516
    16  C   -0.144348   0.242039  -0.535530  -1.647845  -0.638860   2.824589
    17  C    0.330574  -0.300490   0.510832   1.315774   1.178344  -2.975579
    18  C    0.257387  -0.018778   0.072369   0.167322  -0.159634  -0.191664
    19  C   -0.363921   0.052806  -0.131290  -0.344945   0.044027   0.617714
    20  C    0.007036  -0.006080   0.007915   0.017162   0.060060  -0.091390
    21  H   -0.000056   0.000013   0.000001   0.000006   0.000088  -0.000079
    22  C   -0.049440   0.000461  -0.000401  -0.032692   0.088427  -0.074438
    23  H    0.006961   0.000167  -0.000371  -0.000044  -0.012907   0.006890
    24  C    0.007115   0.001010  -0.000135  -0.000107  -0.016760   0.012905
    25  H    0.000008   0.000001  -0.000001  -0.000004  -0.000056   0.000060
    26  H    0.000116   0.000029  -0.000007  -0.000023  -0.000454   0.000406
    27  H    0.000005   0.000001  -0.000000  -0.000003  -0.000028   0.000011
    28  C   -0.348276   0.108864  -0.661720  -0.536216   0.284906   1.129182
    29  C    0.401750  -0.055855   0.476022   1.595395  -2.120730  -0.553923
    30  C    0.221108  -0.024673   0.124163  -0.334054  -0.303673   0.060142
    31  C   -0.049633   0.007421   0.018120  -0.886655   1.091210   0.128214
    32  C   -0.040747   0.025864  -0.303654  -0.115677   0.375630   0.218776
    33  C   -0.015088  -0.023322   0.117859   0.081078   0.079151  -0.341974
    34  H    0.000129   0.000008   0.000419   0.000536  -0.000527  -0.000352
    35  H    0.014203  -0.002814   0.019261   0.014360  -0.025548   0.003168
    36  H    0.003986  -0.004286   0.000352   0.012573  -0.010683   0.003508
    37  H    0.000030   0.000000  -0.000236  -0.001118   0.000501   0.000466
    38  S   -0.335286   0.025695   0.118936   0.417897   0.812417  -1.011917
    39  C   -0.003404  -0.003770  -0.020737  -0.087692   0.087860   0.022324
    40  H   -0.000011   0.000023   0.000006  -0.002309  -0.003086   0.000181
    41  H    0.000016   0.000018  -0.000305   0.000185   0.000208   0.000105
    42  H    0.000036   0.000007   0.000435   0.001820  -0.001199  -0.000228
               7          8          9         10         11         12
     1  C    0.394471  -0.018734  -0.005241  -0.088404   0.049557   0.280570
     2  C    0.011215   0.428435  -0.033632   0.013780  -0.033969   0.119984
     3  C   -0.051572  -0.040312   0.408943  -0.012748   0.017948  -1.767400
     4  C    0.013489   0.009862  -0.044616   0.004424  -0.144089  -0.241657
     5  C   -0.022838  -0.009155   0.007137  -0.083195   0.221022  -0.260007
     6  C    0.021375  -0.011935   0.003518   0.500837   0.077990  -1.123613
     7  H    0.450091  -0.004863  -0.000070  -0.006330  -0.000122   0.000787
     8  H   -0.004863   0.453040  -0.004522  -0.000107   0.000039   0.005239
     9  H   -0.000070  -0.004522   0.447866   0.000020  -0.000117   0.022686
    10  H   -0.006330  -0.000107   0.000020   0.443755  -0.014995  -0.000599
    11  I   -0.000122   0.000039  -0.000117  -0.014995  52.131795   0.102217
    12  C    0.000787   0.005239   0.022686  -0.000599   0.102217   8.614465
    13  O    0.000022   0.000023  -0.000237  -0.000055  -0.099841   0.082534
    14  O   -0.000010   0.000138   0.007482   0.000070  -0.002894   0.489072
    15  C   -0.000834  -0.000102  -0.000111   0.106412  -0.134297   0.021746
    16  C    0.007637   0.000037   0.000189  -0.085346   0.129451  -0.057740
    17  C   -0.010515   0.000051  -0.000059   0.018371  -0.012471  -0.011585
    18  C   -0.001285   0.000009  -0.000012   0.016622  -0.074912  -0.010195
    19  C    0.004360  -0.000002   0.000013  -0.072469   0.130785   0.000399
    20  C   -0.000129   0.000000  -0.000000  -0.003759   0.002081  -0.000702
    21  H   -0.000000  -0.000000  -0.000000  -0.000017  -0.000043  -0.000004
    22  C    0.001391   0.000003  -0.000001  -0.001626   0.016036  -0.002710
    23  H   -0.000011  -0.000000   0.000000   0.001005  -0.000226   0.000227
    24  C    0.000088  -0.000000   0.000000  -0.001611   0.000221  -0.000192
    25  H    0.000000  -0.000000   0.000000   0.000000  -0.000001   0.000000
    26  H    0.000000  -0.000000   0.000000   0.000005  -0.000001  -0.000000
    27  H    0.000000  -0.000000   0.000000  -0.000000   0.000000   0.000000
    28  C    0.001184  -0.000164   0.000567   0.015558  -0.042167   0.030905
    29  C    0.001798  -0.001807   0.000658   0.015245   0.014664   0.042754
    30  C   -0.003197  -0.001080   0.000342  -0.027620  -0.016881   0.138037
    31  C   -0.000292   0.002463  -0.001986  -0.011835  -0.086923  -0.191455
    32  C    0.000117   0.000102   0.000027   0.001404   0.025782  -0.026027
    33  C   -0.000030   0.000036  -0.000292  -0.001309   0.059337   0.060505
    34  H   -0.000000   0.000000  -0.000000  -0.000010   0.000947  -0.000666
    35  H   -0.000046   0.000032  -0.000037   0.000424   0.000049  -0.002212
    36  H   -0.000001  -0.000000   0.000061   0.000003  -0.000595  -0.004135
    37  H   -0.000000   0.000000   0.000000   0.000000  -0.000554   0.000296
    38  S   -0.000467   0.000054  -0.000038   0.024379  -0.093708  -0.061504
    39  C   -0.000005  -0.000004   0.000144  -0.000019   0.024780  -0.001259
    40  H   -0.000000  -0.000000   0.000004   0.000000  -0.000217   0.007873
    41  H   -0.000000  -0.000000  -0.000000  -0.000000   0.000025  -0.000437
    42  H   -0.000000   0.000000  -0.000000   0.000000  -0.000007  -0.000857
              13         14         15         16         17         18
     1  C   -0.026371  -0.013374  -0.194987  -0.144348   0.330574   0.257387
     2  C    0.042323   0.097116   0.004460   0.242039  -0.300490  -0.018778
     3  C   -0.172443  -0.177590   0.136606  -0.535530   0.510832   0.072369
     4  C   -0.601326  -0.172592   0.536706  -1.647845   1.315774   0.167322
     5  C    0.372182   0.064238  -0.873801  -0.638860   1.178344  -0.159634
     6  C    0.389862   0.055034   0.175516   2.824589  -2.975579  -0.191664
     7  H    0.000022  -0.000010  -0.000834   0.007637  -0.010515  -0.001285
     8  H    0.000023   0.000138  -0.000102   0.000037   0.000051   0.000009
     9  H   -0.000237   0.007482  -0.000111   0.000189  -0.000059  -0.000012
    10  H   -0.000055   0.000070   0.106412  -0.085346   0.018371   0.016622
    11  I   -0.099841  -0.002894  -0.134297   0.129451  -0.012471  -0.074912
    12  C    0.082534   0.489072   0.021746  -0.057740  -0.011585  -0.010195
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    14  O   -0.143316   8.223924   0.001576  -0.001621   0.000129   0.000029
    15  C   -0.062876   0.001576  20.137419  -7.518062  -2.877859   2.296957
    16  C    0.071386  -0.001621  -7.518062  25.666784 -11.879265  -0.224622
    17  C   -0.012184   0.000129  -2.877859 -11.879265  27.196168  -6.486973
    18  C   -0.000893   0.000029   2.296957  -0.224622  -6.486973  26.327983
    19  C    0.004016  -0.000081  -2.744324   3.891020  -3.825659 -10.439830
    20  C    0.000002  -0.000002  -0.731941  -1.449930   2.080768  -5.089654
    21  H    0.000000  -0.000000  -0.014826   0.020987  -0.045681   0.426291
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    23  H   -0.000007  -0.000000   0.001333   0.065539  -0.063980   0.008348
    24  C   -0.000006   0.000000  -0.021068  -0.086219  -1.595230   1.016559
    25  H   -0.000000  -0.000000   0.001084   0.015206  -0.000096  -0.027477
    26  H    0.000000   0.000000   0.001279   0.008777   0.020190   0.011257
    27  H    0.000000  -0.000000  -0.000098   0.006828   0.031282  -0.060421
    28  C    0.065248  -0.001574   1.072673  -0.552770   0.641658  -1.244459
    29  C   -0.120169   0.010276  -0.062449  -1.820745  -0.399995   1.260770
    30  C    0.006059   0.022477  -0.791574   1.614398  -0.887371   0.433136
    31  C    0.090135  -0.034077  -0.504129   1.008645  -0.219540   0.092962
    32  C    0.014280  -0.005168   0.144909  -0.221374  -0.036155  -0.000312
    33  C   -0.047142  -0.000560  -0.440407   0.190540   0.352375  -0.197887
    34  H   -0.000027   0.000000   0.011352   0.008584  -0.022355   0.011808
    35  H   -0.000395   0.000252   0.018146  -0.028662   0.002733  -0.000218
    36  H   -0.000703   0.000580  -0.000034  -0.000634   0.000012  -0.000035
    37  H    0.000089   0.000001   0.001479  -0.000116  -0.000245  -0.000096
    38  S   -0.016514   0.000105   0.858193  -2.741899   1.160282   0.710535
    39  C    0.013676  -0.002757   0.008110  -0.023383  -0.014284   0.005622
    40  H   -0.000513   0.000111  -0.000386   0.000360   0.000047  -0.000002
    41  H   -0.000090   0.000047   0.000163  -0.000150  -0.000003  -0.000000
    42  H   -0.000021  -0.000005  -0.000059   0.000022   0.000012  -0.000001
              19         20         21         22         23         24
     1  C   -0.363921   0.007036  -0.000056  -0.049440   0.006961   0.007115
     2  C    0.052806  -0.006080   0.000013   0.000461   0.000167   0.001010
     3  C   -0.131290   0.007915   0.000001  -0.000401  -0.000371  -0.000135
     4  C   -0.344945   0.017162   0.000006  -0.032692  -0.000044  -0.000107
     5  C    0.044027   0.060060   0.000088   0.088427  -0.012907  -0.016760
     6  C    0.617714  -0.091390  -0.000079  -0.074438   0.006890   0.012905
     7  H    0.004360  -0.000129  -0.000000   0.001391  -0.000011   0.000088
     8  H   -0.000002   0.000000  -0.000000   0.000003  -0.000000  -0.000000
     9  H    0.000013  -0.000000  -0.000000  -0.000001   0.000000   0.000000
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    15  C   -2.744324  -0.731941  -0.014826  -0.535323   0.001333  -0.021068
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    19  C   22.029094  -0.272681  -0.016491  -2.674544   0.414731   0.640017
    20  C   -0.272681  10.473875  -0.018184   1.342946  -0.007674   0.038592
    21  H   -0.016491  -0.018184   0.450168  -0.007168  -0.000020   0.000881
    22  C   -2.674544   1.342946  -0.007168   9.762531  -0.062007  -0.287891
    23  H    0.414731  -0.007674  -0.000020  -0.062007   0.448441   0.000422
    24  C    0.640017   0.038592   0.000881  -0.287891   0.000422   6.205362
    25  H    0.012634   0.396992  -0.005064  -0.024021   0.000035  -0.011437
    26  H   -0.053176  -0.016247   0.000027   0.412904  -0.004578  -0.023498
    27  H   -0.038958   0.012433  -0.000116   0.006926  -0.000127   0.405488
    28  C    0.349147  -0.455905   0.002373   0.026902  -0.001227  -0.066450
    29  C   -0.557849   0.630922  -0.006026  -0.068311  -0.001784   0.058562
    30  C    0.059866   0.074275  -0.000836  -0.046843   0.001672   0.033531
    31  C    0.021809   0.025216  -0.000059   0.000750   0.000087   0.002827
    32  C   -0.014788  -0.012223   0.000071  -0.004395  -0.000003   0.000262
    33  C    0.089678  -0.022680   0.001177   0.003235   0.000005  -0.001947
    34  H   -0.003176   0.002861  -0.000118  -0.000074   0.000001   0.000270
    35  H   -0.000473   0.000252  -0.000004   0.000305  -0.000001  -0.000041
    36  H   -0.000007  -0.000001  -0.000000   0.000001  -0.000000  -0.000000
    37  H    0.000017  -0.000006  -0.000000   0.000000  -0.000000  -0.000000
    38  S   -1.076463  -0.527379   0.006697   0.069746  -0.002354  -0.069799
    39  C   -0.001137   0.000070   0.000008  -0.000270  -0.000001   0.000079
    40  H    0.000001   0.000000   0.000000   0.000000   0.000000  -0.000000
    41  H   -0.000001   0.000000  -0.000000  -0.000000   0.000000   0.000000
    42  H   -0.000000  -0.000000   0.000000  -0.000000   0.000000   0.000000
              25         26         27         28         29         30
     1  C    0.000008   0.000116   0.000005  -0.348276   0.401750   0.221108
     2  C    0.000001   0.000029   0.000001   0.108864  -0.055855  -0.024673
     3  C   -0.000001  -0.000007  -0.000000  -0.661720   0.476022   0.124163
     4  C   -0.000004  -0.000023  -0.000003  -0.536216   1.595395  -0.334054
     5  C   -0.000056  -0.000454  -0.000028   0.284906  -2.120730  -0.303673
     6  C    0.000060   0.000406   0.000011   1.129182  -0.553923   0.060142
     7  H    0.000000   0.000000   0.000000   0.001184   0.001798  -0.003197
     8  H   -0.000000  -0.000000  -0.000000  -0.000164  -0.001807  -0.001080
     9  H    0.000000   0.000000   0.000000   0.000567   0.000658   0.000342
    10  H    0.000000   0.000005  -0.000000   0.015558   0.015245  -0.027620
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    12  C    0.000000  -0.000000   0.000000   0.030905   0.042754   0.138037
    13  O   -0.000000   0.000000   0.000000   0.065248  -0.120169   0.006059
    14  O   -0.000000   0.000000  -0.000000  -0.001574   0.010276   0.022477
    15  C    0.001084   0.001279  -0.000098   1.072673  -0.062449  -0.791574
    16  C    0.015206   0.008777   0.006828  -0.552770  -1.820745   1.614398
    17  C   -0.000096   0.020190   0.031282   0.641658  -0.399995  -0.887371
    18  C   -0.027477   0.011257  -0.060421  -1.244459   1.260770   0.433136
    19  C    0.012634  -0.053176  -0.038958   0.349147  -0.557849   0.059866
    20  C    0.396992  -0.016247   0.012433  -0.455905   0.630922   0.074275
    21  H   -0.005064   0.000027  -0.000116   0.002373  -0.006026  -0.000836
    22  C   -0.024021   0.412904   0.006926   0.026902  -0.068311  -0.046843
    23  H    0.000035  -0.004578  -0.000127  -0.001227  -0.001784   0.001672
    24  C   -0.011437  -0.023498   0.405488  -0.066450   0.058562   0.033531
    25  H    0.461297  -0.000079  -0.004975   0.000058  -0.000308   0.000034
    26  H   -0.000079   0.460460  -0.004965   0.000036  -0.000123  -0.000026
    27  H   -0.004975  -0.004965   0.459822  -0.000020  -0.000001   0.000009
    28  C    0.000058   0.000036  -0.000020  18.224975  -7.299481  -4.068639
    29  C   -0.000308  -0.000123  -0.000001  -7.299481  21.465136   0.899022
    30  C    0.000034  -0.000026   0.000009  -4.068639   0.899022  10.008523
    31  C   -0.000004  -0.000003   0.000001  -1.758066  -3.058707   0.906579
    32  C   -0.000001   0.000000  -0.000000   1.436418  -1.305837  -1.364078
    33  C    0.000012   0.000000  -0.000001  -2.158850  -0.951076   0.368082
    34  H   -0.000000  -0.000000   0.000000   0.392223   0.008351   0.013454
    35  H    0.000000  -0.000000  -0.000000   0.020803   0.061775   0.367174
    36  H    0.000000   0.000000  -0.000000  -0.013168   0.046068  -0.014987
    37  H   -0.000000   0.000000  -0.000000  -0.015741   0.023330  -0.008677
    38  S   -0.000744   0.000326  -0.000527   1.948283  -3.452381  -0.955453
    39  C   -0.000000  -0.000000  -0.000000  -0.105204  -0.193938   0.016629
    40  H   -0.000000  -0.000000   0.000000   0.010940   0.006090   0.030493
    41  H    0.000000   0.000000  -0.000000   0.000882  -0.009343  -0.027945
    42  H    0.000000   0.000000  -0.000000   0.020617   0.013375   0.002816
              31         32         33         34         35         36
     1  C   -0.049633  -0.040747  -0.015088   0.000129   0.014203   0.003986
     2  C    0.007421   0.025864  -0.023322   0.000008  -0.002814  -0.004286
     3  C    0.018120  -0.303654   0.117859   0.000419   0.019261   0.000352
     4  C   -0.886655  -0.115677   0.081078   0.000536   0.014360   0.012573
     5  C    1.091210   0.375630   0.079151  -0.000527  -0.025548  -0.010683
     6  C    0.128214   0.218776  -0.341974  -0.000352   0.003168   0.003508
     7  H   -0.000292   0.000117  -0.000030  -0.000000  -0.000046  -0.000001
     8  H    0.002463   0.000102   0.000036   0.000000   0.000032  -0.000000
     9  H   -0.001986   0.000027  -0.000292  -0.000000  -0.000037   0.000061
    10  H   -0.011835   0.001404  -0.001309  -0.000010   0.000424   0.000003
    11  I   -0.086923   0.025782   0.059337   0.000947   0.000049  -0.000595
    12  C   -0.191455  -0.026027   0.060505  -0.000666  -0.002212  -0.004135
    13  O    0.090135   0.014280  -0.047142  -0.000027  -0.000395  -0.000703
    14  O   -0.034077  -0.005168  -0.000560   0.000000   0.000252   0.000580
    15  C   -0.504129   0.144909  -0.440407   0.011352   0.018146  -0.000034
    16  C    1.008645  -0.221374   0.190540   0.008584  -0.028662  -0.000634
    17  C   -0.219540  -0.036155   0.352375  -0.022355   0.002733   0.000012
    18  C    0.092962  -0.000312  -0.197887   0.011808  -0.000218  -0.000035
    19  C    0.021809  -0.014788   0.089678  -0.003176  -0.000473  -0.000007
    20  C    0.025216  -0.012223  -0.022680   0.002861   0.000252  -0.000001
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    22  C    0.000750  -0.004395   0.003235  -0.000074   0.000305   0.000001
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    27  H    0.000001  -0.000000  -0.000001   0.000000  -0.000000  -0.000000
    28  C   -1.758066   1.436418  -2.158850   0.392223   0.020803  -0.013168
    29  C   -3.058707  -1.305837  -0.951076   0.008351   0.061775   0.046068
    30  C    0.906579  -1.364078   0.368082   0.013454   0.367174  -0.014987
    31  C   11.966445  -0.094030  -1.469054   0.000163  -0.090509   0.361622
    32  C   -0.094030   9.517832  -0.832121  -0.007290   0.003670  -0.019972
    33  C   -1.469054  -0.832121  10.994114  -0.070848  -0.039104   0.013953
    34  H    0.000163  -0.007290  -0.070848   0.444287  -0.000003  -0.000001
    35  H   -0.090509   0.003670  -0.039104  -0.000003   0.433483  -0.004103
    36  H    0.361622  -0.019972   0.013953  -0.000001  -0.004103   0.445605
    37  H    0.008005  -0.001368   0.359267  -0.005016   0.000017  -0.000108
    38  S   -0.976294   0.015975   0.361410   0.006005   0.031326   0.005438
    39  C    0.013710  -1.608355   0.183603   0.002511  -0.003072  -0.002599
    40  H    0.144156  -0.092819  -0.110342  -0.000002   0.000032  -0.001164
    41  H   -0.059165   0.099624  -0.018678   0.000003   0.000009  -0.000168
    42  H   -0.067688  -0.187530   0.164030  -0.000006   0.000010   0.000174
              37         38         39         40         41         42
     1  C    0.000030  -0.335286  -0.003404  -0.000011   0.000016   0.000036
     2  C    0.000000   0.025695  -0.003770   0.000023   0.000018   0.000007
     3  C   -0.000236   0.118936  -0.020737   0.000006  -0.000305   0.000435
     4  C   -0.001118   0.417897  -0.087692  -0.002309   0.000185   0.001820
     5  C    0.000501   0.812417   0.087860  -0.003086   0.000208  -0.001199
     6  C    0.000466  -1.011917   0.022324   0.000181   0.000105  -0.000228
     7  H   -0.000000  -0.000467  -0.000005  -0.000000  -0.000000  -0.000000
     8  H    0.000000   0.000054  -0.000004  -0.000000  -0.000000   0.000000
     9  H    0.000000  -0.000038   0.000144   0.000004  -0.000000  -0.000000
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    12  C    0.000296  -0.061504  -0.001259   0.007873  -0.000437  -0.000857
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    15  C    0.001479   0.858193   0.008110  -0.000386   0.000163  -0.000059
    16  C   -0.000116  -2.741899  -0.023383   0.000360  -0.000150   0.000022
    17  C   -0.000245   1.160282  -0.014284   0.000047  -0.000003   0.000012
    18  C   -0.000096   0.710535   0.005622  -0.000002  -0.000000  -0.000001
    19  C    0.000017  -1.076463  -0.001137   0.000001  -0.000001  -0.000000
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    25  H   -0.000000  -0.000744  -0.000000  -0.000000   0.000000   0.000000
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    27  H   -0.000000  -0.000527  -0.000000   0.000000  -0.000000  -0.000000
    28  C   -0.015741   1.948283  -0.105204   0.010940   0.000882   0.020617
    29  C    0.023330  -3.452381  -0.193938   0.006090  -0.009343   0.013375
    30  C   -0.008677  -0.955453   0.016629   0.030493  -0.027945   0.002816
    31  C    0.008005  -0.976294   0.013710   0.144156  -0.059165  -0.067688
    32  C   -0.001368   0.015975  -1.608355  -0.092819   0.099624  -0.187530
    33  C    0.359267   0.361410   0.183603  -0.110342  -0.018678   0.164030
    34  H   -0.005016   0.006005   0.002511  -0.000002   0.000003  -0.000006
    35  H    0.000017   0.031326  -0.003072   0.000032   0.000009   0.000010
    36  H   -0.000108   0.005438  -0.002599  -0.001164  -0.000168   0.000174
    37  H    0.462194   0.003033  -0.009279   0.000295   0.000236   0.000242
    38  S    0.003033  20.920292  -0.155281   0.000342  -0.000598   0.000790
    39  C   -0.009279  -0.155281   7.333474   0.377035   0.387320   0.428880
    40  H    0.000295   0.000342   0.377035   0.499363  -0.026846  -0.023038
    41  H    0.000236  -0.000598   0.387320  -0.026846   0.465089  -0.021070
    42  H    0.000242   0.000790   0.428880  -0.023038  -0.021070   0.490964
 Mulliken charges:
               1
     1  C   -0.284460
     2  C   -0.317873
     3  C   -0.423729
     4  C    0.439357
     5  C    0.246957
     6  C   -0.233265
     7  H    0.194592
     8  H    0.193224
     9  H    0.191316
    10  H    0.249738
    11  I    0.754300
    12  C   -0.255342
    13  O   -0.396276
    14  O   -0.417033
    15  C   -2.026574
    16  C    0.384747
    17  C    1.599238
    18  C   -0.876534
    19  C    0.270134
    20  C   -0.466895
    21  H    0.206004
    22  C   -0.590723
    23  H    0.201463
    24  C   -0.241800
    25  H    0.186847
    26  H    0.187365
    27  H    0.187433
    28  C   -0.454304
    29  C    1.008873
    30  C   -0.524415
    31  C   -0.330432
    32  C    0.413180
    33  C   -0.736735
    34  H    0.206559
    35  H    0.205757
    36  H    0.183451
    37  H    0.183059
    38  S   -0.019552
    39  C   -0.669385
    40  H    0.183384
    41  H    0.210870
    42  H    0.177480
 Sum of Mulliken charges =  -1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.089869
     2  C   -0.124649
     3  C   -0.232413
     4  C    0.439357
     5  C    0.246957
     6  C    0.016473
    11  I    0.754300
    12  C   -0.255342
    13  O   -0.396276
    14  O   -0.417033
    15  C   -2.026574
    16  C    0.384747
    17  C    1.599238
    18  C   -0.670530
    19  C    0.471597
    20  C   -0.280048
    22  C   -0.403358
    24  C   -0.054366
    28  C   -0.247745
    29  C    1.008873
    30  C   -0.318658
    31  C   -0.146981
    32  C    0.413180
    33  C   -0.553676
    38  S   -0.019552
    39  C   -0.097651
 APT charges:
               1
     1  C   -0.406349
     2  C   -0.991304
     3  C   -0.236642
     4  C   -0.176222
     5  C   -0.251445
     6  C   -0.431519
     7  H    0.689148
     8  H    1.033321
     9  H    0.923659
    10  H    0.275957
    11  I    0.874098
    12  C   -1.123491
    13  O   -0.329859
    14  O    0.119846
    15  C   -2.442959
    16  C    1.291779
    17  C   -1.214782
    18  C    0.024866
    19  C    0.256546
    20  C   -0.852353
    21  H    0.250672
    22  C   -0.779923
    23  H    0.064779
    24  C   -0.795379
    25  H    1.087002
    26  H    0.900059
    27  H    1.437670
    28  C   -0.792609
    29  C    0.293135
    30  C   -0.361368
    31  C   -0.314986
    32  C    0.584164
    33  C   -1.208547
    34  H    0.498946
    35  H    0.309368
    36  H    0.641915
    37  H    0.793557
    38  S   -0.577243
    39  C   -1.872034
    40  H    0.370733
    41  H    0.846510
    42  H    0.591285
 Sum of APT charges =  -1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.282799
     2  C    0.042017
     3  C    0.687017
     4  C   -0.176222
     5  C   -0.251445
     6  C   -0.155562
    11  I    0.874098
    12  C   -1.123491
    13  O   -0.329859
    14  O    0.119846
    15  C   -2.442959
    16  C    1.291779
    17  C   -1.214782
    18  C    0.275538
    19  C    0.321324
    20  C    0.234649
    22  C    0.120136
    24  C    0.642291
    28  C   -0.293663
    29  C    0.293135
    30  C   -0.052000
    31  C    0.326929
    32  C    0.584164
    33  C   -0.414990
    38  S   -0.577243
    39  C   -0.063506
 Electronic spatial extent (au):  <R**2>=          10957.2120
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              5.6731    Y=              2.5816    Z=              5.7960  Tot=              8.5113
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -240.1518   YY=           -172.6652   ZZ=           -196.7779
   XY=            -16.7900   XZ=            -10.0080   YZ=            -14.9987
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -36.9535   YY=             30.5331   ZZ=              6.4204
   XY=            -16.7900   XZ=            -10.0080   YZ=            -14.9987
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            247.0850  YYY=              2.9211  ZZZ=            -54.0693  XYY=             -5.2209
  XXY=             70.6832  XXZ=             52.8635  XZZ=            -53.0749  YZZ=            -22.3098
  YYZ=            -17.9108  XYZ=             13.4969
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -10316.1734 YYYY=          -3579.0739 ZZZZ=          -1685.7938 XXXY=           -368.7278
 XXXZ=           -137.6656 YYYX=            -77.2545 YYYZ=           -141.5241 ZZZX=             33.5552
 ZZZY=            -83.1343 XXYY=          -2091.7467 XXZZ=          -2116.6209 YYZZ=           -841.5055
 XXYZ=            -30.6828 YYXZ=             -9.1773 ZZXY=             21.0516
 N-N= 3.402655303333D+03 E-N=-2.653138140258D+04  KE= 8.311195235388D+03
  Exact polarizability:   0.000   0.000   0.000   0.000   0.000   0.000
 Approx polarizability: 450.427   1.655 334.691   2.566 -33.857 325.130
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 Calling FoFJK, ICntrl=    100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000154155   -0.000142625   -0.000290223
      2        6          -0.000244358   -0.000363532    0.000553094
      3        6          -0.001291011   -0.000190609   -0.000177793
      4        6           0.000067830   -0.003003611    0.002362527
      5        6          -0.007299020    0.005357553   -0.002855974
      6        6          -0.000003185   -0.000834491    0.000948522
      7        1           0.000029608   -0.000219234    0.000245375
      8        1          -0.000065231   -0.000098712    0.000192841
      9        1          -0.000146554   -0.000168901    0.000415625
     10        1          -0.000158600    0.001611547   -0.000513536
     11       53           0.009504174    0.002421044    0.010179683
     12        6           0.004487566    0.002509908   -0.005055888
     13        8          -0.008588150   -0.004120687    0.002644908
     14        8          -0.004478082   -0.000749427    0.002122627
     15        6           0.022530889   -0.006334359   -0.019866166
     16        6          -0.018003964   -0.006914635   -0.015105261
     17        6          -0.001974088    0.003005794    0.000960231
     18        6           0.001479437   -0.002155918   -0.000055472
     19        6           0.002172750    0.000919394    0.001350054
     20        6           0.000963078    0.000248006    0.000004754
     21        1          -0.000380511   -0.000007823    0.000215409
     22        6          -0.000194053   -0.000157247   -0.000086121
     23        1          -0.000235922    0.000809180   -0.000254479
     24        6           0.001481918    0.000289881   -0.000024976
     25        1           0.000546658    0.000161825   -0.000084766
     26        1           0.000411105   -0.000275978   -0.000037438
     27        1           0.000282747    0.000012327   -0.000002092
     28        6          -0.001598283   -0.000580539    0.000623784
     29        6           0.004477776   -0.000950476    0.000297113
     30        6          -0.000330287    0.001344476   -0.000938975
     31        6          -0.000453513    0.000572954    0.000041654
     32        6           0.000106826   -0.000206121   -0.000021680
     33        6          -0.000345010    0.000180409   -0.000123435
     34        1           0.000144695   -0.000251313    0.000015714
     35        1           0.000267041   -0.000005973   -0.000205584
     36        1          -0.000339411   -0.000012575   -0.000005889
     37        1          -0.000249501    0.000204531   -0.000124482
     38       16          -0.002034949    0.007798616    0.022620124
     39        6          -0.000170881    0.000098894    0.000285098
     40        1          -0.000156165    0.000034469   -0.000118323
     41        1          -0.000248676    0.000134415   -0.000040765
     42        1          -0.000118846    0.000029562   -0.000089820
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.022620124 RMS     0.004601108
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.030925578 RMS     0.004853060
 Search for a local minimum.
 Step number   1 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00207  -0.00001   0.00331   0.00536   0.01010
     Eigenvalues ---    0.01602   0.01681   0.01696   0.01731   0.01757
     Eigenvalues ---    0.01760   0.01820   0.01832   0.01856   0.02101
     Eigenvalues ---    0.02186   0.02306   0.02336   0.02369   0.02420
     Eigenvalues ---    0.02454   0.02526   0.02548   0.02586   0.02619
     Eigenvalues ---    0.02709   0.02785   0.02869   0.02872   0.02912
     Eigenvalues ---    0.02933   0.02958   0.03439   0.05445   0.05558
     Eigenvalues ---    0.05751   0.07756   0.09384   0.10534   0.10696
     Eigenvalues ---    0.11111   0.11161   0.11170   0.11388   0.11582
     Eigenvalues ---    0.11773   0.12097   0.12210   0.12223   0.12230
     Eigenvalues ---    0.12297   0.12480   0.12589   0.12622   0.14499
     Eigenvalues ---    0.14575   0.14630   0.15122   0.17138   0.17653
     Eigenvalues ---    0.18262   0.18467   0.18745   0.19237   0.19244
     Eigenvalues ---    0.19424   0.19505   0.19539   0.19976   0.20182
     Eigenvalues ---    0.21035   0.21197   0.21832   0.22936   0.25009
     Eigenvalues ---    0.26070   0.26674   0.27840   0.28648   0.29202
     Eigenvalues ---    0.32527   0.32881   0.33630   0.34186   0.34663
     Eigenvalues ---    0.34750   0.35824   0.36028   0.36078   0.36106
     Eigenvalues ---    0.36156   0.36162   0.36246   0.36267   0.36289
     Eigenvalues ---    0.36340   0.36453   0.36513   0.37205   0.40015
     Eigenvalues ---    0.42269   0.42289   0.42504   0.42579   0.42616
     Eigenvalues ---    0.47224   0.47352   0.47582   0.47774   0.47838
     Eigenvalues ---    0.48028   0.48301   0.51583   0.51663   0.51718
     Eigenvalues ---    0.55241   0.56507   0.79161   1.07235   1.70906
 RFO step:  Lambda=-1.88399655D-02 EMin=-2.06941186D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.050) exceeded in Quadratic search.
    -- Step size scaled by   0.160
 Iteration  1 RMS(Cart)=  0.07728515 RMS(Int)=  0.00109519
 Iteration  2 RMS(Cart)=  0.00431531 RMS(Int)=  0.00000412
 Iteration  3 RMS(Cart)=  0.00000735 RMS(Int)=  0.00000342
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000342
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62809  -0.00223   0.00000   0.00016   0.00016   2.62825
    R2        2.62886  -0.00066   0.00000  -0.00002  -0.00002   2.62884
    R3        2.04866   0.00025   0.00000   0.00011   0.00011   2.04877
    R4        2.62380  -0.00107   0.00000   0.00054   0.00054   2.62435
    R5        2.04873   0.00022   0.00000   0.00015   0.00015   2.04888
    R6        2.63349   0.00241   0.00000   0.00001   0.00001   2.63350
    R7        2.04801   0.00025   0.00000   0.00013   0.00013   2.04813
    R8        2.62317   0.01367   0.00000   0.00025   0.00025   2.62341
    R9        2.87648   0.00523   0.00000   0.00193   0.00193   2.87841
   R10        2.61596   0.00157   0.00000   0.00014   0.00014   2.61610
   R11        4.02760   0.00478   0.00000   0.00190   0.00190   4.02950
   R12        2.04568   0.00018   0.00000   0.00057   0.00057   2.04625
   R13        3.98918   0.00561   0.00000   0.00095   0.00095   3.99012
   R14        2.40223  -0.00715   0.00000  -0.00305  -0.00305   2.39918
   R15        2.32710   0.00492   0.00000   0.00238   0.00238   2.32948
   R16        2.53496   0.00152   0.00000   0.00258   0.00258   2.53754
   R17        2.82377   0.00418   0.00000   0.00195   0.00195   2.82572
   R18        3.34471   0.02273   0.00000   0.01167   0.01167   3.35638
   R19        2.64075   0.00114   0.00000   0.00075   0.00075   2.64150
   R20        2.63991   0.00029   0.00000   0.00028   0.00028   2.64019
   R21        2.62529   0.00193   0.00000   0.00004   0.00004   2.62533
   R22        2.04913   0.00015   0.00000   0.00004   0.00004   2.04917
   R23        2.62642   0.00148   0.00000   0.00058   0.00058   2.62700
   R24        2.04946  -0.00045   0.00000  -0.00004  -0.00004   2.04942
   R25        2.63010  -0.00037   0.00000   0.00036   0.00036   2.63046
   R26        2.04917   0.00045   0.00000   0.00011   0.00011   2.04928
   R27        2.62829   0.00044   0.00000  -0.00034  -0.00034   2.62796
   R28        2.04922   0.00041   0.00000   0.00013   0.00013   2.04935
   R29        2.04940   0.00028   0.00000   0.00007   0.00007   2.04946
   R30        2.63225   0.00024   0.00000   0.00066   0.00066   2.63291
   R31        2.62302   0.00104   0.00000  -0.00013  -0.00013   2.62289
   R32        2.04955   0.00001   0.00000   0.00015   0.00015   2.04970
   R33        2.63268   0.00010   0.00000  -0.00026  -0.00026   2.63241
   R34        3.36887  -0.00063   0.00000   0.00018   0.00018   3.36904
   R35        2.62305   0.00116   0.00000   0.00067   0.00067   2.62372
   R36        2.04912  -0.00009   0.00000   0.00014   0.00014   2.04926
   R37        2.63867  -0.00044   0.00000  -0.00063  -0.00063   2.63805
   R38        2.05130   0.00027   0.00000   0.00007   0.00007   2.05137
   R39        2.64031  -0.00027   0.00000   0.00030   0.00030   2.64061
   R40        2.84076   0.00073   0.00000   0.00034   0.00034   2.84109
   R41        2.05094   0.00026   0.00000   0.00015   0.00015   2.05109
   R42        2.06559   0.00009   0.00000   0.00007   0.00007   2.06565
   R43        2.06914   0.00012   0.00000   0.00005   0.00005   2.06918
   R44        2.06332   0.00009   0.00000   0.00007   0.00007   2.06339
    A1        2.09988   0.00014   0.00000  -0.00093  -0.00093   2.09895
    A2        2.10220  -0.00029   0.00000  -0.00003  -0.00003   2.10217
    A3        2.08110   0.00015   0.00000   0.00095   0.00095   2.08206
    A4        2.09495  -0.00042   0.00000   0.00026   0.00026   2.09521
    A5        2.09449   0.00022   0.00000  -0.00024  -0.00024   2.09425
    A6        2.09373   0.00020   0.00000  -0.00002  -0.00002   2.09370
    A7        2.10953   0.00382   0.00000   0.00031   0.00031   2.10984
    A8        2.11202  -0.00231   0.00000  -0.00033  -0.00033   2.11169
    A9        2.06163  -0.00151   0.00000   0.00001   0.00001   2.06164
   A10        2.05114  -0.00265   0.00000  -0.00043  -0.00044   2.05070
   A11        2.11104  -0.01736   0.00000  -0.00005  -0.00005   2.11099
   A12        2.12096   0.02000   0.00000   0.00049   0.00049   2.12146
   A13        2.14729  -0.00597   0.00000  -0.00021  -0.00022   2.14708
   A14        2.03104   0.02555   0.00000   0.01024   0.01024   2.04128
   A15        2.10421  -0.01960   0.00000  -0.00990  -0.00990   2.09431
   A16        2.06328   0.00506   0.00000   0.00092   0.00092   2.06419
   A17        2.09780  -0.00113   0.00000   0.00119   0.00119   2.09899
   A18        2.12210  -0.00393   0.00000  -0.00211  -0.00211   2.11999
   A19        1.67010   0.02185   0.00000   0.03287   0.03287   1.70297
   A20        1.99261   0.01074   0.00000   0.00097   0.00097   1.99358
   A21        2.07537  -0.00645   0.00000  -0.00304  -0.00304   2.07233
   A22        2.21510  -0.00432   0.00000   0.00206   0.00206   2.21716
   A23        2.29235  -0.03093   0.00000  -0.02619  -0.02619   2.26617
   A24        2.05323  -0.00119   0.00000  -0.00337  -0.00338   2.04985
   A25        2.30521   0.01201   0.00000   0.00512   0.00512   2.31033
   A26        1.92228  -0.01081   0.00000  -0.00135  -0.00136   1.92092
   A27        2.11333   0.00125   0.00000   0.00191   0.00191   2.11525
   A28        2.08558   0.00221   0.00000   0.00063   0.00063   2.08620
   A29        2.08426  -0.00346   0.00000  -0.00254  -0.00254   2.08171
   A30        2.09652   0.00227   0.00000   0.00150   0.00150   2.09801
   A31        2.09425  -0.00148   0.00000  -0.00115  -0.00115   2.09310
   A32        2.09224  -0.00079   0.00000  -0.00034  -0.00034   2.09190
   A33        2.09883   0.00189   0.00000   0.00163   0.00163   2.10046
   A34        2.08650  -0.00163   0.00000  -0.00113  -0.00113   2.08537
   A35        2.09779  -0.00026   0.00000  -0.00050  -0.00050   2.09729
   A36        2.09848  -0.00003   0.00000   0.00012   0.00012   2.09860
   A37        2.08811   0.00037   0.00000   0.00008   0.00008   2.08818
   A38        2.09660  -0.00033   0.00000  -0.00019  -0.00019   2.09640
   A39        2.09631   0.00055   0.00000   0.00001   0.00001   2.09631
   A40        2.08889   0.00001   0.00000   0.00007   0.00007   2.08896
   A41        2.09798  -0.00056   0.00000  -0.00008  -0.00008   2.09790
   A42        2.09187  -0.00122   0.00000  -0.00072  -0.00072   2.09114
   A43        2.09558   0.00056   0.00000   0.00032   0.00032   2.09590
   A44        2.09573   0.00066   0.00000   0.00040   0.00040   2.09613
   A45        2.08804   0.00134   0.00000   0.00120   0.00120   2.08924
   A46        2.09824  -0.00094   0.00000  -0.00064  -0.00064   2.09760
   A47        2.09654  -0.00040   0.00000  -0.00057  -0.00057   2.09597
   A48        2.09548  -0.00222   0.00000  -0.00186  -0.00186   2.09362
   A49        2.09912   0.00105   0.00000   0.00141   0.00141   2.10054
   A50        2.08769   0.00117   0.00000   0.00032   0.00032   2.08802
   A51        2.08873   0.00130   0.00000   0.00096   0.00096   2.08969
   A52        2.09906  -0.00096   0.00000  -0.00051  -0.00051   2.09855
   A53        2.09492  -0.00034   0.00000  -0.00046  -0.00046   2.09446
   A54        2.11324   0.00015   0.00000   0.00046   0.00046   2.11370
   A55        2.08262   0.00013   0.00000  -0.00062  -0.00062   2.08200
   A56        2.08716  -0.00028   0.00000   0.00011   0.00011   2.08727
   A57        2.06637  -0.00068   0.00000  -0.00086  -0.00086   2.06551
   A58        2.10225   0.00033   0.00000   0.00044   0.00044   2.10269
   A59        2.11448   0.00034   0.00000   0.00043   0.00043   2.11491
   A60        2.11359   0.00010   0.00000   0.00014   0.00014   2.11373
   A61        2.08309   0.00018   0.00000  -0.00006  -0.00006   2.08302
   A62        2.08650  -0.00028   0.00000  -0.00007  -0.00007   2.08643
   A63        1.87160   0.00039   0.00000  -0.00200  -0.00200   1.86960
   A64        1.93608   0.00013   0.00000  -0.00001  -0.00001   1.93607
   A65        1.92901   0.00035   0.00000   0.00059   0.00059   1.92961
   A66        1.94341   0.00003   0.00000   0.00012   0.00012   1.94353
   A67        1.87483  -0.00017   0.00000  -0.00007  -0.00007   1.87476
   A68        1.89496  -0.00018   0.00000  -0.00044  -0.00044   1.89453
   A69        1.88330  -0.00018   0.00000  -0.00024  -0.00024   1.88307
    D1        0.01429   0.00030   0.00000   0.00124   0.00124   0.01553
    D2       -3.13374   0.00017   0.00000   0.00044   0.00044  -3.13330
    D3       -3.12990   0.00001   0.00000   0.00069   0.00069  -3.12921
    D4        0.00526  -0.00013   0.00000  -0.00011  -0.00012   0.00515
    D5       -0.00117  -0.00003   0.00000   0.00069   0.00068  -0.00048
    D6        3.13923  -0.00073   0.00000  -0.00093  -0.00094   3.13829
    D7       -3.14020   0.00026   0.00000   0.00124   0.00124  -3.13896
    D8        0.00020  -0.00044   0.00000  -0.00038  -0.00039  -0.00019
    D9       -0.00737   0.00002   0.00000  -0.00082  -0.00081  -0.00819
   D10        3.13085  -0.00031   0.00000  -0.00108  -0.00108   3.12977
   D11        3.14065   0.00016   0.00000  -0.00001  -0.00001   3.14064
   D12       -0.00431  -0.00018   0.00000  -0.00028  -0.00028  -0.00459
   D13       -0.01224  -0.00054   0.00000  -0.00151  -0.00152  -0.01376
   D14        3.11920  -0.00083   0.00000  -0.00027  -0.00028   3.11892
   D15        3.13262  -0.00021   0.00000  -0.00125  -0.00125   3.13137
   D16       -0.01912  -0.00050   0.00000  -0.00001  -0.00002  -0.01913
   D17        0.02625   0.00068   0.00000   0.00357   0.00357   0.02983
   D18       -3.07708   0.00154   0.00000  -0.00007  -0.00009  -3.07717
   D19       -3.10513   0.00121   0.00000   0.00233   0.00233  -3.10280
   D20        0.07472   0.00207   0.00000  -0.00131  -0.00133   0.07339
   D21       -3.02225   0.00315   0.00000   0.00983   0.00983  -3.01242
   D22        0.10503   0.00051   0.00000   0.00894   0.00894   0.11397
   D23        0.10879   0.00270   0.00000   0.01112   0.01112   0.11990
   D24       -3.04711   0.00005   0.00000   0.01022   0.01022  -3.03689
   D25       -0.01969  -0.00046   0.00000  -0.00319  -0.00319  -0.02288
   D26        3.12311   0.00025   0.00000  -0.00155  -0.00154   3.12157
   D27        3.08209  -0.00039   0.00000   0.00104   0.00102   3.08311
   D28       -0.05829   0.00032   0.00000   0.00267   0.00266  -0.05563
   D29        2.98202   0.00423   0.00000  -0.02446  -0.02446   2.95756
   D30       -0.12232   0.00479   0.00000  -0.02822  -0.02821  -0.15054
   D31       -1.13915   0.01041   0.00000   0.08269   0.08269  -1.05645
   D32        3.05997   0.00413   0.00000   0.00832   0.00833   3.06830
   D33        0.00240   0.00441   0.00000   0.00169   0.00168   0.00409
   D34        2.21938  -0.00040   0.00000  -0.00058  -0.00057   2.21881
   D35       -0.91509  -0.00048   0.00000  -0.00032  -0.00031  -0.91540
   D36       -0.98861   0.00036   0.00000   0.00500   0.00499  -0.98362
   D37        2.16010   0.00028   0.00000   0.00526   0.00525   2.16536
   D38       -0.38543  -0.00184   0.00000  -0.06487  -0.06486  -0.45030
   D39        2.83543  -0.00184   0.00000  -0.07103  -0.07104   2.76439
   D40       -3.11775   0.00015   0.00000   0.00152   0.00152  -3.11622
   D41        0.00330   0.00009   0.00000   0.00203   0.00203   0.00532
   D42        0.01673   0.00025   0.00000   0.00127   0.00127   0.01801
   D43        3.13778   0.00019   0.00000   0.00178   0.00178   3.13955
   D44        3.12629  -0.00013   0.00000  -0.00150  -0.00150   3.12479
   D45       -0.02732   0.00018   0.00000  -0.00141  -0.00140  -0.02872
   D46       -0.00830  -0.00023   0.00000  -0.00126  -0.00126  -0.00956
   D47        3.12127   0.00008   0.00000  -0.00116  -0.00116   3.12011
   D48       -0.01489  -0.00013   0.00000  -0.00059  -0.00059  -0.01548
   D49        3.12571  -0.00016   0.00000  -0.00032  -0.00033   3.12539
   D50       -3.13596  -0.00006   0.00000  -0.00109  -0.00109  -3.13704
   D51        0.00465  -0.00009   0.00000  -0.00082  -0.00082   0.00383
   D52       -0.00203   0.00008   0.00000   0.00057   0.00057  -0.00146
   D53        3.13449   0.00015   0.00000   0.00007   0.00007   3.13455
   D54       -3.13153  -0.00022   0.00000   0.00047   0.00047  -3.13106
   D55        0.00499  -0.00015   0.00000  -0.00003  -0.00003   0.00496
   D56        0.00447  -0.00006   0.00000  -0.00015  -0.00015   0.00432
   D57       -3.13391  -0.00003   0.00000   0.00039   0.00040  -3.13352
   D58       -3.13613  -0.00003   0.00000  -0.00041  -0.00041  -3.13655
   D59        0.00867   0.00000   0.00000   0.00013   0.00013   0.00880
   D60        0.00400   0.00007   0.00000   0.00015   0.00015   0.00415
   D61       -3.14081   0.00003   0.00000  -0.00039  -0.00039  -3.14120
   D62       -3.13249   0.00000   0.00000   0.00065   0.00065  -3.13184
   D63        0.00589  -0.00003   0.00000   0.00011   0.00011   0.00600
   D64       -0.04519   0.00007   0.00000   0.00049   0.00049  -0.04469
   D65       -3.14132   0.00023   0.00000   0.00354   0.00354  -3.13778
   D66        3.12514   0.00006   0.00000   0.00094   0.00094   3.12607
   D67        0.02901   0.00021   0.00000   0.00398   0.00398   0.03299
   D68        0.01956   0.00006   0.00000   0.00204   0.00204   0.02161
   D69       -3.11705  -0.00000   0.00000   0.00069   0.00069  -3.11636
   D70        3.13246   0.00006   0.00000   0.00159   0.00159   3.13405
   D71       -0.00416   0.00000   0.00000   0.00025   0.00025  -0.00391
   D72        0.03739  -0.00014   0.00000  -0.00313  -0.00313   0.03427
   D73       -3.13710  -0.00005   0.00000  -0.00369  -0.00369  -3.14078
   D74        3.13382  -0.00029   0.00000  -0.00612  -0.00612   3.12770
   D75       -0.04067  -0.00020   0.00000  -0.00668  -0.00668  -0.04735
   D76       -1.23376   0.00036   0.00000   0.06037   0.06037  -1.17339
   D77        1.95310   0.00060   0.00000   0.06346   0.06346   2.01656
   D78       -0.00373   0.00007   0.00000   0.00329   0.00330  -0.00044
   D79        3.11818   0.00003   0.00000   0.00086   0.00086   3.11905
   D80       -3.11251  -0.00000   0.00000   0.00385   0.00385  -3.10865
   D81        0.00941  -0.00004   0.00000   0.00142   0.00142   0.01083
   D82       -0.02150  -0.00001   0.00000  -0.00085  -0.00085  -0.02235
   D83        3.13443   0.00000   0.00000  -0.00179  -0.00178   3.13265
   D84        3.13982   0.00003   0.00000   0.00159   0.00160   3.14141
   D85        0.01257   0.00004   0.00000   0.00066   0.00066   0.01323
   D86        0.01354  -0.00005   0.00000  -0.00183  -0.00183   0.01171
   D87       -3.13304   0.00001   0.00000  -0.00048  -0.00048  -3.13352
   D88        3.14068  -0.00006   0.00000  -0.00089  -0.00089   3.13979
   D89       -0.00590   0.00000   0.00000   0.00046   0.00046  -0.00544
   D90       -0.75592  -0.00009   0.00000   0.00105   0.00105  -0.75487
   D91        1.32172   0.00002   0.00000   0.00135   0.00135   1.32307
   D92       -2.86846   0.00004   0.00000   0.00153   0.00153  -2.86693
   D93        2.40042  -0.00007   0.00000   0.00010   0.00010   2.40052
   D94       -1.80513   0.00003   0.00000   0.00040   0.00040  -1.80473
   D95        0.28788   0.00005   0.00000   0.00058   0.00058   0.28846
         Item               Value     Threshold  Converged?
 Maximum Force            0.030926     0.000450     NO 
 RMS     Force            0.004853     0.000300     NO 
 Maximum Displacement     0.293467     0.001800     NO 
 RMS     Displacement     0.077265     0.001200     NO 
 Predicted change in Energy=-3.374418D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.505070   -2.952801    1.953486
      2          6           0       -1.854829   -3.110449    2.249549
      3          6           0       -2.817840   -2.528389    1.435653
      4          6           0       -2.452525   -1.773916    0.322371
      5          6           0       -1.096171   -1.615559    0.072435
      6          6           0       -0.112239   -2.197400    0.853361
      7          1           0        0.251823   -3.413914    2.577899
      8          1           0       -2.155873   -3.693740    3.112493
      9          1           0       -3.874055   -2.650472    1.645845
     10          1           0        0.938705   -2.072110    0.624592
     11         53           0       -0.554901   -0.359135   -1.563171
     12          6           0       -3.507791   -1.159310   -0.588005
     13          8           0       -3.040498   -0.625636   -1.640948
     14          8           0       -4.692962   -1.236459   -0.257875
     15          6           0        1.513584   -0.246072   -1.154581
     16          6           0        2.152094    0.227030   -0.072168
     17          6           0        3.640098    0.084815   -0.032720
     18          6           0        4.466579    1.186378    0.206852
     19          6           0        4.217973   -1.168935   -0.247506
     20          6           0        5.847745    1.036578    0.209189
     21          1           0        4.029402    2.164706    0.373027
     22          6           0        5.600174   -1.316779   -0.234429
     23          1           0        3.579386   -2.029587   -0.413759
     24          6           0        6.417577   -0.214598   -0.008662
     25          1           0        6.480642    1.900226    0.381086
     26          1           0        6.037165   -2.296088   -0.395873
     27          1           0        7.495898   -0.330064    0.001141
     28          6           0       -0.146962    2.757172    0.271445
     29          6           0       -0.031510    1.651409    1.111193
     30          6           0       -1.162155    1.133655    1.738934
     31          6           0       -2.406260    1.698274    1.491759
     32          6           0       -2.546898    2.781086    0.621965
     33          6           0       -1.398036    3.304500    0.023015
     34          1           0        0.733097    3.172189   -0.207864
     35          1           0       -1.077448    0.273636    2.394038
     36          1           0       -3.285349    1.275817    1.968337
     37          1           0       -1.484044    4.151156   -0.650668
     38         16           0        1.567565    0.938125    1.446802
     39          6           0       -3.902512    3.374190    0.355739
     40          1           0       -4.650258    2.590054    0.211279
     41          1           0       -4.228151    3.985313    1.203936
     42          1           0       -3.890812    4.010662   -0.531396
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390811   0.000000
     3  C    2.407734   1.388744   0.000000
     4  C    2.800515   2.420243   1.393586   0.000000
     5  C    2.382429   2.747741   2.378186   1.388251   0.000000
     6  C    1.391122   2.412388   2.787274   2.436849   1.384380
     7  H    1.084161   2.153575   3.392891   3.884649   3.365786
     8  H    2.148822   1.084218   2.146634   3.399781   3.831939
     9  H    3.396484   2.157153   1.083824   2.130888   3.356085
    10  H    2.150828   3.394475   3.870096   3.417704   2.157322
    11  I    4.369950   4.878152   4.338145   3.026194   2.132318
    12  C    4.323438   3.819809   2.538819   1.523191   2.541703
    13  O    4.976349   4.766138   3.624296   2.349230   2.774173
    14  O    5.037300   4.225401   2.837817   2.375943   3.631767
    15  C    4.589273   5.580230   5.538910   4.499524   3.192473
    16  C    4.612496   5.708289   5.879295   5.036066   3.737281
    17  C    5.509495   6.753716   7.119685   6.379735   5.033346
    18  C    6.700809   7.911734   8.268750   7.526665   6.230017
    19  C    5.507602   6.847165   7.360965   6.722076   5.342467
    20  C    7.701686   8.982791   9.450162   8.763913   7.434413
    21  H    7.017704   8.122362   8.368933   7.584899   6.375912
    22  C    6.688613   8.060053   8.667187   8.084860   6.710028
    23  H    4.810297   6.147533   6.677847   6.082040   4.718966
    24  C    7.698754   9.050865   9.629777   9.012201   7.643669
    25  H    8.650114   9.903438  10.353092   9.659412   8.358475
    26  H    6.982234   8.363313   9.045417   8.536004   7.181010
    27  H    8.643257  10.011092  10.642540  10.057784   8.687993
    28  C    5.963330   6.423292   6.035406   5.084189   4.478994
    29  C    4.704516   5.224523   5.033848   4.268069   3.589653
    30  C    4.144504   4.330467   4.030365   3.482194   3.215549
    31  C    5.045811   4.899197   4.247025   3.664111   3.835662
    32  C    6.230527   6.151274   5.378292   4.565819   4.662304
    33  C    6.608928   6.805710   6.167170   5.195370   4.929559
    34  H    6.612110   7.225495   6.914253   5.907054   5.132964
    35  H    3.306297   3.475231   3.434939   3.221042   2.993201
    36  H    5.060769   4.622207   3.869664   3.564221   4.092310
    37  H    7.629299   7.828131   7.123768   6.082042   5.824802
    38  S    4.437550   5.361728   5.590047   4.978015   3.937725
    39  C    7.357053   7.059041   6.097800   5.348511   5.731790
    40  H    7.137304   6.668186   5.572729   4.887392   5.507994
    41  H    7.909525   7.554853   6.668657   6.090872   6.516085
    42  H    8.131894   7.911328   6.912289   6.021539   6.311022
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.141606   0.000000
     8  H    3.393987   2.482155   0.000000
     9  H    3.870991   4.298190   2.488295   0.000000
    10  H    1.082827   2.467317   4.289026   4.953799   0.000000
    11  I    3.068354   5.208736   5.961924   5.154104   3.154592
    12  C    3.832094   5.407484   4.684518   2.710683   4.698396
    13  O    4.155325   6.034280   5.726345   3.949404   4.801980
    14  O    4.810539   6.101953   4.882052   2.508823   5.761314
    15  C    3.237718   5.055558   6.599943   6.530711   2.613496
    16  C    3.444077   4.887776   6.638756   6.895365   2.691437
    17  C    4.480365   5.526014   7.600205   8.170793   3.518793
    18  C    5.730053   6.674483   8.724401   9.292917   4.820597
    19  C    4.584799   5.362199   7.634798   8.441602   3.511392
    20  C    6.811386   7.532065   9.739763  10.496271   5.825390
    21  H    6.034226   7.088904   8.948949   9.341876   5.250362
    22  C    5.881364   6.396250   8.775425   9.750650   4.799764
    23  H    3.906642   4.683915   6.935204   7.757658   2.837812
    24  C    6.878450   7.412316   9.764736  10.704605   5.819742
    25  H    7.776867   8.477278  10.646240  11.381046   6.822889
    26  H    6.275786   6.600229   9.021526  10.125536   5.204403
    27  H    7.880163   8.284107  10.684171  11.720289   6.813237
    28  C    4.988750   6.600081   7.329499   6.709905   4.962394
    29  C    3.858281   5.281004   6.090053   5.792857   3.878491
    30  C    3.603123   4.835657   5.116433   4.656467   3.991529
    31  C    4.565781   5.863409   5.635893   4.592359   5.114349
    32  C    5.546750   7.073651   6.948310   5.684321   5.975194
    33  C    5.710837   7.374724   7.687299   6.650259   5.893233
    34  H    5.538346   7.167206   8.155483   7.652808   5.313938
    35  H    3.067789   3.924129   4.173637   4.114755   3.563473
    36  H    4.834774   5.905652   5.223151   3.983256   5.554899
    37  H    6.666942   8.406375   8.726690   7.566258   6.798900
    38  S    3.606304   4.685167   6.171927   6.521417   3.183239
    39  C    6.756954   8.262860   7.784991   6.161310   7.291903
    40  H    6.627640   8.104253   7.356974   5.488496   7.289932
    41  H    7.435697   8.758225   8.179535   6.659904   7.982758
    42  H    7.398325   9.052815   8.697457   7.007951   7.852430
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.211041   0.000000
    13  O    2.501052   1.269591   0.000000
    14  O    4.426855   1.232708   2.239785   0.000000
    15  C    2.111483   5.135097   4.595681   6.348714   0.000000
    16  C    3.145553   5.849985   5.491003   7.002220   1.342809
    17  C    4.487470   7.276572   6.908074   8.440163   2.426957
    18  C    5.544083   8.350128   7.940653   9.485953   3.553251
    19  C    5.016680   7.733269   7.410954   8.911197   2.998029
    20  C    6.788457   9.642795   9.229670  10.793116   4.721229
    21  H    5.579827   8.293488   7.862925   9.383262   3.804573
    22  C    6.369269   9.116186   8.781639  10.293476   4.323576
    23  H    4.604768   7.142536   6.877495   8.311745   2.827947
    24  C    7.145127   9.987044   9.606689  11.160214   5.036195
    25  H    7.640924  10.491363  10.055879  11.623102   5.624636
    26  H    6.969197   9.614331   9.313677  10.783204   5.024041
    27  H    8.201420  11.050607  10.667682  12.225259   6.093507
    28  C    3.639176   5.231889   4.844913   6.074157   3.716240
    29  C    3.386510   4.782463   4.670463   5.651838   3.334888
    30  C    3.674381   4.021734   4.248162   4.698009   4.175603
    31  C    4.122263   3.701969   3.951793   4.111312   5.113587
    32  C    4.313219   4.232501   4.119486   4.639006   5.367244
    33  C    4.080329   4.974939   4.573010   5.617450   4.740340
    34  H    3.995753   6.073839   5.542311   6.991480   3.631796
    35  H    4.041405   4.105178   4.576393   4.731276   4.424505
    36  H    4.753942   3.537543   4.086859   3.639907   5.924400
    37  H    4.694538   5.683355   5.120639   6.283139   5.345588
    38  S    3.904828   5.856527   5.763141   6.843167   2.858746
    39  C    5.369025   4.647482   4.552849   4.717989   6.687411
    40  H    5.349611   4.000227   4.045088   3.855403   6.921137
    41  H    6.326442   5.495191   5.546597   5.442412   7.512306
    42  H    5.593566   5.184450   4.842458   5.315124   6.907651
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.495305   0.000000
    18  C    2.520921   1.397823   0.000000
    19  C    2.499464   1.397126   2.411586   0.000000
    20  C    3.793727   2.416212   1.389267   2.780111   0.000000
    21  H    2.734424   2.154562   1.084372   3.396142   2.146132
    22  C    3.781393   2.418068   2.783085   1.390147   2.407567
    23  H    2.691871   2.149319   3.393332   1.084506   3.864568
    24  C    4.288754   2.793674   2.411550   2.409577   1.391981
    25  H    4.662762   3.396416   2.143918   3.864524   1.084433
    26  H    4.643779   3.398016   3.867504   2.145215   3.392440
    27  H    5.373264   3.878204   3.393918   3.392687   2.151140
    28  C    3.435891   4.644979   4.874047   5.893750   6.237053
    29  C    2.863097   4.152524   4.611604   5.278116   5.979737
    30  C    3.884109   5.224983   5.833756   6.180100   7.175530
    31  C    5.038751   6.440941   7.010630   7.424714   8.379225
    32  C    5.393102   6.780664   7.204462   7.881759   8.583922
    33  C    4.699288   5.979321   6.238105   7.185010   7.594700
    34  H    3.271991   4.244197   4.249038   5.566982   5.558272
    35  H    4.063777   5.308488   6.029355   6.090997   7.301639
    36  H    5.901644   7.306471   7.950045   8.196744   9.304044
    37  H    5.380977   6.570678   6.703369   7.808899   8.012182
    38  S    1.776119   2.685612   3.162814   3.786165   4.456604
    39  C    6.837103   8.237831   8.651612   9.324493  10.027633
    40  H    7.206678   8.664050   9.224264   9.642925  10.612321
    41  H    7.514031   8.868627   9.188392  10.000498  10.545531
    42  H    7.144471   8.507382   8.852546   9.626069  10.209462
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.867437   0.000000
    23  H    4.291112   2.150311   0.000000
    24  C    3.392661   1.390655   3.393171   0.000000
    25  H    2.465480   3.391637   4.948989   2.151362   0.000000
    26  H    4.951869   1.084468   2.472249   2.151104   4.290616
    27  H    4.287046   2.150086   4.289473   1.084530   2.479777
    28  C    4.219402   7.062759   6.104772   7.211314   6.683675
    29  C    4.159251   6.506666   5.377154   6.806377   6.557673
    30  C    5.466355   7.458410   6.092816   7.894568   7.800239
    31  C    6.548806   8.727729   7.304513   9.152619   8.958314
    32  C    6.609812   9.159732   7.857904   9.472783   9.073611
    33  C    5.556863   8.390319   7.308761   8.571398   8.010853
    34  H    3.495438   6.621177   5.933147   6.619918   5.915998
    35  H    5.808661   7.350435   5.905478   7.885856   7.988898
    36  H    7.539278   9.514528   7.982773  10.013822   9.913820
    37  H    5.949119   8.958667   7.993499   9.050281   8.340709
    38  S    2.952649   4.916611   4.039360   5.193242   5.118565
    39  C    8.023616  10.613884   9.261303  10.932357  10.487283
    40  H    8.691581  10.978768   9.458266  11.419782  11.153548
    41  H    8.496599  11.259531   9.987672  11.508308  10.940883
    42  H    8.182623  10.888004   9.607409  11.152979  10.623258
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.480076   0.000000
    28  C    8.013999   8.247266   0.000000
    29  C    7.394781   7.862589   1.393276   0.000000
    30  C    8.255346   8.951216   2.412458   1.393014   0.000000
    31  C    9.529402  10.217084   2.777563   2.405507   1.388412
    32  C   10.024960  10.531971   2.425516   2.800481   2.424699
    33  C    9.317954   9.607944   1.387974   2.405044   2.777155
    34  H    7.620403   7.618723   1.084656   2.153440   3.396708
    35  H    8.062555   8.921472   3.396934   2.153587   1.084421
    36  H   10.259496  11.076281   3.863072   3.385740   2.140278
    37  H    9.909614  10.057113   2.140389   3.385667   3.862528
    38  S    5.816606   6.232445   2.762246   1.782820   2.752262
    39  C   11.467962  11.990454   3.806832   4.303876   3.800367
    40  H   11.767074  12.494012   4.506797   4.798306   4.076971
    41  H   12.140515  12.550797   4.362794   4.802865   4.221198
    42  H   11.762575  12.197649   4.028920   4.812316   4.569151
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.395996   0.000000
    33  C    2.398685   1.397350   0.000000
    34  H    3.862215   3.405869   2.147682   0.000000
    35  H    2.146961   3.403944   3.861434   4.295297   0.000000
    36  H    1.085538   2.150317   3.385525   4.947725   2.461791
    37  H    3.384834   2.150893   1.085389   2.463770   4.946788
    38  S    4.046125   4.583194   4.052369   2.902637   2.887022
    39  C    2.517540   1.503442   2.527442   4.674112   4.663592
    40  H    2.733209   2.151576   3.335090   5.430937   4.784893
    41  H    2.938142   2.148363   3.141278   5.221908   5.011968
    42  H    3.412359   2.155969   2.649521   4.710439   5.517114
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.286194   0.000000
    38  S    4.892526   4.902577   0.000000
    39  C    2.717449   2.732310   6.086590   0.000000
    40  H    2.584076   3.633855   6.551085   1.093097   0.000000
    41  H    2.968931   3.316200   6.552455   1.094965   1.763601
    42  H    3.754281   2.413813   6.568685   1.091899   1.773825
                   41         42
    41  H    0.000000
    42  H    1.767998   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.526416   -2.913925    1.960565
      2          6           0       -1.878497   -3.060611    2.251621
      3          6           0       -2.833899   -2.475333    1.431091
      4          6           0       -2.458530   -1.728466    0.316025
      5          6           0       -1.100042   -1.580913    0.071120
      6          6           0       -0.123580   -2.166268    0.858769
      7          1           0        0.224534   -3.377634    2.590209
      8          1           0       -2.187322   -3.637878    3.115865
      9          1           0       -3.891832   -2.588934    1.637360
     10          1           0        0.929182   -2.049506    0.633886
     11         53           0       -0.542943   -0.335702   -1.567743
     12          6           0       -3.505545   -1.110417   -0.601517
     13          8           0       -3.030035   -0.584799   -1.654834
     14          8           0       -4.692612   -1.177628   -0.276056
     15          6           0        1.524568   -0.235582   -1.150926
     16          6           0        2.161904    0.237780   -0.067936
     17          6           0        3.648673    0.085125   -0.021573
     18          6           0        4.482006    1.181820    0.216598
     19          6           0        4.218457   -1.173665   -0.228352
     20          6           0        5.862042    1.022178    0.225433
     21          1           0        4.051148    2.163976    0.376584
     22          6           0        5.599497   -1.331311   -0.208782
     23          1           0        3.574430   -2.030470   -0.393481
     24          6           0        6.423813   -0.233995    0.015544
     25          1           0        6.500377    1.882045    0.396169
     26          1           0        6.030141   -2.314426   -0.364032
     27          1           0        7.501230   -0.357109    0.030413
     28          6           0       -0.120407    2.785778    0.254736
     29          6           0       -0.016391    1.682980    1.099862
     30          6           0       -1.153334    1.176118    1.725113
     31          6           0       -2.392319    1.748493    1.470183
     32          6           0       -2.521558    2.828386    0.595007
     33          6           0       -1.366479    3.340906   -0.001402
     34          1           0        0.764601    3.192357   -0.222689
     35          1           0       -1.077531    0.318451    2.384378
     36          1           0       -3.276399    1.334455    1.944913
     37          1           0       -1.443601    4.185136   -0.679191
     38         16           0        1.576117    0.959806    1.445382
     39          6           0       -3.871765    3.429956    0.320430
     40          1           0       -4.624491    2.650539    0.176293
     41          1           0       -4.196574    4.047170    1.164524
     42          1           0       -3.851791    4.062360   -0.569463
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2608972           0.1177931           0.1045202
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3402.8603177214 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3402.8234457252 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3402.8178482877 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.01D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.50D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999973    0.005636    0.003602    0.003124 Ang=   0.85 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37956747.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.18D-14 for    414.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.50D-15 for   2696    404.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.11D-14 for    414.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.18D-15 for   2675   1907.
 Error on total polarization charges =  0.06568
 SCF Done:  E(RwB97XD) =  -8316.24178928     A.U. after   17 cycles
            NFock= 17  Conv=0.96D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.51
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000133615   -0.000165500   -0.000277225
      2        6          -0.000193499   -0.000262838    0.000476741
      3        6          -0.001085752   -0.000169171   -0.000182342
      4        6           0.000011724   -0.002508959    0.002128971
      5        6          -0.006310719    0.004760168   -0.002703483
      6        6          -0.000005104   -0.000731121    0.000696742
      7        1           0.000019701   -0.000176164    0.000218256
      8        1          -0.000058548   -0.000081072    0.000162093
      9        1          -0.000129508   -0.000122149    0.000333847
     10        1          -0.000239035    0.001134476   -0.000310754
     11       53           0.008201026    0.001212907    0.008946125
     12        6           0.003841639    0.001817792   -0.004526373
     13        8          -0.007451153   -0.003175418    0.002487199
     14        8          -0.003856250   -0.000454486    0.001908712
     15        6           0.019654993   -0.004033934   -0.017004484
     16        6          -0.014998449   -0.005781354   -0.013169989
     17        6          -0.001762043    0.002572346    0.000780846
     18        6           0.001364245   -0.001839754   -0.000198681
     19        6           0.001820004    0.000810045    0.001189119
     20        6           0.000757332    0.000240810    0.000008587
     21        1          -0.000348379   -0.000030405    0.000198336
     22        6          -0.000188553   -0.000112755   -0.000093338
     23        1          -0.000247865    0.000682154   -0.000216819
     24        6           0.001283900    0.000302544    0.000010623
     25        1           0.000453745    0.000175739   -0.000047485
     26        1           0.000364510   -0.000217115   -0.000043876
     27        1           0.000242312    0.000030361    0.000002701
     28        6          -0.001457771   -0.000576369    0.000387859
     29        6           0.003889137   -0.000646531    0.000098872
     30        6          -0.000192669    0.001252290   -0.000654502
     31        6          -0.000315025    0.000548268    0.000103145
     32        6           0.000096618   -0.000228734   -0.000073053
     33        6          -0.000286070    0.000151144   -0.000078486
     34        1           0.000110320   -0.000215188   -0.000006774
     35        1           0.000232798    0.000020935   -0.000172850
     36        1          -0.000292801   -0.000003522   -0.000007658
     37        1          -0.000207525    0.000190678   -0.000102440
     38       16          -0.002300893    0.005333670    0.019702811
     39        6          -0.000108716    0.000090720    0.000238886
     40        1          -0.000134743    0.000048938   -0.000096281
     41        1          -0.000208850    0.000124862   -0.000036835
     42        1          -0.000097698    0.000031690   -0.000076743
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019702811 RMS     0.003938314

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.025701084 RMS     0.004153059
 Search for a local minimum.
 Step number   2 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -3.35D-03 DEPred=-3.37D-03 R= 9.94D-01
 TightC=F SS=  1.41D+00  RLast= 1.68D-01 DXNew= 8.4090D-02 5.0370D-01
 Trust test= 9.94D-01 RLast= 1.68D-01 DXMaxT set to 8.41D-02
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.100 exceeds DXMaxT=   0.084 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.14861705 RMS(Int)=  0.00404291
 Iteration  2 RMS(Cart)=  0.01748832 RMS(Int)=  0.00004418
 Iteration  3 RMS(Cart)=  0.00011104 RMS(Int)=  0.00002056
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002056
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62825  -0.00200   0.00033   0.00000   0.00033   2.62858
    R2        2.62884  -0.00058  -0.00003   0.00000  -0.00003   2.62881
    R3        2.04877   0.00022   0.00021   0.00000   0.00021   2.04898
    R4        2.62435  -0.00099   0.00109   0.00000   0.00109   2.62544
    R5        2.04888   0.00019   0.00030   0.00000   0.00030   2.04917
    R6        2.63350   0.00200   0.00002   0.00000   0.00002   2.63351
    R7        2.04813   0.00021   0.00025   0.00000   0.00025   2.04838
    R8        2.62341   0.01181   0.00050   0.00000   0.00050   2.62391
    R9        2.87841   0.00452   0.00386   0.00000   0.00386   2.88228
   R10        2.61610   0.00146   0.00028   0.00000   0.00028   2.61637
   R11        4.02950   0.00431   0.00379   0.00000   0.00379   4.03329
   R12        2.04625  -0.00004   0.00114   0.00000   0.00114   2.04739
   R13        3.99012   0.00510   0.00190   0.00000   0.00190   3.99202
   R14        2.39918  -0.00614  -0.00610   0.00000  -0.00610   2.39308
   R15        2.32948   0.00425   0.00475   0.00000   0.00475   2.33423
   R16        2.53754   0.00121   0.00517   0.00000   0.00517   2.54271
   R17        2.82572   0.00351   0.00390   0.00000   0.00390   2.82961
   R18        3.35638   0.01930   0.02334   0.00000   0.02334   3.37971
   R19        2.64150   0.00090   0.00150   0.00000   0.00150   2.64300
   R20        2.64019   0.00022   0.00056   0.00000   0.00056   2.64074
   R21        2.62533   0.00157   0.00008   0.00000   0.00008   2.62541
   R22        2.04917   0.00014   0.00007   0.00000   0.00007   2.04924
   R23        2.62700   0.00128   0.00116   0.00000   0.00116   2.62816
   R24        2.04942  -0.00036  -0.00008   0.00000  -0.00008   2.04934
   R25        2.63046  -0.00033   0.00073   0.00000   0.00073   2.63119
   R26        2.04928   0.00040   0.00022   0.00000   0.00022   2.04950
   R27        2.62796   0.00042  -0.00067   0.00000  -0.00067   2.62728
   R28        2.04935   0.00035   0.00026   0.00000   0.00026   2.04961
   R29        2.04946   0.00024   0.00014   0.00000   0.00014   2.04960
   R30        2.63291   0.00019   0.00132   0.00000   0.00132   2.63423
   R31        2.62289   0.00084  -0.00026   0.00000  -0.00026   2.62263
   R32        2.04970   0.00001   0.00030   0.00000   0.00030   2.05000
   R33        2.63241   0.00005  -0.00052   0.00000  -0.00052   2.63189
   R34        3.36904  -0.00052   0.00035   0.00000   0.00035   3.36939
   R35        2.62372   0.00096   0.00134   0.00000   0.00134   2.62506
   R36        2.04926  -0.00010   0.00027   0.00000   0.00027   2.04953
   R37        2.63805  -0.00038  -0.00125   0.00000  -0.00125   2.63680
   R38        2.05137   0.00023   0.00015   0.00000   0.00015   2.05152
   R39        2.64061  -0.00028   0.00060   0.00000   0.00060   2.64121
   R40        2.84109   0.00061   0.00067   0.00000   0.00067   2.84177
   R41        2.05109   0.00023   0.00030   0.00000   0.00030   2.05139
   R42        2.06565   0.00007   0.00013   0.00000   0.00013   2.06579
   R43        2.06918   0.00010   0.00010   0.00000   0.00010   2.06928
   R44        2.06339   0.00008   0.00015   0.00000   0.00015   2.06354
    A1        2.09895   0.00016  -0.00185   0.00000  -0.00185   2.09710
    A2        2.10217  -0.00027  -0.00005   0.00000  -0.00005   2.10212
    A3        2.08206   0.00011   0.00190   0.00000   0.00190   2.08396
    A4        2.09521  -0.00038   0.00052   0.00000   0.00052   2.09573
    A5        2.09425   0.00020  -0.00049   0.00000  -0.00048   2.09376
    A6        2.09370   0.00018  -0.00005   0.00000  -0.00005   2.09366
    A7        2.10984   0.00330   0.00063   0.00000   0.00062   2.11046
    A8        2.11169  -0.00197  -0.00065   0.00000  -0.00065   2.11105
    A9        2.06164  -0.00134   0.00002   0.00000   0.00003   2.06167
   A10        2.05070  -0.00220  -0.00087   0.00000  -0.00088   2.04983
   A11        2.11099  -0.01502  -0.00010   0.00000  -0.00010   2.11089
   A12        2.12146   0.01722   0.00099   0.00000   0.00099   2.12245
   A13        2.14708  -0.00528  -0.00043   0.00000  -0.00045   2.14663
   A14        2.04128   0.02161   0.02048   0.00000   0.02047   2.06175
   A15        2.09431  -0.01634  -0.01980   0.00000  -0.01982   2.07449
   A16        2.06419   0.00438   0.00184   0.00000   0.00183   2.06603
   A17        2.09899  -0.00123   0.00238   0.00000   0.00238   2.10137
   A18        2.11999  -0.00315  -0.00422   0.00000  -0.00422   2.11577
   A19        1.70297   0.02041   0.06574   0.00000   0.06574   1.76871
   A20        1.99358   0.00922   0.00193   0.00000   0.00193   1.99551
   A21        2.07233  -0.00555  -0.00609   0.00000  -0.00609   2.06624
   A22        2.21716  -0.00370   0.00412   0.00000   0.00412   2.22129
   A23        2.26617  -0.02570  -0.05238   0.00000  -0.05238   2.21379
   A24        2.04985  -0.00132  -0.00675   0.00000  -0.00679   2.04306
   A25        2.31033   0.01047   0.01024   0.00000   0.01021   2.32054
   A26        1.92092  -0.00912  -0.00272   0.00000  -0.00275   1.91817
   A27        2.11525   0.00089   0.00383   0.00000   0.00383   2.11907
   A28        2.08620   0.00204   0.00126   0.00000   0.00126   2.08746
   A29        2.08171  -0.00293  -0.00509   0.00000  -0.00509   2.07662
   A30        2.09801   0.00198   0.00299   0.00000   0.00299   2.10101
   A31        2.09310  -0.00131  -0.00230   0.00000  -0.00230   2.09081
   A32        2.09190  -0.00067  -0.00068   0.00000  -0.00068   2.09122
   A33        2.10046   0.00156   0.00327   0.00000   0.00327   2.10373
   A34        2.08537  -0.00137  -0.00226   0.00000  -0.00226   2.08311
   A35        2.09729  -0.00018  -0.00101   0.00000  -0.00101   2.09628
   A36        2.09860  -0.00005   0.00024   0.00000   0.00023   2.09883
   A37        2.08818   0.00030   0.00015   0.00000   0.00015   2.08834
   A38        2.09640  -0.00026  -0.00039   0.00000  -0.00039   2.09602
   A39        2.09631   0.00049   0.00001   0.00000   0.00001   2.09632
   A40        2.08896   0.00000   0.00014   0.00000   0.00014   2.08911
   A41        2.09790  -0.00049  -0.00016   0.00000  -0.00016   2.09773
   A42        2.09114  -0.00106  -0.00145   0.00000  -0.00145   2.08969
   A43        2.09590   0.00048   0.00064   0.00000   0.00064   2.09655
   A44        2.09613   0.00058   0.00080   0.00000   0.00080   2.09694
   A45        2.08924   0.00114   0.00240   0.00000   0.00240   2.09164
   A46        2.09760  -0.00079  -0.00128   0.00000  -0.00128   2.09632
   A47        2.09597  -0.00036  -0.00114   0.00000  -0.00114   2.09483
   A48        2.09362  -0.00188  -0.00372   0.00000  -0.00373   2.08989
   A49        2.10054   0.00097   0.00282   0.00000   0.00282   2.10335
   A50        2.08802   0.00091   0.00065   0.00000   0.00064   2.08866
   A51        2.08969   0.00110   0.00192   0.00000   0.00191   2.09160
   A52        2.09855  -0.00082  -0.00102   0.00000  -0.00102   2.09754
   A53        2.09446  -0.00028  -0.00093   0.00000  -0.00093   2.09353
   A54        2.11370   0.00012   0.00092   0.00000   0.00091   2.11462
   A55        2.08200   0.00011  -0.00124   0.00000  -0.00124   2.08076
   A56        2.08727  -0.00024   0.00023   0.00000   0.00022   2.08749
   A57        2.06551  -0.00057  -0.00172   0.00000  -0.00172   2.06379
   A58        2.10269   0.00032   0.00087   0.00000   0.00088   2.10356
   A59        2.11491   0.00025   0.00087   0.00000   0.00087   2.11578
   A60        2.11373   0.00008   0.00027   0.00000   0.00027   2.11400
   A61        2.08302   0.00016  -0.00012   0.00000  -0.00012   2.08290
   A62        2.08643  -0.00024  -0.00014   0.00000  -0.00014   2.08629
   A63        1.86960  -0.00006  -0.00400   0.00000  -0.00400   1.86560
   A64        1.93607   0.00013  -0.00001   0.00000  -0.00001   1.93606
   A65        1.92961   0.00030   0.00119   0.00000   0.00119   1.93080
   A66        1.94353   0.00002   0.00024   0.00000   0.00024   1.94377
   A67        1.87476  -0.00015  -0.00013   0.00000  -0.00013   1.87463
   A68        1.89453  -0.00016  -0.00088   0.00000  -0.00088   1.89365
   A69        1.88307  -0.00016  -0.00047   0.00000  -0.00047   1.88260
    D1        0.01553   0.00028   0.00249   0.00000   0.00250   0.01803
    D2       -3.13330   0.00015   0.00088   0.00000   0.00089  -3.13240
    D3       -3.12921   0.00003   0.00137   0.00000   0.00136  -3.12785
    D4        0.00515  -0.00010  -0.00023   0.00000  -0.00024   0.00490
    D5       -0.00048  -0.00002   0.00137   0.00000   0.00135   0.00087
    D6        3.13829  -0.00057  -0.00188   0.00000  -0.00193   3.13636
    D7       -3.13896   0.00022   0.00247   0.00000   0.00248  -3.13648
    D8       -0.00019  -0.00033  -0.00077   0.00000  -0.00080  -0.00099
    D9       -0.00819   0.00001  -0.00163   0.00000  -0.00162  -0.00980
   D10        3.12977  -0.00028  -0.00217   0.00000  -0.00218   3.12759
   D11        3.14064   0.00014  -0.00002   0.00000  -0.00001   3.14063
   D12       -0.00459  -0.00015  -0.00056   0.00000  -0.00058  -0.00517
   D13       -0.01376  -0.00047  -0.00304   0.00000  -0.00306  -0.01682
   D14        3.11892  -0.00069  -0.00056   0.00000  -0.00060   3.11832
   D15        3.13137  -0.00019  -0.00251   0.00000  -0.00251   3.12886
   D16       -0.01913  -0.00042  -0.00003   0.00000  -0.00005  -0.01918
   D17        0.02983   0.00059   0.00715   0.00000   0.00716   0.03698
   D18       -3.07717   0.00119  -0.00017   0.00000  -0.00030  -3.07747
   D19       -3.10280   0.00099   0.00466   0.00000   0.00469  -3.09811
   D20        0.07339   0.00159  -0.00266   0.00000  -0.00277   0.07062
   D21       -3.01242   0.00260   0.01966   0.00000   0.01967  -2.99275
   D22        0.11397   0.00044   0.01788   0.00000   0.01789   0.13186
   D23        0.11990   0.00226   0.02223   0.00000   0.02222   0.14213
   D24       -3.03689   0.00010   0.02045   0.00000   0.02044  -3.01645
   D25       -0.02288  -0.00041  -0.00637   0.00000  -0.00637  -0.02924
   D26        3.12157   0.00015  -0.00309   0.00000  -0.00307   3.11850
   D27        3.08311  -0.00029   0.00203   0.00000   0.00191   3.08502
   D28       -0.05563   0.00026   0.00531   0.00000   0.00521  -0.05042
   D29        2.95756   0.00321  -0.04892   0.00000  -0.04892   2.90864
   D30       -0.15054   0.00359  -0.05643   0.00000  -0.05643  -0.20696
   D31       -1.05645   0.00828   0.16539   0.00000   0.16539  -0.89107
   D32        3.06830   0.00364   0.01666   0.00000   0.01669   3.08499
   D33        0.00409   0.00345   0.00337   0.00000   0.00334   0.00742
   D34        2.21881  -0.00047  -0.00114   0.00000  -0.00109   2.21772
   D35       -0.91540  -0.00050  -0.00061   0.00000  -0.00056  -0.91596
   D36       -0.98362   0.00046   0.00998   0.00000   0.00992  -0.97369
   D37        2.16536   0.00043   0.01051   0.00000   0.01046   2.17582
   D38       -0.45030  -0.00175  -0.12973   0.00000  -0.12967  -0.57997
   D39        2.76439  -0.00212  -0.14208   0.00000  -0.14213   2.62226
   D40       -3.11622   0.00014   0.00304   0.00000   0.00304  -3.11318
   D41        0.00532   0.00010   0.00405   0.00000   0.00405   0.00938
   D42        0.01801   0.00019   0.00254   0.00000   0.00254   0.02055
   D43        3.13955   0.00015   0.00355   0.00000   0.00355  -3.14009
   D44        3.12479  -0.00014  -0.00301   0.00000  -0.00300   3.12179
   D45       -0.02872   0.00014  -0.00281   0.00000  -0.00281  -0.03153
   D46       -0.00956  -0.00018  -0.00252   0.00000  -0.00252  -0.01208
   D47        3.12011   0.00010  -0.00233   0.00000  -0.00232   3.11779
   D48       -0.01548  -0.00010  -0.00118   0.00000  -0.00119  -0.01667
   D49        3.12539  -0.00012  -0.00065   0.00000  -0.00065   3.12473
   D50       -3.13704  -0.00005  -0.00217   0.00000  -0.00218  -3.13922
   D51        0.00383  -0.00008  -0.00164   0.00000  -0.00164   0.00218
   D52       -0.00146   0.00008   0.00114   0.00000   0.00114  -0.00032
   D53        3.13455   0.00013   0.00013   0.00000   0.00014   3.13469
   D54       -3.13106  -0.00020   0.00095   0.00000   0.00095  -3.13011
   D55        0.00496  -0.00014  -0.00006   0.00000  -0.00005   0.00491
   D56        0.00432  -0.00005  -0.00029   0.00000  -0.00030   0.00402
   D57       -3.13352  -0.00003   0.00079   0.00000   0.00079  -3.13273
   D58       -3.13655  -0.00003  -0.00083   0.00000  -0.00083  -3.13738
   D59        0.00880  -0.00000   0.00025   0.00000   0.00025   0.00905
   D60        0.00415   0.00005   0.00030   0.00000   0.00030   0.00445
   D61       -3.14120   0.00002  -0.00079   0.00000  -0.00079   3.14120
   D62       -3.13184  -0.00001   0.00130   0.00000   0.00131  -3.13053
   D63        0.00600  -0.00003   0.00022   0.00000   0.00022   0.00622
   D64       -0.04469   0.00005   0.00099   0.00000   0.00099  -0.04371
   D65       -3.13778   0.00020   0.00707   0.00000   0.00708  -3.13070
   D66        3.12607   0.00005   0.00188   0.00000   0.00188   3.12795
   D67        0.03299   0.00020   0.00797   0.00000   0.00797   0.04096
   D68        0.02161   0.00006   0.00408   0.00000   0.00408   0.02568
   D69       -3.11636   0.00001   0.00138   0.00000   0.00138  -3.11497
   D70        3.13405   0.00005   0.00319   0.00000   0.00319   3.13724
   D71       -0.00391  -0.00001   0.00049   0.00000   0.00049  -0.00342
   D72        0.03427  -0.00012  -0.00626   0.00000  -0.00625   0.02801
   D73       -3.14078  -0.00002  -0.00737   0.00000  -0.00737   3.13503
   D74        3.12770  -0.00027  -0.01224   0.00000  -0.01223   3.11547
   D75       -0.04735  -0.00017  -0.01336   0.00000  -0.01335  -0.06069
   D76       -1.17339   0.00086   0.12074   0.00000   0.12073  -1.05266
   D77        2.01656   0.00108   0.12692   0.00000   0.12694   2.14349
   D78       -0.00044   0.00009   0.00659   0.00000   0.00660   0.00616
   D79        3.11905   0.00004   0.00173   0.00000   0.00174   3.12079
   D80       -3.10865   0.00000   0.00771   0.00000   0.00772  -3.10094
   D81        0.01083  -0.00005   0.00285   0.00000   0.00286   0.01369
   D82       -0.02235  -0.00003  -0.00170   0.00000  -0.00169  -0.02405
   D83        3.13265  -0.00001  -0.00357   0.00000  -0.00356   3.12908
   D84        3.14141   0.00002   0.00319   0.00000   0.00320  -3.13857
   D85        0.01323   0.00004   0.00132   0.00000   0.00133   0.01456
   D86        0.01171  -0.00003  -0.00366   0.00000  -0.00366   0.00805
   D87       -3.13352   0.00002  -0.00096   0.00000  -0.00096  -3.13448
   D88        3.13979  -0.00005  -0.00178   0.00000  -0.00177   3.13802
   D89       -0.00544   0.00000   0.00093   0.00000   0.00093  -0.00451
   D90       -0.75487  -0.00008   0.00210   0.00000   0.00211  -0.75276
   D91        1.32307   0.00001   0.00270   0.00000   0.00270   1.32577
   D92       -2.86693   0.00002   0.00306   0.00000   0.00306  -2.86387
   D93        2.40052  -0.00005   0.00020   0.00000   0.00020   2.40072
   D94       -1.80473   0.00004   0.00080   0.00000   0.00079  -1.80394
   D95        0.28846   0.00005   0.00116   0.00000   0.00115   0.28961
         Item               Value     Threshold  Converged?
 Maximum Force            0.025701     0.000450     NO 
 RMS     Force            0.004153     0.000300     NO 
 Maximum Displacement     0.585014     0.001800     NO 
 RMS     Displacement     0.151884     0.001200     NO 
 Predicted change in Energy=-5.538179D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.593884   -2.921176    2.030599
      2          6           0       -1.947929   -2.999892    2.339143
      3          6           0       -2.889185   -2.425604    1.493896
      4          6           0       -2.497820   -1.755177    0.336541
      5          6           0       -1.136633   -1.668192    0.076589
      6          6           0       -0.175759   -2.249132    0.886615
      7          1           0        0.144890   -3.378229    2.679415
      8          1           0       -2.269819   -3.517183    3.236174
      9          1           0       -3.948665   -2.489612    1.713822
     10          1           0        0.878215   -2.181236    0.645046
     11         53           0       -0.506973   -0.544515   -1.625239
     12          6           0       -3.532137   -1.150601   -0.607396
     13          8           0       -3.054695   -0.721922   -1.699162
     14          8           0       -4.715867   -1.143292   -0.254539
     15          6           0        1.564322   -0.356038   -1.255358
     16          6           0        2.145289    0.076527   -0.121403
     17          6           0        3.641602    0.052508   -0.070602
     18          6           0        4.377768    1.191434    0.271496
     19          6           0        4.323940   -1.127231   -0.379496
     20          6           0        5.766557    1.154243    0.279197
     21          1           0        3.861692    2.113572    0.514959
     22          6           0        5.714071   -1.164930   -0.361352
     23          1           0        3.758673   -2.019876   -0.623875
     24          6           0        6.438532   -0.024141   -0.034717
     25          1           0        6.325887    2.048655    0.531047
     26          1           0        6.229646   -2.089578   -0.597104
     27          1           0        7.522651   -0.052997   -0.020035
     28          6           0       -0.091120    2.573078    0.282871
     29          6           0       -0.053788    1.449592    1.107219
     30          6           0       -1.221959    1.003453    1.720451
     31          6           0       -2.422514    1.659892    1.480845
     32          6           0       -2.485152    2.761213    0.626372
     33          6           0       -1.299824    3.209035    0.036521
     34          1           0        0.817558    2.933262   -0.187655
     35          1           0       -1.202232    0.126541    2.358354
     36          1           0       -3.330344    1.291779    1.948713
     37          1           0       -1.323386    4.068242   -0.626517
     38         16           0        1.491561    0.628549    1.449116
     39          6           0       -3.795356    3.451336    0.364632
     40          1           0       -4.595956    2.723359    0.209367
     41          1           0       -4.080401    4.074624    1.218636
     42          1           0       -3.737101    4.095219   -0.515387
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390983   0.000000
     3  C    2.408745   1.389320   0.000000
     4  C    2.802563   2.421179   1.393596   0.000000
     5  C    2.383842   2.747868   2.377787   1.388514   0.000000
     6  C    1.391105   2.411238   2.786147   2.436912   1.384526
     7  H    1.084272   2.153791   3.393901   3.886807   3.367674
     8  H    2.148813   1.084375   2.147252   3.400665   3.832213
     9  H    3.397227   2.157396   1.083957   2.131021   3.356007
    10  H    2.152753   3.395181   3.869569   3.416769   2.155451
    11  I    4.361333   4.880733   4.352290   3.045940   2.134324
    12  C    4.327503   3.822523   2.540560   1.525234   2.544440
    13  O    4.980305   4.766759   3.622920   2.349854   2.779871
    14  O    5.037209   4.223225   2.835157   2.375608   3.632641
    15  C    4.694177   5.678583   5.628075   4.581782   3.284964
    16  C    4.595694   5.680940   5.849426   5.012316   3.722131
    17  C    5.585444   6.809323   7.158203   6.412955   5.080748
    18  C    6.687699   7.864910   8.208887   7.480672   6.214826
    19  C    5.762966   7.087608   7.564690   6.887919   5.506224
    20  C    7.754461   9.000751   9.445246   8.761732   7.460645
    21  H    6.891880   7.951532   8.193704   7.445968   6.283085
    22  C    6.971092   8.328626   8.890853   8.262602   6.883111
    23  H    5.177193   6.504246   6.988818   6.335311   4.957656
    24  C    7.881193   9.209942   9.752435   9.110032   7.752317
    25  H    8.650497   9.859669  10.289005   9.610659   8.349292
    26  H    7.359140   8.736301   9.361532   8.783631   7.409015
    27  H    8.849276  10.195185  10.785527  10.170270   8.809165
    28  C    5.787413   6.223663   5.855132   4.952664   4.373102
    29  C    4.499772   4.990322   4.817276   4.103387   3.457648
    30  C    3.986650   4.115407   3.819608   3.339621   3.138033
    31  C    4.963094   4.761879   4.112084   3.602472   3.834262
    32  C    6.151284   6.034278   5.274364   4.525698   4.662659
    33  C    6.484920   6.653787   6.033172   5.115526   4.880120
    34  H    6.417731   7.016761   6.729414   5.766105   5.006203
    35  H    3.125074   3.214189   3.179079   3.050760   2.903759
    36  H    5.024332   4.525698   3.770997   3.546285   4.132632
    37  H    7.512949   7.690494   7.008417   6.018221   5.782379
    38  S    4.157854   5.078171   5.340487   4.778612   3.750500
    39  C    7.323509   6.994999   6.052669   5.365833   5.775928
    40  H    7.155016   6.656094   5.574487   4.947286   5.591982
    41  H    7.858519   7.473403   6.614207   6.104854   6.553624
    42  H    8.098868   7.854303   6.875850   6.040591   6.350573
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.142851   0.000000
     8  H    3.393151   2.481957   0.000000
     9  H    3.870003   4.298744   2.488370   0.000000
    10  H    1.083433   2.471683   4.290550   4.953398   0.000000
    11  I    3.053659   5.194700   5.964706   5.174743   3.122787
    12  C    3.834594   5.411652   4.686916   2.711917   4.699151
    13  O    4.160155   6.038647   5.725999   3.946184   4.805486
    14  O    4.810165   6.101638   4.878892   2.505119   5.760237
    15  C    3.346600   5.160510   6.698309   6.615224   2.722797
    16  C    3.436867   4.876630   6.609180   6.862171   2.700077
    17  C    4.559173   5.617788   7.656525   8.201140   3.624648
    18  C    5.740250   6.678109   8.668957   9.217369   4.874558
    19  C    4.807180   5.646980   7.890665   8.641415   3.746149
    20  C    6.874812   7.609697   9.754450  10.474797   5.929179
    21  H    5.955865   6.975626   8.758188   9.144848   5.231007
    22  C    6.117435   6.720174   9.067403   9.971439   5.042938
    23  H    4.220650   5.080972   7.313318   8.067746   3.151703
    24  C    7.039054   7.630619   9.936571  10.818031   6.002687
    25  H    7.801846   8.501251  10.591621  11.294301   6.897978
    26  H    6.576936   7.029969   9.432550  10.445019   5.494466
    27  H    8.056708   8.530859  10.885585  11.854723   7.008585
    28  C    4.860594   6.420060   7.110556   6.523734   4.865623
    29  C    3.707304   5.081253   5.840557   5.572734   3.776923
    30  C    3.516977   4.689032   4.881760   4.431306   3.963517
    31  C    4.547690   5.780207   5.468693   4.427392   5.132995
    32  C    5.523095   6.987478   6.802624   5.558379   5.978327
    33  C    5.637177   7.243213   7.511370   6.504173   5.845441
    34  H    5.384974   6.964732   7.928603   7.465926   5.182197
    35  H    2.977161   3.768452   3.897055   3.847411   3.548171
    36  H    4.859785   5.866869   5.090028   3.838803   5.610112
    37  H    6.596652   8.278583   8.564741   7.441419   6.746843
    38  S    3.373042   4.402434   5.876109   6.276070   2.986237
    39  C    6.772686   8.217464   7.689816   6.094151   7.324395
    40  H    6.687486   8.112098   7.315521   5.464196   7.362841
    41  H    7.439514   8.690914   8.061279   6.584205   8.003292
    42  H    7.409424   9.007166   8.612537   6.955151   7.876652
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.248840   0.000000
    13  O    2.554960   1.266361   0.000000
    14  O    4.466781   1.235224   2.241424   0.000000
    15  C    2.112487   5.198565   4.654691   6.407978   0.000000
    16  C    3.111545   5.828825   5.492420   6.970018   1.345544
    17  C    4.470348   7.293706   6.934864   8.444587   2.426036
    18  C    5.520129   8.296033   7.923757   9.403289   3.555479
    19  C    5.022863   7.859416   7.506666   9.040684   2.996225
    20  C    6.772728   9.621022   9.233005  10.744522   4.721715
    21  H    5.543565   8.159853   7.796074   9.207269   3.809318
    22  C    6.378379   9.249492   8.881287  10.430507   4.321339
    23  H    4.623327   7.342466   7.018754   8.527756   2.825297
    24  C    7.144270  10.050428   9.663262  11.212556   5.035677
    25  H    7.619848  10.426501  10.032210  11.520677   5.625504
    26  H    6.987584   9.806844   9.449021  10.991681   5.020330
    27  H    8.203240  11.124660  10.730665  12.289225   6.092581
    28  C    3.678751   5.147714   4.854715   5.957223   3.699508
    29  C    3.412941   4.669027   4.647224   5.505671   3.385314
    30  C    3.755137   3.923741   4.246127   4.551538   4.297327
    31  C    4.263387   3.672994   4.023076   4.016076   5.238859
    32  C    4.462150   4.233278   4.226667   4.582276   5.445769
    33  C    4.180813   4.940068   4.641615   5.540471   4.752055
    34  H    3.989482   5.981134   5.535283   6.873249   3.537957
    35  H    4.099112   3.981861   4.540368   4.559091   4.576638
    36  H    4.910859   3.541135   4.175880   3.564206   6.077757
    37  H    4.789729   5.667033   5.205158   6.229557   5.320578
    38  S    3.849919   5.712456   5.692440   6.676378   2.879042
    39  C    5.544355   4.710833   4.714224   4.726660   6.771013
    40  H    5.546581   4.099558   4.229412   3.896226   7.041103
    41  H    6.495650   5.562191   5.707230   5.459003   7.590410
    42  H    5.761305   5.250629   5.007180   5.335544   6.961777
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.497367   0.000000
    18  C    2.526133   1.398615   0.000000
    19  C    2.502431   1.397421   2.408920   0.000000
    20  C    3.799412   2.419011   1.389309   2.778516   0.000000
    21  H    2.738713   2.153905   1.084411   3.393601   2.145788
    22  C    3.786158   2.421119   2.781844   1.390761   2.406579
    23  H    2.692654   2.148160   3.390793   1.084464   3.862923
    24  C    4.295297   2.798210   2.412082   2.409809   1.392365
    25  H    4.668230   3.398819   2.144146   3.863048   1.084551
    26  H    4.647609   3.400545   3.866389   2.145969   3.391863
    27  H    5.379877   3.882812   3.394686   3.393368   2.151938
    28  C    3.376053   4.517901   4.677609   5.798601   6.027063
    29  C    2.868931   4.122501   4.517053   5.292905   5.886363
    30  C    3.948415   5.269383   5.787205   6.301316   7.137178
    31  C    5.093042   6.462521   6.922847   7.532832   8.292197
    32  C    5.404414   6.734981   7.049100   7.905409   8.413893
    33  C    4.659007   5.864540   6.030006   7.113578   7.363070
    34  H    3.150904   4.035799   3.989972   5.368345   5.279721
    35  H    4.166245   5.419229   6.051890   6.293357   7.344596
    36  H    5.978694   7.363522   7.889114   8.358243   9.249855
    37  H    5.312310   6.409857   6.448690   7.677646   7.718743
    38  S    1.788468   2.695188   3.167620   3.801178   4.463256
    39  C    6.849587   8.188395   8.480318   9.350934   9.834334
    40  H    7.249795   8.664248   9.103756   9.733363  10.480872
    41  H    7.519290   8.801642   8.986128  10.012307  10.313766
    42  H    7.134958   8.425355   8.654608   9.605875   9.979991
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.866239   0.000000
    23  H    4.288700   2.150217   0.000000
    24  C    3.392943   1.390299   3.392891   0.000000
    25  H    2.465102   3.390844   4.947462   2.151572   0.000000
    26  H    4.950794   1.084607   2.472101   2.150801   4.290334
    27  H    4.287524   2.150314   4.289612   1.084603   2.480500
    28  C    3.986193   6.934549   6.061214   7.034398   6.443181
    29  C    4.015299   6.500817   5.437716   6.754711   6.433592
    30  C    5.341262   7.559385   6.280372   7.925887   7.712140
    31  C    6.374167   8.807799   7.495172   9.146094   8.808392
    32  C    6.380774   9.144258   7.962868   9.371626   8.840318
    33  C    5.298130   8.275542   7.305205   8.386933   7.729327
    34  H    3.229909   6.387581   5.777025   6.353343   5.625011
    35  H    5.743668   7.543206   6.173441   8.008169   7.981613
    36  H    7.379457   9.652630   8.236469  10.054679   9.789047
    37  H    5.657626   8.773950   7.930479   8.794611   7.995627
    38  S    2.948807   4.931931   4.056012   5.205793   5.121548
    39  C    7.774484  10.595573   9.379481  10.815308  10.219333
    40  H    8.485107  11.033638   9.643256  11.374017  10.947390
    41  H    8.210830  11.219670  10.098954  11.358641  10.623943
    42  H    7.920239  10.817465   9.674336  10.988343  10.322169
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.480430   0.000000
    28  C    7.903594   8.059624   0.000000
    29  C    7.410262   7.805826   1.393974   0.000000
    30  C    8.394303   8.978507   2.410219   1.392737   0.000000
    31  C    9.655893  10.202595   2.775689   2.407215   1.389121
    32  C   10.048621  10.416033   2.425856   2.804121   2.425363
    33  C    9.228743   9.406387   1.387838   2.407205   2.776018
    34  H    7.395084   7.341943   1.084815   2.153420   3.394799
    35  H    8.299321   9.045030   3.395253   2.152842   1.084566
    36  H   10.455055  11.111791   3.861260   3.386567   2.140216
    37  H    9.745148   9.777771   2.140323   3.387483   3.861539
    38  S    5.833068   6.244754   2.765176   1.783006   2.752702
    39  C   11.494666  11.854350   3.807806   4.307870   3.801678
    40  H   11.874697  12.434687   4.507942   4.802074   4.077415
    41  H   12.148720  12.377496   4.364020   4.807996   4.225471
    42  H   11.730066  12.009792   4.030795   4.816533   4.569894
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.395333   0.000000
    33  C    2.397154   1.397667   0.000000
    34  H    3.860496   3.405897   2.147000   0.000000
    35  H    2.147155   3.403989   3.860337   4.294112   0.000000
    36  H    1.085617   2.149924   3.384577   4.946072   2.460578
    37  H    3.383668   2.151222   1.085546   2.462604   4.945820
    38  S    4.047797   4.586874   4.055387   2.906029   2.887083
    39  C    2.517915   1.503799   2.528646   4.674655   4.664062
    40  H    2.733399   2.151934   3.336202   5.432110   4.783197
    41  H    2.940795   2.149569   3.142969   5.222104   5.016989
    42  H    3.412316   2.156516   2.651461   4.711950   5.516734
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.285842   0.000000
    38  S    4.892877   4.905473   0.000000
    39  C    2.718315   2.733787   6.090626   0.000000
    40  H    2.583897   3.635537   6.556148   1.093169   0.000000
    41  H    2.973185   3.317494   6.555557   1.095017   1.763616
    42  H    3.754533   2.416423   6.573887   1.091977   1.773387
                   41         42
    41  H    0.000000
    42  H    1.767800   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.683309   -2.719115    2.159951
      2          6           0       -2.043589   -2.755299    2.448335
      3          6           0       -2.958293   -2.200846    1.561707
      4          6           0       -2.533699   -1.592523    0.381972
      5          6           0       -1.166894   -1.546001    0.141870
      6          6           0       -0.232149   -2.109124    0.993960
      7          1           0        0.034726   -3.161262    2.841550
      8          1           0       -2.391176   -3.224071    3.362285
      9          1           0       -4.022353   -2.232556    1.765994
     10          1           0        0.826844   -2.074407    0.767783
     11         53           0       -0.485408   -0.514953   -1.598204
     12          6           0       -3.539166   -1.010402   -0.606213
     13          8           0       -3.034831   -0.642310   -1.707950
     14          8           0       -4.728052   -0.962196   -0.274543
     15          6           0        1.583182   -0.353015   -1.201579
     16          6           0        2.154829    0.118871   -0.078621
     17          6           0        3.649245    0.065959   -0.000955
     18          6           0        4.404229    1.203751    0.301620
     19          6           0        4.310818   -1.140699   -0.244020
     20          6           0        5.791578    1.137953    0.334980
     21          1           0        3.904344    2.146662    0.493924
     22          6           0        5.699327   -1.206553   -0.200182
     23          1           0        3.730411   -2.031611   -0.457248
     24          6           0        6.442903   -0.067366    0.086662
     25          1           0        6.365966    2.031096    0.555488
     26          1           0        6.198531   -2.151608   -0.384679
     27          1           0        7.525760   -0.118156    0.121355
     28          6           0       -0.033285    2.677503    0.172960
     29          6           0       -0.033725    1.592471    1.048099
     30          6           0       -1.221117    1.199421    1.660739
     31          6           0       -2.403114    1.869114    1.370819
     32          6           0       -2.427960    2.931156    0.466162
     33          6           0       -1.223760    3.326599   -0.122904
     34          1           0        0.890524    2.996670   -0.297711
     35          1           0       -1.230779    0.352467    2.338130
     36          1           0       -3.326204    1.541887    1.839211
     37          1           0       -1.217907    4.154799   -0.824661
     38         16           0        1.487709    0.755873    1.453631
     39          6           0       -3.718475    3.635764    0.150709
     40          1           0       -4.532015    2.918314    0.014933
     41          1           0       -4.003832    4.303381    0.970418
     42          1           0       -3.631962    4.237254   -0.756560
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2614420           0.1165788           0.1053788
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3401.9483903722 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3401.9110620510 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3401.9055719026 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.11D-06  NBF=   716
 NBsUse=   712 1.00D-06 EigRej=  9.83D-07 NBFU=   712
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999638    0.025027    0.007191    0.006835 Ang=   3.09 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37361523.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.22D-15 for   3505.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.49D-15 for   3502   1010.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   3516.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.33D-14 for   1793   1724.
 Error on total polarization charges =  0.06570
 SCF Done:  E(RwB97XD) =  -8316.24669741     A.U. after   19 cycles
            NFock= 19  Conv=0.71D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.45
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000108175   -0.000376606   -0.000205168
      2        6           0.000142013   -0.000130604    0.000334824
      3        6          -0.000823746   -0.000268375   -0.000328850
      4        6          -0.000341114   -0.001576773    0.001614598
      5        6          -0.004357968    0.002551435   -0.002842716
      6        6           0.000208738   -0.001275780    0.000424611
      7        1           0.000000565   -0.000071614    0.000154056
      8        1          -0.000084774   -0.000047603    0.000085441
      9        1          -0.000038815   -0.000051154    0.000212367
     10        1          -0.000792429    0.000113607   -0.000210196
     11       53           0.005148951    0.000214405    0.005947646
     12        6           0.002397118    0.000507007   -0.003060008
     13        8          -0.005520777   -0.001480208    0.001980838
     14        8          -0.002553961   -0.000099127    0.001249172
     15        6           0.013769436   -0.000678348   -0.009422294
     16        6          -0.008729225   -0.003532918   -0.009597364
     17        6          -0.001372675    0.001497274    0.000462402
     18        6           0.001026711   -0.001233861   -0.000493478
     19        6           0.001174511    0.000585115    0.000725998
     20        6           0.000265556    0.000146772    0.000067519
     21        1          -0.000254674   -0.000023171    0.000192000
     22        6          -0.000244551   -0.000092434   -0.000010863
     23        1          -0.000285424    0.000413777   -0.000176504
     24        6           0.000994774    0.000331636    0.000015437
     25        1           0.000306605    0.000192924   -0.000000305
     26        1           0.000271206   -0.000134910   -0.000060952
     27        1           0.000180979    0.000064130    0.000013993
     28        6          -0.001169278   -0.000665431   -0.000174402
     29        6           0.003140727    0.000186998   -0.000701351
     30        6           0.000124094    0.001109840   -0.000061564
     31        6           0.000093370    0.000218030    0.000164917
     32        6           0.000242161   -0.000253542   -0.000227858
     33        6          -0.000342875    0.000217600    0.000071652
     34        1           0.000027767   -0.000210189   -0.000043886
     35        1           0.000197748    0.000401559    0.000134556
     36        1          -0.000175118    0.000094839    0.000032189
     37        1          -0.000133637    0.000140178   -0.000050095
     38       16          -0.002041441    0.002915885    0.013732654
     39        6          -0.000051642    0.000107711    0.000199031
     40        1          -0.000109681    0.000086739   -0.000066023
     41        1          -0.000150242    0.000092382   -0.000021543
     42        1          -0.000030810    0.000012805   -0.000060481
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013769436 RMS     0.002599131

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.021253868 RMS     0.003027830
 Search for a local minimum.
 Step number   3 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2    3
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00706  -0.00001   0.00331   0.00539   0.00994
     Eigenvalues ---    0.01588   0.01681   0.01693   0.01731   0.01758
     Eigenvalues ---    0.01760   0.01819   0.01832   0.01856   0.02101
     Eigenvalues ---    0.02180   0.02306   0.02329   0.02368   0.02420
     Eigenvalues ---    0.02458   0.02529   0.02548   0.02586   0.02625
     Eigenvalues ---    0.02709   0.02783   0.02868   0.02872   0.02912
     Eigenvalues ---    0.02932   0.02958   0.03438   0.04036   0.05558
     Eigenvalues ---    0.05751   0.07706   0.09338   0.10535   0.10696
     Eigenvalues ---    0.11141   0.11156   0.11170   0.11389   0.11580
     Eigenvalues ---    0.11789   0.12054   0.12208   0.12223   0.12229
     Eigenvalues ---    0.12470   0.12562   0.12580   0.12630   0.12897
     Eigenvalues ---    0.14500   0.14575   0.14693   0.15843   0.17172
     Eigenvalues ---    0.18239   0.18662   0.18716   0.19025   0.19244
     Eigenvalues ---    0.19300   0.19485   0.19545   0.19968   0.20100
     Eigenvalues ---    0.20533   0.21575   0.21956   0.24639   0.25086
     Eigenvalues ---    0.26294   0.27273   0.28358   0.28645   0.29214
     Eigenvalues ---    0.32552   0.32990   0.33630   0.34186   0.34667
     Eigenvalues ---    0.35510   0.35831   0.36029   0.36079   0.36105
     Eigenvalues ---    0.36156   0.36164   0.36245   0.36268   0.36291
     Eigenvalues ---    0.36347   0.36460   0.36513   0.37325   0.40044
     Eigenvalues ---    0.42269   0.42294   0.42513   0.42572   0.42619
     Eigenvalues ---    0.47056   0.47369   0.47623   0.47785   0.47986
     Eigenvalues ---    0.48194   0.48704   0.51579   0.51637   0.51714
     Eigenvalues ---    0.55284   0.57119   0.78902   1.01333   1.75356
 RFO step:  Lambda=-1.69840325D-02 EMin=-7.06416852D-03
 Quartic linear search produced a step of  0.78832.
 Maximum step size (   0.084) exceeded in Quadratic search.
    -- Step size scaled by   0.136
 Iteration  1 RMS(Cart)=  0.08061157 RMS(Int)=  0.00114880
 Iteration  2 RMS(Cart)=  0.00438666 RMS(Int)=  0.00004444
 Iteration  3 RMS(Cart)=  0.00000673 RMS(Int)=  0.00004441
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004441
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62858  -0.00180   0.00026  -0.00050  -0.00024   2.62834
    R2        2.62881  -0.00042  -0.00003  -0.00032  -0.00035   2.62846
    R3        2.04898   0.00013   0.00017   0.00011   0.00028   2.04925
    R4        2.62544  -0.00081   0.00086  -0.00015   0.00071   2.62614
    R5        2.04917   0.00012   0.00023   0.00012   0.00035   2.04952
    R6        2.63351   0.00131   0.00001   0.00126   0.00128   2.63479
    R7        2.04838   0.00008   0.00020  -0.00005   0.00015   2.04853
    R8        2.62391   0.00908   0.00039   0.00289   0.00329   2.62720
    R9        2.88228   0.00331   0.00304   0.00532   0.00837   2.89064
   R10        2.61637   0.00152   0.00022   0.00218   0.00240   2.61877
   R11        4.03329   0.00420   0.00299  -0.00127   0.00172   4.03501
   R12        2.04739  -0.00072   0.00090   0.00003   0.00093   2.04832
   R13        3.99202   0.00581   0.00149   0.04122   0.04271   4.03473
   R14        2.39308  -0.00429  -0.00481  -0.00727  -0.01208   2.38099
   R15        2.33423   0.00280   0.00375   0.00460   0.00835   2.34258
   R16        2.54271   0.00123   0.00407   0.00149   0.00556   2.54827
   R17        2.82961   0.00207   0.00307   0.00460   0.00767   2.83729
   R18        3.37971   0.01282   0.01840   0.02082   0.03922   3.41894
   R19        2.64300   0.00043   0.00118   0.00045   0.00163   2.64463
   R20        2.64074   0.00011   0.00044   0.00033   0.00077   2.64152
   R21        2.62541   0.00085   0.00006   0.00061   0.00067   2.62608
   R22        2.04924   0.00015   0.00006   0.00019   0.00024   2.04948
   R23        2.62816   0.00091   0.00091   0.00036   0.00127   2.62943
   R24        2.04934  -0.00016  -0.00006  -0.00024  -0.00031   2.04903
   R25        2.63119  -0.00022   0.00057  -0.00018   0.00039   2.63158
   R26        2.04950   0.00032   0.00018   0.00034   0.00052   2.05002
   R27        2.62728   0.00045  -0.00053   0.00051  -0.00002   2.62726
   R28        2.04961   0.00025   0.00021   0.00030   0.00050   2.05011
   R29        2.04960   0.00018   0.00011   0.00014   0.00025   2.04985
   R30        2.63423   0.00011   0.00104  -0.00025   0.00079   2.63501
   R31        2.62263   0.00051  -0.00020   0.00057   0.00037   2.62300
   R32        2.05000  -0.00003   0.00024  -0.00001   0.00023   2.05023
   R33        2.63189  -0.00023  -0.00041   0.00061   0.00020   2.63209
   R34        3.36939  -0.00055   0.00028  -0.00224  -0.00197   3.36743
   R35        2.62506   0.00040   0.00106  -0.00036   0.00070   2.62575
   R36        2.04953  -0.00024   0.00022  -0.00027  -0.00006   2.04947
   R37        2.63680  -0.00021  -0.00099   0.00045  -0.00054   2.63626
   R38        2.05152   0.00013   0.00012   0.00018   0.00030   2.05182
   R39        2.64121  -0.00043   0.00047  -0.00050  -0.00003   2.64117
   R40        2.84177   0.00044   0.00053   0.00028   0.00081   2.84258
   R41        2.05139   0.00015   0.00023   0.00010   0.00033   2.05172
   R42        2.06579   0.00004   0.00011   0.00003   0.00014   2.06592
   R43        2.06928   0.00007   0.00008   0.00006   0.00014   2.06942
   R44        2.06354   0.00006   0.00012   0.00006   0.00018   2.06371
    A1        2.09710   0.00018  -0.00146  -0.00102  -0.00248   2.09462
    A2        2.10212  -0.00021  -0.00004   0.00073   0.00069   2.10281
    A3        2.08396   0.00003   0.00150   0.00029   0.00179   2.08575
    A4        2.09573  -0.00027   0.00041  -0.00113  -0.00072   2.09501
    A5        2.09376   0.00019  -0.00038   0.00099   0.00061   2.09437
    A6        2.09366   0.00009  -0.00004   0.00015   0.00011   2.09377
    A7        2.11046   0.00255   0.00049   0.00328   0.00377   2.11423
    A8        2.11105  -0.00148  -0.00051  -0.00057  -0.00108   2.10997
    A9        2.06167  -0.00107   0.00002  -0.00271  -0.00269   2.05898
   A10        2.04983  -0.00150  -0.00069  -0.00165  -0.00234   2.04749
   A11        2.11089  -0.01133  -0.00008  -0.00667  -0.00675   2.10414
   A12        2.12245   0.01283   0.00078   0.00831   0.00908   2.13153
   A13        2.14663  -0.00435  -0.00035  -0.00284  -0.00321   2.14342
   A14        2.06175   0.01478   0.01614   0.01357   0.02969   2.09145
   A15        2.07449  -0.01042  -0.01562  -0.01067  -0.02632   2.04817
   A16        2.06603   0.00337   0.00144   0.00350   0.00494   2.07097
   A17        2.10137  -0.00127   0.00188  -0.00014   0.00174   2.10311
   A18        2.11577  -0.00210  -0.00333  -0.00335  -0.00668   2.10909
   A19        1.76871   0.02125   0.05182   0.01273   0.06455   1.83326
   A20        1.99551   0.00683   0.00152   0.00406   0.00558   2.00109
   A21        2.06624  -0.00398  -0.00480  -0.00764  -0.01244   2.05380
   A22        2.22129  -0.00288   0.00325   0.00360   0.00685   2.22813
   A23        2.21379  -0.00718  -0.04129  -0.04733  -0.08862   2.12517
   A24        2.04306  -0.00326  -0.00535  -0.01441  -0.01981   2.02325
   A25        2.32054   0.01080   0.00805   0.03297   0.04099   2.36153
   A26        1.91817  -0.00742  -0.00217  -0.01831  -0.02054   1.89763
   A27        2.11907   0.00023   0.00302   0.00057   0.00359   2.12266
   A28        2.08746   0.00163   0.00099   0.00275   0.00374   2.09120
   A29        2.07662  -0.00186  -0.00401  -0.00333  -0.00734   2.06929
   A30        2.10101   0.00140   0.00236   0.00239   0.00475   2.10576
   A31        2.09081  -0.00091  -0.00181  -0.00106  -0.00287   2.08794
   A32        2.09122  -0.00049  -0.00054  -0.00133  -0.00187   2.08935
   A33        2.10373   0.00091   0.00258   0.00174   0.00432   2.10805
   A34        2.08311  -0.00090  -0.00178  -0.00189  -0.00367   2.07944
   A35        2.09628  -0.00001  -0.00079   0.00016  -0.00064   2.09564
   A36        2.09883  -0.00003   0.00018   0.00005   0.00023   2.09906
   A37        2.08834   0.00018   0.00012   0.00002   0.00014   2.08847
   A38        2.09602  -0.00015  -0.00030  -0.00007  -0.00037   2.09565
   A39        2.09632   0.00036   0.00001   0.00068   0.00069   2.09701
   A40        2.08911  -0.00000   0.00011  -0.00014  -0.00003   2.08908
   A41        2.09773  -0.00036  -0.00013  -0.00054  -0.00066   2.09707
   A42        2.08969  -0.00078  -0.00114  -0.00152  -0.00267   2.08702
   A43        2.09655   0.00031   0.00051   0.00067   0.00118   2.09773
   A44        2.09694   0.00047   0.00063   0.00085   0.00148   2.09842
   A45        2.09164   0.00078   0.00189   0.00109   0.00298   2.09462
   A46        2.09632  -0.00054  -0.00101  -0.00092  -0.00194   2.09438
   A47        2.09483  -0.00024  -0.00090  -0.00017  -0.00106   2.09377
   A48        2.08989  -0.00122  -0.00294  -0.00195  -0.00489   2.08500
   A49        2.10335   0.00084   0.00222   0.00239   0.00460   2.10795
   A50        2.08866   0.00036   0.00050  -0.00032   0.00018   2.08883
   A51        2.09160   0.00070   0.00151   0.00153   0.00303   2.09464
   A52        2.09754  -0.00049  -0.00080  -0.00137  -0.00218   2.09536
   A53        2.09353  -0.00020  -0.00073  -0.00005  -0.00078   2.09275
   A54        2.11462   0.00012   0.00072  -0.00043   0.00028   2.11490
   A55        2.08076   0.00009  -0.00098   0.00087  -0.00011   2.08065
   A56        2.08749  -0.00021   0.00018  -0.00038  -0.00020   2.08729
   A57        2.06379  -0.00035  -0.00136  -0.00028  -0.00164   2.06214
   A58        2.10356   0.00031   0.00069   0.00035   0.00104   2.10460
   A59        2.11578   0.00004   0.00068  -0.00009   0.00060   2.11638
   A60        2.11400  -0.00003   0.00021   0.00002   0.00023   2.11422
   A61        2.08290   0.00016  -0.00010   0.00025   0.00015   2.08305
   A62        2.08629  -0.00012  -0.00011  -0.00027  -0.00038   2.08591
   A63        1.86560  -0.00146  -0.00315   0.00243  -0.00072   1.86488
   A64        1.93606   0.00016  -0.00001   0.00039   0.00038   1.93644
   A65        1.93080   0.00023   0.00094   0.00029   0.00123   1.93203
   A66        1.94377  -0.00006   0.00019  -0.00032  -0.00013   1.94364
   A67        1.87463  -0.00014  -0.00010  -0.00013  -0.00024   1.87439
   A68        1.89365  -0.00012  -0.00069  -0.00019  -0.00088   1.89277
   A69        1.88260  -0.00009  -0.00037  -0.00005  -0.00042   1.88217
    D1        0.01803   0.00029   0.00197  -0.00166   0.00032   0.01835
    D2       -3.13240   0.00006   0.00070  -0.00071   0.00002  -3.13239
    D3       -3.12785   0.00022   0.00107  -0.00095   0.00010  -3.12774
    D4        0.00490  -0.00001  -0.00019   0.00000  -0.00020   0.00470
    D5        0.00087   0.00008   0.00106  -0.00092   0.00011   0.00098
    D6        3.13636   0.00003  -0.00152   0.00144  -0.00016   3.13620
    D7       -3.13648   0.00015   0.00195  -0.00163   0.00033  -3.13616
    D8       -0.00099   0.00010  -0.00063   0.00073   0.00006  -0.00093
    D9       -0.00980  -0.00010  -0.00127   0.00149   0.00024  -0.00956
   D10        3.12759  -0.00032  -0.00172   0.00143  -0.00030   3.12728
   D11        3.14063   0.00013  -0.00001   0.00053   0.00055   3.14118
   D12       -0.00517  -0.00008  -0.00045   0.00047   0.00000  -0.00516
   D13       -0.01682  -0.00038  -0.00241   0.00124  -0.00121  -0.01804
   D14        3.11832  -0.00056  -0.00048  -0.00216  -0.00269   3.11563
   D15        3.12886  -0.00017  -0.00198   0.00130  -0.00069   3.12817
   D16       -0.01918  -0.00035  -0.00004  -0.00210  -0.00217  -0.02135
   D17        0.03698   0.00061   0.00564  -0.00410   0.00156   0.03854
   D18       -3.07747   0.00003  -0.00023  -0.00650  -0.00691  -3.08438
   D19       -3.09811   0.00089   0.00370  -0.00061   0.00312  -3.09499
   D20        0.07062   0.00030  -0.00218  -0.00301  -0.00535   0.06527
   D21       -2.99275   0.00153   0.01551  -0.00120   0.01432  -2.97842
   D22        0.13186   0.00025   0.01410  -0.00062   0.01349   0.14535
   D23        0.14213   0.00128   0.01752  -0.00478   0.01272   0.15485
   D24       -3.01645   0.00001   0.01611  -0.00420   0.01190  -3.00455
   D25       -0.02924  -0.00052  -0.00502   0.00389  -0.00111  -0.03036
   D26        3.11850  -0.00048  -0.00242   0.00149  -0.00088   3.11762
   D27        3.08502   0.00044   0.00151   0.00666   0.00798   3.09300
   D28       -0.05042   0.00049   0.00411   0.00427   0.00822  -0.04220
   D29        2.90864   0.00070  -0.03857   0.03721  -0.00135   2.90729
   D30       -0.20696   0.00006  -0.04448   0.03481  -0.00968  -0.21664
   D31       -0.89107  -0.00713   0.13038  -0.07525   0.05513  -0.83593
   D32        3.08499  -0.00059   0.01316   0.00261   0.01591   3.10091
   D33        0.00742  -0.00302   0.00263  -0.00221   0.00028   0.00771
   D34        2.21772  -0.00122  -0.00086  -0.00570  -0.00636   2.21136
   D35       -0.91596  -0.00118  -0.00044  -0.00488  -0.00512  -0.92107
   D36       -0.97369   0.00130   0.00782  -0.00009   0.00753  -0.96616
   D37        2.17582   0.00134   0.00824   0.00072   0.00877   2.18459
   D38       -0.57997  -0.00161  -0.10222   0.03902  -0.06303  -0.64300
   D39        2.62226  -0.00397  -0.11205   0.03450  -0.07771   2.54455
   D40       -3.11318   0.00009   0.00240  -0.00051   0.00189  -3.11129
   D41        0.00938   0.00012   0.00319  -0.00012   0.00307   0.01245
   D42        0.02055   0.00006   0.00200  -0.00129   0.00071   0.02126
   D43       -3.14009   0.00010   0.00280  -0.00090   0.00189  -3.13819
   D44        3.12179  -0.00009  -0.00237   0.00031  -0.00206   3.11973
   D45       -0.03153   0.00010  -0.00221   0.00151  -0.00070  -0.03223
   D46       -0.01208  -0.00007  -0.00199   0.00108  -0.00090  -0.01299
   D47        3.11779   0.00013  -0.00183   0.00228   0.00045   3.11824
   D48       -0.01667  -0.00003  -0.00094   0.00077  -0.00017  -0.01684
   D49        3.12473  -0.00005  -0.00052   0.00035  -0.00017   3.12457
   D50       -3.13922  -0.00006  -0.00172   0.00038  -0.00134  -3.14056
   D51        0.00218  -0.00008  -0.00129  -0.00004  -0.00134   0.00085
   D52       -0.00032   0.00003   0.00090  -0.00035   0.00055   0.00023
   D53        3.13469   0.00008   0.00011   0.00046   0.00057   3.13526
   D54       -3.13011  -0.00016   0.00075  -0.00155  -0.00080  -3.13090
   D55        0.00491  -0.00010  -0.00004  -0.00074  -0.00078   0.00412
   D56        0.00402  -0.00004  -0.00023  -0.00008  -0.00031   0.00371
   D57       -3.13273  -0.00003   0.00062  -0.00050   0.00012  -3.13261
   D58       -3.13738  -0.00002  -0.00066   0.00034  -0.00032  -3.13770
   D59        0.00905  -0.00001   0.00020  -0.00008   0.00012   0.00917
   D60        0.00445   0.00003   0.00024  -0.00015   0.00009   0.00454
   D61        3.14120   0.00001  -0.00062   0.00028  -0.00034   3.14085
   D62       -3.13053  -0.00002   0.00103  -0.00096   0.00008  -3.13045
   D63        0.00622  -0.00004   0.00017  -0.00054  -0.00036   0.00586
   D64       -0.04371  -0.00006   0.00078  -0.00056   0.00022  -0.04349
   D65       -3.13070   0.00023   0.00558  -0.00300   0.00258  -3.12812
   D66        3.12795  -0.00001   0.00148  -0.00042   0.00106   3.12901
   D67        0.04096   0.00028   0.00628  -0.00286   0.00342   0.04438
   D68        0.02568   0.00007   0.00321  -0.00203   0.00119   0.02687
   D69       -3.11497   0.00003   0.00109  -0.00062   0.00048  -3.11450
   D70        3.13724   0.00002   0.00251  -0.00218   0.00033   3.13757
   D71       -0.00342  -0.00002   0.00039  -0.00077  -0.00038  -0.00380
   D72        0.02801  -0.00001  -0.00493   0.00297  -0.00195   0.02606
   D73        3.13503   0.00028  -0.00581   0.00658   0.00077   3.13581
   D74        3.11547  -0.00029  -0.00964   0.00548  -0.00415   3.11132
   D75       -0.06069   0.00000  -0.01052   0.00909  -0.00142  -0.06212
   D76       -1.05266   0.00270   0.09517  -0.03222   0.06294  -0.98972
   D77        2.14349   0.00304   0.10007  -0.03461   0.06547   2.20896
   D78        0.00616   0.00007   0.00520  -0.00287   0.00235   0.00851
   D79        3.12079   0.00010   0.00137  -0.00039   0.00099   3.12178
   D80       -3.10094  -0.00021   0.00608  -0.00644  -0.00035  -3.10129
   D81        0.01369  -0.00018   0.00225  -0.00396  -0.00170   0.01199
   D82       -0.02405  -0.00008  -0.00133   0.00028  -0.00105  -0.02510
   D83        3.12908  -0.00000  -0.00281   0.00185  -0.00096   3.12813
   D84       -3.13857  -0.00012   0.00253  -0.00223   0.00030  -3.13826
   D85        0.01456  -0.00004   0.00105  -0.00066   0.00040   0.01496
   D86        0.00805   0.00002  -0.00288   0.00220  -0.00068   0.00737
   D87       -3.13448   0.00006  -0.00075   0.00079   0.00003  -3.13445
   D88        3.13802  -0.00006  -0.00140   0.00062  -0.00077   3.13725
   D89       -0.00451  -0.00002   0.00073  -0.00079  -0.00006  -0.00457
   D90       -0.75276  -0.00010   0.00166  -0.00150   0.00016  -0.75260
   D91        1.32577  -0.00002   0.00213  -0.00123   0.00090   1.32667
   D92       -2.86387  -0.00002   0.00241  -0.00131   0.00111  -2.86276
   D93        2.40072  -0.00001   0.00016   0.00012   0.00027   2.40099
   D94       -1.80394   0.00007   0.00063   0.00039   0.00101  -1.80293
   D95        0.28961   0.00007   0.00091   0.00031   0.00122   0.29083
         Item               Value     Threshold  Converged?
 Maximum Force            0.021254     0.000450     NO 
 RMS     Force            0.003028     0.000300     NO 
 Maximum Displacement     0.305877     0.001800     NO 
 RMS     Displacement     0.080657     0.001200     NO 
 Predicted change in Energy=-3.846526D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.639500   -2.951595    2.044039
      2          6           0       -1.992312   -3.003950    2.362844
      3          6           0       -2.929334   -2.423140    1.516735
      4          6           0       -2.538948   -1.771730    0.347437
      5          6           0       -1.176794   -1.709018    0.076505
      6          6           0       -0.221649   -2.298775    0.889099
      7          1           0        0.096756   -3.413511    2.692515
      8          1           0       -2.317121   -3.505647    3.267868
      9          1           0       -3.988161   -2.467214    1.744934
     10          1           0        0.831043   -2.248888    0.635632
     11         53           0       -0.482698   -0.640341   -1.636794
     12          6           0       -3.583849   -1.166476   -0.591562
     13          8           0       -3.129517   -0.770316   -1.697978
     14          8           0       -4.760104   -1.136736   -0.201373
     15          6           0        1.622625   -0.435515   -1.346514
     16          6           0        2.139752   -0.010173   -0.176008
     17          6           0        3.638506    0.033682   -0.097905
     18          6           0        4.319513    1.194104    0.287051
     19          6           0        4.385076   -1.101837   -0.425258
     20          6           0        5.708530    1.223103    0.317951
     21          1           0        3.757355    2.084167    0.547807
     22          6           0        5.775680   -1.075811   -0.384868
     23          1           0        3.866560   -2.012526   -0.703639
     24          6           0        6.441903    0.087316   -0.015835
     25          1           0        6.220206    2.136041    0.603567
     26          1           0        6.337471   -1.969065   -0.636735
     27          1           0        7.525935    0.108866    0.016758
     28          6           0       -0.057555    2.491614    0.258432
     29          6           0       -0.052761    1.371762    1.089233
     30          6           0       -1.232582    0.979463    1.717037
     31          6           0       -2.408573    1.683529    1.488969
     32          6           0       -2.437866    2.780932    0.628153
     33          6           0       -1.242123    3.175152    0.021348
     34          1           0        0.859065    2.811827   -0.225675
     35          1           0       -1.241026    0.106822    2.360965
     36          1           0       -3.324646    1.355221    1.970564
     37          1           0       -1.238298    4.030473   -0.647385
     38         16           0        1.459830    0.491151    1.423888
     39          6           0       -3.722078    3.523019    0.377523
     40          1           0       -4.554169    2.827972    0.237135
     41          1           0       -3.971244    4.164140    1.229639
     42          1           0       -3.648543    4.157464   -0.508304
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390855   0.000000
     3  C    2.408454   1.389694   0.000000
     4  C    2.806856   2.424674   1.394272   0.000000
     5  C    2.388278   2.751229   2.378157   1.390253   0.000000
     6  C    1.390920   2.409241   2.782257   2.437427   1.385794
     7  H    1.084418   2.154213   3.394188   3.891243   3.372052
     8  H    2.149219   1.084560   2.147811   3.403615   3.835756
     9  H    3.396707   2.157154   1.084036   2.130003   3.355936
    10  H    2.154043   3.394807   3.866153   3.415784   2.153019
    11  I    4.349139   4.884945   4.371401   3.073333   2.135236
    12  C    4.336154   3.825940   2.540179   1.529663   2.556283
    13  O    4.996083   4.772067   3.620259   2.352726   2.800550
    14  O    5.031397   4.209794   2.821072   2.374435   3.639345
    15  C    4.789960   5.781346   5.733164   4.687604   3.388737
    16  C    4.615714   5.699335   5.863738   5.026661   3.734878
    17  C    5.639250   6.854824   7.195801   6.451262   5.123918
    18  C    6.698182   7.859498   8.194044   7.472504   6.219473
    19  C    5.896219   7.215444   7.682302   6.999138   5.617369
    20  C    7.791340   9.019564   9.452241   8.774440   7.487544
    21  H    6.850543   7.889358   8.121973   7.385901   6.241490
    22  C    7.111448   8.462230   9.011584   8.375775   6.996478
    23  H    5.360612   6.686750   7.161204   6.495635   5.112353
    24  C    7.976486   9.292471   9.821977   9.178437   7.828147
    25  H    8.661095   9.846828  10.263240   9.594742   8.353316
    26  H    7.538570   8.913683   9.524562   8.932992   7.552516
    27  H    8.952688  10.285464  10.861567  10.244407   8.890768
    28  C    5.758088   6.194599   5.829687   4.933694   4.350989
    29  C    4.466244   4.952858   4.781078   4.075897   3.432240
    30  C    3.988971   4.106316   3.807465   3.339380   3.149982
    31  C    4.992203   4.786375   4.139648   3.641278   3.875785
    32  C    6.172577   6.055784   5.302214   4.562428   4.696197
    33  C    6.480081   6.650314   6.035207   5.124424   4.884918
    34  H    6.372937   6.975245   6.692745   5.734453   4.967301
    35  H    3.133080   3.200209   3.156551   3.044316   2.918931
    36  H    5.075832   4.575081   3.825996   3.609666   4.194078
    37  H    7.506770   7.688506   7.013711   6.028841   5.785288
    38  S    4.079739   5.001465   5.269390   4.719068   3.688898
    39  C    7.362077   7.038104   6.105985   5.425409   5.826087
    40  H    7.210612   6.715137   5.643726   5.023001   5.658334
    41  H    7.899206   7.522090   6.675347   6.169628   6.605502
    42  H    8.130652   7.891289   6.922600   6.092523   6.392742
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.143904   0.000000
     8  H    3.392062   2.483209   0.000000
     9  H    3.866192   4.298830   2.487981   0.000000
    10  H    1.083925   2.475134   4.291742   4.950045   0.000000
    11  I    3.032934   5.173892   5.969154   5.202098   3.078517
    12  C    3.844327   5.420441   4.687379   2.704552   4.708386
    13  O    4.181489   6.055720   5.727272   3.933239   4.828866
    14  O    4.810098   6.094865   4.859582   2.480761   5.761804
    15  C    3.445438   5.245044   6.799987   6.720548   2.800683
    16  C    3.456641   4.897444   6.628902   6.875928   2.717228
    17  C    4.616852   5.675700   7.702258   8.235083   3.691890
    18  C    5.760626   6.696868   8.661285   9.195006   4.913770
    19  C    4.937824   5.783946   8.021031   8.757003   3.882314
    20  C    6.920755   7.656941   9.771088  10.472848   5.995459
    21  H    5.929513   6.944365   8.691606   9.063179   5.229377
    22  C    6.251926   6.869155   9.205434  10.089829   5.183335
    23  H    4.396840   5.263842   7.499346   8.240079   3.326241
    24  C    7.135493   7.736396  10.020609  10.881736   6.112611
    25  H    7.826022   8.523958  10.574172  11.256263   6.947785
    26  H    6.742323   7.219199   9.618158  10.608448   5.658442
    27  H    8.159827   8.646358  10.978169  11.924647   7.124857
    28  C    4.834511   6.388980   7.080218   6.499949   4.837794
    29  C    3.679866   5.048931   5.801974   5.536701   3.754460
    30  C    3.529066   4.692218   4.868009   4.412887   3.981236
    31  C    4.582709   5.805602   5.486382   4.448515   5.165966
    32  C    5.548255   7.004071   6.819365   5.585127   5.998743
    33  C    5.635444   7.234514   7.505237   6.507516   5.839142
    34  H    5.341247   6.917498   7.886919   7.432845   5.133564
    35  H    2.998735   3.780520   3.876905   3.814697   3.580449
    36  H    4.914249   5.913375   5.130901   3.886151   5.660512
    37  H    6.591945   8.267418   8.560734   7.450160   6.734886
    38  S    3.301069   4.325941   5.800002   6.207705   2.919681
    39  C    6.812341   8.249735   7.728528   6.150082   7.356116
    40  H    6.743836   8.161869   7.369156   5.534692   7.411736
    41  H    7.479619   8.724072   8.106549   6.651366   8.033788
    42  H    7.441731   9.032838   8.646122   7.005625   7.900420
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.314584   0.000000
    13  O    2.650714   1.259967   0.000000
    14  O    4.539057   1.239640   2.243414   0.000000
    15  C    2.135089   5.311462   4.776868   6.522445   0.000000
    16  C    3.067288   5.854002   5.537094   6.991266   1.348488
    17  C    4.450485   7.338017   7.000913   8.480403   2.417219
    18  C    5.488862   8.295025   7.955334   9.386737   3.549282
    19  C    5.037463   7.970923   7.628816   9.147987   2.987279
    20  C    6.754610   9.637718   9.281635  10.743874   4.713393
    21  H    5.493039   8.109138   7.785925   9.136881   3.807141
    22  C    6.397207   9.362250   9.006670  10.537558   4.310755
    23  H    4.655075   7.499131   7.174739   8.685540   2.817001
    24  C    7.148923  10.120235   9.755881  11.270213   5.026878
    25  H    7.593185  10.414147  10.057900  11.485914   5.617248
    26  H    7.019995   9.953832   9.601411  11.137256   5.008526
    27  H    8.211806  11.199280  10.828293  12.350946   6.083086
    28  C    3.685345   5.151588   4.889241   5.957375   3.737237
    29  C    3.415352   4.662221   4.671560   5.487924   3.464972
    30  C    3.799246   3.932319   4.280469   4.538943   4.420375
    31  C    4.345084   3.719194   4.086287   4.042381   5.364781
    32  C    4.545082   4.287541   4.301236   4.629149   5.543684
    33  C    4.228965   4.970821   4.699474   5.569396   4.807780
    34  H    3.963465   5.974969   5.559516   6.867809   3.519167
    35  H    4.137075   3.978382   4.561884   4.527243   4.715933
    36  H    5.007192   3.604252   4.244312   3.603846   6.219746
    37  H    4.833877   5.702018   5.265742   6.269139   5.349647
    38  S    3.797561   5.678773   5.692052   6.631672   2.925806
    39  C    5.646647   4.790573   4.805368   4.808943   6.870818
    40  H    5.667246   4.193313   4.326890   3.994197   7.163175
    41  H    6.593135   5.646443   5.798992   5.547016   7.686662
    42  H    5.857900   5.324983   5.095854   5.418332   7.041539
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.501428   0.000000
    18  C    2.532995   1.399479   0.000000
    19  C    2.509051   1.397831   2.404793   0.000000
    20  C    3.808036   2.423356   1.389663   2.776551   0.000000
    21  H    2.743503   2.153034   1.084540   3.389913   2.145075
    22  C    3.794624   2.425042   2.779282   1.391433   2.404884
    23  H    2.696233   2.146133   3.386607   1.084301   3.860802
    24  C    4.306235   2.805111   2.412729   2.410861   1.392574
    25  H    4.675904   3.402521   2.144776   3.861352   1.084825
    26  H    4.655144   3.403784   3.864088   2.146777   3.390713
    27  H    5.390946   3.889846   3.395872   3.395022   2.152953
    28  C    3.357951   4.453007   4.565422   5.754763   5.904269
    29  C    2.884041   4.101854   4.448802   5.301582   5.814589
    30  C    3.991947   5.283561   5.737307   6.362336   7.084902
    31  C    5.131086   6.465859   6.852101   7.587899   8.214051
    32  C    5.421396   6.707969   6.949572   7.920740   8.299809
    33  C    4.649981   5.805480   5.909902   7.082194   7.225652
    34  H    3.099405   3.931884   3.854169   5.271561   5.131947
    35  H    4.228425   5.464542   6.033481   6.393506   7.329141
    36  H    6.027580   7.383124   7.829007   8.439012   9.184054
    37  H    5.287745   6.329257   6.309312   7.616580   7.554576
    38  S    1.809223   2.696620   3.156633   3.809726   4.450876
    39  C    6.866651   8.159639   8.372527   9.368015   9.707189
    40  H    7.282468   8.662577   9.022984   9.787353  10.387739
    41  H    7.532928   8.759644   8.856988  10.014853  10.157701
    42  H    7.140307   8.383024   8.538385   9.602405   9.841137
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863803   0.000000
    23  H    4.284966   2.150300   0.000000
    24  C    3.392920   1.390288   3.393346   0.000000
    25  H    2.464028   3.389779   4.945609   2.151763   0.000000
    26  H    4.948619   1.084873   2.472198   2.150611   4.289988
    27  H    4.287893   2.151315   4.290723   1.084736   2.481676
    28  C    3.847504   6.867822   6.050746   6.935332   6.297288
    29  C    3.913776   6.491094   5.479860   6.712051   6.337989
    30  C    5.242799   7.599861   6.388499   7.918112   7.623749
    31  C    6.250198   8.837829   7.605632   9.118293   8.685882
    32  C    6.234798   9.130335   8.030983   9.301645   8.682091
    33  C    5.144142   8.214941   7.316847   8.281327   7.556791
    34  H    3.086721   6.269942   5.705073   6.215712   5.466824
    35  H    5.672852   7.627081   6.322251   8.042198   7.929449
    36  H    7.260189   9.709475   8.378933  10.046833   9.673808
    37  H    5.493009   8.679800   7.910789   8.656375   7.796348
    38  S    2.929819   4.934929   4.072728   5.201628   5.102918
    39  C    7.618478  10.580069   9.455083  10.736168  10.041106
    40  H    8.350521  11.060388   9.758286  11.335290  10.802787
    41  H    8.032585  11.183302  10.164641  11.251903  10.410130
    42  H    7.762813  10.780463   9.725415  10.891544  10.134822
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.481390   0.000000
    28  C    7.848269   7.952686   0.000000
    29  C    7.414523   7.757689   1.394390   0.000000
    30  C    8.458118   8.964403   2.407243   1.392844   0.000000
    31  C    9.713565  10.165699   2.773898   2.409739   1.389489
    32  C   10.058278  10.333977   2.426166   2.808395   2.425627
    33  C    9.184023   9.288756   1.388033   2.409808   2.774257
    34  H    7.282776   7.198051   1.084937   2.152718   3.392149
    35  H    8.410060   9.074961   3.392416   2.151592   1.084535
    36  H   10.545396  11.095309   3.859621   3.388547   2.140608
    37  H    9.663687   9.624546   2.140735   3.389703   3.859946
    38  S    5.838682   6.238893   2.768140   1.781966   2.751994
    39  C   11.505921  11.760289   3.808767   4.312578   3.802836
    40  H   11.933274  12.384306   4.509227   4.807213   4.079220
    41  H   12.139570  12.251590   4.365495   4.813689   4.228474
    42  H   11.716285  11.896882   4.032138   4.820987   4.570416
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.395046   0.000000
    33  C    2.395716   1.397649   0.000000
    34  H    3.858824   3.405838   2.146630   0.000000
    35  H    2.146986   3.403811   3.858556   4.291636   0.000000
    36  H    1.085776   2.149673   3.383562   4.944553   2.460160
    37  H    3.382558   2.151120   1.085723   2.462087   4.944210
    38  S    4.048524   4.590025   4.058513   2.909900   2.884518
    39  C    2.518795   1.504230   2.529436   4.675095   4.664768
    40  H    2.735035   2.152637   3.337176   5.433006   4.784583
    41  H    2.943234   2.150883   3.144227   5.222889   5.019544
    42  H    3.412767   2.156876   2.652607   4.712659   5.516933
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.285263   0.000000
    38  S    4.892513   4.908856   0.000000
    39  C    2.719390   2.734430   6.094200   0.000000
    40  H    2.585633   3.636397   6.560282   1.093240   0.000000
    41  H    2.976086   3.318144   6.559356   1.095090   1.763579
    42  H    3.755298   2.417592   6.578047   1.092070   1.772959
                   41         42
    41  H    0.000000
    42  H    1.767662   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.775624   -2.668129    2.216441
      2          6           0       -2.136325   -2.656618    2.504261
      3          6           0       -3.033685   -2.099794    1.600967
      4          6           0       -2.595012   -1.535734    0.403722
      5          6           0       -1.225714   -1.534224    0.163261
      6          6           0       -0.309786   -2.102654    1.034116
      7          1           0       -0.070347   -3.112206    2.910229
      8          1           0       -2.498405   -3.089980    3.430202
      9          1           0       -4.098307   -2.095206    1.805153
     10          1           0        0.749476   -2.102825    0.804208
     11         53           0       -0.457100   -0.597772   -1.595012
     12          6           0       -3.597225   -0.956840   -0.596438
     13          8           0       -3.104729   -0.645537   -1.713602
     14          8           0       -4.780356   -0.864693   -0.238085
     15          6           0        1.646816   -0.443486   -1.265866
     16          6           0        2.151332    0.037221   -0.111394
     17          6           0        3.648551    0.037315    0.000955
     18          6           0        4.359541    1.196869    0.330304
     19          6           0        4.363486   -1.140025   -0.237095
     20          6           0        5.747683    1.182747    0.393753
     21          1           0        3.822066    2.119227    0.521622
     22          6           0        5.752897   -1.156570   -0.163954
     23          1           0        3.820887   -2.049064   -0.471495
     24          6           0        6.449569    0.005163    0.148975
     25          1           0        6.283359    2.094703    0.635064
     26          1           0        6.289696   -2.081545   -0.346215
     27          1           0        7.532690   -0.006407    0.207017
     28          6           0        0.030696    2.631114    0.113241
     29          6           0       -0.021300    1.565817    1.011440
     30          6           0       -1.227682    1.251941    1.632842
     31          6           0       -2.373676    1.978086    1.332693
     32          6           0       -2.346237    3.019906    0.405324
     33          6           0       -1.124359    3.336495   -0.194849
     34          1           0        0.968390    2.890588   -0.366853
     35          1           0       -1.280289    0.421990    2.328996
     36          1           0       -3.311040    1.710362    1.810794
     37          1           0       -1.076388    4.147770   -0.914799
     38         16           0        1.452616    0.659327    1.437175
     39          6           0       -3.598562    3.786073    0.077635
     40          1           0       -4.450307    3.110921   -0.040154
     41          1           0       -3.845164    4.486937    0.882122
     42          1           0       -3.483488    4.361190   -0.843568
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2592049           0.1160379           0.1048176
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3391.8532214733 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3391.8161319314 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3391.8107887097 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.09D-06  NBF=   716
 NBsUse=   712 1.00D-06 EigRej=  9.84D-07 NBFU=   712
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999916    0.011205    0.003241    0.005662 Ang=   1.49 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37488675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for   3526.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.29D-15 for   3508     89.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   3526.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.82D-14 for   2448   2405.
 Error on total polarization charges =  0.06534
 SCF Done:  E(RwB97XD) =  -8316.24975098     A.U. after   17 cycles
            NFock= 17  Conv=0.75D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.35
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000231375   -0.000361725   -0.000186768
      2        6           0.000180020    0.000017684    0.000060151
      3        6          -0.000120231   -0.000385932   -0.000193571
      4        6          -0.000298406   -0.000194878    0.000167819
      5        6          -0.000731310    0.000577465   -0.001474794
      6        6          -0.000101453   -0.001450605    0.000303605
      7        1          -0.000004119    0.000018960    0.000029801
      8        1          -0.000065691   -0.000006060   -0.000009861
      9        1           0.000029496    0.000072082   -0.000025525
     10        1          -0.001193921   -0.000788755    0.000350090
     11       53          -0.000605466   -0.000681935    0.000300740
     12        6          -0.000255062   -0.000691300    0.000545361
     13        8          -0.002149030    0.000082388   -0.000154760
     14        8          -0.000145614    0.000280961    0.000015735
     15        6           0.004776762    0.001298331    0.001367868
     16        6           0.000121433   -0.000193409   -0.004005786
     17        6          -0.000017012    0.000471913    0.000072540
     18        6           0.000311949   -0.000281747   -0.000620998
     19        6           0.000163172    0.000205851    0.000229859
     20        6          -0.000240413    0.000042203    0.000011603
     21        1          -0.000059709   -0.000010985    0.000207683
     22        6          -0.000156464   -0.000039543    0.000020449
     23        1          -0.000167263    0.000003323   -0.000166357
     24        6           0.000356522    0.000109167   -0.000031684
     25        1           0.000068534    0.000080712   -0.000005950
     26        1           0.000040593   -0.000032276   -0.000037865
     27        1           0.000034775    0.000038855    0.000017922
     28        6          -0.000430655   -0.000491315   -0.000529402
     29        6           0.001567529    0.001108825   -0.001273553
     30        6           0.000277481    0.000335107    0.000384624
     31        6           0.000162914   -0.000211335    0.000077863
     32        6           0.000145986   -0.000000572   -0.000231912
     33        6          -0.000286159    0.000073211    0.000140291
     34        1          -0.000082135   -0.000111870   -0.000103891
     35        1           0.000016157    0.000093062    0.000107185
     36        1          -0.000059925    0.000056260    0.000064552
     37        1          -0.000012085    0.000010315   -0.000002890
     38       16          -0.000822748    0.000836053    0.004515022
     39        6           0.000004884    0.000057837    0.000098185
     40        1          -0.000040097    0.000066143   -0.000010728
     41        1          -0.000033469    0.000018364   -0.000004721
     42        1           0.000051606   -0.000020826   -0.000017931
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004776762 RMS     0.000829742

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.016114129 RMS     0.001989839
 Search for a local minimum.
 Step number   4 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3    4
 DE= -3.05D-03 DEPred=-3.85D-03 R= 7.94D-01
 TightC=F SS=  1.41D+00  RLast= 2.08D-01 DXNew= 1.4142D-01 6.2535D-01
 Trust test= 7.94D-01 RLast= 2.08D-01 DXMaxT set to 1.41D-01
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00507  -0.00001   0.00331   0.00538   0.01023
     Eigenvalues ---    0.01610   0.01680   0.01701   0.01731   0.01758
     Eigenvalues ---    0.01760   0.01820   0.01831   0.01856   0.02101
     Eigenvalues ---    0.02188   0.02306   0.02339   0.02369   0.02420
     Eigenvalues ---    0.02461   0.02530   0.02548   0.02586   0.02627
     Eigenvalues ---    0.02708   0.02787   0.02871   0.02873   0.02912
     Eigenvalues ---    0.02933   0.02958   0.03436   0.05557   0.05606
     Eigenvalues ---    0.05752   0.08107   0.09375   0.10533   0.10697
     Eigenvalues ---    0.11141   0.11169   0.11171   0.11387   0.11584
     Eigenvalues ---    0.11783   0.12101   0.12210   0.12221   0.12230
     Eigenvalues ---    0.12445   0.12492   0.12581   0.12641   0.14161
     Eigenvalues ---    0.14501   0.14576   0.15425   0.17157   0.17576
     Eigenvalues ---    0.18320   0.18703   0.18817   0.19198   0.19245
     Eigenvalues ---    0.19476   0.19490   0.19546   0.19959   0.20104
     Eigenvalues ---    0.20719   0.21410   0.21940   0.24355   0.25091
     Eigenvalues ---    0.26155   0.26982   0.27917   0.28642   0.29264
     Eigenvalues ---    0.32539   0.32956   0.33630   0.34186   0.34667
     Eigenvalues ---    0.34836   0.35825   0.36029   0.36078   0.36106
     Eigenvalues ---    0.36156   0.36163   0.36247   0.36267   0.36290
     Eigenvalues ---    0.36337   0.36454   0.36512   0.37146   0.40025
     Eigenvalues ---    0.42269   0.42290   0.42508   0.42576   0.42617
     Eigenvalues ---    0.46913   0.47369   0.47567   0.47784   0.47969
     Eigenvalues ---    0.48195   0.48268   0.51574   0.51640   0.51713
     Eigenvalues ---    0.55293   0.57174   0.79018   1.02729   1.73196
 RFO step:  Lambda=-5.70274851D-03 EMin=-5.07242343D-03
 Quartic linear search produced a step of  0.21382.
 Iteration  1 RMS(Cart)=  0.14840722 RMS(Int)=  0.00536952
 Iteration  2 RMS(Cart)=  0.04498734 RMS(Int)=  0.00027590
 Iteration  3 RMS(Cart)=  0.00054230 RMS(Int)=  0.00003999
 Iteration  4 RMS(Cart)=  0.00000014 RMS(Int)=  0.00003999
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62834  -0.00117  -0.00005  -0.00127  -0.00133   2.62701
    R2        2.62846  -0.00024  -0.00007  -0.00087  -0.00094   2.62752
    R3        2.04925   0.00001   0.00006   0.00000   0.00006   2.04931
    R4        2.62614  -0.00072   0.00015  -0.00161  -0.00146   2.62468
    R5        2.04952   0.00002   0.00007  -0.00003   0.00005   2.04957
    R6        2.63479   0.00032   0.00027   0.00225   0.00252   2.63731
    R7        2.04853  -0.00004   0.00003  -0.00028  -0.00025   2.04828
    R8        2.62720   0.00406   0.00070   0.00542   0.00613   2.63332
    R9        2.89064   0.00136   0.00179   0.00717   0.00896   2.89960
   R10        2.61877   0.00119   0.00051   0.00473   0.00524   2.62402
   R11        4.03501   0.00263   0.00037  -0.00744  -0.00708   4.02794
   R12        2.04832  -0.00128   0.00020  -0.00112  -0.00093   2.04740
   R13        4.03473   0.00598   0.00913   0.09738   0.10652   4.14125
   R14        2.38099  -0.00062  -0.00258  -0.00797  -0.01055   2.37044
   R15        2.34258   0.00015   0.00178   0.00469   0.00647   2.34905
   R16        2.54827   0.00007   0.00119  -0.00375  -0.00256   2.54571
   R17        2.83729   0.00033   0.00164   0.00604   0.00768   2.84497
   R18        3.41894   0.00318   0.00839   0.02712   0.03550   3.45444
   R19        2.64463  -0.00012   0.00035  -0.00076  -0.00041   2.64422
   R20        2.64152  -0.00013   0.00017  -0.00015   0.00002   2.64153
   R21        2.62608  -0.00004   0.00014   0.00081   0.00095   2.62704
   R22        2.04948   0.00007   0.00005   0.00044   0.00049   2.04997
   R23        2.62943   0.00015   0.00027  -0.00022   0.00005   2.62948
   R24        2.04903   0.00012  -0.00007  -0.00012  -0.00018   2.04885
   R25        2.63158   0.00003   0.00008  -0.00041  -0.00032   2.63126
   R26        2.05002   0.00010   0.00011   0.00045   0.00056   2.05059
   R27        2.62726   0.00021  -0.00000   0.00132   0.00131   2.62857
   R28        2.05011   0.00006   0.00011   0.00035   0.00045   2.05057
   R29        2.04985   0.00004   0.00005   0.00010   0.00015   2.05000
   R30        2.63501  -0.00002   0.00017  -0.00169  -0.00152   2.63349
   R31        2.62300   0.00013   0.00008   0.00123   0.00130   2.62431
   R32        2.05023  -0.00006   0.00005  -0.00022  -0.00017   2.05007
   R33        2.63209  -0.00009   0.00004   0.00183   0.00188   2.63397
   R34        3.36743  -0.00036  -0.00042  -0.00454  -0.00496   3.36247
   R35        2.62575  -0.00007   0.00015  -0.00098  -0.00083   2.62493
   R36        2.04947  -0.00001  -0.00001  -0.00015  -0.00016   2.04932
   R37        2.63626   0.00009  -0.00012   0.00160   0.00148   2.63774
   R38        2.05182   0.00006   0.00006   0.00038   0.00044   2.05226
   R39        2.64117  -0.00025  -0.00001  -0.00124  -0.00125   2.63992
   R40        2.84258   0.00006   0.00017  -0.00015   0.00002   2.84261
   R41        2.05172   0.00001   0.00007  -0.00002   0.00005   2.05176
   R42        2.06592  -0.00001   0.00003  -0.00012  -0.00009   2.06583
   R43        2.06942   0.00002   0.00003   0.00007   0.00010   2.06952
   R44        2.06371   0.00000   0.00004   0.00001   0.00004   2.06376
    A1        2.09462   0.00022  -0.00053  -0.00098  -0.00153   2.09309
    A2        2.10281  -0.00012   0.00015   0.00186   0.00201   2.10482
    A3        2.08575  -0.00009   0.00038  -0.00087  -0.00048   2.08527
    A4        2.09501  -0.00023  -0.00015  -0.00319  -0.00337   2.09165
    A5        2.09437   0.00018   0.00013   0.00264   0.00277   2.09714
    A6        2.09377   0.00005   0.00002   0.00058   0.00062   2.09439
    A7        2.11423   0.00128   0.00081   0.00671   0.00751   2.12174
    A8        2.10997  -0.00059  -0.00023   0.00053   0.00031   2.11028
    A9        2.05898  -0.00069  -0.00058  -0.00725  -0.00782   2.05116
   A10        2.04749  -0.00036  -0.00050  -0.00197  -0.00248   2.04501
   A11        2.10414  -0.00526  -0.00144  -0.01448  -0.01593   2.08820
   A12        2.13153   0.00562   0.00194   0.01640   0.01833   2.14987
   A13        2.14342  -0.00255  -0.00069  -0.00718  -0.00789   2.13553
   A14        2.09145   0.00336   0.00635   0.01243   0.01875   2.11020
   A15        2.04817  -0.00080  -0.00563  -0.00508  -0.01073   2.03744
   A16        2.07097   0.00162   0.00106   0.00704   0.00808   2.07905
   A17        2.10311  -0.00125   0.00037  -0.00388  -0.00352   2.09959
   A18        2.10909  -0.00037  -0.00143  -0.00311  -0.00455   2.10454
   A19        1.83326   0.01611   0.01380   0.00022   0.01402   1.84728
   A20        2.00109   0.00312   0.00119   0.00505   0.00625   2.00734
   A21        2.05380  -0.00139  -0.00266  -0.00944  -0.01210   2.04170
   A22        2.22813  -0.00173   0.00146   0.00438   0.00585   2.23398
   A23        2.12517   0.01099  -0.01895  -0.03245  -0.05140   2.07377
   A24        2.02325  -0.00315  -0.00424  -0.02586  -0.03012   1.99313
   A25        2.36153   0.00504   0.00876   0.04768   0.05644   2.41796
   A26        1.89763  -0.00180  -0.00439  -0.02158  -0.02600   1.87163
   A27        2.12266   0.00010   0.00077  -0.00253  -0.00177   2.12089
   A28        2.09120   0.00012   0.00080   0.00462   0.00540   2.09660
   A29        2.06929  -0.00022  -0.00157  -0.00216  -0.00373   2.06555
   A30        2.10576   0.00028   0.00102   0.00197   0.00299   2.10874
   A31        2.08794  -0.00016  -0.00061  -0.00031  -0.00093   2.08701
   A32        2.08935  -0.00012  -0.00040  -0.00162  -0.00202   2.08733
   A33        2.10805   0.00011   0.00092   0.00103   0.00195   2.11000
   A34        2.07944  -0.00019  -0.00078  -0.00175  -0.00254   2.07690
   A35        2.09564   0.00008  -0.00014   0.00077   0.00062   2.09627
   A36        2.09906   0.00001   0.00005   0.00007   0.00012   2.09919
   A37        2.08847   0.00002   0.00003  -0.00004  -0.00001   2.08846
   A38        2.09565  -0.00003  -0.00008  -0.00003  -0.00011   2.09554
   A39        2.09701   0.00006   0.00015   0.00094   0.00109   2.09810
   A40        2.08908  -0.00002  -0.00001  -0.00052  -0.00053   2.08856
   A41        2.09707  -0.00004  -0.00014  -0.00040  -0.00055   2.09652
   A42        2.08702  -0.00023  -0.00057  -0.00181  -0.00239   2.08464
   A43        2.09773   0.00007   0.00025   0.00077   0.00102   2.09875
   A44        2.09842   0.00016   0.00032   0.00105   0.00137   2.09979
   A45        2.09462   0.00006   0.00064   0.00008   0.00071   2.09534
   A46        2.09438  -0.00003  -0.00041  -0.00012  -0.00054   2.09384
   A47        2.09377  -0.00003  -0.00023   0.00010  -0.00012   2.09365
   A48        2.08500  -0.00015  -0.00105  -0.00123  -0.00230   2.08271
   A49        2.10795   0.00096   0.00098   0.00703   0.00799   2.11594
   A50        2.08883  -0.00082   0.00004  -0.00516  -0.00515   2.08368
   A51        2.09464   0.00013   0.00065   0.00216   0.00280   2.09743
   A52        2.09536  -0.00005  -0.00047  -0.00213  -0.00261   2.09275
   A53        2.09275  -0.00007  -0.00017   0.00021   0.00002   2.09277
   A54        2.11490  -0.00002   0.00006  -0.00178  -0.00174   2.11317
   A55        2.08065   0.00005  -0.00002   0.00249   0.00246   2.08311
   A56        2.08729  -0.00003  -0.00004  -0.00048  -0.00054   2.08676
   A57        2.06214  -0.00004  -0.00035   0.00027  -0.00009   2.06205
   A58        2.10460   0.00018   0.00022   0.00063   0.00085   2.10546
   A59        2.11638  -0.00013   0.00013  -0.00094  -0.00081   2.11557
   A60        2.11422   0.00002   0.00005   0.00083   0.00087   2.11509
   A61        2.08305   0.00000   0.00003  -0.00026  -0.00023   2.08282
   A62        2.08591  -0.00002  -0.00008  -0.00056  -0.00064   2.08527
   A63        1.86488  -0.00306  -0.00015  -0.00728  -0.00743   1.85745
   A64        1.93644   0.00012   0.00008   0.00125   0.00133   1.93777
   A65        1.93203   0.00005   0.00026  -0.00053  -0.00027   1.93176
   A66        1.94364  -0.00012  -0.00003  -0.00118  -0.00121   1.94244
   A67        1.87439  -0.00006  -0.00005   0.00001  -0.00004   1.87436
   A68        1.89277  -0.00001  -0.00019   0.00034   0.00015   1.89292
   A69        1.88217   0.00001  -0.00009   0.00014   0.00005   1.88222
    D1        0.01835   0.00021   0.00007  -0.00579  -0.00573   0.01262
    D2       -3.13239   0.00002   0.00000  -0.00203  -0.00200  -3.13439
    D3       -3.12774   0.00024   0.00002  -0.00391  -0.00392  -3.13166
    D4        0.00470   0.00006  -0.00004  -0.00014  -0.00019   0.00451
    D5        0.00098   0.00005   0.00002  -0.00519  -0.00521  -0.00424
    D6        3.13620   0.00038  -0.00003   0.00424   0.00416   3.14036
    D7       -3.13616   0.00001   0.00007  -0.00706  -0.00701   3.14002
    D8       -0.00093   0.00035   0.00001   0.00236   0.00236   0.00143
    D9       -0.00956  -0.00010   0.00005   0.00861   0.00871  -0.00085
   D10        3.12728  -0.00018  -0.00006   0.00849   0.00847   3.13575
   D11        3.14118   0.00009   0.00012   0.00484   0.00497  -3.13704
   D12       -0.00516   0.00001   0.00000   0.00472   0.00473  -0.00043
   D13       -0.01804  -0.00025  -0.00026  -0.00031  -0.00057  -0.01861
   D14        3.11563  -0.00018  -0.00058  -0.00718  -0.00769   3.10794
   D15        3.12817  -0.00017  -0.00015  -0.00021  -0.00036   3.12781
   D16       -0.02135  -0.00010  -0.00046  -0.00708  -0.00748  -0.02883
   D17        0.03854   0.00043   0.00033  -0.01146  -0.01110   0.02744
   D18       -3.08438  -0.00061  -0.00148  -0.02277  -0.02436  -3.10874
   D19       -3.09499   0.00041   0.00067  -0.00432  -0.00354  -3.09853
   D20        0.06527  -0.00062  -0.00114  -0.01563  -0.01680   0.04848
   D21       -2.97842   0.00035   0.00306   0.04011   0.04319  -2.93524
   D22        0.14535   0.00024   0.00289   0.04005   0.04295   0.18831
   D23        0.15485   0.00038   0.00272   0.03280   0.03551   0.19036
   D24       -3.00455   0.00028   0.00254   0.03275   0.03528  -2.96928
   D25       -0.03036  -0.00036  -0.00024   0.01414   0.01394  -0.01642
   D26        3.11762  -0.00069  -0.00019   0.00468   0.00453   3.12216
   D27        3.09300   0.00070   0.00171   0.02536   0.02697   3.11997
   D28       -0.04220   0.00037   0.00176   0.01591   0.01757  -0.02464
   D29        2.90729  -0.00213  -0.00029   0.06559   0.06535   2.97264
   D30       -0.21664  -0.00309  -0.00207   0.05492   0.05280  -0.16384
   D31       -0.83593  -0.01267   0.01179  -0.25247  -0.24068  -1.07661
   D32        3.10091  -0.00155   0.00340   0.03441   0.03794   3.13884
   D33        0.00771  -0.00402   0.00006   0.02799   0.02792   0.03563
   D34        2.21136  -0.00117  -0.00136  -0.03045  -0.03162   2.17975
   D35       -0.92107  -0.00095  -0.00109  -0.02139  -0.02228  -0.94335
   D36       -0.96616   0.00087   0.00161  -0.02369  -0.02229  -0.98845
   D37        2.18459   0.00110   0.00188  -0.01463  -0.01295   2.17164
   D38       -0.64300  -0.00019  -0.01348   0.12170   0.10838  -0.53462
   D39        2.54455  -0.00250  -0.01662   0.11585   0.09908   2.64363
   D40       -3.11129   0.00019   0.00040   0.00661   0.00699  -3.10430
   D41        0.01245   0.00024   0.00066   0.00897   0.00960   0.02205
   D42        0.02126  -0.00003   0.00015  -0.00230  -0.00214   0.01912
   D43       -3.13819   0.00003   0.00040   0.00005   0.00047  -3.13772
   D44        3.11973  -0.00019  -0.00044  -0.00650  -0.00695   3.11278
   D45       -0.03223  -0.00007  -0.00015  -0.00149  -0.00165  -0.03388
   D46       -0.01299   0.00003  -0.00019   0.00229   0.00209  -0.01090
   D47        3.11824   0.00014   0.00010   0.00730   0.00739   3.12563
   D48       -0.01684   0.00002  -0.00004   0.00157   0.00153  -0.01531
   D49        3.12457   0.00000  -0.00004   0.00017   0.00014   3.12471
   D50       -3.14056  -0.00003  -0.00029  -0.00080  -0.00109   3.14153
   D51        0.00085  -0.00005  -0.00029  -0.00219  -0.00248  -0.00163
   D52        0.00023  -0.00001   0.00012  -0.00154  -0.00143  -0.00120
   D53        3.13526   0.00004   0.00012   0.00203   0.00215   3.13741
   D54       -3.13090  -0.00013  -0.00017  -0.00658  -0.00677  -3.13767
   D55        0.00412  -0.00008  -0.00017  -0.00301  -0.00319   0.00094
   D56        0.00371  -0.00001  -0.00007  -0.00081  -0.00088   0.00283
   D57       -3.13261  -0.00002   0.00003  -0.00168  -0.00165  -3.13425
   D58       -3.13770   0.00001  -0.00007   0.00059   0.00052  -3.13718
   D59        0.00917  -0.00000   0.00003  -0.00027  -0.00025   0.00892
   D60        0.00454   0.00001   0.00002   0.00078   0.00080   0.00534
   D61        3.14085   0.00002  -0.00007   0.00164   0.00157  -3.14076
   D62       -3.13045  -0.00005   0.00002  -0.00280  -0.00279  -3.13325
   D63        0.00586  -0.00004  -0.00008  -0.00194  -0.00202   0.00384
   D64       -0.04349   0.00007   0.00005   0.00678   0.00682  -0.03666
   D65       -3.12812   0.00016   0.00055  -0.00602  -0.00551  -3.13363
   D66        3.12901   0.00008   0.00023   0.00450   0.00473   3.13374
   D67        0.04438   0.00016   0.00073  -0.00830  -0.00760   0.03678
   D68        0.02687  -0.00001   0.00025  -0.00898  -0.00874   0.01813
   D69       -3.11450  -0.00003   0.00010  -0.00525  -0.00515  -3.11965
   D70        3.13757  -0.00001   0.00007  -0.00671  -0.00666   3.13091
   D71       -0.00380  -0.00004  -0.00008  -0.00297  -0.00307  -0.00686
   D72        0.02606  -0.00009  -0.00042   0.00221   0.00180   0.02786
   D73        3.13581   0.00007   0.00016   0.01065   0.01083  -3.13655
   D74        3.11132  -0.00011  -0.00089   0.01527   0.01434   3.12565
   D75       -0.06212   0.00004  -0.00030   0.02371   0.02337  -0.03875
   D76       -0.98972   0.00212   0.01346  -0.11148  -0.09801  -1.08773
   D77        2.20896   0.00218   0.01400  -0.12443  -0.11044   2.09852
   D78        0.00851   0.00004   0.00050  -0.00920  -0.00871  -0.00020
   D79        3.12178   0.00011   0.00021   0.00016   0.00037   3.12216
   D80       -3.10129  -0.00011  -0.00007  -0.01759  -0.01769  -3.11898
   D81        0.01199  -0.00004  -0.00036  -0.00824  -0.00861   0.00338
   D82       -0.02510   0.00002  -0.00022   0.00698   0.00675  -0.01835
   D83        3.12813   0.00007  -0.00020   0.01089   0.01069   3.13881
   D84       -3.13826  -0.00005   0.00007  -0.00246  -0.00240  -3.14067
   D85        0.01496  -0.00000   0.00008   0.00145   0.00154   0.01649
   D86        0.00737  -0.00004  -0.00015   0.00216   0.00202   0.00939
   D87       -3.13445  -0.00001   0.00001  -0.00158  -0.00158  -3.13603
   D88        3.13725  -0.00009  -0.00016  -0.00177  -0.00193   3.13532
   D89       -0.00457  -0.00006  -0.00001  -0.00551  -0.00553  -0.01010
   D90       -0.75260  -0.00004   0.00003  -0.00273  -0.00270  -0.75530
   D91        1.32667   0.00000   0.00019  -0.00225  -0.00206   1.32461
   D92       -2.86276  -0.00003   0.00024  -0.00321  -0.00297  -2.86573
   D93        2.40099   0.00001   0.00006   0.00130   0.00136   2.40234
   D94       -1.80293   0.00005   0.00022   0.00178   0.00200  -1.80093
   D95        0.29083   0.00002   0.00026   0.00082   0.00108   0.29191
         Item               Value     Threshold  Converged?
 Maximum Force            0.016114     0.000450     NO 
 RMS     Force            0.001990     0.000300     NO 
 Maximum Displacement     0.737463     0.001800     NO 
 RMS     Displacement     0.181541     0.001200     NO 
 Predicted change in Energy=-2.243856D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.701301   -3.191117    1.916610
      2          6           0       -2.053875   -3.283035    2.224212
      3          6           0       -2.985144   -2.592831    1.459059
      4          6           0       -2.598486   -1.799334    0.378052
      5          6           0       -1.233835   -1.709276    0.110759
      6          6           0       -0.283972   -2.397222    0.854140
      7          1           0        0.035493   -3.732094    2.500142
      8          1           0       -2.382996   -3.895896    3.056321
      9          1           0       -4.044350   -2.656430    1.680152
     10          1           0        0.768748   -2.320312    0.609808
     11         53           0       -0.507280   -0.483355   -1.474325
     12          6           0       -3.667699   -1.091451   -0.464612
     13          8           0       -3.253428   -0.596442   -1.540169
     14          8           0       -4.828370   -1.092358   -0.019584
     15          6           0        1.670272   -0.424398   -1.235025
     16          6           0        2.185558    0.100976   -0.106651
     17          6           0        3.689903    0.085751   -0.049821
     18          6           0        4.425457    1.255493    0.170616
     19          6           0        4.387132   -1.110641   -0.240796
     20          6           0        5.815419    1.232396    0.176504
     21          1           0        3.904579    2.194477    0.324835
     22          6           0        5.778258   -1.137120   -0.225504
     23          1           0        3.827444   -2.025891   -0.397529
     24          6           0        6.498429    0.035028   -0.019949
     25          1           0        6.367115    2.153491    0.333694
     26          1           0        6.299155   -2.077688   -0.372026
     27          1           0        7.583023    0.016319   -0.008497
     28          6           0       -0.059889    2.655382    0.209079
     29          6           0        0.030316    1.593713    1.107298
     30          6           0       -1.115314    1.166100    1.776225
     31          6           0       -2.339076    1.772415    1.522740
     32          6           0       -2.449519    2.814714    0.600916
     33          6           0       -1.289551    3.248353   -0.045611
     34          1           0        0.826636    3.001404   -0.311729
     35          1           0       -1.054884    0.343867    2.480721
     36          1           0       -3.226368    1.416564    2.038004
     37          1           0       -1.349785    4.061171   -0.762930
     38         16           0        1.591329    0.818727    1.466036
     39          6           0       -3.780443    3.461846    0.331462
     40          1           0       -4.570652    2.711618    0.243175
     41          1           0       -4.056890    4.133590    1.151018
     42          1           0       -3.756801    4.049053   -0.589025
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390154   0.000000
     3  C    2.404836   1.388921   0.000000
     4  C    2.811322   2.430284   1.395607   0.000000
     5  C    2.395943   2.759686   2.380266   1.393495   0.000000
     6  C    1.390422   2.407139   2.774981   2.437438   1.388569
     7  H    1.084450   2.154821   3.392052   3.895725   3.378186
     8  H    2.150292   1.084584   2.147511   3.408098   3.844244
     9  H    3.393786   2.156531   1.083903   2.126171   3.355457
    10  H    2.151063   3.391215   3.858393   3.415171   2.152383
    11  I    4.343738   4.889718   4.381146   3.088081   2.131492
    12  C    4.344921   3.825865   2.533878   1.534405   2.576132
    13  O    5.019463   4.777790   3.612882   2.357004   2.835969
    14  O    5.018599   4.187064   2.799158   2.372827   3.649419
    15  C    4.817872   5.831587   5.799404   4.766000   3.449041
    16  C    4.823423   5.904003   6.036903   5.170415   3.875116
    17  C    5.821287   7.036401   7.348997   6.578788   5.243195
    18  C    7.007459   8.172958   8.449064   7.662295   6.389133
    19  C    5.905500   7.230639   7.709530   7.046711   5.663676
    20  C    8.066169   9.300969   9.681282   8.945715   7.638700
    21  H    7.263092   8.313481   8.465995   7.631724   6.456657
    22  C    7.126867   8.482239   9.041795   8.424526   7.043428
    23  H    5.217520   6.560782   7.083762   6.476529   5.096581
    24  C    8.123692   9.443925   9.951445   9.288549   7.927647
    25  H    9.001831  10.200145  10.547927   9.798407   8.529074
    26  H    7.448756   8.829861   9.477154   8.933539   7.557430
    27  H    9.089758  10.427873  10.983967  10.349354   8.984925
    28  C    6.124429   6.580391   6.137044   5.130060   4.520847
    29  C    4.907631   5.419780   5.171448   4.353752   3.674357
    30  C    4.379094   4.569070   4.210276   3.598400   3.324998
    31  C    5.241574   5.111847   4.413256   3.759653   3.916302
    32  C    6.391973   6.322513   5.501349   4.621828   4.710056
    33  C    6.757449   6.956674   6.265660   5.231820   4.960407
    34  H    6.756286   7.363594   6.997200   5.937536   5.158928
    35  H    3.597132   3.770703   3.659766   3.375979   3.140723
    36  H    5.255609   4.847230   4.058154   3.673101   4.177958
    37  H    7.758617   7.959656   7.203289   6.099721   5.837365
    38  S    4.640908   5.539567   5.708142   5.058904   4.026056
    39  C    7.500382   7.215051   6.209919   5.392514   5.768399
    40  H    7.253589   6.796656   5.668279   4.925070   5.540414
    41  H    8.093049   7.756941   6.818230   6.158246   6.571975
    42  H    8.248294   8.035781   6.993192   6.039914   6.325616
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.143190   0.000000
     8  H    3.391390   2.487018   0.000000
     9  H    3.858747   4.298204   2.488014   0.000000
    10  H    1.083435   2.470659   4.289683   4.942117   0.000000
    11  I    3.022334   5.161908   5.974153   5.213814   3.057167
    12  C    3.859243   5.429217   4.681062   2.681612   4.727212
    13  O    4.218198   6.080578   5.724663   3.903790   4.875657
    14  O    4.808078   6.080657   4.827097   2.439285   5.764697
    15  C    3.475013   5.250222   6.848060   6.792432   2.794753
    16  C    3.641797   5.109850   6.844783   7.043274   2.895393
    17  C    4.772209   5.867961   7.898211   8.386360   3.841536
    18  C    5.999021   7.040916   9.012166   9.450898   5.133303
    19  C    4.967232   5.772480   8.028902   8.784612   3.908905
    20  C    7.129929   7.965739  10.089933  10.705092   6.186953
    21  H    6.237614   7.404461   9.169911   9.410296   5.504360
    22  C    6.285230   6.866031   9.218855  10.120448   5.214679
    23  H    4.313734   5.068187   7.348168   8.165751   3.233734
    24  C    7.258156   7.893770  10.187999  11.012924   6.226835
    25  H    8.075692   8.911961  10.980538  11.547593   7.171671
    26  H    6.703965   7.086598   9.509953  10.560989   5.622124
    27  H    8.273991   8.792558  11.136430  12.049520   7.230248
    28  C    5.098541   6.786599   7.511515   6.801128   5.060114
    29  C    4.011287   5.504930   6.305439   5.915638   4.014021
    30  C    3.773412   5.083377   5.373032   4.816661   4.131016
    31  C    4.696419   6.074003   5.872269   4.748411   5.219428
    32  C    5.649601   7.255552   7.146028   5.800142   6.060182
    33  C    5.804589   7.547399   7.864979   6.740448   5.972955
    34  H    5.633636   7.339790   8.319750   7.726913   5.401226
    35  H    3.279274   4.219332   4.480043   4.310406   3.731461
    36  H    4.960261   6.112445   5.474529   4.169704   5.653754
    37  H    6.742530   8.561636   8.886456   7.639076   6.862646
    38  S    3.772731   4.919347   6.368041   6.624459   3.356090
    39  C    6.843039   8.427177   7.969572   6.270719   7.362470
    40  H    6.696950   8.236012   7.507254   5.581920   7.346014
    41  H    7.548148   8.968652   8.420495   6.810617   8.076666
    42  H    7.463091   9.190794   8.848621   7.084868   7.904847
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.373062   0.000000
    13  O    2.749265   1.254383   0.000000
    14  O    4.599889   1.243064   2.244672   0.000000
    15  C    2.191454   5.434374   4.936146   6.644984   0.000000
    16  C    3.076255   5.984198   5.667798   7.115251   1.347132
    17  C    4.468717   7.462717   7.134169   8.599408   2.396637
    18  C    5.482819   8.450493   8.082185   9.548921   3.519787
    19  C    5.086291   8.057963   7.767299   9.218175   2.973341
    20  C    6.756150   9.784724   9.409336  10.896475   4.681840
    21  H    5.465552   8.292162   7.905981   9.337361   3.779391
    22  C    6.441657   9.449093   9.142868  10.608720   4.289831
    23  H    4.725329   7.553465   7.313528   8.714208   2.814173
    24  C    7.173833  10.238009   9.889820  11.382766   4.999858
    25  H    7.581503  10.576598  10.179800  11.661870   5.582716
    26  H    7.077042  10.015958   9.737068  11.176623   4.990461
    27  H    8.237191  11.314324  10.961303  12.460816   6.054686
    28  C    3.589662   5.244893   4.881897   6.069288   3.816272
    29  C    3.356784   4.832837   4.752771   5.664950   3.499815
    30  C    3.695468   4.078303   4.321638   4.702377   4.399636
    31  C    4.174490   3.730486   3.978559   4.096616   5.339113
    32  C    4.353869   4.228171   4.106884   4.616184   5.552945
    33  C    4.071709   4.966391   4.568694   5.600508   4.864602
    34  H    3.908260   6.080614   5.576780   6.987368   3.646959
    35  H    4.077567   4.190695   4.678176   4.749048   4.671560
    36  H    4.831106   3.570434   4.105636   3.618669   6.170814
    37  H    4.676388   5.657846   5.091297   6.261946   5.428070
    38  S    3.839961   5.918915   5.874662   6.860893   2.974445
    39  C    5.434986   4.623738   4.500050   4.686380   6.875104
    40  H    5.446894   3.972357   3.982293   3.821740   7.139244
    41  H    6.388140   5.482953   5.501021   5.410732   7.698625
    42  H    5.646757   5.142781   4.768510   5.282673   7.062733
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505495   0.000000
    18  C    2.535140   1.399261   0.000000
    19  C    2.516534   1.397839   2.401941   0.000000
    20  C    3.812635   2.425663   1.390167   2.775602   0.000000
    21  H    2.742985   2.152483   1.084799   3.387714   2.144508
    22  C    3.801907   2.426418   2.776973   1.391461   2.403663
    23  H    2.702584   2.144492   3.383473   1.084204   3.859792
    24  C    4.314247   2.809143   2.413103   2.412240   1.392403
    25  H    4.678904   3.404423   2.145467   3.860690   1.085123
    26  H    4.662476   3.404773   3.862034   2.146679   3.389917
    27  H    5.399021   3.893958   3.396742   3.396721   2.153483
    28  C    3.415656   4.553127   4.698882   5.844768   6.045262
    29  C    2.889118   4.123767   4.506554   5.302145   5.870635
    30  C    3.946577   5.252781   5.769412   6.287197   7.113267
    31  C    5.091261   6.454949   6.917684   7.527546   8.282498
    32  C    5.417468   6.750052   7.062692   7.928222   8.425738
    33  C    4.688932   5.898900   6.056365   7.159865   7.388776
    34  H    3.209550   4.094866   4.028942   5.439769   5.315611
    35  H    4.153788   5.383611   6.016792   6.256021   7.300683
    36  H    5.968187   7.346079   7.878040   8.339370   9.233256
    37  H    5.349065   6.458401   6.488201   7.741608   7.760455
    38  S    1.828009   2.690555   3.146610   3.801612   4.435871
    39  C    6.861527   8.206671   8.498862   9.377868   9.852666
    40  H    7.251496   8.672819   9.113481   9.751195  10.491092
    41  H    7.537364   8.822687   9.010817  10.036963  10.335816
    42  H    7.150638   8.452923   8.679307   9.647143  10.007347
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.861746   0.000000
    23  H    4.282437   2.150623   0.000000
    24  C    3.392662   1.390982   3.394719   0.000000
    25  H    2.462892   3.389332   4.944881   2.151788   0.000000
    26  H    4.946818   1.085113   2.472386   2.151101   4.290167
    27  H    4.287940   2.152833   4.292591   1.084815   2.482545
    28  C    3.992848   6.975377   6.115034   7.066133   6.447774
    29  C    3.997885   6.501742   5.457492   6.748087   6.408341
    30  C    5.325732   7.538771   6.272549   7.904091   7.683917
    31  C    6.371526   8.798458   7.492698   9.137828   8.795272
    32  C    6.390265   9.164948   7.989281   9.390309   8.845432
    33  C    5.312897   8.319775   7.356978   8.424888   7.743844
    34  H    3.245009   6.453942   5.855416   6.407321   5.642024
    35  H    5.715670   7.497253   6.143061   7.962492   7.935398
    36  H    7.374992   9.629541   8.218186  10.035711   9.771522
    37  H    5.681208   8.838555   7.999346   8.851910   8.024486
    38  S    2.923380   4.921079   4.070004   5.186710   5.086444
    39  C    7.788827  10.622121   9.408858  10.840746  10.231555
    40  H    8.491387  11.051352   9.663462  11.391133  10.952371
    41  H    8.235759  11.243012  10.124224  11.383502  10.641836
    42  H    7.935448  10.860289   9.719176  11.027510  10.341094
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.483009   0.000000
    28  C    7.948401   8.088639   0.000000
    29  C    7.413901   7.795932   1.393584   0.000000
    30  C    8.373261   8.953675   2.405791   1.393837   0.000000
    31  C    9.645334  10.191987   2.774894   2.412166   1.389052
    32  C   10.070825  10.433326   2.426779   2.810133   2.424743
    33  C    9.276945   9.442985   1.388722   2.410203   2.772223
    34  H    7.466544   7.392661   1.084849   2.151595   3.391026
    35  H    8.251302   8.995384   3.390203   2.150828   1.084451
    36  H   10.428501  11.090166   3.860859   3.391693   2.141917
    37  H    9.815533   9.834889   2.141232   3.389805   3.857942
    38  S    5.825059   6.222418   2.771238   1.779342   2.746417
    39  C   11.523004  11.879207   3.808922   4.314362   3.802723
    40  H   11.894059  12.451497   4.511243   4.813037   4.083898
    41  H   12.171578  12.400966   4.364443   4.812290   4.224896
    42  H   11.777364  12.049546   4.030688   4.821666   4.569822
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.395831   0.000000
    33  C    2.395751   1.396985   0.000000
    34  H    3.859718   3.406019   2.147102   0.000000
    35  H    2.146538   3.403492   3.856612   4.289568   0.000000
    36  H    1.086008   2.150241   3.383514   4.945685   2.462117
    37  H    3.382511   2.150150   1.085747   2.462417   4.942325
    38  S    4.044852   4.589210   4.060496   2.917067   2.873591
    39  C    2.520091   1.504242   2.528301   4.674492   4.665809
    40  H    2.738488   2.153558   3.337230   5.433471   4.793066
    41  H    2.943503   2.150741   3.142249   5.222097   5.014194
    42  H    3.413587   2.156047   2.650235   4.709814   5.518342
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.284943   0.000000
    38  S    4.888227   4.912421   0.000000
    39  C    2.720747   2.732211   6.093379   0.000000
    40  H    2.589532   3.634215   6.561131   1.093191   0.000000
    41  H    2.976364   3.316150   6.556671   1.095141   1.763557
    42  H    3.756680   2.413320   6.577293   1.092093   1.773032
                   41         42
    41  H    0.000000
    42  H    1.767752   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.877075   -3.118052    1.825302
      2          6           0       -2.238813   -3.152335    2.102826
      3          6           0       -3.121010   -2.410600    1.327803
      4          6           0       -2.675379   -1.621537    0.266430
      5          6           0       -1.302543   -1.590186    0.029433
      6          6           0       -0.401198   -2.330228    0.783118
      7          1           0       -0.178399   -3.699520    2.416722
      8          1           0       -2.613383   -3.760347    2.919124
      9          1           0       -4.186582   -2.428817    1.525464
     10          1           0        0.659004   -2.298118    0.562272
     11         53           0       -0.486895   -0.378097   -1.522603
     12          6           0       -3.692855   -0.854862   -0.588759
     13          8           0       -3.233256   -0.365281   -1.648266
     14          8           0       -4.861817   -0.808751   -0.168511
     15          6           0        1.685354   -0.421371   -1.236359
     16          6           0        2.199107    0.065316   -0.090079
     17          6           0        3.699627   -0.019063   -0.001565
     18          6           0        4.482315    1.113046    0.250744
     19          6           0        4.346071   -1.243351   -0.194396
     20          6           0        5.869353    1.026669    0.285796
     21          1           0        4.001169    2.072670    0.406977
     22          6           0        5.733912   -1.333281   -0.149965
     23          1           0        3.749140   -2.130080   -0.375736
     24          6           0        6.501669   -0.197876    0.087173
     25          1           0        6.458555    1.919594    0.467505
     26          1           0        6.214838   -2.294588   -0.298526
     27          1           0        7.583800   -0.266050    0.121371
     28          6           0        0.065058    2.714905    0.213588
     29          6           0        0.087556    1.638653    1.098603
     30          6           0       -1.090558    1.254944    1.737036
     31          6           0       -2.279840    1.919541    1.466139
     32          6           0       -2.322912    2.977672    0.556827
     33          6           0       -1.130693    3.366458   -0.058825
     34          1           0        0.977472    3.026977   -0.283411
     35          1           0       -1.082746    0.421731    2.431103
     36          1           0       -3.193344    1.597758    1.957442
     37          1           0       -1.138456    4.190424   -0.765838
     38         16           0        1.603743    0.788865    1.479518
     39          6           0       -3.617026    3.688124    0.268262
     40          1           0       -4.438222    2.975829    0.152761
     41          1           0       -3.880651    4.361044    1.091071
     42          1           0       -3.546781    4.285555   -0.643225
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2596035           0.1152104           0.1008647
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3368.2342602779 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3368.1985695266 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3368.1929559423 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.05D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.88D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999157   -0.040309   -0.003207    0.007131 Ang=  -4.71 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    39117963.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.77D-15 for   3600.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.51D-15 for   1718    989.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.33D-15 for   3600.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.94D-14 for   1504   1475.
 Error on total polarization charges =  0.06452
 SCF Done:  E(RwB97XD) =  -8316.24886906     A.U. after   19 cycles
            NFock= 19  Conv=0.79D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.52
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000424328    0.000368650    0.000014856
      2        6          -0.000333197    0.000138511   -0.000075489
      3        6           0.000326187   -0.000295138    0.000031982
      4        6           0.000563067    0.000673101   -0.000417250
      5        6           0.000286939    0.000062270    0.001994834
      6        6          -0.000000480    0.000407464    0.000213539
      7        1          -0.000015109    0.000021838   -0.000017318
      8        1           0.000030701   -0.000001940   -0.000048363
      9        1           0.000040781   -0.000040559    0.000035557
     10        1           0.000596006    0.000374879    0.000549275
     11       53          -0.002079660   -0.001684207   -0.003608482
     12        6          -0.001512921   -0.001422832    0.003162447
     13        8           0.000274183    0.001060064   -0.002320779
     14        8           0.001399771    0.000651562   -0.001132152
     15        6          -0.002087574    0.002138564    0.002590848
     16        6           0.004526235    0.001330671    0.002347184
     17        6           0.000878428   -0.000064853   -0.000139460
     18        6          -0.000118557    0.000756767   -0.000133093
     19        6          -0.000553382   -0.000216294    0.000189605
     20        6          -0.000299684   -0.000059680   -0.000082413
     21        1           0.000066436   -0.000015198   -0.000051931
     22        6           0.000168003    0.000103730   -0.000083325
     23        1           0.000080729   -0.000289804   -0.000022155
     24        6          -0.000505219   -0.000258595    0.000029354
     25        1          -0.000184764   -0.000080424    0.000014392
     26        1          -0.000109896    0.000095831    0.000038649
     27        1          -0.000086664   -0.000019505   -0.000005384
     28        6           0.000482875    0.000589480    0.000182775
     29        6          -0.001442692    0.000615447    0.000838715
     30        6          -0.000080149   -0.000032270    0.000467582
     31        6           0.000037236    0.000290578    0.000346408
     32        6          -0.000009288   -0.000144399    0.000114420
     33        6           0.000481997   -0.000074226   -0.000119409
     34        1           0.000034826    0.000025195   -0.000083191
     35        1          -0.000239009   -0.000501296   -0.000342615
     36        1           0.000172422    0.000039359   -0.000021699
     37        1           0.000058531   -0.000058368    0.000022901
     38       16          -0.001466882   -0.004313326   -0.004404632
     39        6           0.000112132   -0.000049897   -0.000121522
     40        1           0.000057856   -0.000048630    0.000016416
     41        1           0.000066621   -0.000059059    0.000006032
     42        1          -0.000041163   -0.000013460    0.000022885
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004526235 RMS     0.001063213

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.013580477 RMS     0.001346894
 Search for a local minimum.
 Step number   5 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3    5    4
 DE=  8.82D-04 DEPred=-2.24D-03 R=-3.93D-01
 Trust test=-3.93D-01 RLast= 3.83D-01 DXMaxT set to 7.07D-02
 ITU= -1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.02023  -0.00001   0.00348   0.00534   0.01019
     Eigenvalues ---    0.01661   0.01689   0.01720   0.01735   0.01759
     Eigenvalues ---    0.01763   0.01822   0.01853   0.01864   0.02102
     Eigenvalues ---    0.02187   0.02305   0.02339   0.02370   0.02420
     Eigenvalues ---    0.02495   0.02538   0.02548   0.02587   0.02662
     Eigenvalues ---    0.02710   0.02788   0.02872   0.02883   0.02913
     Eigenvalues ---    0.02948   0.02961   0.03428   0.05558   0.05751
     Eigenvalues ---    0.06008   0.07911   0.09609   0.10533   0.10697
     Eigenvalues ---    0.11138   0.11169   0.11175   0.11386   0.11584
     Eigenvalues ---    0.11774   0.12077   0.12207   0.12222   0.12230
     Eigenvalues ---    0.12338   0.12472   0.12579   0.12666   0.13314
     Eigenvalues ---    0.14501   0.14576   0.15564   0.17164   0.18075
     Eigenvalues ---    0.18421   0.18635   0.18796   0.19241   0.19273
     Eigenvalues ---    0.19484   0.19540   0.19796   0.19962   0.20096
     Eigenvalues ---    0.20854   0.21685   0.22843   0.24409   0.24924
     Eigenvalues ---    0.25967   0.26861   0.27990   0.28645   0.29173
     Eigenvalues ---    0.32330   0.32651   0.33104   0.33631   0.34186
     Eigenvalues ---    0.34668   0.35824   0.36030   0.36078   0.36106
     Eigenvalues ---    0.36156   0.36160   0.36247   0.36268   0.36294
     Eigenvalues ---    0.36312   0.36453   0.36510   0.36807   0.40053
     Eigenvalues ---    0.42063   0.42288   0.42347   0.42529   0.42593
     Eigenvalues ---    0.42630   0.47348   0.47441   0.47768   0.47791
     Eigenvalues ---    0.48025   0.48223   0.51577   0.51622   0.51711
     Eigenvalues ---    0.55258   0.56307   0.79028   1.02231   1.69203
 RFO step:  Lambda=-2.17751601D-02 EMin=-2.02263841D-02
 I=     1 Eig=   -2.02D-02 Dot1= -1.01D-03
 I=     1 Stepn= -1.77D-01 RXN=   1.77D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.01D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  1.77D-01 in eigenvector direction(s).  Step.Grad= -4.54D-05.
 Quartic linear search produced a step of -0.65018.
 Iteration  1 RMS(Cart)=  0.14994781 RMS(Int)=  0.00480519
 Iteration  2 RMS(Cart)=  0.02680658 RMS(Int)=  0.00009836
 Iteration  3 RMS(Cart)=  0.00023797 RMS(Int)=  0.00004235
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00004235
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62701   0.00032   0.00086  -0.00027   0.00060   2.62761
    R2        2.62752  -0.00033   0.00061  -0.00021   0.00040   2.62792
    R3        2.04931  -0.00003  -0.00004  -0.00002  -0.00006   2.04926
    R4        2.62468  -0.00003   0.00095  -0.00021   0.00075   2.62543
    R5        2.04957  -0.00004  -0.00003   0.00001  -0.00002   2.04955
    R6        2.63731   0.00006  -0.00164   0.00029  -0.00135   2.63596
    R7        2.04828  -0.00003   0.00016  -0.00004   0.00012   2.04840
    R8        2.63332  -0.00128  -0.00398   0.00107  -0.00293   2.63040
    R9        2.89960   0.00018  -0.00583   0.00088  -0.00495   2.89466
   R10        2.62402   0.00021  -0.00341   0.00116  -0.00226   2.62176
   R11        4.02794  -0.00036   0.00460   0.00325   0.00785   4.03579
   R12        2.04740   0.00048   0.00060  -0.00043   0.00018   2.04757
   R13        4.14125   0.00017  -0.06925   0.00529  -0.06397   4.07728
   R14        2.37044   0.00250   0.00686  -0.00027   0.00659   2.37703
   R15        2.34905  -0.00171  -0.00421   0.00060  -0.00361   2.34544
   R16        2.54571  -0.00100   0.00167  -0.00197  -0.00031   2.54541
   R17        2.84497  -0.00067  -0.00500  -0.00050  -0.00550   2.83948
   R18        3.45444  -0.00355  -0.02308   0.00688  -0.01620   3.43824
   R19        2.64422  -0.00009   0.00027   0.00007   0.00034   2.64456
   R20        2.64153  -0.00012  -0.00001  -0.00020  -0.00022   2.64132
   R21        2.62704  -0.00065  -0.00062  -0.00047  -0.00109   2.62594
   R22        2.04997  -0.00005  -0.00032   0.00009  -0.00022   2.04975
   R23        2.62948  -0.00037  -0.00003   0.00033   0.00030   2.62978
   R24        2.04885   0.00021   0.00012   0.00033   0.00045   2.04929
   R25        2.63126   0.00010   0.00021   0.00043   0.00064   2.63190
   R26        2.05059  -0.00016  -0.00037   0.00009  -0.00028   2.05031
   R27        2.62857  -0.00027  -0.00085  -0.00013  -0.00098   2.62759
   R28        2.05057  -0.00014  -0.00029   0.00004  -0.00025   2.05032
   R29        2.05000  -0.00009  -0.00010   0.00001  -0.00009   2.04992
   R30        2.63349  -0.00002   0.00099  -0.00022   0.00077   2.63426
   R31        2.62431  -0.00064  -0.00085  -0.00008  -0.00093   2.62338
   R32        2.05007   0.00008   0.00011   0.00006   0.00017   2.05024
   R33        2.63397   0.00012  -0.00122  -0.00033  -0.00155   2.63242
   R34        3.36247   0.00026   0.00322  -0.00076   0.00246   3.36493
   R35        2.62493  -0.00029   0.00054   0.00067   0.00121   2.62614
   R36        2.04932   0.00014   0.00010   0.00018   0.00028   2.04960
   R37        2.63774   0.00006  -0.00096  -0.00042  -0.00139   2.63635
   R38        2.05226  -0.00017  -0.00029   0.00014  -0.00014   2.05212
   R39        2.63992   0.00020   0.00082   0.00018   0.00099   2.64091
   R40        2.84261  -0.00023  -0.00001   0.00018   0.00017   2.84278
   R41        2.05176  -0.00006  -0.00003   0.00006   0.00003   2.05179
   R42        2.06583  -0.00001   0.00006  -0.00001   0.00005   2.06589
   R43        2.06952  -0.00005  -0.00006   0.00005  -0.00002   2.06950
   R44        2.06376  -0.00003  -0.00003   0.00001  -0.00002   2.06374
    A1        2.09309  -0.00015   0.00099  -0.00067   0.00032   2.09341
    A2        2.10482   0.00008  -0.00131   0.00030  -0.00100   2.10382
    A3        2.08527   0.00007   0.00031   0.00036   0.00068   2.08595
    A4        2.09165   0.00014   0.00219  -0.00019   0.00200   2.09365
    A5        2.09714  -0.00009  -0.00180   0.00021  -0.00159   2.09555
    A6        2.09439  -0.00005  -0.00040  -0.00003  -0.00044   2.09395
    A7        2.12174  -0.00007  -0.00488   0.00101  -0.00387   2.11787
    A8        2.11028  -0.00003  -0.00020   0.00008  -0.00011   2.11016
    A9        2.05116   0.00010   0.00508  -0.00111   0.00398   2.05514
   A10        2.04501  -0.00034   0.00161  -0.00026   0.00134   2.04635
   A11        2.08820   0.00103   0.01036  -0.00243   0.00794   2.09614
   A12        2.14987  -0.00069  -0.01192   0.00266  -0.00924   2.14062
   A13        2.13553   0.00091   0.00513  -0.00167   0.00345   2.13898
   A14        2.11020  -0.00136  -0.01219   0.00669  -0.00548   2.10472
   A15        2.03744   0.00044   0.00698  -0.00497   0.00203   2.03948
   A16        2.07905  -0.00048  -0.00525   0.00163  -0.00363   2.07542
   A17        2.09959  -0.00008   0.00229  -0.00148   0.00082   2.10041
   A18        2.10454   0.00056   0.00296  -0.00016   0.00281   2.10736
   A19        1.84728  -0.00799  -0.00912   0.03703   0.02792   1.87519
   A20        2.00734   0.00027  -0.00406   0.00090  -0.00317   2.00418
   A21        2.04170   0.00082   0.00787  -0.00077   0.00709   2.04879
   A22        2.23398  -0.00108  -0.00380  -0.00015  -0.00395   2.23003
   A23        2.07377   0.00152   0.03342   0.01820   0.05162   2.12539
   A24        1.99313   0.00158   0.01958   0.00042   0.02001   2.01314
   A25        2.41796  -0.00410  -0.03669  -0.01119  -0.04789   2.37007
   A26        1.87163   0.00246   0.01690   0.01115   0.02806   1.89969
   A27        2.12089  -0.00029   0.00115  -0.00001   0.00115   2.12204
   A28        2.09660  -0.00056  -0.00351   0.00058  -0.00292   2.09368
   A29        2.06555   0.00085   0.00243  -0.00060   0.00183   2.06738
   A30        2.10874  -0.00060  -0.00194   0.00047  -0.00148   2.10727
   A31        2.08701   0.00035   0.00060  -0.00058   0.00003   2.08704
   A32        2.08733   0.00025   0.00131   0.00012   0.00144   2.08877
   A33        2.11000  -0.00048  -0.00127   0.00042  -0.00085   2.10915
   A34        2.07690   0.00046   0.00165  -0.00026   0.00140   2.07830
   A35        2.09627   0.00002  -0.00041  -0.00016  -0.00056   2.09571
   A36        2.09919   0.00000  -0.00008   0.00006  -0.00002   2.09916
   A37        2.08846  -0.00012   0.00001   0.00004   0.00005   2.08851
   A38        2.09554   0.00012   0.00007  -0.00010  -0.00002   2.09551
   A39        2.09810  -0.00015  -0.00071  -0.00006  -0.00076   2.09734
   A40        2.08856   0.00003   0.00034   0.00000   0.00034   2.08890
   A41        2.09652   0.00013   0.00036   0.00005   0.00041   2.09693
   A42        2.08464   0.00038   0.00155  -0.00030   0.00125   2.08588
   A43        2.09875  -0.00017  -0.00066   0.00001  -0.00066   2.09809
   A44        2.09979  -0.00021  -0.00089   0.00029  -0.00060   2.09919
   A45        2.09534  -0.00029  -0.00046  -0.00010  -0.00057   2.09477
   A46        2.09384   0.00018   0.00035   0.00039   0.00073   2.09458
   A47        2.09365   0.00011   0.00008  -0.00028  -0.00020   2.09345
   A48        2.08271   0.00069   0.00149  -0.00049   0.00101   2.08371
   A49        2.11594  -0.00140  -0.00519   0.00529   0.00011   2.11605
   A50        2.08368   0.00070   0.00335  -0.00478  -0.00142   2.08226
   A51        2.09743  -0.00054  -0.00182   0.00075  -0.00108   2.09636
   A52        2.09275   0.00041   0.00170  -0.00030   0.00140   2.09416
   A53        2.09277   0.00013  -0.00002  -0.00043  -0.00044   2.09233
   A54        2.11317  -0.00004   0.00113  -0.00024   0.00088   2.11405
   A55        2.08311  -0.00004  -0.00160  -0.00017  -0.00177   2.08134
   A56        2.08676   0.00008   0.00035   0.00040   0.00075   2.08750
   A57        2.06205   0.00032   0.00006  -0.00058  -0.00051   2.06154
   A58        2.10546  -0.00023  -0.00056   0.00073   0.00017   2.10563
   A59        2.11557  -0.00009   0.00052  -0.00014   0.00039   2.11595
   A60        2.11509  -0.00015  -0.00056   0.00078   0.00022   2.11531
   A61        2.08282   0.00001   0.00015  -0.00051  -0.00036   2.08246
   A62        2.08527   0.00013   0.00042  -0.00027   0.00015   2.08541
   A63        1.85745   0.00520   0.00483  -0.02034  -0.01551   1.84193
   A64        1.93777  -0.00011  -0.00086   0.00045  -0.00041   1.93735
   A65        1.93176  -0.00010   0.00017   0.00035   0.00052   1.93228
   A66        1.94244   0.00010   0.00078  -0.00026   0.00053   1.94297
   A67        1.87436   0.00007   0.00002  -0.00014  -0.00011   1.87424
   A68        1.89292   0.00002  -0.00010  -0.00031  -0.00041   1.89251
   A69        1.88222   0.00003  -0.00003  -0.00012  -0.00015   1.88208
    D1        0.01262  -0.00018   0.00373   0.00251   0.00624   0.01886
    D2       -3.13439  -0.00003   0.00130   0.00041   0.00170  -3.13269
    D3       -3.13166  -0.00023   0.00255   0.00236   0.00493  -3.12674
    D4        0.00451  -0.00007   0.00012   0.00026   0.00039   0.00490
    D5       -0.00424   0.00000   0.00339   0.00087   0.00428   0.00005
    D6        3.14036  -0.00038  -0.00270   0.00192  -0.00075   3.13961
    D7        3.14002   0.00005   0.00456   0.00102   0.00558  -3.13759
    D8        0.00143  -0.00034  -0.00153   0.00207   0.00055   0.00198
    D9       -0.00085   0.00007  -0.00566  -0.00153  -0.00721  -0.00806
   D10        3.13575   0.00017  -0.00551  -0.00321  -0.00873   3.12702
   D11       -3.13704  -0.00008  -0.00323   0.00057  -0.00267  -3.13971
   D12       -0.00043   0.00002  -0.00308  -0.00111  -0.00419  -0.00462
   D13       -0.01861   0.00022   0.00037  -0.00278  -0.00240  -0.02101
   D14        3.10794   0.00021   0.00500  -0.00476   0.00022   3.10816
   D15        3.12781   0.00011   0.00024  -0.00116  -0.00091   3.12689
   D16       -0.02883   0.00010   0.00486  -0.00314   0.00171  -0.02712
   D17        0.02744  -0.00039   0.00722   0.00629   0.01351   0.04095
   D18       -3.10874   0.00049   0.01584  -0.00425   0.01165  -3.09709
   D19       -3.09853  -0.00039   0.00230   0.00839   0.01065  -3.08788
   D20        0.04848   0.00048   0.01092  -0.00215   0.00879   0.05727
   D21       -2.93524   0.00013  -0.02808   0.01183  -0.01626  -2.95150
   D22        0.18831   0.00030  -0.02793   0.01043  -0.01750   0.17080
   D23        0.19036   0.00013  -0.02309   0.00970  -0.01338   0.17698
   D24       -2.96928   0.00029  -0.02294   0.00830  -0.01463  -2.98391
   D25       -0.01642   0.00028  -0.00906  -0.00543  -0.01451  -0.03093
   D26        3.12216   0.00067  -0.00295  -0.00649  -0.00946   3.11270
   D27        3.11997  -0.00056  -0.01754   0.00473  -0.01274   3.10723
   D28       -0.02464  -0.00018  -0.01142   0.00367  -0.00769  -0.03232
   D29        2.97264   0.00144  -0.04249  -0.03769  -0.08021   2.89243
   D30       -0.16384   0.00226  -0.03433  -0.04767  -0.08197  -0.24581
   D31       -1.07661   0.01358   0.15649   0.04862   0.20511  -0.87151
   D32        3.13884   0.00071  -0.02467   0.01562  -0.00922   3.12962
   D33        0.03563   0.00320  -0.01816  -0.00012  -0.01811   0.01752
   D34        2.17975   0.00059   0.02056  -0.00335   0.01698   2.19673
   D35       -0.94335   0.00060   0.01448  -0.00143   0.01282  -0.93053
   D36       -0.98845  -0.00128   0.01449   0.00713   0.02186  -0.96659
   D37        2.17164  -0.00127   0.00842   0.00905   0.01770   2.18934
   D38       -0.53462  -0.00278  -0.07047  -0.06280  -0.13345  -0.66807
   D39        2.64363  -0.00040  -0.06442  -0.07771  -0.14195   2.50168
   D40       -3.10430   0.00000  -0.00455   0.00319  -0.00135  -3.10565
   D41        0.02205  -0.00001  -0.00624   0.00411  -0.00213   0.01992
   D42        0.01912  -0.00002   0.00139   0.00131   0.00270   0.02182
   D43       -3.13772  -0.00003  -0.00031   0.00223   0.00192  -3.13580
   D44        3.11278  -0.00001   0.00452  -0.00306   0.00146   3.11424
   D45       -0.03388  -0.00003   0.00107  -0.00251  -0.00143  -0.03531
   D46       -0.01090   0.00001  -0.00136  -0.00121  -0.00257  -0.01346
   D47        3.12563  -0.00000  -0.00480  -0.00066  -0.00546   3.12017
   D48       -0.01531   0.00000  -0.00100  -0.00057  -0.00156  -0.01687
   D49        3.12471   0.00002  -0.00009  -0.00035  -0.00044   3.12427
   D50        3.14153   0.00002   0.00071  -0.00148  -0.00077   3.14077
   D51       -0.00163   0.00003   0.00161  -0.00126   0.00036  -0.00128
   D52       -0.00120   0.00001   0.00093   0.00036   0.00129   0.00009
   D53        3.13741  -0.00002  -0.00140   0.00027  -0.00113   3.13628
   D54       -3.13767   0.00002   0.00440  -0.00020   0.00421  -3.13346
   D55        0.00094  -0.00001   0.00207  -0.00028   0.00179   0.00273
   D56        0.00283   0.00003   0.00057  -0.00032   0.00024   0.00307
   D57       -3.13425   0.00001   0.00107   0.00034   0.00141  -3.13284
   D58       -3.13718   0.00001  -0.00034  -0.00055  -0.00088  -3.13806
   D59        0.00892  -0.00001   0.00016   0.00012   0.00028   0.00920
   D60        0.00534  -0.00003  -0.00052   0.00043  -0.00010   0.00525
   D61       -3.14076  -0.00001  -0.00102  -0.00024  -0.00127   3.14116
   D62       -3.13325  -0.00000   0.00182   0.00051   0.00233  -3.13092
   D63        0.00384   0.00002   0.00131  -0.00016   0.00116   0.00499
   D64       -0.03666  -0.00011  -0.00444   0.00328  -0.00116  -0.03782
   D65       -3.13363   0.00016   0.00358   0.00276   0.00637  -3.12726
   D66        3.13374  -0.00006  -0.00308   0.00312   0.00004   3.13378
   D67        0.03678   0.00021   0.00494   0.00260   0.00757   0.04435
   D68        0.01813   0.00010   0.00568   0.00067   0.00637   0.02450
   D69       -3.11965   0.00008   0.00335  -0.00059   0.00276  -3.11689
   D70        3.13091   0.00005   0.00433   0.00084   0.00518   3.13609
   D71       -0.00686   0.00003   0.00199  -0.00043   0.00157  -0.00529
   D72        0.02786  -0.00000  -0.00117  -0.00515  -0.00633   0.02153
   D73       -3.13655  -0.00018  -0.00704  -0.00440  -0.01145   3.13519
   D74        3.12565  -0.00032  -0.00932  -0.00438  -0.01367   3.11199
   D75       -0.03875  -0.00050  -0.01519  -0.00363  -0.01879  -0.05754
   D76       -1.08773  -0.00093   0.06373   0.07535   0.13908  -0.94865
   D77        2.09852  -0.00065   0.07181   0.07472   0.14654   2.24506
   D78       -0.00020   0.00012   0.00566   0.00315   0.00882   0.00862
   D79        3.12216  -0.00003  -0.00024   0.00224   0.00200   3.12416
   D80       -3.11898   0.00030   0.01150   0.00239   0.01391  -3.10507
   D81        0.00338   0.00014   0.00560   0.00148   0.00709   0.01047
   D82       -0.01835  -0.00012  -0.00439   0.00077  -0.00362  -0.02197
   D83        3.13881  -0.00015  -0.00695   0.00001  -0.00694   3.13187
   D84       -3.14067   0.00004   0.00156   0.00169   0.00325  -3.13741
   D85        0.01649   0.00000  -0.00100   0.00093  -0.00007   0.01643
   D86        0.00939   0.00001  -0.00131  -0.00268  -0.00399   0.00540
   D87       -3.13603   0.00003   0.00103  -0.00141  -0.00037  -3.13640
   D88        3.13532   0.00004   0.00126  -0.00190  -0.00065   3.13467
   D89       -0.01010   0.00006   0.00360  -0.00063   0.00297  -0.00713
   D90       -0.75530   0.00004   0.00175   0.00082   0.00258  -0.75272
   D91        1.32461  -0.00001   0.00134   0.00117   0.00251   1.32712
   D92       -2.86573   0.00003   0.00193   0.00108   0.00302  -2.86272
   D93        2.40234   0.00000  -0.00088   0.00004  -0.00084   2.40150
   D94       -1.80093  -0.00005  -0.00130   0.00039  -0.00091  -1.80184
   D95        0.29191  -0.00001  -0.00070   0.00030  -0.00040   0.29151
         Item               Value     Threshold  Converged?
 Maximum Force            0.013580     0.000450     NO 
 RMS     Force            0.001347     0.000300     NO 
 Maximum Displacement     0.585419     0.001800     NO 
 RMS     Displacement     0.157367     0.001200     NO 
 Predicted change in Energy=-1.290058D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.754518   -3.119747    2.028449
      2          6           0       -2.111312   -3.156710    2.330372
      3          6           0       -3.024652   -2.520602    1.498877
      4          6           0       -2.610443   -1.829411    0.360278
      5          6           0       -1.242742   -1.781757    0.106039
      6          6           0       -0.311607   -2.427089    0.906878
      7          1           0       -0.034773   -3.624563    2.663344
      8          1           0       -2.458099   -3.689383    3.209178
      9          1           0       -4.086967   -2.551015    1.712290
     10          1           0        0.744359   -2.392504    0.666519
     11         53           0       -0.484925   -0.684496   -1.562111
     12          6           0       -3.645395   -1.175488   -0.560390
     13          8           0       -3.191089   -0.767342   -1.660053
     14          8           0       -4.818283   -1.126964   -0.157345
     15          6           0        1.642650   -0.464495   -1.278779
     16          6           0        2.161152   -0.015196   -0.119634
     17          6           0        3.660848    0.066392   -0.074678
     18          6           0        4.320419    1.251886    0.268834
     19          6           0        4.430845   -1.054665   -0.397126
     20          6           0        5.708349    1.319592    0.263646
     21          1           0        3.740790    2.131447    0.527552
     22          6           0        5.820984   -0.990646   -0.392993
     23          1           0        3.930359   -1.984146   -0.645292
     24          6           0        6.464810    0.197517   -0.065670
     25          1           0        6.201395    2.252190    0.517302
     26          1           0        6.400280   -1.873727   -0.641520
     27          1           0        7.548337    0.249244   -0.061516
     28          6           0       -0.001945    2.474865    0.233077
     29          6           0       -0.001064    1.400009    1.120714
     30          6           0       -1.179998    1.055032    1.777678
     31          6           0       -2.349902    1.762302    1.528003
     32          6           0       -2.374042    2.817169    0.615333
     33          6           0       -1.180217    3.162502   -0.023860
     34          1           0        0.912282    2.756865   -0.278546
     35          1           0       -1.191750    0.216775    2.465824
     36          1           0       -3.264640    1.471065    2.035631
     37          1           0       -1.172620    3.983172   -0.734721
     38         16           0        1.495572    0.508937    1.490533
     39          6           0       -3.649430    3.567405    0.344140
     40          1           0       -4.494792    2.881003    0.247470
     41          1           0       -3.877481    4.253623    1.166583
     42          1           0       -3.576390    4.156512   -0.572517
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390472   0.000000
     3  C    2.406850   1.389319   0.000000
     4  C    2.809310   2.427370   1.394892   0.000000
     5  C    2.392539   2.755462   2.379306   1.391947   0.000000
     6  C    1.390636   2.407825   2.778457   2.437343   1.387375
     7  H    1.084420   2.154478   3.393242   3.893683   3.375639
     8  H    2.149603   1.084575   2.147594   3.405721   3.840001
     9  H    3.395383   2.156874   1.083966   2.128091   3.355804
    10  H    2.151829   3.392238   3.861952   3.415488   2.153073
    11  I    4.346867   4.889622   4.380770   3.086136   2.135648
    12  C    4.340438   3.825592   2.536777   1.531786   2.566015
    13  O    5.007568   4.774776   3.616692   2.355181   2.818541
    14  O    5.026237   4.199559   2.811123   2.374009   3.644533
    15  C    4.871811   5.862271   5.807466   4.757973   3.460980
    16  C    4.770077   5.841711   5.982408   5.127360   3.841635
    17  C    5.836958   7.034947   7.339246   6.566000   5.243425
    18  C    6.925490   8.065533   8.348338   7.585487   6.338632
    19  C    6.085719   7.393082   7.831235   7.124159   5.742075
    20  C    8.036847   9.244227   9.619678   8.895385   7.613204
    21  H    7.073579   8.090851   8.267783   7.486958   6.350309
    22  C    7.323502   8.661978   9.174160   8.506463   7.125385
    23  H    5.512401   6.836028   7.297769   6.619457   5.231294
    24  C    8.216343   9.515342   9.994292   9.308604   7.959483
    25  H    8.917735  10.081891  10.433743   9.712499   8.476853
    26  H    7.737728   9.106338   9.686542   9.066350   7.680045
    27  H    9.200840  10.518102  11.040606  10.377839   9.024196
    28  C    5.923631   6.368886   5.974420   5.034604   4.435599
    29  C    4.671174   5.165279   4.965509   4.220933   3.562999
    30  C    4.203891   4.348745   4.033068   3.517842   3.293279
    31  C    5.160436   4.989729   4.335828   3.785746   3.975945
    32  C    6.314010   6.220741   5.449381   4.659576   4.763333
    33  C    6.622676   6.807480   6.165901   5.206947   4.946360
    34  H    6.529549   7.135750   6.819848   5.818214   5.038960
    35  H    3.393353   3.499192   3.433329   3.260812   3.092785
    36  H    5.232238   4.778424   4.034738   3.758714   4.288619
    37  H    7.632913   7.826484   7.121661   6.087075   5.826336
    38  S    4.303441   5.210749   5.441562   4.858468   3.829160
    39  C    7.478998   7.178067   6.227969   5.495942   5.870466
    40  H    7.291813   6.817143   5.736259   5.074594   5.686578
    41  H    8.053713   7.706283   6.835778   6.265686   6.670264
    42  H    8.226295   8.003526   7.012770   6.134691   6.416338
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.143772   0.000000
     8  H    3.391372   2.484884   0.000000
     9  H    3.862304   4.298522   2.487925   0.000000
    10  H    1.083528   2.472312   4.289843   4.945753   0.000000
    11  I    3.026974   5.167312   5.973940   5.213473   3.065163
    12  C    3.851431   5.424669   4.683907   2.692979   4.717667
    13  O    4.199441   6.067768   5.725820   3.918773   4.851994
    14  O    4.809680   6.089028   4.844578   2.461357   5.763968
    15  C    3.528171   5.323544   6.881701   6.791802   2.882418
    16  C    3.603539   5.059110   6.776292   6.987512   2.876966
    17  C    4.791794   5.897248   7.895003   8.370945   3.886058
    18  C    5.949590   6.962839   8.888761   9.339688   5.121321
    19  C    5.106351   5.992713   8.210038   8.901788   4.063414
    20  C    7.119778   7.949005  10.022818  10.631481   6.211534
    21  H    6.111142   7.207506   8.916244   9.197980   5.428079
    22  C    6.431306   7.111160   9.423483  10.248632   5.372140
    23  H    4.538690   5.418516   7.653573   8.375981   3.469611
    24  C    7.331728   8.018753  10.268931  11.047877   6.322015
    25  H    8.029110   8.833545  10.841372  11.417056   7.167614
    26  H    6.910367   7.442947   9.828294  10.769470   5.828339
    27  H    8.359382   8.940626  11.240062  12.098270   7.335051
    28  C    4.957726   6.565843   7.272401   6.643413   4.943290
    29  C    3.845626   5.256155   6.024999   5.714469   3.891670
    30  C    3.692907   4.898424   5.117833   4.632312   4.101625
    31  C    4.700153   5.972198   5.706043   4.653607   5.251573
    32  C    5.642772   7.152793   7.005021   5.740630   6.071881
    33  C    5.732737   7.389003   7.683348   6.641361   5.919350
    34  H    5.456785   7.090434   8.067081   7.558406   5.238066
    35  H    3.192958   4.016652   4.173043   4.075630   3.714075
    36  H    5.018973   6.065600   5.353312   4.117997   5.733560
    37  H    6.672902   8.409469   8.722092   7.561539   6.803493
    38  S    3.496683   4.561060   6.017570   6.370026   3.108324
    39  C    6.884162   8.376686   7.892318   6.284770   7.411466
    40  H    6.790412   8.249280   7.489313   5.640819   7.445414
    41  H    7.577256   8.892273   8.323352   6.829698   8.110640
    42  H    7.496080   9.141060   8.781222   7.104361   7.943154
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.351580   0.000000
    13  O    2.709203   1.257870   0.000000
    14  O    4.576804   1.241155   2.243929   0.000000
    15  C    2.157604   5.383774   4.858201   6.590913   0.000000
    16  C    3.087139   5.937722   5.620062   7.067529   1.346971
    17  C    4.468078   7.426936   7.082201   8.563094   2.409320
    18  C    5.494840   8.368629   8.013778   9.452853   3.537162
    19  C    5.065473   8.078794   7.731198   9.252518   2.983227
    20  C    6.760651   9.715812   9.341087  10.815399   4.700207
    21  H    5.491165   8.165487   7.825570   9.183902   3.795251
    22  C    6.420674   9.469663   9.103448  10.642749   4.303478
    23  H    4.693014   7.619265   7.295572   8.804067   2.818556
    24  C    7.163526  10.214996   9.834094  11.360935   5.016286
    25  H    7.593086  10.481874  10.103327  11.545871   5.602538
    26  H    7.047539  10.070239   9.708545  11.253809   5.002707
    27  H    8.225385  11.295060  10.905230  12.443328   6.071926
    28  C    3.665724   5.218179   4.926103   6.026832   3.691915
    29  C    3.431738   4.768694   4.754612   5.587899   3.454813
    30  C    3.829265   4.064476   4.379900   4.662888   4.429247
    31  C    4.360478   3.830183   4.155767   4.157061   5.364431
    32  C    4.535601   4.352008   4.323618   4.703991   5.521847
    33  C    4.201076   5.018279   4.707909   5.626086   4.764295
    34  H    3.929718   6.026214   5.582674   6.923740   3.451240
    35  H    4.187618   4.137239   4.689212   4.673156   4.745524
    36  H    5.031601   3.726734   4.321338   3.738008   6.230024
    37  H    4.790054   5.723354   5.243839   6.303785   5.291831
    38  S    3.829528   5.785596   5.789635   6.727290   2.939097
    39  C    5.632632   4.828377   4.797593   4.863620   6.848080
    40  H    5.662720   4.222468   4.318415   4.041326   7.154718
    41  H    6.583329   5.701890   5.802681   5.620374   7.662394
    42  H    5.828534   5.332461   5.057226   5.443324   7.006489
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.502586   0.000000
    18  C    2.533543   1.399440   0.000000
    19  C    2.511773   1.397725   2.403304   0.000000
    20  C    3.809353   2.424301   1.389590   2.775920   0.000000
    21  H    2.742659   2.152562   1.084680   3.388585   2.144771
    22  C    3.797446   2.425869   2.778248   1.391618   2.404384
    23  H    2.698736   2.145447   3.385215   1.084440   3.860325
    24  C    4.309250   2.807041   2.412882   2.411397   1.392743
    25  H    4.676568   3.403312   2.144858   3.860869   1.084977
    26  H    4.657972   3.404388   3.863162   2.146920   3.390484
    27  H    5.393984   3.891809   3.396156   3.395816   2.153353
    28  C    3.317198   4.394487   4.492192   5.701260   5.826067
    29  C    2.866434   4.076407   4.407137   5.288769   5.773944
    30  C    3.988542   5.276592   5.707009   6.376689   7.057735
    31  C    5.120920   6.447776   6.807292   7.590781   8.168844
    32  C    5.397264   6.668042   6.883748   7.894470   8.227482
    33  C    4.612124   5.746685   5.830362   7.029071   7.136619
    34  H    3.044545   3.851600   3.765632   5.188652   5.036069
    35  H    4.240325   5.479459   6.023473   6.436351   7.326470
    36  H    6.024397   7.374883   7.791196   8.456838   9.147536
    37  H    5.242071   6.256135   6.216150   7.542717   7.445745
    38  S    1.819437   2.708164   3.166115   3.824126   4.462052
    39  C    6.842002   8.116198   8.299747   9.338300   9.624302
    40  H    7.268035   8.633672   8.964510   9.776093  10.321936
    41  H    7.506149   8.712063   8.776215   9.982555  10.065385
    42  H    7.108280   8.327937   8.456022   9.555257   9.744417
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862910   0.000000
    23  H    4.283644   2.150618   0.000000
    24  C    3.392975   1.390462   3.393974   0.000000
    25  H    2.463587   3.389592   4.945278   2.151958   0.000000
    26  H    4.947831   1.084980   2.472391   2.150772   4.290176
    27  H    4.288018   2.151965   4.291689   1.084769   2.482151
    28  C    3.769976   6.805016   6.009770   6.862543   6.213840
    29  C    3.858538   6.473235   5.479724   6.682890   6.289739
    30  C    5.189956   7.609886   6.420525   7.910522   7.583318
    31  C    6.183341   8.833591   7.628943   9.093267   8.624743
    32  C    6.153787   9.092559   8.024168   9.244006   8.594587
    33  C    5.058008   8.148725   7.279571   8.199959   7.457193
    34  H    3.006892   6.176754   5.632094   6.117692   5.372410
    35  H    5.634964   7.668711   6.384285   8.064226   7.911905
    36  H    7.196281   9.721461   8.419849  10.034919   9.618800
    37  H    5.400353   8.588721   7.852215   8.550388   7.677236
    38  S    2.932725   4.950314   4.087225   5.216520   5.111838
    39  C    7.530669  10.536031   9.447323  10.668737   9.939746
    40  H    8.274364  11.036988   9.769846  11.287694  10.718052
    41  H    7.934107  11.135298  10.156527  11.177363  10.296167
    42  H    7.671516  10.716161   9.698673  10.805380  10.020939
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482226   0.000000
    28  C    7.788688   7.876988   0.000000
    29  C    7.402703   7.727573   1.393993   0.000000
    30  C    8.478842   8.956325   2.406143   1.393017   0.000000
    31  C    9.720763  10.138592   2.774433   2.411262   1.389692
    32  C   10.028605  10.271610   2.426960   2.809765   2.425266
    33  C    9.121899   9.201964   1.388231   2.409737   2.772538
    34  H    7.189733   7.097358   1.084939   2.152483   3.391449
    35  H    8.465501   9.098220   3.391129   2.151068   1.084600
    36  H   10.571918  11.082028   3.860310   3.390140   2.141344
    37  H    9.573962   9.510547   2.140584   3.389382   3.858264
    38  S    5.854819   6.253980   2.772837   1.780644   2.745787
    39  C   11.470576  11.686092   3.809216   4.314076   3.803307
    40  H   11.920586  12.331204   4.511189   4.811392   4.082103
    41  H   12.101489  12.169330   4.365226   4.813713   4.228574
    42  H   11.657722  11.802009   4.031572   4.821649   4.570042
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.395097   0.000000
    33  C    2.395204   1.397511   0.000000
    34  H    3.859354   3.406255   2.146615   0.000000
    35  H    2.146969   3.403554   3.856936   4.290753   0.000000
    36  H    1.085933   2.149979   3.383382   4.945237   2.460728
    37  H    3.382037   2.150726   1.085763   2.461450   4.942630
    38  S    4.044750   4.589970   4.061359   2.919426   2.873717
    39  C    2.519663   1.504332   2.529107   4.674819   4.665667
    40  H    2.737117   2.153365   3.337554   5.434018   4.788454
    41  H    2.944623   2.151187   3.143713   5.222118   5.019693
    42  H    3.413019   2.156494   2.651551   4.711009   5.517205
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.285099   0.000000
    38  S    4.886966   4.913380   0.000000
    39  C    2.721001   2.733385   6.094218   0.000000
    40  H    2.588189   3.635424   6.561735   1.093220   0.000000
    41  H    2.978833   3.317285   6.557234   1.095132   1.763499
    42  H    3.756494   2.415464   6.579193   1.092082   1.772785
                   41         42
    41  H    0.000000
    42  H    1.767642   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.989501   -2.838827    2.122512
      2          6           0       -2.353418   -2.777125    2.385833
      3          6           0       -3.201698   -2.121915    1.501906
      4          6           0       -2.713937   -1.508729    0.347863
      5          6           0       -1.339721   -1.558366    0.132032
      6          6           0       -0.473466   -2.225236    0.986254
      7          1           0       -0.320711   -3.359578    2.798902
      8          1           0       -2.756857   -3.247890    3.275731
      9          1           0       -4.269073   -2.076080    1.685187
     10          1           0        0.588560   -2.267693    0.775701
     11         53           0       -0.469086   -0.585131   -1.557879
     12          6           0       -3.680025   -0.832019   -0.629434
     13          8           0       -3.171437   -0.501860   -1.731509
     14          8           0       -4.857687   -0.692211   -0.263331
     15          6           0        1.659932   -0.487141   -1.221828
     16          6           0        2.175177   -0.020943   -0.067916
     17          6           0        3.675293   -0.031928    0.017495
     18          6           0        4.400119    1.123664    0.330010
     19          6           0        4.380162   -1.212243   -0.234800
     20          6           0        5.789182    1.103668    0.362652
     21          1           0        3.871378    2.048429    0.534397
     22          6           0        5.770944   -1.235647   -0.192629
     23          1           0        3.827911   -2.118400   -0.458202
     24          6           0        6.480664   -0.077112    0.103143
     25          1           0        6.334065    2.013640    0.591187
     26          1           0        6.298856   -2.163454   -0.386702
     27          1           0        7.564784   -0.093490    0.136867
     28          6           0        0.167493    2.613276    0.116185
     29          6           0        0.075904    1.580448    1.047900
     30          6           0       -1.139755    1.339426    1.683965
     31          6           0       -2.254881    2.107233    1.370581
     32          6           0       -2.187110    3.120496    0.414024
     33          6           0       -0.957047    3.361715   -0.203872
     34          1           0        1.111183    2.814524   -0.379839
     35          1           0       -1.223483    0.534549    2.406128
     36          1           0       -3.199567    1.896632    1.862988
     37          1           0       -0.877986    4.148323   -0.948102
     38         16           0        1.502003    0.614102    1.498578
     39          6           0       -3.404141    3.936832    0.074251
     40          1           0       -4.288885    3.301369   -0.018187
     41          1           0       -3.609521    4.671433    0.860060
     42          1           0       -3.269166    4.479420   -0.863845
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2552845           0.1151276           0.1024755
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3369.5370908817 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3369.5010228150 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3369.4955954020 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.01D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  7.27D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Lowest energy guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999860   -0.007773    0.001880    0.014664 Ang=  -1.91 deg.
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999440    0.032242    0.004554    0.007703 Ang=   3.83 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38042163.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.22D-14 for    852.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.56D-15 for   2442    117.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.20D-14 for    852.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.60D-13 for   2328   1823.
 Error on total polarization charges =  0.06524
 SCF Done:  E(RwB97XD) =  -8316.25061069     A.U. after   17 cycles
            NFock= 17  Conv=0.62D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.41
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000146838    0.000136520   -0.000034129
      2        6          -0.000198438   -0.000080790   -0.000023708
      3        6           0.000164356   -0.000400555    0.000014284
      4        6           0.000288284    0.000783941    0.000075615
      5        6          -0.000046044    0.000835451    0.000506798
      6        6          -0.000018537   -0.000176683    0.000542446
      7        1           0.000001760   -0.000011616   -0.000007261
      8        1          -0.000036440   -0.000005570   -0.000028722
      9        1           0.000036176    0.000014284    0.000049295
     10        1           0.000067475    0.000277297    0.000372101
     11       53          -0.000656568   -0.000104839   -0.000237059
     12        6          -0.000500471   -0.000533705    0.000518525
     13        8          -0.000680419    0.000151977   -0.000590495
     14        8           0.000499710    0.000416539   -0.000077324
     15        6           0.001683271    0.000816277    0.001304624
     16        6           0.001282889    0.000617236    0.000022896
     17        6           0.000243354   -0.000065731   -0.000206245
     18        6          -0.000134287    0.000211658   -0.000347792
     19        6          -0.000156217   -0.000106858   -0.000030104
     20        6          -0.000207171   -0.000028899   -0.000006214
     21        1          -0.000001763    0.000018410    0.000104321
     22        6          -0.000004180    0.000028532    0.000062371
     23        1          -0.000003500   -0.000036110   -0.000097742
     24        6          -0.000036308   -0.000052219   -0.000009798
     25        1          -0.000041349   -0.000004412    0.000003397
     26        1          -0.000023111    0.000016168   -0.000000593
     27        1          -0.000012312    0.000010374   -0.000006648
     28        6           0.000041388   -0.000139936   -0.000230136
     29        6          -0.000083935    0.000685697   -0.000177756
     30        6          -0.000174453   -0.000428886   -0.000099845
     31        6          -0.000161744   -0.000391695   -0.000172335
     32        6           0.000184945    0.000127033    0.000079151
     33        6          -0.000194296   -0.000013069    0.000107672
     34        1          -0.000043426   -0.000055877   -0.000082774
     35        1          -0.000127940   -0.000319762   -0.000069671
     36        1           0.000045891    0.000056275    0.000005644
     37        1           0.000034740   -0.000048677   -0.000005788
     38       16          -0.001222144   -0.002189252   -0.001232609
     39        6           0.000000742   -0.000008678    0.000018063
     40        1          -0.000001048    0.000007581    0.000008406
     41        1           0.000020425    0.000002916   -0.000013888
     42        1           0.000023857   -0.000010348   -0.000006973
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002189252 RMS     0.000415591

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009500481 RMS     0.001247184
 Search for a local minimum.
 Step number   6 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    5    4    6
 ITU=  0 -1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00001   0.00323   0.00499   0.00657   0.01099
     Eigenvalues ---    0.01663   0.01698   0.01722   0.01740   0.01759
     Eigenvalues ---    0.01766   0.01823   0.01855   0.01932   0.02110
     Eigenvalues ---    0.02192   0.02306   0.02342   0.02380   0.02420
     Eigenvalues ---    0.02504   0.02541   0.02549   0.02590   0.02674
     Eigenvalues ---    0.02712   0.02788   0.02875   0.02885   0.02913
     Eigenvalues ---    0.02955   0.03015   0.03439   0.05558   0.05751
     Eigenvalues ---    0.06166   0.08070   0.09754   0.10534   0.10697
     Eigenvalues ---    0.11150   0.11169   0.11187   0.11387   0.11585
     Eigenvalues ---    0.11782   0.12098   0.12210   0.12223   0.12231
     Eigenvalues ---    0.12435   0.12478   0.12584   0.12683   0.14031
     Eigenvalues ---    0.14501   0.14578   0.15678   0.17174   0.18210
     Eigenvalues ---    0.18538   0.18698   0.18827   0.19242   0.19276
     Eigenvalues ---    0.19487   0.19542   0.19848   0.19974   0.20181
     Eigenvalues ---    0.20996   0.21706   0.22957   0.24488   0.25509
     Eigenvalues ---    0.26451   0.27564   0.28622   0.28723   0.29367
     Eigenvalues ---    0.32527   0.32922   0.33631   0.34186   0.34668
     Eigenvalues ---    0.35824   0.36027   0.36077   0.36105   0.36144
     Eigenvalues ---    0.36159   0.36245   0.36248   0.36270   0.36295
     Eigenvalues ---    0.36446   0.36493   0.36549   0.38646   0.40099
     Eigenvalues ---    0.42272   0.42290   0.42515   0.42581   0.42615
     Eigenvalues ---    0.46978   0.47377   0.47760   0.47788   0.48026
     Eigenvalues ---    0.48125   0.50645   0.51581   0.51623   0.51724
     Eigenvalues ---    0.55921   0.56281   0.79140   1.03314   2.09850
 RFO step:  Lambda=-8.05396057D-04 EMin=-6.13353361D-06
 Quartic linear search produced a step of -0.16835.
 Maximum step size (   0.071) exceeded in Quadratic search.
    -- Step size scaled by   0.947
 Iteration  1 RMS(Cart)=  0.12383674 RMS(Int)=  0.00293883
 Iteration  2 RMS(Cart)=  0.00995274 RMS(Int)=  0.00002256
 Iteration  3 RMS(Cart)=  0.00003956 RMS(Int)=  0.00001756
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001756
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62761  -0.00016   0.00012  -0.00041  -0.00029   2.62732
    R2        2.62792  -0.00019   0.00009  -0.00022  -0.00013   2.62779
    R3        2.04926   0.00000  -0.00000   0.00002   0.00002   2.04928
    R4        2.62543  -0.00026   0.00012   0.00003   0.00015   2.62558
    R5        2.04955  -0.00001  -0.00000   0.00009   0.00008   2.04963
    R6        2.63596   0.00031  -0.00020  -0.00006  -0.00025   2.63571
    R7        2.04840  -0.00002   0.00002  -0.00003  -0.00001   2.04839
    R8        2.63040   0.00058  -0.00054   0.00103   0.00049   2.63089
    R9        2.89466   0.00056  -0.00068   0.00206   0.00138   2.89604
   R10        2.62176   0.00065  -0.00050   0.00160   0.00110   2.62285
   R11        4.03579   0.00043  -0.00013   0.00615   0.00602   4.04181
   R12        2.04757  -0.00001   0.00013  -0.00042  -0.00029   2.04728
   R13        4.07728   0.00065  -0.00716   0.01327   0.00611   4.08339
   R14        2.37703   0.00032   0.00067  -0.00131  -0.00064   2.37639
   R15        2.34544  -0.00048  -0.00048   0.00143   0.00095   2.34639
   R16        2.54541  -0.00309   0.00048  -0.00220  -0.00172   2.54369
   R17        2.83948  -0.00040  -0.00037  -0.00172  -0.00209   2.83738
   R18        3.43824  -0.00184  -0.00325   0.00471   0.00146   3.43970
   R19        2.64456  -0.00016   0.00001  -0.00005  -0.00004   2.64452
   R20        2.64132  -0.00005   0.00003  -0.00025  -0.00022   2.64110
   R21        2.62594  -0.00024   0.00002  -0.00078  -0.00075   2.62519
   R22        2.04975   0.00004  -0.00004   0.00022   0.00018   2.04992
   R23        2.62978  -0.00009  -0.00006   0.00049   0.00043   2.63021
   R24        2.04929   0.00006  -0.00004   0.00029   0.00024   2.04954
   R25        2.63190   0.00008  -0.00005   0.00068   0.00062   2.63252
   R26        2.05031  -0.00003  -0.00005   0.00013   0.00008   2.05039
   R27        2.62759  -0.00000  -0.00006  -0.00013  -0.00019   2.62741
   R28        2.05032  -0.00002  -0.00003   0.00008   0.00005   2.05037
   R29        2.04992  -0.00001  -0.00001   0.00002   0.00001   2.04993
   R30        2.63426  -0.00010   0.00013   0.00006   0.00019   2.63445
   R31        2.62338  -0.00002  -0.00006  -0.00026  -0.00033   2.62305
   R32        2.05024  -0.00001  -0.00000  -0.00000  -0.00000   2.05024
   R33        2.63242   0.00033  -0.00006   0.00003  -0.00003   2.63239
   R34        3.36493   0.00022   0.00042   0.00070   0.00112   3.36605
   R35        2.62614  -0.00009  -0.00006   0.00081   0.00074   2.62688
   R36        2.04960   0.00020  -0.00002   0.00068   0.00066   2.05026
   R37        2.63635   0.00007  -0.00002  -0.00077  -0.00078   2.63557
   R38        2.05212  -0.00005  -0.00005  -0.00017  -0.00022   2.05189
   R39        2.64091  -0.00007   0.00004  -0.00021  -0.00017   2.64075
   R40        2.84278  -0.00005  -0.00003   0.00020   0.00017   2.84295
   R41        2.05179  -0.00003  -0.00001   0.00003   0.00001   2.05181
   R42        2.06589  -0.00001   0.00001  -0.00012  -0.00011   2.06577
   R43        2.06950  -0.00001  -0.00001   0.00009   0.00008   2.06958
   R44        2.06374   0.00000  -0.00000   0.00011   0.00011   2.06384
    A1        2.09341  -0.00002   0.00020  -0.00120  -0.00100   2.09241
    A2        2.10382   0.00001  -0.00017   0.00060   0.00043   2.10425
    A3        2.08595   0.00001  -0.00003   0.00059   0.00056   2.08651
    A4        2.09365  -0.00005   0.00023  -0.00041  -0.00018   2.09347
    A5        2.09555   0.00007  -0.00020   0.00063   0.00044   2.09598
    A6        2.09395  -0.00001  -0.00003  -0.00022  -0.00025   2.09370
    A7        2.11787   0.00047  -0.00061   0.00170   0.00108   2.11895
    A8        2.11016  -0.00027  -0.00003  -0.00051  -0.00055   2.10962
    A9        2.05514  -0.00019   0.00065  -0.00118  -0.00054   2.05460
   A10        2.04635  -0.00033   0.00019  -0.00042  -0.00023   2.04612
   A11        2.09614  -0.00124   0.00135  -0.00333  -0.00198   2.09416
   A12        2.14062   0.00157  -0.00153   0.00377   0.00224   2.14287
   A13        2.13898  -0.00037   0.00075  -0.00231  -0.00156   2.13742
   A14        2.10472   0.00060  -0.00224   0.00822   0.00599   2.11071
   A15        2.03948  -0.00024   0.00146  -0.00591  -0.00444   2.03504
   A16        2.07542   0.00032  -0.00075   0.00254   0.00179   2.07720
   A17        2.10041  -0.00032   0.00045  -0.00212  -0.00166   2.09875
   A18        2.10736   0.00000   0.00029  -0.00043  -0.00014   2.10721
   A19        1.87519  -0.00179  -0.00706   0.05299   0.04593   1.92112
   A20        2.00418   0.00121  -0.00052   0.00059   0.00006   2.00424
   A21        2.04879  -0.00046   0.00084  -0.00246  -0.00162   2.04717
   A22        2.23003  -0.00074  -0.00032   0.00178   0.00146   2.23149
   A23        2.12539  -0.00950  -0.00004  -0.00084  -0.00088   2.12451
   A24        2.01314   0.00295   0.00170  -0.00439  -0.00271   2.01043
   A25        2.37007  -0.00771  -0.00144  -0.01522  -0.01669   2.35338
   A26        1.89969   0.00473  -0.00035   0.02002   0.01964   1.91933
   A27        2.12204  -0.00027   0.00010  -0.00157  -0.00147   2.12057
   A28        2.09368  -0.00006  -0.00042   0.00161   0.00119   2.09487
   A29        2.06738   0.00033   0.00032  -0.00013   0.00019   2.06757
   A30        2.10727  -0.00018  -0.00025   0.00030   0.00005   2.10731
   A31        2.08704   0.00011   0.00015  -0.00054  -0.00039   2.08665
   A32        2.08877   0.00007   0.00010   0.00028   0.00038   2.08915
   A33        2.10915  -0.00019  -0.00019  -0.00000  -0.00019   2.10897
   A34        2.07830   0.00012   0.00019  -0.00030  -0.00011   2.07819
   A35        2.09571   0.00007  -0.00001   0.00031   0.00030   2.09600
   A36        2.09916   0.00002  -0.00002   0.00012   0.00011   2.09927
   A37        2.08851  -0.00004  -0.00001   0.00007   0.00006   2.08857
   A38        2.09551   0.00002   0.00002  -0.00019  -0.00017   2.09534
   A39        2.09734  -0.00004  -0.00005   0.00009   0.00003   2.09737
   A40        2.08890   0.00000   0.00003  -0.00008  -0.00004   2.08885
   A41        2.09693   0.00004   0.00002  -0.00001   0.00001   2.09695
   A42        2.08588   0.00006   0.00019  -0.00037  -0.00018   2.08571
   A43        2.09809  -0.00003  -0.00006  -0.00002  -0.00008   2.09801
   A44        2.09919  -0.00003  -0.00013   0.00039   0.00026   2.09945
   A45        2.09477  -0.00019  -0.00002   0.00014   0.00010   2.09487
   A46        2.09458   0.00012  -0.00003   0.00027   0.00024   2.09482
   A47        2.09345   0.00007   0.00005  -0.00035  -0.00029   2.09316
   A48        2.08371   0.00020   0.00022  -0.00038  -0.00019   2.08352
   A49        2.11605   0.00044  -0.00136   0.00592   0.00455   2.12060
   A50        2.08226  -0.00062   0.00111  -0.00594  -0.00484   2.07742
   A51        2.09636  -0.00011  -0.00029   0.00017  -0.00013   2.09622
   A52        2.09416   0.00012   0.00020   0.00063   0.00084   2.09499
   A53        2.09233  -0.00001   0.00007  -0.00088  -0.00081   2.09153
   A54        2.11405  -0.00010   0.00014   0.00025   0.00038   2.11443
   A55        2.08134   0.00007  -0.00012  -0.00010  -0.00021   2.08113
   A56        2.08750   0.00003  -0.00004  -0.00012  -0.00014   2.08736
   A57        2.06154   0.00014   0.00010  -0.00042  -0.00033   2.06120
   A58        2.10563  -0.00001  -0.00017   0.00125   0.00108   2.10670
   A59        2.11595  -0.00013   0.00007  -0.00078  -0.00070   2.11525
   A60        2.11531   0.00007  -0.00018   0.00063   0.00043   2.11574
   A61        2.08246  -0.00008   0.00010  -0.00088  -0.00078   2.08168
   A62        2.08541   0.00001   0.00008   0.00026   0.00034   2.08576
   A63        1.84193  -0.00245   0.00386  -0.01050  -0.00664   1.83530
   A64        1.93735   0.00002  -0.00015   0.00083   0.00068   1.93803
   A65        1.93228  -0.00001  -0.00004   0.00040   0.00036   1.93264
   A66        1.94297  -0.00004   0.00011  -0.00085  -0.00073   1.94223
   A67        1.87424   0.00001   0.00003   0.00012   0.00014   1.87439
   A68        1.89251   0.00001   0.00004  -0.00009  -0.00005   1.89246
   A69        1.88208   0.00001   0.00002  -0.00042  -0.00041   1.88167
    D1        0.01886  -0.00012  -0.00009   0.00044   0.00035   0.01921
    D2       -3.13269   0.00001   0.00005   0.00063   0.00067  -3.13201
    D3       -3.12674  -0.00016  -0.00017  -0.00105  -0.00122  -3.12795
    D4        0.00490  -0.00003  -0.00003  -0.00086  -0.00089   0.00401
    D5        0.00005  -0.00007   0.00016  -0.00140  -0.00124  -0.00119
    D6        3.13961  -0.00022  -0.00057  -0.00595  -0.00652   3.13309
    D7       -3.13759  -0.00003   0.00024   0.00007   0.00032  -3.13727
    D8        0.00198  -0.00018  -0.00049  -0.00448  -0.00496  -0.00298
    D9       -0.00806   0.00011  -0.00025   0.00280   0.00254  -0.00552
   D10        3.12702   0.00016   0.00004   0.00327   0.00331   3.13034
   D11       -3.13971  -0.00002  -0.00039   0.00261   0.00222  -3.13749
   D12       -0.00462   0.00003  -0.00009   0.00308   0.00299  -0.00163
   D13       -0.02101   0.00009   0.00050  -0.00488  -0.00438  -0.02539
   D14        3.10816   0.00010   0.00126  -0.00271  -0.00146   3.10670
   D15        3.12689   0.00005   0.00021  -0.00534  -0.00513   3.12177
   D16       -0.02712   0.00006   0.00097  -0.00317  -0.00221  -0.02933
   D17        0.04095  -0.00030  -0.00040   0.00384   0.00344   0.04439
   D18       -3.09709   0.00021   0.00214   0.00429   0.00645  -3.09064
   D19       -3.08788  -0.00029  -0.00120   0.00167   0.00046  -3.08742
   D20        0.05727   0.00022   0.00135   0.00212   0.00348   0.06074
   D21       -2.95150   0.00025  -0.00453   0.08108   0.07654  -2.87496
   D22        0.17080   0.00046  -0.00428   0.07660   0.07232   0.24312
   D23        0.17698   0.00025  -0.00372   0.08333   0.07961   0.25659
   D24       -2.98391   0.00045  -0.00348   0.07886   0.07538  -2.90852
   D25       -0.03093   0.00029   0.00010  -0.00081  -0.00072  -0.03165
   D26        3.11270   0.00044   0.00083   0.00376   0.00459   3.11729
   D27        3.10723  -0.00021  -0.00240  -0.00121  -0.00359   3.10364
   D28       -0.03232  -0.00006  -0.00166   0.00336   0.00172  -0.03061
   D29        2.89243  -0.00003   0.00250  -0.09545  -0.09295   2.79948
   D30       -0.24581   0.00046   0.00491  -0.09503  -0.09011  -0.33592
   D31       -0.87151   0.00839   0.00599   0.10800   0.11399  -0.75752
   D32        3.12962   0.00332  -0.00483   0.02875   0.02381  -3.12975
   D33        0.01752   0.00428  -0.00165   0.00784   0.00629   0.02381
   D34        2.19673   0.00033   0.00246  -0.00454  -0.00217   2.19456
   D35       -0.93053   0.00045   0.00159   0.00259   0.00409  -0.92644
   D36       -0.96659  -0.00059   0.00007   0.01037   0.01053  -0.95606
   D37        2.18934  -0.00046  -0.00080   0.01750   0.01679   2.20612
   D38       -0.66807   0.00107   0.00422  -0.08122  -0.07704  -0.74511
   D39        2.50168   0.00199   0.00722  -0.10093  -0.09368   2.40800
   D40       -3.10565   0.00007  -0.00095   0.00652   0.00557  -3.10008
   D41        0.01992   0.00012  -0.00126   0.00992   0.00866   0.02858
   D42        0.02182  -0.00006  -0.00009  -0.00050  -0.00059   0.02123
   D43       -3.13580  -0.00001  -0.00040   0.00291   0.00250  -3.13330
   D44        3.11424  -0.00007   0.00092  -0.00645  -0.00554   3.10871
   D45       -0.03531  -0.00004   0.00052  -0.00530  -0.00478  -0.04009
   D46       -0.01346   0.00006   0.00008   0.00047   0.00055  -0.01291
   D47        3.12017   0.00009  -0.00032   0.00163   0.00131   3.12147
   D48       -0.01687   0.00003   0.00000   0.00051   0.00051  -0.01636
   D49        3.12427   0.00002   0.00005   0.00054   0.00059   3.12487
   D50        3.14077  -0.00002   0.00031  -0.00289  -0.00258   3.13819
   D51       -0.00128  -0.00003   0.00036  -0.00285  -0.00250  -0.00378
   D52        0.00009  -0.00003   0.00002  -0.00045  -0.00043  -0.00034
   D53        3.13628  -0.00000  -0.00017   0.00014  -0.00003   3.13625
   D54       -3.13346  -0.00006   0.00043  -0.00162  -0.00119  -3.13465
   D55        0.00273  -0.00003   0.00023  -0.00103  -0.00079   0.00194
   D56        0.00307   0.00001   0.00011  -0.00048  -0.00037   0.00270
   D57       -3.13284  -0.00001   0.00004   0.00002   0.00006  -3.13279
   D58       -3.13806   0.00001   0.00006  -0.00052  -0.00046  -3.13852
   D59        0.00920  -0.00001  -0.00001  -0.00002  -0.00002   0.00918
   D60        0.00525  -0.00000  -0.00012   0.00045   0.00033   0.00558
   D61        3.14116   0.00002  -0.00005  -0.00005  -0.00010   3.14106
   D62       -3.13092  -0.00003   0.00008  -0.00015  -0.00007  -3.13099
   D63        0.00499  -0.00001   0.00015  -0.00064  -0.00050   0.00449
   D64       -0.03782   0.00029  -0.00095   0.01150   0.01055  -0.02727
   D65       -3.12726  -0.00018  -0.00014   0.02062   0.02051  -3.10675
   D66        3.13378   0.00025  -0.00080   0.00945   0.00864  -3.14076
   D67        0.04435  -0.00021   0.00001   0.01857   0.01859   0.06294
   D68        0.02450  -0.00014   0.00040   0.00046   0.00087   0.02536
   D69       -3.11689  -0.00009   0.00040  -0.00197  -0.00157  -3.11846
   D70        3.13609  -0.00010   0.00025   0.00253   0.00278   3.13888
   D71       -0.00529  -0.00005   0.00025   0.00010   0.00035  -0.00494
   D72        0.02153  -0.00022   0.00076  -0.01385  -0.01309   0.00845
   D73        3.13519  -0.00034   0.00010  -0.01716  -0.01707   3.11813
   D74        3.11199   0.00027  -0.00011  -0.02243  -0.02251   3.08947
   D75       -0.05754   0.00014  -0.00077  -0.02575  -0.02649  -0.08403
   D76       -0.94865  -0.00057  -0.00691   0.08128   0.07436  -0.87429
   D77        2.24506  -0.00106  -0.00608   0.09023   0.08415   2.32921
   D78        0.00862  -0.00000  -0.00002   0.00430   0.00428   0.01290
   D79        3.12416   0.00005  -0.00040   0.00581   0.00541   3.12957
   D80       -3.10507   0.00012   0.00064   0.00758   0.00823  -3.09684
   D81        0.01047   0.00017   0.00026   0.00910   0.00936   0.01983
   D82       -0.02197   0.00015  -0.00053   0.00751   0.00698  -0.01499
   D83        3.13187   0.00008  -0.00063   0.00319   0.00255   3.13442
   D84       -3.13741   0.00010  -0.00014   0.00599   0.00585  -3.13157
   D85        0.01643   0.00003  -0.00025   0.00166   0.00142   0.01784
   D86        0.00540  -0.00008   0.00033  -0.00989  -0.00956  -0.00416
   D87       -3.13640  -0.00013   0.00033  -0.00745  -0.00712   3.13966
   D88        3.13467  -0.00001   0.00043  -0.00552  -0.00510   3.12957
   D89       -0.00713  -0.00006   0.00043  -0.00309  -0.00266  -0.00979
   D90       -0.75272   0.00005   0.00002   0.01180   0.01182  -0.74091
   D91        1.32712   0.00006  -0.00008   0.01274   0.01267   1.33979
   D92       -2.86272   0.00004  -0.00001   0.01192   0.01191  -2.85081
   D93        2.40150  -0.00003  -0.00009   0.00733   0.00725   2.40875
   D94       -1.80184  -0.00001  -0.00018   0.00828   0.00810  -1.79374
   D95        0.29151  -0.00004  -0.00011   0.00746   0.00734   0.29885
         Item               Value     Threshold  Converged?
 Maximum Force            0.009500     0.000450     NO 
 RMS     Force            0.001247     0.000300     NO 
 Maximum Displacement     0.459970     0.001800     NO 
 RMS     Displacement     0.127726     0.001200     NO 
 Predicted change in Energy=-5.531608D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.879819   -3.118547    2.088218
      2          6           0       -2.237392   -3.054674    2.381314
      3          6           0       -3.103436   -2.396868    1.516627
      4          6           0       -2.641536   -1.785576    0.351158
      5          6           0       -1.272042   -1.834888    0.105601
      6          6           0       -0.388849   -2.503889    0.941560
      7          1           0       -0.196829   -3.640187    2.749587
      8          1           0       -2.622559   -3.525305    3.279395
      9          1           0       -4.165980   -2.346891    1.725132
     10          1           0        0.669101   -2.543266    0.711583
     11         53           0       -0.424443   -0.857057   -1.597348
     12          6           0       -3.631609   -1.108430   -0.602697
     13          8           0       -3.174959   -0.857660   -1.747237
     14          8           0       -4.778605   -0.896940   -0.176808
     15          6           0        1.694424   -0.554598   -1.300488
     16          6           0        2.189632   -0.118338   -0.127317
     17          6           0        3.680514    0.055343   -0.088009
     18          6           0        4.265584    1.267546    0.294923
     19          6           0        4.517608   -0.999419   -0.462262
     20          6           0        5.645569    1.426383    0.278643
     21          1           0        3.632802    2.095521    0.596214
     22          6           0        5.900782   -0.844435   -0.469467
     23          1           0        4.075364   -1.949192   -0.742691
     24          6           0        6.469775    0.369880   -0.102322
     25          1           0        6.079924    2.378804    0.564124
     26          1           0        6.533257   -1.677302   -0.758515
     27          1           0        7.547571    0.492650   -0.106768
     28          6           0        0.032122    2.322747    0.218739
     29          6           0        0.002659    1.249742    1.108279
     30          6           0       -1.183336    0.945031    1.772374
     31          6           0       -2.326804    1.700364    1.539383
     32          6           0       -2.318802    2.760622    0.633333
     33          6           0       -1.121178    3.056270   -0.023232
     34          1           0        0.949993    2.568896   -0.304724
     35          1           0       -1.224147    0.099001    2.450375
     36          1           0       -3.246557    1.443500    2.056172
     37          1           0       -1.089584    3.875866   -0.734682
     38         16           0        1.470533    0.314783    1.487761
     39          6           0       -3.564553    3.565747    0.382011
     40          1           0       -4.441534    2.917821    0.303919
     41          1           0       -3.746575    4.265337    1.204719
     42          1           0       -3.481727    4.147162   -0.538783
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390320   0.000000
     3  C    2.406659   1.389397   0.000000
     4  C    2.810309   2.428060   1.394757   0.000000
     5  C    2.394241   2.756564   2.379248   1.392208   0.000000
     6  C    1.390569   2.406941   2.776893   2.437036   1.387955
     7  H    1.084432   2.154611   3.393287   3.894693   3.377255
     8  H    2.149767   1.084618   2.147548   3.406111   3.841142
     9  H    3.395016   2.156613   1.083961   2.127630   3.355578
    10  H    2.150634   3.390758   3.860254   3.415306   2.153381
    11  I    4.348001   4.893471   4.386897   3.094241   2.138835
    12  C    4.342113   3.825707   2.535858   1.532518   2.568460
    13  O    5.008991   4.769784   3.609306   2.355595   2.830031
    14  O    5.026570   4.202090   2.814906   2.373918   3.640808
    15  C    4.968289   5.938453   5.860850   4.800395   3.523656
    16  C    4.830257   5.874848   5.992564   5.133109   3.870915
    17  C    5.967091   7.126807   7.389869   6.599255   5.304552
    18  C    6.994919   8.082284   8.320033   7.552022   6.350295
    19  C    6.334657   7.611835   7.996823   7.247968   5.877119
    20  C    8.155467   9.308178   9.627822   8.888085   7.649783
    21  H    7.055234   8.010635   8.148964   7.381754   6.304468
    22  C    7.595386   8.901797   9.350431   8.633097   7.263684
    23  H    5.825399   7.129683   7.539237   6.807351   5.415479
    24  C    8.425207   9.680433  10.095655   9.373773   8.052327
    25  H    8.998987  10.099635  10.394634   9.667021   8.486275
    26  H    8.070612   9.417004   9.927734   9.242290   7.854567
    27  H    9.427599  10.701381  11.154760  10.450738   9.124041
    28  C    5.825313   6.224475   5.813003   4.903499   4.358851
    29  C    4.563003   5.016617   4.807530   4.096115   3.484992
    30  C    4.087119   4.180847   3.862704   3.406233   3.242523
    31  C    5.061313   4.829827   4.170250   3.696311   3.958063
    32  C    6.225110   6.072868   5.291083   4.566366   4.742670
    33  C    6.530302   6.661187   6.003102   5.088726   4.895180
    34  H    6.435945   6.999912   6.663814   5.682490   4.949659
    35  H    3.256122   3.313171   3.260824   3.157109   3.039768
    36  H    5.139528   4.621440   3.880724   3.701359   4.295494
    37  H    7.545501   7.685004   6.962125   5.969886   5.775126
    38  S    4.203863   5.089243   5.317432   4.755260   3.748756
    39  C    7.402616   7.041913   6.087098   5.430431   5.873574
    40  H    7.232377   6.696604   5.613118   5.036286   5.716052
    41  H    7.969981   7.566014   6.700439   6.209930   6.674138
    42  H    8.152398   7.870310   6.869654   6.057665   6.409592
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144063   0.000000
     8  H    3.390903   2.485571   0.000000
     9  H    3.860744   4.298404   2.487275   0.000000
    10  H    1.083374   2.471139   4.288716   4.944072   0.000000
    11  I    3.026447   5.166572   5.977783   5.220879   3.061095
    12  C    3.853249   5.426354   4.682960   2.690377   4.720402
    13  O    4.207387   6.069031   5.717386   3.906057   4.864551
    14  O    4.806556   6.089488   4.847904   2.468814   5.759959
    15  C    3.628573   5.431465   6.959653   6.834546   3.009073
    16  C    3.671773   5.135678   6.809574   6.985114   2.982623
    17  C    4.916238   6.061574   7.993071   8.403908   4.057182
    18  C    6.025414   7.072789   8.906459   9.284445   5.256480
    19  C    5.320477   6.286139   8.447608   9.055665   4.309569
    20  C    7.231923   8.118455  10.093844  10.611146   6.380501
    21  H    6.119437   7.225056   8.827383   9.046020   5.505922
    22  C    6.656144   7.440390   9.689601  10.412172   5.625957
    23  H    4.803498   5.771230   7.970162   8.612088   3.751062
    24  C    7.509258   8.285990  10.453660  11.128329   6.541917
    25  H    8.113457   8.966724  10.861143  11.342781   7.316115
    26  H    7.175588   7.839244  10.175893  11.004114   6.107324
    27  H    8.547807   9.231188  11.447341  12.191231   7.563058
    28  C    4.898582   6.481836   7.114398   6.457461   4.932213
    29  C    3.777674   5.161889   5.865713   5.540201   3.871488
    30  C    3.635452   4.790863   4.932178   4.442426   4.089623
    31  C    4.667848   5.875617   5.515680   4.449420   5.260142
    32  C    5.615585   7.067649   6.826916   5.539926   6.088096
    33  C    5.690562   7.306537   7.515226   6.443737   5.924513
    34  H    5.392483   7.014038   7.921384   7.379597   5.219768
    35  H    3.122384   3.889272   3.972206   3.893937   3.686375
    36  H    4.999073   5.968714   5.155063   3.914331   5.747573
    37  H    6.633407   8.332358   8.558047   7.364618   6.811013
    38  S    3.420607   4.473711   5.891488   6.237879   3.068092
    39  C    6.873039   8.298944   7.717850   6.093027   7.439925
    40  H    6.798954   8.185737   7.326391   5.460126   7.490544
    41  H    7.560819   8.802535   8.140135   6.645922   8.130095
    42  H    7.482900   9.068999   8.612979   6.911312   7.972115
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.367259   0.000000
    13  O    2.754596   1.257532   0.000000
    14  O    4.580202   1.241656   2.244877   0.000000
    15  C    2.160834   5.400025   4.899216   6.578751   0.000000
    16  C    3.088703   5.923944   5.652395   7.011775   1.346062
    17  C    4.467802   7.422022   7.112251   8.513015   2.405554
    18  C    5.485525   8.295580   8.003037   9.311546   3.532196
    19  C    5.072728   8.151157   7.800439   9.301160   2.978399
    20  C    6.751185   9.657540   9.333957  10.689653   4.693559
    21  H    5.476374   8.029593   7.781944   8.961258   3.791823
    22  C    6.425010   9.536977   9.165257  10.683525   4.297447
    23  H    4.708659   7.753961   7.400522   8.934216   2.815121
    24  C    7.160358  10.221239   9.860704  11.319736   5.009415
    25  H    7.579549  10.384419  10.073229  11.366052   5.595913
    26  H    7.055922  10.181965   9.792795  11.353659   4.996850
    27  H    8.221712  11.304135  10.931017  12.404454   6.064737
    28  C    3.690227   5.086321   4.925994   5.802236   3.653822
    29  C    3.455638   4.657931   4.763651   5.396312   3.452516
    30  C    3.895955   3.981421   4.427632   4.485324   4.469102
    31  C    4.471964   3.765680   4.250262   3.962654   5.414794
    32  C    4.653185   4.268582   4.414984   4.481598   5.553047
    33  C    4.275208   4.897221   4.744371   5.387785   4.753668
    34  H    3.911151   5.882397   5.553140   6.696657   3.361835
    35  H    4.235285   4.071243   4.726608   4.530801   4.797315
    36  H    5.158013   3.705428   4.445940   3.579250   6.298639
    37  H    4.856661   5.596652   5.270704   6.058034   5.263064
    38  S    3.805528   5.694507   5.781041   6.579574   2.929212
    39  C    5.774023   4.777246   4.924633   4.658517   6.889477
    40  H    5.831084   4.205785   4.479477   3.859679   7.230615
    41  H    6.717667   5.670744   5.940192   5.442684   7.688452
    42  H    5.959006   5.258117   5.157782   5.220717   7.034151
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.501479   0.000000
    18  C    2.531509   1.399421   0.000000
    19  C    2.511567   1.397611   2.403326   0.000000
    20  C    3.807161   2.423969   1.389191   2.775924   0.000000
    21  H    2.739965   2.152385   1.084773   3.388496   2.144721
    22  C    3.796962   2.425841   2.778241   1.391848   2.404458
    23  H    2.699388   2.145386   3.385296   1.084569   3.860464
    24  C    4.307970   2.806976   2.412895   2.411533   1.393072
    25  H    4.674204   3.403075   2.144573   3.860919   1.085021
    26  H    4.657881   3.404377   3.863184   2.147121   3.390656
    27  H    5.392703   3.891751   3.396065   3.396074   2.153604
    28  C    3.276202   4.306504   4.363652   5.623179   5.684879
    29  C    2.860278   4.047753   4.339861   5.283000   5.706306
    30  C    4.014535   5.282954   5.654875   6.424582   7.006916
    31  C    5.146237   6.437574   6.722767   7.625050   8.076092
    32  C    5.403053   6.620473   6.760026   7.878753   8.083144
    33  C    4.588075   5.662684   5.684889   6.959689   6.966816
    34  H    2.964693   3.717614   3.611957   5.048323   4.867657
    35  H    4.283179   5.522771   6.012373   6.531289   7.326074
    36  H    6.062930   7.383008   7.717851   8.520131   9.068066
    37  H    5.203442   6.145601   6.044935   7.435268   7.238030
    38  S    1.820212   2.726604   3.184796   3.848945   4.486485
    39  C    6.851463   8.064419   8.160905   9.320669   9.455893
    40  H    7.305928   8.620617   8.862133   9.808059  10.196797
    41  H    7.498632   8.634630   8.602859   9.939477   9.855437
    42  H    7.108312   8.260985   8.307111   9.512230   9.559203
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862998   0.000000
    23  H    4.283484   2.151114   0.000000
    24  C    3.393259   1.390363   3.394315   0.000000
    25  H    2.463673   3.389642   4.945461   2.152188   0.000000
    26  H    4.947941   1.085007   2.472936   2.150714   4.290324
    27  H    4.288216   2.152037   4.292227   1.084775   2.482269
    28  C    3.627536   6.704166   5.960002   6.734994   6.057916
    29  C    3.762378   6.454666   5.499654   6.638019   6.205162
    30  C    5.089417   7.642825   6.508149   7.900341   7.501368
    31  C    6.046703   8.843340   7.714589   9.046833   8.490259
    32  C    5.988767   9.042907   8.059848   9.137610   8.407686
    33  C    4.889486   8.045032   7.250953   8.052671   7.256708
    34  H    2.869362   6.015669   5.511159   5.945135   5.206460
    35  H    5.569018   7.757588   6.517330   8.110862   7.880667
    36  H    7.062732   9.761522   8.541342  10.010937   9.491273
    37  H    5.219371   8.439004   7.785117   8.356777   7.438409
    38  S    2.939607   4.980123   4.109214   5.246314   5.134177
    39  C    7.349107  10.476989   9.489354  10.542101   9.718948
    40  H    8.121361  11.032506   9.865128  11.212212  10.538469
    41  H    7.715801  11.044644  10.178188  11.011664  10.026438
    42  H    7.490926  10.627903   9.711680  10.653203   9.786146
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482398   0.000000
    28  C    7.695464   7.741911   0.000000
    29  C    7.396026   7.679532   1.394091   0.000000
    30  C    8.533922   8.942291   2.406080   1.393003   0.000000
    31  C    9.756518  10.083237   2.774166   2.411496   1.390083
    32  C    9.999568  10.150703   2.427029   2.810252   2.425504
    33  C    9.029823   9.040262   1.388058   2.409744   2.772254
    34  H    7.029150   6.919394   1.084938   2.152716   3.391514
    35  H    8.580766   9.145326   3.391675   2.151856   1.084951
    36  H   10.644559  11.049689   3.859919   3.390199   2.141470
    37  H    9.431115   9.297358   2.139956   3.389104   3.857968
    38  S    5.886028   6.285264   2.776934   1.781238   2.742488
    39  C   11.434865  11.539590   3.808908   4.314667   3.804137
    40  H   11.945290  12.238821   4.513863   4.814596   4.082170
    41  H   12.035123  11.979603   4.361692   4.812470   4.232831
    42  H   11.587604  11.627016   4.031062   4.821701   4.569211
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394682   0.000000
    33  C    2.394532   1.397423   0.000000
    34  H    3.859078   3.406132   2.146280   0.000000
    35  H    2.147120   3.403548   3.856783   4.291601   0.000000
    36  H    1.085815   2.149420   3.382630   4.944834   2.460329
    37  H    3.381553   2.150864   1.085770   2.460266   4.942409
    38  S    4.042558   4.590342   4.063965   2.926600   2.869580
    39  C    2.520156   1.504422   2.528611   4.674018   4.666258
    40  H    2.735079   2.153883   3.339305   5.436980   4.785875
    41  H    2.950735   2.151554   3.140448   5.216712   5.027192
    42  H    3.411663   2.156095   2.651043   4.710186   5.515373
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.284601   0.000000
    38  S    4.883445   4.916784   0.000000
    39  C    2.721740   2.732884   6.094551   0.000000
    40  H    2.583018   3.637597   6.567330   1.093161   0.000000
    41  H    2.989607   3.312486   6.550207   1.095174   1.763577
    42  H    3.754848   2.415435   6.581709   1.092138   1.772753
                   41         42
    41  H    0.000000
    42  H    1.767458   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.182476   -2.650570    2.310355
      2          6           0       -2.541075   -2.460925    2.536703
      3          6           0       -3.321827   -1.826011    1.578719
      4          6           0       -2.771892   -1.362073    0.383863
      5          6           0       -1.402055   -1.533662    0.204009
      6          6           0       -0.604013   -2.183636    1.135180
      7          1           0       -0.566212   -3.156067    3.045666
      8          1           0       -2.993942   -2.815886    3.456111
      9          1           0       -4.384404   -1.679557    1.735091
     10          1           0        0.455589   -2.321247    0.956282
     11         53           0       -0.419976   -0.784293   -1.542010
     12          6           0       -3.671460   -0.707311   -0.670024
     13          8           0       -3.155087   -0.598996   -1.811520
     14          8           0       -4.813853   -0.373934   -0.315754
     15          6           0        1.703422   -0.610145   -1.181372
     16          6           0        2.186937   -0.102807   -0.032152
     17          6           0        3.684267   -0.035055    0.056454
     18          6           0        4.345774    1.161992    0.352877
     19          6           0        4.451510   -1.178357   -0.183370
     20          6           0        5.733522    1.217847    0.382671
     21          1           0        3.767460    2.058406    0.549669
     22          6           0        5.841806   -1.125708   -0.144057
     23          1           0        3.948596   -2.115591   -0.395411
     24          6           0        6.488037    0.073123    0.135764
     25          1           0        6.228591    2.158758    0.599152
     26          1           0        6.418989   -2.025806   -0.328238
     27          1           0        7.571493    0.116248    0.167378
     28          6           0        0.211059    2.510357   -0.004201
     29          6           0        0.066880    1.530622    0.977033
     30          6           0       -1.162615    1.376656    1.613502
     31          6           0       -2.235627    2.187898    1.262979
     32          6           0       -2.113196    3.154986    0.265537
     33          6           0       -0.873084    3.299814   -0.362106
     34          1           0        1.163736    2.638875   -0.507172
     35          1           0       -1.292952    0.603250    2.363151
     36          1           0       -3.190751    2.048251    1.760202
     37          1           0       -0.752719    4.044502   -1.143035
     38         16           0        1.443994    0.531197    1.503832
     39          6           0       -3.283639    4.021382   -0.112228
     40          1           0       -4.204106    3.434467   -0.169435
     41          1           0       -3.441858    4.806512    0.634727
     42          1           0       -3.122715    4.506191   -1.077541
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2563889           0.1144989           0.1029192
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3369.3616704235 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3369.3250941501 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3369.3197219673 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.00D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  7.58D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999526    0.029333    0.007103    0.006025 Ang=   3.53 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37892748.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.05D-14 for    894.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.38D-15 for   2411    123.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.08D-14 for    894.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.15D-11 for   1337   1296.
 Error on total polarization charges =  0.06518
 SCF Done:  E(RwB97XD) =  -8316.25123016     A.U. after   19 cycles
            NFock= 19  Conv=0.32D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000021469    0.000162139    0.000028972
      2        6          -0.000183880   -0.000108208   -0.000099692
      3        6          -0.000027728   -0.000413174   -0.000119998
      4        6           0.000328813    0.001249539    0.000020203
      5        6           0.000167922   -0.000275652    0.000429898
      6        6          -0.000096245    0.000011457    0.000227993
      7        1          -0.000002276   -0.000012933   -0.000007870
      8        1           0.000001999   -0.000023003   -0.000020560
      9        1          -0.000006913    0.000016188    0.000047763
     10        1          -0.000107600   -0.000063556    0.000182387
     11       53          -0.000389360   -0.000466125   -0.000483655
     12        6          -0.000395934   -0.000828000   -0.000020568
     13        8          -0.000295161    0.000418569    0.000234954
     14        8           0.000363806    0.000215875   -0.000408392
     15        6          -0.000361203    0.000740974    0.002173286
     16        6           0.001027822    0.001187420    0.000704357
     17        6           0.000304771   -0.000266789   -0.000168939
     18        6          -0.000317855    0.000127422   -0.000035153
     19        6          -0.000051228   -0.000122423   -0.000161239
     20        6           0.000006760   -0.000056165   -0.000000022
     21        1          -0.000020912    0.000048965    0.000048859
     22        6          -0.000050669    0.000065690    0.000001540
     23        1           0.000084499    0.000010397   -0.000036164
     24        6          -0.000127797   -0.000020785    0.000037096
     25        1          -0.000038298   -0.000041696    0.000004211
     26        1          -0.000051563    0.000026357    0.000003142
     27        1          -0.000031817    0.000003491   -0.000013316
     28        6           0.000133816   -0.000173696   -0.000206335
     29        6           0.000147254    0.000885939   -0.000003239
     30        6          -0.000310958   -0.000337641    0.000060507
     31        6           0.000245113   -0.000251275    0.000261356
     32        6          -0.000033929   -0.000097238   -0.000466219
     33        6          -0.000044307    0.000015948    0.000054638
     34        1          -0.000000035    0.000030679    0.000019338
     35        1           0.000061250    0.000107122    0.000158792
     36        1           0.000092283   -0.000054761   -0.000065612
     37        1           0.000009062   -0.000033886    0.000008426
     38       16          -0.000003733   -0.001699446   -0.002443080
     39        6           0.000007159    0.000005058    0.000043289
     40        1          -0.000009482   -0.000002113    0.000010849
     41        1           0.000011727    0.000004696   -0.000011713
     42        1          -0.000056641    0.000014641    0.000009910
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002443080 RMS     0.000433501

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003129430 RMS     0.000505165
 Search for a local minimum.
 Step number   7 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    3    4    6    7
 DE= -6.19D-04 DEPred=-5.53D-04 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 2.97D-01 DXNew= 1.1892D-01 8.9207D-01
 Trust test= 1.12D+00 RLast= 2.97D-01 DXMaxT set to 1.19D-01
 ITU=  1  0 -1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00001   0.00266   0.00462   0.00609   0.01114
     Eigenvalues ---    0.01663   0.01702   0.01735   0.01741   0.01759
     Eigenvalues ---    0.01766   0.01822   0.01855   0.01980   0.02113
     Eigenvalues ---    0.02204   0.02305   0.02345   0.02399   0.02420
     Eigenvalues ---    0.02504   0.02537   0.02549   0.02593   0.02678
     Eigenvalues ---    0.02712   0.02784   0.02874   0.02880   0.02912
     Eigenvalues ---    0.02955   0.03059   0.03413   0.05558   0.05751
     Eigenvalues ---    0.06318   0.08544   0.09741   0.10533   0.10698
     Eigenvalues ---    0.11094   0.11168   0.11181   0.11371   0.11552
     Eigenvalues ---    0.11601   0.11879   0.12159   0.12212   0.12227
     Eigenvalues ---    0.12233   0.12473   0.12582   0.12642   0.14059
     Eigenvalues ---    0.14501   0.14584   0.15420   0.17178   0.18195
     Eigenvalues ---    0.18500   0.18719   0.18869   0.19243   0.19272
     Eigenvalues ---    0.19486   0.19542   0.19925   0.19955   0.20270
     Eigenvalues ---    0.20643   0.21677   0.23256   0.24609   0.25339
     Eigenvalues ---    0.26921   0.28009   0.28212   0.28663   0.29362
     Eigenvalues ---    0.32525   0.33011   0.33633   0.34186   0.34669
     Eigenvalues ---    0.35823   0.36026   0.36076   0.36105   0.36133
     Eigenvalues ---    0.36158   0.36216   0.36249   0.36270   0.36291
     Eigenvalues ---    0.36433   0.36469   0.36567   0.38320   0.40043
     Eigenvalues ---    0.42273   0.42291   0.42516   0.42580   0.42702
     Eigenvalues ---    0.46896   0.47378   0.47770   0.47789   0.48026
     Eigenvalues ---    0.48120   0.50838   0.51583   0.51612   0.51719
     Eigenvalues ---    0.55745   0.56133   0.79583   1.06633   2.06953
 RFO step:  Lambda=-8.88671771D-04 EMin=-6.12963813D-06
 Quartic linear search produced a step of  0.62615.
 Iteration  1 RMS(Cart)=  0.26527435 RMS(Int)=  0.00903294
 Iteration  2 RMS(Cart)=  0.04839915 RMS(Int)=  0.00029248
 Iteration  3 RMS(Cart)=  0.00088686 RMS(Int)=  0.00009748
 Iteration  4 RMS(Cart)=  0.00000025 RMS(Int)=  0.00009748
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62732   0.00005  -0.00018  -0.00003  -0.00022   2.62710
    R2        2.62779   0.00001  -0.00008  -0.00051  -0.00059   2.62720
    R3        2.04928  -0.00000   0.00001   0.00008   0.00009   2.04937
    R4        2.62558  -0.00014   0.00009  -0.00054  -0.00045   2.62513
    R5        2.04963  -0.00001   0.00005   0.00006   0.00011   2.04974
    R6        2.63571   0.00008  -0.00016   0.00088   0.00072   2.63643
    R7        2.04839   0.00002  -0.00001   0.00006   0.00006   2.04845
    R8        2.63089   0.00012   0.00031   0.00110   0.00143   2.63232
    R9        2.89604   0.00025   0.00087   0.00112   0.00198   2.89802
   R10        2.62285   0.00011   0.00069   0.00151   0.00221   2.62506
   R11        4.04181   0.00033   0.00377   0.00880   0.01258   4.05439
   R12        2.04728  -0.00014  -0.00018  -0.00019  -0.00037   2.04691
   R13        4.08339   0.00063   0.00382  -0.00968  -0.00586   4.07753
   R14        2.37639  -0.00024  -0.00040  -0.00262  -0.00302   2.37337
   R15        2.34639  -0.00044   0.00059   0.00111   0.00170   2.34809
   R16        2.54369  -0.00175  -0.00107  -0.00499  -0.00607   2.53762
   R17        2.83738  -0.00033  -0.00131  -0.00241  -0.00372   2.83366
   R18        3.43970  -0.00272   0.00092  -0.00446  -0.00354   3.43616
   R19        2.64452  -0.00013  -0.00002   0.00037   0.00035   2.64488
   R20        2.64110  -0.00001  -0.00013   0.00015   0.00002   2.64112
   R21        2.62519  -0.00013  -0.00047  -0.00051  -0.00098   2.62421
   R22        2.04992   0.00006   0.00011   0.00013   0.00024   2.05016
   R23        2.63021  -0.00017   0.00027  -0.00012   0.00015   2.63036
   R24        2.04954  -0.00003   0.00015  -0.00006   0.00009   2.04963
   R25        2.63252  -0.00004   0.00039   0.00012   0.00050   2.63303
   R26        2.05039  -0.00005   0.00005   0.00000   0.00006   2.05045
   R27        2.62741  -0.00003  -0.00012  -0.00015  -0.00028   2.62713
   R28        2.05037  -0.00005   0.00003  -0.00001   0.00002   2.05039
   R29        2.04993  -0.00003   0.00001  -0.00005  -0.00004   2.04989
   R30        2.63445  -0.00007   0.00012  -0.00046  -0.00035   2.63410
   R31        2.62305   0.00006  -0.00020   0.00027   0.00007   2.62312
   R32        2.05024  -0.00000  -0.00000   0.00002   0.00002   2.05026
   R33        2.63239   0.00006  -0.00002   0.00024   0.00022   2.63261
   R34        3.36605  -0.00014   0.00070   0.00052   0.00122   3.36727
   R35        2.62688  -0.00044   0.00046   0.00006   0.00052   2.62740
   R36        2.05026   0.00001   0.00042   0.00011   0.00053   2.05079
   R37        2.63557   0.00022  -0.00049  -0.00010  -0.00059   2.63498
   R38        2.05189  -0.00010  -0.00014  -0.00023  -0.00037   2.05152
   R39        2.64075   0.00007  -0.00010  -0.00037  -0.00046   2.64028
   R40        2.84295   0.00004   0.00011   0.00049   0.00060   2.84354
   R41        2.05181  -0.00003   0.00001  -0.00002  -0.00002   2.05179
   R42        2.06577   0.00001  -0.00007  -0.00008  -0.00015   2.06563
   R43        2.06958  -0.00000   0.00005   0.00018   0.00023   2.06981
   R44        2.06384  -0.00001   0.00007   0.00012   0.00019   2.06403
    A1        2.09241   0.00009  -0.00062  -0.00108  -0.00171   2.09070
    A2        2.10425  -0.00004   0.00027   0.00022   0.00049   2.10474
    A3        2.08651  -0.00005   0.00035   0.00088   0.00123   2.08774
    A4        2.09347  -0.00000  -0.00011  -0.00043  -0.00055   2.09291
    A5        2.09598  -0.00000   0.00027   0.00019   0.00046   2.09644
    A6        2.09370   0.00001  -0.00016   0.00022   0.00007   2.09377
    A7        2.11895   0.00002   0.00068   0.00170   0.00239   2.12134
    A8        2.10962  -0.00004  -0.00034  -0.00036  -0.00070   2.10892
    A9        2.05460   0.00002  -0.00034  -0.00134  -0.00168   2.05292
   A10        2.04612  -0.00001  -0.00014  -0.00041  -0.00055   2.04557
   A11        2.09416  -0.00021  -0.00124  -0.00637  -0.00765   2.08651
   A12        2.14287   0.00022   0.00140   0.00666   0.00803   2.15089
   A13        2.13742   0.00000  -0.00098  -0.00234  -0.00335   2.13407
   A14        2.11071  -0.00148   0.00375   0.00947   0.01314   2.12386
   A15        2.03504   0.00148  -0.00278  -0.00701  -0.00987   2.02517
   A16        2.07720  -0.00009   0.00112   0.00268   0.00381   2.08102
   A17        2.09875  -0.00012  -0.00104  -0.00125  -0.00230   2.09644
   A18        2.10721   0.00022  -0.00009  -0.00142  -0.00153   2.10569
   A19        1.92112   0.00313   0.02876   0.08248   0.11123   2.03235
   A20        2.00424   0.00031   0.00004   0.00320   0.00323   2.00747
   A21        2.04717   0.00027  -0.00101  -0.00129  -0.00230   2.04487
   A22        2.23149  -0.00056   0.00091  -0.00174  -0.00083   2.23066
   A23        2.12451   0.00138  -0.00055   0.03502   0.03446   2.15897
   A24        2.01043   0.00074  -0.00170   0.00232   0.00043   2.01086
   A25        2.35338  -0.00237  -0.01045  -0.03250  -0.04313   2.31025
   A26        1.91933   0.00163   0.01230   0.03040   0.04250   1.96183
   A27        2.12057  -0.00055  -0.00092  -0.00367  -0.00462   2.11595
   A28        2.09487   0.00024   0.00074   0.00431   0.00502   2.09989
   A29        2.06757   0.00031   0.00012  -0.00081  -0.00070   2.06687
   A30        2.10731  -0.00018   0.00003   0.00057   0.00060   2.10792
   A31        2.08665   0.00011  -0.00024   0.00005  -0.00020   2.08645
   A32        2.08915   0.00007   0.00024  -0.00059  -0.00036   2.08879
   A33        2.10897  -0.00021  -0.00012   0.00014   0.00003   2.10900
   A34        2.07819   0.00018  -0.00007   0.00021   0.00014   2.07833
   A35        2.09600   0.00002   0.00019  -0.00034  -0.00016   2.09584
   A36        2.09927  -0.00002   0.00007   0.00020   0.00027   2.09954
   A37        2.08857  -0.00001   0.00004  -0.00005  -0.00001   2.08856
   A38        2.09534   0.00003  -0.00011  -0.00015  -0.00026   2.09508
   A39        2.09737  -0.00000   0.00002   0.00056   0.00058   2.09795
   A40        2.08885  -0.00003  -0.00003  -0.00059  -0.00062   2.08823
   A41        2.09695   0.00003   0.00001   0.00004   0.00004   2.09699
   A42        2.08571   0.00010  -0.00011  -0.00065  -0.00077   2.08494
   A43        2.09801  -0.00005  -0.00005   0.00023   0.00018   2.09819
   A44        2.09945  -0.00005   0.00016   0.00042   0.00058   2.10003
   A45        2.09487  -0.00024   0.00006  -0.00028  -0.00026   2.09461
   A46        2.09482   0.00014   0.00015   0.00074   0.00090   2.09572
   A47        2.09316   0.00010  -0.00018  -0.00040  -0.00056   2.09259
   A48        2.08352   0.00031  -0.00012  -0.00010  -0.00028   2.08324
   A49        2.12060   0.00055   0.00285   0.01034   0.01321   2.13381
   A50        2.07742  -0.00084  -0.00303  -0.01009  -0.01311   2.06432
   A51        2.09622  -0.00011  -0.00008  -0.00003  -0.00016   2.09606
   A52        2.09499   0.00005   0.00053   0.00044   0.00098   2.09598
   A53        2.09153   0.00006  -0.00051  -0.00022  -0.00071   2.09082
   A54        2.11443   0.00002   0.00024   0.00059   0.00080   2.11522
   A55        2.08113  -0.00007  -0.00013  -0.00083  -0.00095   2.08018
   A56        2.08736   0.00005  -0.00009   0.00023   0.00015   2.08751
   A57        2.06120   0.00004  -0.00021  -0.00103  -0.00126   2.05994
   A58        2.10670  -0.00015   0.00067   0.00043   0.00111   2.10781
   A59        2.11525   0.00012  -0.00044   0.00059   0.00016   2.11541
   A60        2.11574  -0.00001   0.00027   0.00101   0.00126   2.11700
   A61        2.08168  -0.00001  -0.00049  -0.00116  -0.00164   2.08005
   A62        2.08576   0.00002   0.00022   0.00015   0.00038   2.08614
   A63        1.83530  -0.00094  -0.00416  -0.02041  -0.02456   1.81073
   A64        1.93803  -0.00001   0.00043   0.00122   0.00165   1.93968
   A65        1.93264  -0.00003   0.00022  -0.00003   0.00019   1.93283
   A66        1.94223   0.00009  -0.00046   0.00028  -0.00018   1.94205
   A67        1.87439  -0.00000   0.00009  -0.00003   0.00006   1.87444
   A68        1.89246  -0.00003  -0.00003  -0.00041  -0.00044   1.89202
   A69        1.88167  -0.00003  -0.00025  -0.00111  -0.00137   1.88030
    D1        0.01921  -0.00013   0.00022  -0.00328  -0.00305   0.01616
    D2       -3.13201  -0.00009   0.00042  -0.00573  -0.00529  -3.13730
    D3       -3.12795  -0.00002  -0.00076   0.00035  -0.00042  -3.12838
    D4        0.00401   0.00003  -0.00056  -0.00210  -0.00266   0.00134
    D5       -0.00119   0.00006  -0.00078   0.00619   0.00538   0.00419
    D6        3.13309   0.00014  -0.00408   0.00718   0.00306   3.13615
    D7       -3.13727  -0.00005   0.00020   0.00259   0.00279  -3.13448
    D8       -0.00298   0.00003  -0.00311   0.00358   0.00046  -0.00252
    D9       -0.00552   0.00001   0.00159  -0.00330  -0.00169  -0.00720
   D10        3.13034   0.00007   0.00208  -0.00220  -0.00011   3.13023
   D11       -3.13749  -0.00003   0.00139  -0.00085   0.00055  -3.13694
   D12       -0.00163   0.00002   0.00187   0.00025   0.00212   0.00049
   D13       -0.02539   0.00017  -0.00274   0.00661   0.00384  -0.02155
   D14        3.10670  -0.00005  -0.00091  -0.00719  -0.00809   3.09862
   D15        3.12177   0.00012  -0.00321   0.00553   0.00231   3.12408
   D16       -0.02933  -0.00010  -0.00138  -0.00826  -0.00962  -0.03894
   D17        0.04439  -0.00025   0.00215  -0.00370  -0.00155   0.04284
   D18       -3.09064  -0.00036   0.00404  -0.02686  -0.02294  -3.11358
   D19       -3.08742  -0.00002   0.00029   0.01059   0.01095  -3.07647
   D20        0.06074  -0.00013   0.00218  -0.01257  -0.01044   0.05030
   D21       -2.87496  -0.00028   0.04793  -0.01037   0.03756  -2.83739
   D22        0.24312   0.00029   0.04528  -0.00334   0.04195   0.28507
   D23        0.25659  -0.00051   0.04985  -0.02501   0.02483   0.28141
   D24       -2.90852   0.00006   0.04720  -0.01798   0.02922  -2.87931
   D25       -0.03165   0.00014  -0.00045  -0.00268  -0.00310  -0.03475
   D26        3.11729   0.00006   0.00287  -0.00367  -0.00076   3.11653
   D27        3.10364   0.00023  -0.00225   0.01960   0.01724   3.12088
   D28       -0.03061   0.00015   0.00107   0.01860   0.01958  -0.01103
   D29        2.79948   0.00007  -0.05820  -0.04308  -0.10125   2.69822
   D30       -0.33592  -0.00003  -0.05642  -0.06495  -0.12140  -0.45732
   D31       -0.75752   0.00214   0.07137   0.13005   0.20143  -0.55609
   D32       -3.12975   0.00152   0.01491   0.06023   0.07456  -3.05519
   D33        0.02381   0.00170   0.00394   0.03226   0.03678   0.06059
   D34        2.19456   0.00019  -0.00136   0.03581   0.03396   2.22851
   D35       -0.92644   0.00026   0.00256   0.04504   0.04710  -0.87934
   D36       -0.95606   0.00002   0.00659   0.05652   0.06361  -0.89245
   D37        2.20612   0.00010   0.01051   0.06575   0.07676   2.28289
   D38       -0.74511   0.00072  -0.04824  -0.11488  -0.16334  -0.90845
   D39        2.40800   0.00089  -0.05866  -0.14169  -0.20013   2.20788
   D40       -3.10008   0.00003   0.00348   0.00885   0.01229  -3.08779
   D41        0.02858   0.00006   0.00542   0.01150   0.01689   0.04547
   D42        0.02123  -0.00005  -0.00037  -0.00018  -0.00055   0.02068
   D43       -3.13330  -0.00001   0.00157   0.00247   0.00405  -3.12925
   D44        3.10871  -0.00006  -0.00347  -0.01031  -0.01382   3.09489
   D45       -0.04009  -0.00003  -0.00299  -0.00911  -0.01213  -0.05222
   D46       -0.01291   0.00002   0.00034  -0.00133  -0.00099  -0.01390
   D47        3.12147   0.00005   0.00082  -0.00013   0.00070   3.12217
   D48       -0.01636   0.00004   0.00032   0.00158   0.00190  -0.01446
   D49        3.12487   0.00003   0.00037   0.00098   0.00135   3.12622
   D50        3.13819   0.00000  -0.00161  -0.00108  -0.00270   3.13548
   D51       -0.00378  -0.00001  -0.00156  -0.00168  -0.00325  -0.00702
   D52       -0.00034   0.00001  -0.00027   0.00145   0.00118   0.00084
   D53        3.13625   0.00001  -0.00002   0.00093   0.00091   3.13717
   D54       -3.13465  -0.00002  -0.00074   0.00023  -0.00053  -3.13518
   D55        0.00194  -0.00002  -0.00050  -0.00029  -0.00079   0.00115
   D56        0.00270   0.00000  -0.00023  -0.00148  -0.00171   0.00099
   D57       -3.13279  -0.00002   0.00004  -0.00089  -0.00085  -3.13364
   D58       -3.13852   0.00001  -0.00029  -0.00088  -0.00117  -3.13969
   D59        0.00918  -0.00001  -0.00002  -0.00029  -0.00031   0.00887
   D60        0.00558  -0.00002   0.00021  -0.00002   0.00019   0.00576
   D61        3.14106   0.00000  -0.00006  -0.00062  -0.00068   3.14038
   D62       -3.13099  -0.00003  -0.00004   0.00050   0.00045  -3.13054
   D63        0.00449  -0.00000  -0.00031  -0.00010  -0.00041   0.00408
   D64       -0.02727  -0.00001   0.00661   0.00960   0.01621  -0.01107
   D65       -3.10675  -0.00038   0.01284   0.00711   0.01998  -3.08677
   D66       -3.14076   0.00007   0.00541   0.00707   0.01247  -3.12829
   D67        0.06294  -0.00029   0.01164   0.00458   0.01625   0.07920
   D68        0.02536  -0.00002   0.00054  -0.00285  -0.00230   0.02306
   D69       -3.11846   0.00003  -0.00098  -0.00256  -0.00354  -3.12200
   D70        3.13888  -0.00011   0.00174  -0.00031   0.00145   3.14033
   D71       -0.00494  -0.00006   0.00022  -0.00002   0.00021  -0.00473
   D72        0.00845   0.00000  -0.00819  -0.01001  -0.01821  -0.00976
   D73        3.11813  -0.00001  -0.01069  -0.00311  -0.01381   3.10432
   D74        3.08947   0.00041  -0.01410  -0.00686  -0.02091   3.06856
   D75       -0.08403   0.00040  -0.01659   0.00005  -0.01651  -0.10054
   D76       -0.87429   0.00048   0.04656   0.13709   0.18364  -0.69064
   D77        2.32921   0.00007   0.05269   0.13425   0.18695   2.51616
   D78        0.01290   0.00004   0.00268   0.00371   0.00640   0.01930
   D79        3.12957  -0.00003   0.00339   0.00315   0.00653   3.13610
   D80       -3.09684   0.00005   0.00515  -0.00319   0.00198  -3.09486
   D81        0.01983  -0.00002   0.00586  -0.00376   0.00211   0.02194
   D82       -0.01499  -0.00007   0.00437   0.00303   0.00739  -0.00760
   D83        3.13442  -0.00001   0.00160   0.00509   0.00668   3.14111
   D84       -3.13157  -0.00000   0.00366   0.00361   0.00727  -3.12429
   D85        0.01784   0.00006   0.00089   0.00568   0.00657   0.02441
   D86       -0.00416   0.00006  -0.00599  -0.00346  -0.00945  -0.01361
   D87        3.13966   0.00001  -0.00446  -0.00375  -0.00820   3.13146
   D88        3.12957  -0.00000  -0.00319  -0.00554  -0.00873   3.12084
   D89       -0.00979  -0.00005  -0.00166  -0.00582  -0.00749  -0.01727
   D90       -0.74091  -0.00000   0.00740   0.01709   0.02449  -0.71642
   D91        1.33979  -0.00003   0.00793   0.01782   0.02576   1.36554
   D92       -2.85081  -0.00003   0.00746   0.01658   0.02404  -2.82677
   D93        2.40875   0.00006   0.00454   0.01922   0.02376   2.43251
   D94       -1.79374   0.00003   0.00507   0.01996   0.02503  -1.76871
   D95        0.29885   0.00003   0.00460   0.01872   0.02332   0.32216
         Item               Value     Threshold  Converged?
 Maximum Force            0.003129     0.000450     NO 
 RMS     Force            0.000505     0.000300     NO 
 Maximum Displacement     1.029002     0.001800     NO 
 RMS     Displacement     0.297901     0.001200     NO 
 Predicted change in Energy=-5.685455D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.269418   -3.060351    2.269726
      2          6           0       -2.641011   -2.888466    2.417532
      3          6           0       -3.373701   -2.268318    1.413371
      4          6           0       -2.764759   -1.799093    0.249141
      5          6           0       -1.384361   -1.954349    0.145499
      6          6           0       -0.634166   -2.592917    1.124836
      7          1           0       -0.688712   -3.553902    3.041275
      8          1           0       -3.141438   -3.247520    3.310381
      9          1           0       -4.445373   -2.135988    1.508466
     10          1           0        0.435053   -2.719499    1.006432
     11         53           0       -0.294672   -1.239629   -1.558872
     12          6           0       -3.625378   -1.172544   -0.854760
     13          8           0       -3.071978   -1.093839   -1.979447
     14          8           0       -4.778173   -0.825591   -0.547131
     15          6           0        1.788989   -0.777047   -1.242342
     16          6           0        2.281634   -0.314822   -0.081782
     17          6           0        3.735144    0.052936   -0.106134
     18          6           0        4.173664    1.307980    0.331436
     19          6           0        4.681607   -0.844617   -0.608080
     20          6           0        5.513686    1.662073    0.245597
     21          1           0        3.456146    2.014535    0.735115
     22          6           0        6.026223   -0.493571   -0.687055
     23          1           0        4.356152   -1.826851   -0.933174
     24          6           0        6.447271    0.761980   -0.263956
     25          1           0        5.831666    2.645165    0.576888
     26          1           0        6.745212   -1.206966   -1.076139
     27          1           0        7.494840    1.037174   -0.323589
     28          6           0        0.153178    2.018231    0.193004
     29          6           0        0.103852    1.009182    1.153399
     30          6           0       -1.060358    0.830617    1.897380
     31          6           0       -2.155639    1.661117    1.688264
     32          6           0       -2.125126    2.667489    0.723612
     33          6           0       -0.955324    2.825055   -0.023943
     34          1           0        1.049617    2.159595   -0.401578
     35          1           0       -1.123990    0.026815    2.623726
     36          1           0       -3.057211    1.505526    2.272666
     37          1           0       -0.908250    3.594941   -0.788103
     38         16           0        1.515934   -0.007096    1.538513
     39          6           0       -3.316306    3.560507    0.504876
     40          1           0       -4.248466    2.991022    0.544806
     41          1           0       -3.370383    4.332006    1.280463
     42          1           0       -3.261315    4.064585   -0.462523
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390201   0.000000
     3  C    2.405965   1.389157   0.000000
     4  C    2.812398   2.429809   1.395140   0.000000
     5  C    2.397664   2.759326   2.379821   1.392963   0.000000
     6  C    1.390257   2.405378   2.773746   2.436478   1.389123
     7  H    1.084481   2.154839   3.392928   3.896837   3.380534
     8  H    2.149989   1.084678   2.147424   3.407495   3.843968
     9  H    3.394209   2.156003   1.083991   2.126937   3.355662
    10  H    2.148794   3.388500   3.856912   3.414592   2.153353
    11  I    4.350095   4.902628   4.401460   3.111791   2.145490
    12  C    4.344742   3.823776   2.531498   1.533566   2.575635
    13  O    5.017157   4.768631   3.603006   2.357619   2.846739
    14  O    5.023962   4.196683   2.810262   2.373940   3.643047
    15  C    5.186710   6.121901   5.994170   4.899563   3.658182
    16  C    5.067297   6.091195   6.167207   5.270546   4.022341
    17  C    6.354755   7.461641   7.631041   6.767937   5.504711
    18  C    7.243372   8.270536   8.421592   7.602789   6.447403
    19  C    6.971796   8.182444   8.426219   7.556071   6.212516
    20  C    8.509342   9.587690   9.787610   8.972867   7.789197
    21  H    7.102145   8.002829   8.090097   7.312974   6.287304
    22  C    8.279934   9.512883   9.793880   8.936567   7.598933
    23  H    6.589926   7.830361   8.090228   7.218449   5.842369
    24  C    8.976472  10.154458  10.413819   9.575169   8.299431
    25  H    9.265204  10.285684  10.468084   9.682839   8.568119
    26  H    8.880549  10.155509  10.474565   9.620111   8.254752
    27  H   10.016348  11.209812  11.492106  10.659822   9.381336
    28  C    5.668206   6.068913   5.683544   4.805150   4.260009
    29  C    4.437697   4.931933   4.785704   4.114975   3.466000
    30  C    3.914330   4.074384   3.897335   3.540770   3.306070
    31  C    4.838982   4.633155   4.123069   3.796729   4.005819
    32  C    5.994235   5.831307   5.137791   4.537026   4.716390
    33  C    6.324364   6.437909   5.818666   4.973065   4.801613
    34  H    6.305683   6.859377   6.516609   5.535712   4.811245
    35  H    3.110798   3.292831   3.434209   3.415365   3.183459
    36  H    4.903412   4.416036   3.883355   3.885960   4.392494
    37  H    7.333053   7.437279   6.730731   5.798111   5.647381
    38  S    4.197050   5.133728   5.388628   4.816437   3.760850
    39  C    7.151238   6.760439   5.899479   5.393970   5.854502
    40  H    6.961982   6.376472   5.401877   5.023346   5.728808
    41  H    7.748525   7.345756   6.601663   6.246661   6.689595
    42  H    7.886542   7.551451   6.605851   5.927541   6.334052
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144576   0.000000
     8  H    3.389915   2.486394   0.000000
     9  H    3.857623   4.297963   2.486493   0.000000
    10  H    1.083177   2.469750   4.286990   4.940758   0.000000
    11  I    3.024720   5.164541   5.987097   5.238353   3.050131
    12  C    3.857928   5.428993   4.678475   2.680570   4.726967
    13  O    4.222171   6.077788   5.711869   3.890736   4.884415
    14  O    4.805383   6.086381   4.839942   2.460361   5.760050
    15  C    3.843514   5.674443   7.151198   6.948449   3.265463
    16  C    3.891983   5.391482   7.036846   7.148298   3.221264
    17  C    5.254207   6.518126   8.357808   8.620857   4.451381
    18  C    6.241932   7.390793   9.117972   9.355967   5.536553
    19  C    5.858070   7.035506   9.073495   9.457757   4.914778
    20  C    7.528220   8.572745  10.411925  10.733265   6.750523
    21  H    6.173423   7.314760   8.823227   8.958734   5.622428
    22  C    7.214637   8.267795  10.373512  10.824610   6.251707
    23  H    5.452112   6.650534   8.731547   9.139147   4.464740
    24  C    7.958067   8.970710  10.990692  11.410057   7.062673
    25  H    8.339348   9.328288  11.077559  11.372985   7.621519
    26  H    7.824345   8.816146  11.006874  11.522693   6.814907
    27  H    9.019769   9.968491  12.028913  12.489759   8.106919
    28  C    4.769792   6.314277   6.949868   6.335192   4.815310
    29  C    3.677037   5.001396   5.770961   5.541987   3.746246
    30  C    3.535399   4.546495   4.791520   4.517780   3.953906
    31  C    4.552926   5.583810   5.262868   4.437704   5.134821
    32  C    5.482318   6.792683   6.535410   5.391932   5.971110
    33  C    5.547725   7.082212   7.264501   6.256251   5.808348
    34  H    5.267963   6.893408   7.783346   7.231544   5.115246
    35  H    3.057711   3.631163   3.906771   4.117415   3.548028
    36  H    4.897540   5.639003   4.865736   3.971350   5.625842
    37  H    6.482595   8.112846   8.282751   7.115407   6.700520
    38  S    3.388293   4.438309   5.943987   6.330108   2.967920
    39  C    6.741131   7.997023   7.365505   5.893390   7.332308
    40  H    6.676824   7.857495   6.913272   5.220503   7.399900
    41  H    7.447527   8.513481   7.849980   6.560681   8.017491
    42  H    7.331027   8.771329   8.228976   6.613161   7.864144
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.404978   0.000000
    13  O    2.812750   1.255933   0.000000
    14  O    4.614848   1.242557   2.243788   0.000000
    15  C    2.157734   5.442611   4.926731   6.604036   0.000000
    16  C    3.110373   6.018802   5.733163   7.093540   1.342852
    17  C    4.474437   7.499302   7.152713   8.569880   2.401533
    18  C    5.479928   8.269530   7.975478   9.244425   3.537060
    19  C    5.081672   8.317114   7.877870   9.459995   2.962109
    20  C    6.738918   9.631632   9.287599  10.617874   4.694320
    21  H    5.469972   7.926737   7.723162   8.804230   3.805611
    22  C    6.424203   9.676908   9.209118  10.810402   4.282856
    23  H    4.729322   8.008688   7.537181   9.197143   2.790698
    24  C    7.151017  10.273738   9.849014  11.340686   5.002543
    25  H    7.562084  10.298553   9.989488  11.219547   5.600390
    26  H    7.056491  10.373010   9.859309  11.541823   4.977609
    27  H    8.208914  11.350078  10.905995  12.415583   6.057412
    28  C    3.726029   5.055328   4.980578   5.740500   3.542552
    29  C    3.545756   4.764429   4.931867   5.485650   3.430725
    30  C    4.100960   4.262190   4.772833   4.747716   4.534448
    31  C    4.735126   4.081267   4.677773   4.249516   5.485726
    32  C    4.881175   4.414506   4.727647   4.566733   5.572262
    33  C    4.394784   4.878550   4.864355   5.311790   4.689444
    34  H    3.834210   5.758829   5.482887   6.549478   3.142836
    35  H    4.448121   4.449188   5.122472   4.912635   4.906947
    36  H    5.463349   4.156401   4.983712   4.043151   6.407112
    37  H    4.933926   5.487817   5.299592   5.880090   5.157103
    38  S    3.793577   5.789569   5.882685   6.680990   2.898368
    39  C    6.035780   4.934157   5.281524   4.741479   6.923235
    40  H    6.160873   4.436475   4.943892   4.004928   7.337786
    41  H    6.968855   5.909676   6.336865   5.650024   7.686747
    42  H    6.175568   5.264400   5.380171   5.120725   7.039537
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499509   0.000000
    18  C    2.526661   1.399609   0.000000
    19  C    2.513471   1.397620   2.402992   0.000000
    20  C    3.802821   2.424098   1.388672   2.775719   0.000000
    21  H    2.733624   2.152536   1.084900   3.388315   2.144139
    22  C    3.797401   2.425940   2.777569   1.391928   2.404025
    23  H    2.704574   2.145518   3.385219   1.084616   3.860308
    24  C    4.306416   2.807719   2.412861   2.411876   1.393338
    25  H    4.668843   3.403171   2.144127   3.860746   1.085050
    26  H    4.659205   3.404228   3.862522   2.146821   3.390431
    27  H    5.391093   3.892471   3.395969   3.396521   2.153936
    28  C    3.170012   4.096627   4.085087   5.417038   5.372585
    29  C    2.832207   3.960696   4.162725   5.243588   5.524191
    30  C    4.049447   5.255063   5.484072   6.484897   6.829185
    31  C    5.169796   6.364545   6.482728   7.635432   7.803835
    32  C    5.381670   6.470481   6.455759   7.774310   7.719509
    33  C    4.509997   5.449026   5.360441   6.751495   6.578242
    34  H    2.782602   3.425982   3.319974   4.717974   4.538092
    35  H    4.362885   5.573509   5.912793   6.701412   7.237978
    36  H    6.112313   7.341988   7.489523   8.585521   8.808734
    37  H    5.095144   5.879795   5.684137   7.140629   6.785704
    38  S    1.818337   2.762854   3.201561   3.915455   4.521038
    39  C    6.833687   7.899325   7.823274   9.198391   9.035488
    40  H    7.345981   8.531946   8.591300   9.787107   9.856737
    41  H    7.442716   8.409614   8.182789   9.756975   9.334141
    42  H    7.074493   8.072842   7.969201   9.338707   9.125467
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862443   0.000000
    23  H    4.283626   2.151128   0.000000
    24  C    3.393209   1.390217   3.394507   0.000000
    25  H    2.462890   3.389258   4.945337   2.152295   0.000000
    26  H    4.947390   1.085017   2.472308   2.150618   4.290218
    27  H    4.288023   2.152237   4.292505   1.084753   2.482467
    28  C    3.347162   6.447970   5.806714   6.434484   5.725875
    29  C    3.524709   6.381224   5.520772   6.504535   5.984702
    30  C    4.811582   7.658486   6.664289   7.812847   7.248191
    31  C    5.703116   8.787929   7.838449   8.867337   8.124072
    32  C    5.619349   8.855890   8.059218   8.836982   7.958176
    33  C    4.549085   7.758543   7.118897   7.688452   6.815907
    34  H    2.665425   5.646892   5.206488   5.577359   4.905218
    35  H    5.338121   7.896685   6.791139   8.136533   7.708856
    36  H    6.711704   9.760385   8.737282   9.865216   9.120668
    37  H    4.885266   8.050656   7.558492   7.899626   6.942027
    38  S    2.914938   5.052972   4.181816   5.306454   5.156040
    39  C    6.950478  10.253736   9.484631  10.185789   9.193934
    40  H    7.768577  10.919209   9.971749  10.955433  10.086115
    41  H    7.229770  10.744931  10.125762  10.560144   9.381799
    42  H    7.124698  10.348216   9.641386  10.256865   9.261611
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482829   0.000000
    28  C    7.447653   7.424914   0.000000
    29  C    7.347776   7.537174   1.393906   0.000000
    30  C    8.597702   8.841198   2.405825   1.393118   0.000000
    31  C    9.751562   9.877682   2.773800   2.411721   1.390360
    32  C    9.845476   9.813170   2.427705   2.811235   2.426018
    33  C    8.755715   8.642429   1.388094   2.409436   2.771335
    34  H    6.650455   6.542691   1.084949   2.153109   3.391664
    35  H    8.782685   9.164700   3.391948   2.152790   1.085230
    36  H   10.707922  10.876842   3.859334   3.389902   2.140973
    37  H    9.039732   8.796014   2.138974   3.388204   3.856999
    38  S    5.968370   6.348641   2.787373   1.781883   2.732732
    39  C   11.245557  11.132585   3.809619   4.315938   3.805348
    40  H   11.879037  11.936368   4.521566   4.820866   4.081770
    41  H   11.771110  11.466559   4.353344   4.809118   4.239874
    42  H   11.326798  11.174945   4.034357   4.824007   4.568578
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394370   0.000000
    33  C    2.393149   1.397177   0.000000
    34  H    3.858703   3.406319   2.145981   0.000000
    35  H    2.147168   3.403801   3.856002   4.292527   0.000000
    36  H    1.085618   2.149072   3.381347   4.944232   2.459100
    37  H    3.380539   2.150869   1.085762   2.458224   4.941522
    38  S    4.035568   4.590728   4.070560   2.945497   2.854477
    39  C    2.520959   1.504738   2.528790   4.673917   4.667199
    40  H    2.730580   2.155277   3.346014   5.445788   4.782341
    41  H    2.962355   2.152061   3.131276   5.204329   5.038383
    42  H    3.409554   2.156321   2.654502   4.713474   5.513318
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283923   0.000000
    38  S    4.872439   4.925898   0.000000
    39  C    2.723079   2.733444   6.094812   0.000000
    40  H    2.571243   3.646698   6.573011   1.093083   0.000000
    41  H    3.011899   3.299141   6.539915   1.095295   1.763649
    42  H    3.751227   2.421463   6.588235   1.092236   1.772488
                   41         42
    41  H    0.000000
    42  H    1.766752   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.784906   -1.920998    2.763471
      2          6           0       -3.125885   -1.554567    2.750711
      3          6           0       -3.714991   -1.123199    1.568918
      4          6           0       -2.989273   -1.037619    0.380464
      5          6           0       -1.639557   -1.378046    0.432619
      6          6           0       -1.034387   -1.835434    1.596332
      7          1           0       -1.317043   -2.270950    3.677110
      8          1           0       -3.715402   -1.615432    3.659166
      9          1           0       -4.761976   -0.843905    1.539714
     10          1           0        0.012142   -2.114765    1.601408
     11         53           0       -0.377233   -1.249793   -1.297473
     12          6           0       -3.698998   -0.609820   -0.909926
     13          8           0       -3.083584   -0.882779   -1.970174
     14          8           0       -4.807724   -0.061309   -0.792416
     15          6           0        1.731277   -0.975495   -0.930367
     16          6           0        2.222807   -0.299188    0.120470
     17          6           0        3.712269   -0.126085    0.128655
     18          6           0        4.295307    1.136777    0.284066
     19          6           0        4.551531   -1.227545   -0.060467
     20          6           0        5.673753    1.294909    0.226693
     21          1           0        3.661449    2.002696    0.443494
     22          6           0        5.933757   -1.071167   -0.110086
     23          1           0        4.111900   -2.213664   -0.163839
     24          6           0        6.500313    0.190641    0.029762
     25          1           0        6.105790    2.284302    0.335226
     26          1           0        6.567393   -1.940168   -0.253626
     27          1           0        7.577319    0.314582   -0.007474
     28          6           0        0.421817    2.265655   -0.355962
     29          6           0        0.186358    1.543376    0.812731
     30          6           0       -1.027630    1.697991    1.478392
     31          6           0       -1.987136    2.574385    0.984039
     32          6           0       -1.770438    3.295276   -0.189684
     33          6           0       -0.553604    3.118924   -0.853249
     34          1           0        1.358218    2.144866   -0.890450
     35          1           0       -1.237308    1.115830    2.369935
     36          1           0       -2.930041    2.679567    1.511707
     37          1           0       -0.363019    3.660998   -1.774504
     38         16           0        1.424956    0.494777    1.548546
     39          6           0       -2.815788    4.240790   -0.716451
     40          1           0       -3.817817    3.815404   -0.617381
     41          1           0       -2.803324    5.183004   -0.158107
     42          1           0       -2.643350    4.475580   -1.769123
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2540433           0.1130460           0.1011632
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3349.9066479268 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3349.8704972604 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3349.8652723128 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.06D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.12D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.995428    0.090346    0.016386    0.026320 Ang=  10.96 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38685843.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for   3591.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.58D-15 for   2408   2007.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for   3591.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.97D-14 for   1882   1864.
 Error on total polarization charges =  0.06481
 SCF Done:  E(RwB97XD) =  -8316.25116380     A.U. after   19 cycles
            NFock= 19  Conv=0.75D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.28
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000120701    0.000203279   -0.000097446
      2        6          -0.000240154   -0.000141453   -0.000024774
      3        6           0.000042298    0.000019722    0.000502936
      4        6           0.000109976    0.001215017   -0.000262973
      5        6           0.001238303   -0.001275802    0.000806643
      6        6          -0.000128930   -0.000537976    0.000481581
      7        1           0.000013086   -0.000088968   -0.000080334
      8        1          -0.000009688    0.000051310   -0.000011492
      9        1           0.000010577    0.000016991    0.000056523
     10        1          -0.000637819   -0.000376411    0.000031467
     11       53          -0.000273315    0.000346840   -0.002017344
     12        6           0.000034090    0.000119849   -0.000493052
     13        8           0.000686211   -0.000068978   -0.000106766
     14        8           0.000171455    0.000097315    0.000392746
     15        6          -0.002051711    0.000299355    0.002772035
     16        6           0.000230938    0.001251786    0.001481942
     17        6           0.000619670   -0.000573898   -0.000014924
     18        6          -0.000810892   -0.000036809    0.000476643
     19        6          -0.000119911   -0.000295285   -0.000170620
     20        6           0.000502692   -0.000120418   -0.000110646
     21        1          -0.000011981    0.000132200   -0.000114503
     22        6          -0.000163699   -0.000150128   -0.000094484
     23        1           0.000196284   -0.000011975    0.000011339
     24        6          -0.000273951    0.000165720    0.000137706
     25        1          -0.000088115   -0.000092170    0.000054172
     26        1          -0.000046065    0.000030032    0.000052911
     27        1          -0.000054891   -0.000012436   -0.000006776
     28        6           0.000466435   -0.000369852    0.000070213
     29        6           0.000265259    0.001179026    0.000689676
     30        6          -0.000800265   -0.000157884    0.000104233
     31        6           0.000583660   -0.001054358    0.000062600
     32        6          -0.000245185    0.000240553   -0.000824097
     33        6          -0.000519722    0.000010472    0.000291150
     34        1          -0.000105611    0.000203097    0.000104913
     35        1           0.000033310    0.000382034    0.000284605
     36        1          -0.000190341   -0.000138571    0.000015941
     37        1           0.000003247    0.000005652    0.000000718
     38       16           0.001433838   -0.000459197   -0.004403398
     39        6           0.000061519    0.000073973   -0.000030216
     40        1          -0.000020041   -0.000023959   -0.000004279
     41        1           0.000020766   -0.000044043   -0.000001162
     42        1          -0.000052030   -0.000013653   -0.000013405
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004403398 RMS     0.000677106

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003674434 RMS     0.000726938
 Search for a local minimum.
 Step number   8 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8
 DE=  6.64D-05 DEPred=-5.69D-04 R=-1.17D-01
 Trust test=-1.17D-01 RLast= 5.04D-01 DXMaxT set to 5.95D-02
 ITU= -1  1  0 -1  1  0  1  0
     Eigenvalues ---   -0.00001   0.00267   0.00545   0.00625   0.01493
     Eigenvalues ---    0.01678   0.01702   0.01732   0.01742   0.01760
     Eigenvalues ---    0.01803   0.01853   0.01874   0.02014   0.02119
     Eigenvalues ---    0.02262   0.02305   0.02350   0.02420   0.02461
     Eigenvalues ---    0.02507   0.02548   0.02588   0.02618   0.02707
     Eigenvalues ---    0.02719   0.02800   0.02874   0.02912   0.02928
     Eigenvalues ---    0.02960   0.03085   0.03386   0.05558   0.05751
     Eigenvalues ---    0.06314   0.08555   0.09730   0.10537   0.10697
     Eigenvalues ---    0.11163   0.11171   0.11223   0.11359   0.11586
     Eigenvalues ---    0.11730   0.11911   0.12162   0.12214   0.12226
     Eigenvalues ---    0.12233   0.12473   0.12587   0.12656   0.14307
     Eigenvalues ---    0.14500   0.14586   0.16559   0.17177   0.18187
     Eigenvalues ---    0.18489   0.18674   0.18855   0.19246   0.19275
     Eigenvalues ---    0.19481   0.19546   0.19760   0.19962   0.20264
     Eigenvalues ---    0.20646   0.21704   0.22180   0.24671   0.25301
     Eigenvalues ---    0.26576   0.27789   0.28222   0.28679   0.29310
     Eigenvalues ---    0.32534   0.32999   0.33633   0.34186   0.34669
     Eigenvalues ---    0.35825   0.36025   0.36074   0.36104   0.36132
     Eigenvalues ---    0.36157   0.36213   0.36249   0.36270   0.36293
     Eigenvalues ---    0.36430   0.36467   0.36580   0.38206   0.40038
     Eigenvalues ---    0.42272   0.42291   0.42512   0.42579   0.42678
     Eigenvalues ---    0.46847   0.47372   0.47762   0.47788   0.48024
     Eigenvalues ---    0.48101   0.50529   0.51594   0.51605   0.51719
     Eigenvalues ---    0.55645   0.56045   0.79466   1.06727   2.06391
 Eigenvalue     1 is  -6.16D-06 should be greater than     0.000000 Eigenvector:
                          D94       D93       D95       D91       D90
   1                   -0.42425  -0.41600  -0.40781  -0.40741  -0.39916
                          D92       D85       D89       D83       D88
   1                   -0.39098  -0.02110   0.02075  -0.01889   0.01875
 Use linear search instead of GDIIS.
 Linear search step of   0.084 exceeds DXMaxT=   0.059 but not scaled.
 RFO step:  Lambda=-2.97815895D-04 EMin=-1.00000000D-04
 Quartic linear search produced a step of -0.57352.
 Iteration  1 RMS(Cart)=  0.13121091 RMS(Int)=  0.00371049
 Iteration  2 RMS(Cart)=  0.00633962 RMS(Int)=  0.00003963
 Iteration  3 RMS(Cart)=  0.00001918 RMS(Int)=  0.00003709
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003709
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62710   0.00027   0.00013   0.00019   0.00032   2.62742
    R2        2.62720  -0.00001   0.00034  -0.00012   0.00022   2.62743
    R3        2.04937  -0.00001  -0.00005   0.00002  -0.00003   2.04934
    R4        2.62513  -0.00008   0.00026  -0.00008   0.00018   2.62531
    R5        2.04974  -0.00002  -0.00006  -0.00000  -0.00007   2.04968
    R6        2.63643   0.00031  -0.00041   0.00032  -0.00009   2.63634
    R7        2.04845  -0.00000  -0.00003   0.00007   0.00004   2.04848
    R8        2.63232  -0.00093  -0.00082   0.00012  -0.00070   2.63162
    R9        2.89802  -0.00029  -0.00114   0.00058  -0.00056   2.89746
   R10        2.62506   0.00022  -0.00127   0.00016  -0.00110   2.62396
   R11        4.05439   0.00049  -0.00721   0.00627  -0.00094   4.05345
   R12        2.04691  -0.00059   0.00021  -0.00038  -0.00017   2.04674
   R13        4.07753  -0.00090   0.00336  -0.00484  -0.00148   4.07605
   R14        2.37337   0.00039   0.00173  -0.00043   0.00130   2.37467
   R15        2.34809  -0.00003  -0.00098  -0.00006  -0.00103   2.34706
   R16        2.53762  -0.00131   0.00348  -0.00388  -0.00040   2.53723
   R17        2.83366  -0.00048   0.00213  -0.00126   0.00087   2.83453
   R18        3.43616  -0.00365   0.00203  -0.01193  -0.00990   3.42626
   R19        2.64488  -0.00017  -0.00020  -0.00013  -0.00033   2.64454
   R20        2.64112   0.00008  -0.00001  -0.00011  -0.00012   2.64100
   R21        2.62421   0.00012   0.00056   0.00007   0.00063   2.62484
   R22        2.05016   0.00005  -0.00014   0.00007  -0.00007   2.05009
   R23        2.63036  -0.00028  -0.00009  -0.00040  -0.00048   2.62988
   R24        2.04963  -0.00005  -0.00005  -0.00015  -0.00020   2.04943
   R25        2.63303  -0.00020  -0.00029  -0.00042  -0.00071   2.63232
   R26        2.05045  -0.00009  -0.00003  -0.00015  -0.00018   2.05027
   R27        2.62713   0.00012   0.00016   0.00013   0.00029   2.62742
   R28        2.05039  -0.00007  -0.00001  -0.00014  -0.00015   2.05024
   R29        2.04989  -0.00006   0.00002  -0.00009  -0.00006   2.04982
   R30        2.63410  -0.00015   0.00020  -0.00123  -0.00103   2.63307
   R31        2.62312   0.00051  -0.00004   0.00163   0.00159   2.62471
   R32        2.05026  -0.00012  -0.00001  -0.00017  -0.00018   2.05008
   R33        2.63261   0.00056  -0.00012   0.00169   0.00157   2.63418
   R34        3.36727   0.00039  -0.00070   0.00117   0.00047   3.36774
   R35        2.62740  -0.00071  -0.00030  -0.00219  -0.00249   2.62491
   R36        2.05079  -0.00009  -0.00030  -0.00005  -0.00035   2.05044
   R37        2.63498   0.00046   0.00034   0.00167   0.00200   2.63698
   R38        2.05152   0.00019   0.00021  -0.00003   0.00018   2.05171
   R39        2.64028  -0.00016   0.00027  -0.00168  -0.00142   2.63886
   R40        2.84354  -0.00001  -0.00034   0.00004  -0.00031   2.84324
   R41        2.05179   0.00000   0.00001  -0.00010  -0.00010   2.05170
   R42        2.06563   0.00003   0.00008   0.00075   0.00084   2.06647
   R43        2.06981  -0.00003  -0.00013  -0.00046  -0.00059   2.06922
   R44        2.06403  -0.00000  -0.00011  -0.00020  -0.00031   2.06372
    A1        2.09070   0.00013   0.00098  -0.00012   0.00086   2.09157
    A2        2.10474  -0.00002  -0.00028   0.00009  -0.00019   2.10455
    A3        2.08774  -0.00011  -0.00071   0.00003  -0.00068   2.08706
    A4        2.09291  -0.00008   0.00032   0.00001   0.00032   2.09323
    A5        2.09644   0.00007  -0.00026  -0.00005  -0.00032   2.09613
    A6        2.09377   0.00001  -0.00004   0.00005   0.00001   2.09377
    A7        2.12134  -0.00026  -0.00137   0.00019  -0.00118   2.12016
    A8        2.10892   0.00009   0.00040  -0.00058  -0.00018   2.10874
    A9        2.05292   0.00018   0.00096   0.00039   0.00135   2.05427
   A10        2.04557   0.00033   0.00031  -0.00025   0.00007   2.04565
   A11        2.08651   0.00136   0.00439  -0.00162   0.00278   2.08928
   A12        2.15089  -0.00169  -0.00460   0.00167  -0.00292   2.14797
   A13        2.13407   0.00011   0.00192   0.00004   0.00195   2.13602
   A14        2.12386  -0.00367  -0.00754  -0.00236  -0.00991   2.11395
   A15        2.02517   0.00357   0.00566   0.00239   0.00804   2.03321
   A16        2.08102  -0.00023  -0.00219   0.00019  -0.00200   2.07902
   A17        2.09644  -0.00006   0.00132  -0.00053   0.00079   2.09723
   A18        2.10569   0.00029   0.00088   0.00035   0.00122   2.10691
   A19        2.03235  -0.00139  -0.06380   0.02312  -0.04068   1.99168
   A20        2.00747  -0.00059  -0.00185   0.00015  -0.00170   2.00577
   A21        2.04487  -0.00013   0.00132  -0.00013   0.00119   2.04606
   A22        2.23066   0.00073   0.00048  -0.00003   0.00045   2.23110
   A23        2.15897   0.00013  -0.01977   0.01830  -0.00146   2.15751
   A24        2.01086   0.00156  -0.00025   0.00257   0.00239   2.01324
   A25        2.31025  -0.00230   0.02473  -0.01180   0.01299   2.32325
   A26        1.96183   0.00074  -0.02438   0.00914  -0.01517   1.94667
   A27        2.11595  -0.00066   0.00265  -0.00361  -0.00095   2.11500
   A28        2.09989   0.00016  -0.00288   0.00224  -0.00063   2.09926
   A29        2.06687   0.00051   0.00040   0.00134   0.00175   2.06862
   A30        2.10792  -0.00036  -0.00035  -0.00075  -0.00110   2.10682
   A31        2.08645   0.00024   0.00011   0.00075   0.00087   2.08732
   A32        2.08879   0.00012   0.00021  -0.00000   0.00021   2.08900
   A33        2.10900  -0.00030  -0.00002  -0.00111  -0.00113   2.10787
   A34        2.07833   0.00034  -0.00008   0.00125   0.00117   2.07950
   A35        2.09584  -0.00004   0.00009  -0.00014  -0.00004   2.09580
   A36        2.09954  -0.00002  -0.00015  -0.00011  -0.00026   2.09928
   A37        2.08856  -0.00007   0.00000  -0.00021  -0.00020   2.08836
   A38        2.09508   0.00009   0.00015   0.00031   0.00046   2.09555
   A39        2.09795  -0.00003  -0.00033   0.00032  -0.00001   2.09794
   A40        2.08823   0.00001   0.00036  -0.00016   0.00020   2.08843
   A41        2.09699   0.00002  -0.00003  -0.00017  -0.00019   2.09680
   A42        2.08494   0.00020   0.00044   0.00034   0.00078   2.08572
   A43        2.09819  -0.00010  -0.00010  -0.00014  -0.00024   2.09795
   A44        2.10003  -0.00010  -0.00033  -0.00020  -0.00053   2.09950
   A45        2.09461  -0.00024   0.00015  -0.00039  -0.00024   2.09438
   A46        2.09572   0.00028  -0.00052   0.00107   0.00054   2.09627
   A47        2.09259  -0.00004   0.00032  -0.00066  -0.00035   2.09225
   A48        2.08324  -0.00004   0.00016   0.00042   0.00058   2.08382
   A49        2.13381   0.00104  -0.00757   0.00377  -0.00383   2.12998
   A50        2.06432  -0.00094   0.00752  -0.00364   0.00385   2.06816
   A51        2.09606   0.00017   0.00009  -0.00066  -0.00055   2.09551
   A52        2.09598   0.00006  -0.00056   0.00076   0.00019   2.09617
   A53        2.09082  -0.00024   0.00041  -0.00003   0.00038   2.09119
   A54        2.11522   0.00005  -0.00046   0.00085   0.00039   2.11561
   A55        2.08018  -0.00006   0.00054  -0.00024   0.00031   2.08049
   A56        2.08751   0.00000  -0.00009  -0.00065  -0.00074   2.08677
   A57        2.05994  -0.00018   0.00072  -0.00053   0.00018   2.06012
   A58        2.10781   0.00006  -0.00064  -0.00262  -0.00325   2.10456
   A59        2.11541   0.00012  -0.00009   0.00317   0.00308   2.11849
   A60        2.11700   0.00023  -0.00072   0.00035  -0.00038   2.11662
   A61        2.08005  -0.00012   0.00094  -0.00069   0.00025   2.08029
   A62        2.08614  -0.00012  -0.00022   0.00035   0.00014   2.08627
   A63        1.81073   0.00138   0.01409   0.00344   0.01752   1.82826
   A64        1.93968  -0.00003  -0.00095  -0.00206  -0.00301   1.93668
   A65        1.93283  -0.00005  -0.00011   0.00125   0.00114   1.93397
   A66        1.94205   0.00007   0.00010   0.00120   0.00129   1.94335
   A67        1.87444   0.00002  -0.00003  -0.00142  -0.00146   1.87299
   A68        1.89202  -0.00003   0.00025  -0.00142  -0.00117   1.89085
   A69        1.88030   0.00002   0.00079   0.00245   0.00324   1.88353
    D1        0.01616  -0.00001   0.00175  -0.00096   0.00079   0.01695
    D2       -3.13730   0.00004   0.00303  -0.00091   0.00212  -3.13518
    D3       -3.12838   0.00004   0.00024   0.00086   0.00111  -3.12727
    D4        0.00134   0.00009   0.00153   0.00092   0.00244   0.00378
    D5        0.00419  -0.00011  -0.00309  -0.00073  -0.00382   0.00037
    D6        3.13615   0.00015  -0.00175  -0.00107  -0.00283   3.13332
    D7       -3.13448  -0.00016  -0.00160  -0.00254  -0.00413  -3.13862
    D8       -0.00252   0.00009  -0.00026  -0.00288  -0.00315  -0.00567
    D9       -0.00720   0.00009   0.00097   0.00157   0.00253  -0.00468
   D10        3.13023   0.00009   0.00006   0.00167   0.00172   3.13195
   D11       -3.13694   0.00004  -0.00031   0.00151   0.00120  -3.13574
   D12        0.00049   0.00003  -0.00122   0.00162   0.00040   0.00089
   D13       -0.02155  -0.00006  -0.00220  -0.00043  -0.00263  -0.02418
   D14        3.09862   0.00010   0.00464  -0.01057  -0.00597   3.09265
   D15        3.12408  -0.00005  -0.00132  -0.00053  -0.00185   3.12223
   D16       -0.03894   0.00011   0.00551  -0.01067  -0.00519  -0.04413
   D17        0.04284  -0.00006   0.00089  -0.00133  -0.00044   0.04240
   D18       -3.11358   0.00029   0.01316   0.00483   0.01798  -3.09560
   D19       -3.07647  -0.00027  -0.00628   0.00926   0.00295  -3.07352
   D20        0.05030   0.00008   0.00599   0.01541   0.02136   0.07167
   D21       -2.83739  -0.00026  -0.02154   0.04524   0.02369  -2.81370
   D22        0.28507   0.00015  -0.02406   0.04460   0.02054   0.30561
   D23        0.28141  -0.00006  -0.01424   0.03443   0.02019   0.30161
   D24       -2.87931   0.00035  -0.01676   0.03379   0.01704  -2.86227
   D25       -0.03475   0.00015   0.00178   0.00191   0.00369  -0.03107
   D26        3.11653  -0.00011   0.00043   0.00226   0.00270   3.11922
   D27        3.12088  -0.00013  -0.00989  -0.00388  -0.01379   3.10709
   D28       -0.01103  -0.00038  -0.01123  -0.00353  -0.01478  -0.02581
   D29        2.69822  -0.00328   0.05807  -0.06121  -0.00314   2.69508
   D30       -0.45732  -0.00298   0.06963  -0.05543   0.01420  -0.44312
   D31       -0.55609  -0.00157  -0.11552   0.04856  -0.06696  -0.62305
   D32       -3.05519   0.00071  -0.04276   0.01547  -0.02707  -3.08226
   D33        0.06059   0.00105  -0.02109   0.01107  -0.01024   0.05035
   D34        2.22851   0.00029  -0.01947   0.01585  -0.00344   2.22508
   D35       -0.87934   0.00016  -0.02702   0.01676  -0.01005  -0.88939
   D36       -0.89245   0.00007  -0.03648   0.01966  -0.01702  -0.90947
   D37        2.28289  -0.00006  -0.04402   0.02058  -0.02364   2.25925
   D38       -0.90845   0.00223   0.09368  -0.01849   0.07529  -0.83316
   D39        2.20788   0.00257   0.11478  -0.02286   0.09183   2.29970
   D40       -3.08779  -0.00013  -0.00705  -0.00084  -0.00787  -3.09566
   D41        0.04547  -0.00015  -0.00969  -0.00027  -0.00995   0.03552
   D42        0.02068  -0.00000   0.00031  -0.00172  -0.00141   0.01927
   D43       -3.12925  -0.00003  -0.00232  -0.00116  -0.00348  -3.13273
   D44        3.09489   0.00008   0.00792  -0.00063   0.00731   3.10220
   D45       -0.05222   0.00005   0.00696  -0.00006   0.00691  -0.04531
   D46       -0.01390  -0.00002   0.00057   0.00036   0.00092  -0.01298
   D47        3.12217  -0.00005  -0.00040   0.00092   0.00052   3.12269
   D48       -0.01446   0.00002  -0.00109   0.00168   0.00059  -0.01387
   D49        3.12622   0.00003  -0.00078   0.00170   0.00093   3.12715
   D50        3.13548   0.00005   0.00155   0.00111   0.00266   3.13815
   D51       -0.00702   0.00006   0.00186   0.00113   0.00300  -0.00403
   D52        0.00084   0.00003  -0.00067   0.00107   0.00040   0.00124
   D53        3.13717  -0.00001  -0.00052   0.00022  -0.00030   3.13687
   D54       -3.13518   0.00006   0.00030   0.00049   0.00080  -3.13438
   D55        0.00115   0.00002   0.00045  -0.00035   0.00010   0.00125
   D56        0.00099  -0.00001   0.00098  -0.00021   0.00077   0.00176
   D57       -3.13364  -0.00001   0.00049  -0.00064  -0.00016  -3.13379
   D58       -3.13969  -0.00002   0.00067  -0.00023   0.00044  -3.13925
   D59        0.00887  -0.00001   0.00017  -0.00067  -0.00049   0.00838
   D60        0.00576  -0.00001  -0.00011  -0.00115  -0.00126   0.00451
   D61        3.14038  -0.00002   0.00039  -0.00071  -0.00033   3.14006
   D62       -3.13054   0.00003  -0.00026  -0.00030  -0.00056  -3.13109
   D63        0.00408   0.00002   0.00024   0.00014   0.00038   0.00446
   D64       -0.01107  -0.00012  -0.00929  -0.00022  -0.00952  -0.02058
   D65       -3.08677  -0.00106  -0.01146  -0.00995  -0.02140  -3.10817
   D66       -3.12829   0.00010  -0.00715  -0.00061  -0.00776  -3.13605
   D67        0.07920  -0.00084  -0.00932  -0.01034  -0.01965   0.05955
   D68        0.02306  -0.00012   0.00132  -0.00264  -0.00132   0.02174
   D69       -3.12200   0.00008   0.00203  -0.00021   0.00182  -3.12018
   D70        3.14033  -0.00033  -0.00083  -0.00223  -0.00305   3.13727
   D71       -0.00473  -0.00013  -0.00012   0.00020   0.00008  -0.00465
   D72       -0.00976   0.00026   0.01044   0.00079   0.01124   0.00147
   D73        3.10432  -0.00002   0.00792   0.00385   0.01177   3.11609
   D74        3.06856   0.00124   0.01199   0.01041   0.02241   3.09097
   D75       -0.10054   0.00096   0.00947   0.01347   0.02294  -0.07760
   D76       -0.69064  -0.00020  -0.10532   0.03076  -0.07457  -0.76521
   D77        2.51616  -0.00117  -0.10722   0.02098  -0.08624   2.42992
   D78        0.01930  -0.00017  -0.00367   0.00150  -0.00217   0.01713
   D79        3.13610  -0.00024  -0.00375  -0.00063  -0.00438   3.13172
   D80       -3.09486   0.00011  -0.00113  -0.00156  -0.00270  -3.09756
   D81        0.02194   0.00004  -0.00121  -0.00369  -0.00490   0.01703
   D82       -0.00760  -0.00007  -0.00424  -0.00422  -0.00846  -0.01606
   D83        3.14111  -0.00002  -0.00383  -0.00693  -0.01076   3.13035
   D84       -3.12429   0.00000  -0.00417  -0.00209  -0.00626  -3.13056
   D85        0.02441   0.00005  -0.00377  -0.00479  -0.00856   0.01585
   D86       -0.01361   0.00021   0.00542   0.00479   0.01021  -0.00340
   D87        3.13146   0.00001   0.00470   0.00236   0.00706   3.13852
   D88        3.12084   0.00017   0.00501   0.00748   0.01249   3.13333
   D89       -0.01727  -0.00004   0.00429   0.00505   0.00934  -0.00793
   D90       -0.71642  -0.00001  -0.01404  -0.10514  -0.11918  -0.83560
   D91        1.36554  -0.00004  -0.01477  -0.10744  -0.12222   1.24332
   D92       -2.82677  -0.00000  -0.01379  -0.10273  -0.11652  -2.94329
   D93        2.43251   0.00004  -0.01363  -0.10791  -0.12154   2.31097
   D94       -1.76871   0.00001  -0.01436  -0.11022  -0.12457  -1.89329
   D95        0.32216   0.00004  -0.01337  -0.10550  -0.11887   0.20329
         Item               Value     Threshold  Converged?
 Maximum Force            0.003674     0.000450     NO 
 RMS     Force            0.000727     0.000300     NO 
 Maximum Displacement     0.550288     0.001800     NO 
 RMS     Displacement     0.129722     0.001200     NO 
 Predicted change in Energy=-3.761342D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.151912   -3.059227    2.209294
      2          6           0       -2.513357   -2.873276    2.421465
      3          6           0       -3.278462   -2.208005    1.471702
      4          6           0       -2.711500   -1.709889    0.298368
      5          6           0       -1.339575   -1.881097    0.131575
      6          6           0       -0.557078   -2.560484    1.055792
      7          1           0       -0.547272   -3.588606    2.937466
      8          1           0       -2.980608   -3.255375    3.322645
      9          1           0       -4.342668   -2.062849    1.618247
     10          1           0        0.504494   -2.695648    0.888826
     11         53           0       -0.324339   -1.090985   -1.584822
     12          6           0       -3.604729   -1.039101   -0.751922
     13          8           0       -3.101924   -0.957896   -1.900701
     14          8           0       -4.731455   -0.666592   -0.385430
     15          6           0        1.770300   -0.689723   -1.262458
     16          6           0        2.270246   -0.236251   -0.101809
     17          6           0        3.741709    0.054759   -0.106419
     18          6           0        4.236651    1.293354    0.317048
     19          6           0        4.648107   -0.903583   -0.568139
     20          6           0        5.596148    1.571894    0.257726
     21          1           0        3.549341    2.047035    0.686506
     22          6           0        6.011101   -0.627473   -0.620693
     23          1           0        4.277409   -1.873202   -0.882123
     24          6           0        6.490033    0.611744   -0.210702
     25          1           0        5.959670    2.542692    0.577935
     26          1           0        6.699197   -1.386324   -0.978130
     27          1           0        7.552261    0.828007   -0.249707
     28          6           0        0.096312    2.121510    0.206467
     29          6           0        0.075739    1.087134    1.139795
     30          6           0       -1.093857    0.833751    1.854588
     31          6           0       -2.226102    1.607342    1.633180
     32          6           0       -2.227840    2.632345    0.686295
     33          6           0       -1.048939    2.873306   -0.022320
     34          1           0        0.998781    2.325510   -0.359964
     35          1           0       -1.129922    0.016119    2.566980
     36          1           0       -3.132285    1.391865    2.191014
     37          1           0       -1.023959    3.663092   -0.766890
     38         16           0        1.526188    0.121073    1.512507
     39          6           0       -3.466734    3.452128    0.447870
     40          1           0       -4.344050    2.810069    0.330067
     41          1           0       -3.661583    4.117962    1.295036
     42          1           0       -3.369181    4.068452   -0.448373
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390369   0.000000
     3  C    2.406416   1.389252   0.000000
     4  C    2.811524   2.429048   1.395091   0.000000
     5  C    2.395856   2.757858   2.379516   1.392592   0.000000
     6  C    1.390374   2.406227   2.775456   2.436952   1.388540
     7  H    1.084466   2.154865   3.393218   3.895934   3.378810
     8  H    2.149919   1.084642   2.147485   3.406934   3.842468
     9  H    3.394559   2.155999   1.084011   2.127762   3.355860
    10  H    2.149304   3.389389   3.858536   3.415111   2.153489
    11  I    4.353639   4.900888   4.395102   3.102899   2.144994
    12  C    4.343503   3.824353   2.533237   1.533272   2.573023
    13  O    5.011008   4.764054   3.600978   2.356656   2.843998
    14  O    5.026969   4.203341   2.817105   2.374082   3.639666
    15  C    5.119271   6.057137   5.938924   4.854220   3.610266
    16  C    5.002155   6.016949   6.095237   5.210523   3.973763
    17  C    6.245556   7.354552   7.542770   6.702368   5.442759
    18  C    7.180680   8.206826   8.370763   7.569453   6.419177
    19  C    6.782415   8.006496   8.288122   7.454178   6.107165
    20  C    8.413811   9.497651   9.722144   8.932456   7.748762
    21  H    7.105953   7.998490   8.083365   7.311857   6.296003
    22  C    8.076572   9.325489   9.652574   8.837425   7.494659
    23  H    6.359327   7.617634   7.921097   7.089787   5.707727
    24  C    8.816561  10.006733  10.305580   9.503544   8.224000
    25  H    9.198773  10.223674  10.426458   9.661873   8.546819
    26  H    8.637024   9.931738  10.306819   9.502387   8.130073
    27  H    9.844790  11.052209  11.379156  10.587072   9.303191
    28  C    5.692927   6.055120   5.633349   4.750986   4.253027
    29  C    4.454578   4.902137   4.713679   4.037331   3.439479
    30  C    3.909535   4.009785   3.764490   3.392447   3.224833
    31  C    4.823138   4.558492   3.961113   3.608512   3.899994
    32  C    5.989252   5.779636   5.014943   4.386275   4.633345
    33  C    6.339215   6.414032   5.746529   4.885962   4.765763
    34  H    6.342079   6.862859   6.496351   5.521235   4.837877
    35  H    3.096155   3.206816   3.280638   3.259922   3.094281
    36  H    4.871800   4.315971   3.673941   3.657875   4.262321
    37  H    7.352796   7.423478   6.675617   5.731622   5.625378
    38  S    4.215690   5.109820   5.339563   4.773317   3.758757
    39  C    7.131533   6.694382   5.755066   5.219114   5.750491
    40  H    6.940452   6.326594   5.255462   4.805855   5.574343
    41  H    7.658091   7.173888   6.340020   5.988309   6.537130
    42  H    7.923590   7.560158   6.564208   5.863394   6.312905
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144255   0.000000
     8  H    3.390427   2.486067   0.000000
     9  H    3.859364   4.298059   2.486423   0.000000
    10  H    1.083089   2.469921   4.287506   4.942416   0.000000
    11  I    3.030913   5.170967   5.985280   5.229832   3.062816
    12  C    3.856243   5.427670   4.680117   2.685203   4.724607
    13  O    4.217272   6.070811   5.707580   3.891447   4.879293
    14  O    4.805140   6.089925   4.849442   2.472935   5.758121
    15  C    3.780306   5.604821   7.083563   6.895819   3.202190
    16  C    3.838732   5.330467   6.957978   7.072884   3.185573
    17  C    5.164281   6.398023   8.240450   8.533223   4.362891
    18  C    6.194970   7.320248   9.045075   9.303867   5.492546
    19  C    5.698808   6.818399   8.880676   9.325139   4.743814
    20  C    7.454908   8.458922  10.308103  10.669698   6.673466
    21  H    6.182902   7.321851   8.815044   8.946681   5.639598
    22  C    7.048980   8.027519  10.163986  10.689888   6.072785
    23  H    5.253583   6.388225   8.501134   8.977391   4.248243
    24  C    7.831272   8.779383  10.822763  11.306898   6.926362
    25  H    8.290884   9.246647  11.003617  11.332759   7.569399
    26  H    7.626861   8.526033  10.755865  11.363171   6.601075
    27  H    8.885245   9.760480  11.848081  12.382877   7.961370
    28  C    4.803055   6.362230   6.934616   6.261512   4.882340
    29  C    3.703057   5.048000   5.741383   5.447351   3.815266
    30  C    3.528036   4.585697   4.736663   4.359005   3.993004
    31  C    4.526565   5.614045   5.202845   4.236789   5.150334
    32  C    5.467490   6.825856   6.494786   5.233152   5.991175
    33  C    5.561504   7.125188   7.244368   6.156764   5.852913
    34  H    5.319586   6.945508   7.780966   7.190417   5.197675
    35  H    3.041500   3.670256   3.833893   3.942580   3.583462
    36  H    4.851957   5.660793   4.785440   3.705151   5.624022
    37  H    6.501772   8.156997   8.271515   7.034850   6.746194
    38  S    3.426272   4.482350   5.915083   6.262921   3.060516
    39  C    6.707248   8.018309   7.313772   5.705438   7.332139
    40  H    6.611405   7.883977   6.899573   5.040312   7.357548
    41  H    7.368638   8.472762   7.677306   6.226618   7.996655
    42  H    7.356170   8.835022   8.246818   6.543046   7.908635
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.384874   0.000000
    13  O    2.798655   1.256623   0.000000
    14  O    4.587082   1.242011   2.244164   0.000000
    15  C    2.156953   5.410513   4.921163   6.560681   0.000000
    16  C    3.108339   5.965110   5.711129   7.020644   1.342642
    17  C    4.475618   7.455424   7.147044   8.508390   2.403566
    18  C    5.486786   8.250471   7.990071   9.206616   3.536993
    19  C    5.078778   8.255994   7.863946   9.384334   2.968094
    20  C    6.748191   9.617319   9.312095  10.586966   4.697125
    21  H    5.478276   7.923006   7.743551   8.779772   3.801748
    22  C    6.425123   9.625531   9.208411  10.745203   4.289537
    23  H    4.720354   7.927217   7.505321   9.102870   2.798369
    24  C    7.157037  10.243165   9.865370  11.295418   5.007583
    25  H    7.574292  10.299295  10.025480  11.203915   5.602354
    26  H    7.055874  10.312256   9.853764  11.468614   4.985992
    27  H    8.216197  11.323282  10.928261  12.375052   6.063022
    28  C    3.702133   4.960410   4.914429   5.606352   3.586504
    29  C    3.511098   4.652452   4.850187   5.339567   3.435051
    30  C    4.015758   4.075039   4.620014   4.527784   4.498927
    31  C    4.610121   3.820076   4.453743   3.939842   5.443570
    32  C    4.758621   4.176578   4.510698   4.277810   5.551478
    33  C    4.322275   4.729832   4.735100   5.120903   4.709695
    34  H    3.863077   5.715465   5.474524   6.464435   3.240582
    35  H    4.371740   4.272384   4.979726   4.706788   4.855317
    36  H    5.320343   3.846254   4.718520   3.665058   6.347821
    37  H    4.874395   5.363881   5.192013   5.712898   5.196198
    38  S    3.806178   5.727124   5.850948   6.586401   2.901278
    39  C    5.886117   4.650773   5.009710   4.388367   6.892510
    40  H    5.919721   4.066129   4.551567   3.570601   7.222877
    41  H    6.823775   5.548744   6.024142   5.182716   7.691552
    42  H    6.097735   5.121984   5.238784   4.927514   7.051045
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499970   0.000000
    18  C    2.526239   1.399432   0.000000
    19  C    2.513368   1.397556   2.404036   0.000000
    20  C    3.802667   2.423478   1.389005   2.776477   0.000000
    21  H    2.733298   2.152881   1.084863   3.389331   2.144535
    22  C    3.796879   2.424884   2.778059   1.391673   2.404375
    23  H    2.705032   2.146095   3.386259   1.084510   3.860960
    24  C    4.305527   2.806135   2.412643   2.411778   1.392962
    25  H    4.668664   3.402573   2.144225   3.861411   1.084956
    26  H    4.658993   3.403430   3.862939   2.146649   3.390444
    27  H    5.390195   3.890855   3.395737   3.396162   2.153424
    28  C    3.221810   4.202175   4.223799   5.519967   5.527468
    29  C    2.847594   4.007266   4.246484   5.271294   5.611413
    30  C    4.036035   5.275895   5.566828   6.469782   6.917441
    31  C    5.160055   6.407143   6.602875   7.642335   7.942337
    32  C    5.392841   6.550409   6.612026   7.832946   7.907150
    33  C    4.548917   5.558919   5.527104   6.857050   6.777114
    34  H    2.871565   3.569908   3.465183   4.877290   4.699496
    35  H    4.329812   5.557099   5.957653   6.637804   7.279637
    36  H    6.090579   7.370064   7.604122   8.568344   8.941788
    37  H    5.147717   6.013973   5.870655   7.284665   7.017746
    38  S    1.813097   2.744787   3.185902   3.889137   4.499326
    39  C    6.842458   7.988179   8.001223   9.265805   9.257822
    40  H    7.294895   8.553464   8.713726   9.770203  10.017277
    41  H    7.489789   8.560515   8.444937   9.886267   9.657332
    42  H    7.103078   8.172602   8.132387   9.434637   9.333194
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862904   0.000000
    23  H    4.284732   2.150784   0.000000
    24  C    3.393039   1.390370   3.394329   0.000000
    25  H    2.463159   3.389587   4.945896   2.152160   0.000000
    26  H    4.947783   1.084939   2.472109   2.150575   4.290152
    27  H    4.287877   2.152028   4.291984   1.084720   2.482233
    28  C    3.487032   6.574636   5.884243   6.582788   5.890191
    29  C    3.632188   6.423995   5.523203   6.572139   6.087280
    30  C    4.939206   7.664373   6.608152   7.863212   7.369027
    31  C    5.869008   8.827562   7.793368   8.964493   8.306340
    32  C    5.806756   8.956271   8.067103   8.993818   8.188718
    33  C    4.725392   7.903016   7.185998   7.873135   7.042031
    34  H    2.770921   5.823353   5.352684   5.754401   5.053439
    35  H    5.436571   7.846635   6.686185   8.132282   7.784741
    36  H    6.880183   9.776755   8.660739   9.948158   9.305379
    37  H    5.063504   8.241504   7.666050   8.128969   7.199647
    38  S    2.912860   5.022481   4.156994   5.277307   5.137453
    39  C    7.159368  10.373733   9.492090  10.374908   9.471066
    40  H    7.938191  10.952159   9.885948  11.068081  10.310168
    41  H    7.527049  10.943034  10.181437  10.845097   9.775695
    42  H    7.296576  10.491478   9.693386  10.450332   9.508350
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482253   0.000000
    28  C    7.570090   7.581056   0.000000
    29  C    7.380636   7.608958   1.393362   0.000000
    30  C    8.583980   8.898507   2.406476   1.393946   0.000000
    31  C    9.769439   9.988443   2.773713   2.410916   1.389044
    32  C    9.930358   9.989100   2.427524   2.810662   2.426060
    33  C    8.893347   8.843957   1.388935   2.409527   2.772109
    34  H    6.830416   6.723300   1.084855   2.152872   3.392450
    35  H    8.708028   9.163689   3.392395   2.153497   1.085046
    36  H   10.696722  10.974269   3.859359   3.389594   2.140062
    37  H    9.229754   9.047471   2.139837   3.388265   3.857746
    38  S    5.935953   6.318125   2.784247   1.782130   2.736706
    39  C   11.348579  11.348607   3.811052   4.315215   3.803328
    40  H   11.885890  12.074225   4.495131   4.812349   4.098018
    41  H   11.950323  11.788143   4.392332   4.814312   4.206229
    42  H   11.463309  11.393763   4.028528   4.824729   4.576464
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.395430   0.000000
    33  C    2.393545   1.396427   0.000000
    34  H    3.858530   3.405861   2.146448   0.000000
    35  H    2.146062   3.403974   3.856754   4.293212   0.000000
    36  H    1.085716   2.149649   3.381398   4.944178   2.458350
    37  H    3.381063   2.150236   1.085712   2.458900   4.942300
    38  S    4.037726   4.591496   4.069614   2.940042   2.859694
    39  C    2.519398   1.504576   2.530188   4.675756   4.664491
    40  H    2.762311   2.153329   3.314503   5.408953   4.810463
    41  H    2.911728   2.152497   3.179702   5.260314   4.985205
    42  H    3.420023   2.156973   2.644508   4.703696   5.525219
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.284006   0.000000
    38  S    4.876131   4.923900   0.000000
    39  C    2.719392   2.736293   6.095790   0.000000
    40  H    2.634920   3.599162   6.564187   1.093526   0.000000
    41  H    2.917968   3.378684   6.552509   1.094984   1.762813
    42  H    3.766511   2.401216   6.587222   1.092073   1.771966
                   41         42
    41  H    0.000000
    42  H    1.768453   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.576227   -2.180899    2.644674
      2          6           0       -2.920410   -1.833728    2.720638
      3          6           0       -3.565107   -1.309939    1.607071
      4          6           0       -2.892316   -1.114675    0.400629
      5          6           0       -1.538479   -1.439164    0.366840
      6          6           0       -0.876672   -1.983491    1.459435
      7          1           0       -1.065995   -2.602945    3.503515
      8          1           0       -3.468688   -1.980370    3.644941
      9          1           0       -4.614877   -1.042693    1.647615
     10          1           0        0.172522   -2.244924    1.396763
     11         53           0       -0.363358   -1.110365   -1.397241
     12          6           0       -3.658721   -0.594463   -0.821225
     13          8           0       -3.093525   -0.794834   -1.925537
     14          8           0       -4.758340   -0.055105   -0.615016
     15          6           0        1.742611   -0.842149   -1.015926
     16          6           0        2.227729   -0.208460    0.063790
     17          6           0        3.719620   -0.058258    0.103933
     18          6           0        4.316846    1.190935    0.307028
     19          6           0        4.545196   -1.168280   -0.094655
     20          6           0        5.698955    1.327909    0.288364
     21          1           0        3.692615    2.062897    0.471181
     22          6           0        5.930194   -1.032609   -0.105978
     23          1           0        4.093443   -2.144131   -0.235348
     24          6           0        6.512251    0.215885    0.082705
     25          1           0        6.143390    2.306827    0.434411
     26          1           0        6.554077   -1.907231   -0.257299
     27          1           0        7.591639    0.323070    0.075575
     28          6           0        0.293593    2.348657   -0.252963
     29          6           0        0.120796    1.532471    0.863029
     30          6           0       -1.102799    1.536568    1.530777
     31          6           0       -2.137540    2.347538    1.082355
     32          6           0       -1.987190    3.153832   -0.046587
     33          6           0       -0.755929    3.138048   -0.705187
     34          1           0        1.239339    2.350734   -0.784443
     35          1           0       -1.257797    0.888017    2.386746
     36          1           0       -3.087721    2.332855    1.607445
     37          1           0       -0.613185    3.753890   -1.587871
     38         16           0        1.444440    0.536063    1.519629
     39          6           0       -3.122315    4.015970   -0.528210
     40          1           0       -4.053699    3.445072   -0.577197
     41          1           0       -3.290116    4.855342    0.154643
     42          1           0       -2.917633    4.425250   -1.519783
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2604561           0.1130258           0.1024176
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3364.6060890993 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3364.5691663379 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3364.5638288943 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.03D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  7.97D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Lowest energy guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.997919    0.062367    0.011333    0.011833 Ang=   7.39 deg.
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999471   -0.028696   -0.005476   -0.014316 Ang=  -3.73 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38685843.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for     58.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.70D-15 for   1867     57.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   3581.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.25D-14 for   1890   1863.
 EnCoef did     1 forward-backward iterations
 Error on total polarization charges =  0.06489
 SCF Done:  E(RwB97XD) =  -8316.25149111     A.U. after   16 cycles
            NFock= 16  Conv=0.82D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.35
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000049465   -0.000039509    0.000053779
      2        6           0.000002590   -0.000049547   -0.000021755
      3        6          -0.000054537   -0.000013045   -0.000109777
      4        6          -0.000071379    0.000006233   -0.000132253
      5        6           0.000040804   -0.000411055    0.000062970
      6        6           0.000167939    0.000047513   -0.000242138
      7        1          -0.000013765   -0.000003743   -0.000010749
      8        1           0.000003743    0.000000191    0.000010628
      9        1          -0.000010848   -0.000008632    0.000051481
     10        1          -0.000011925    0.000014912   -0.000117855
     11       53           0.000312221   -0.000484825    0.000019241
     12        6           0.000095332   -0.000048375   -0.000134444
     13        8           0.000532577    0.000239694   -0.000074200
     14        8          -0.000274241   -0.000293264    0.000097820
     15        6          -0.001245892    0.000092206    0.000166755
     16        6          -0.000020894    0.001218214    0.000888686
     17        6           0.000046232   -0.000198228   -0.000053497
     18        6          -0.000096526   -0.000000073    0.000168948
     19        6          -0.000092145   -0.000047166   -0.000092747
     20        6           0.000055793   -0.000041101   -0.000035036
     21        1           0.000034684   -0.000012584   -0.000028515
     22        6           0.000019581   -0.000002318   -0.000056964
     23        1           0.000037316   -0.000020597    0.000042349
     24        6          -0.000045577   -0.000007696    0.000017426
     25        1          -0.000018281   -0.000015027   -0.000003182
     26        1          -0.000006081    0.000002603    0.000013240
     27        1          -0.000011033   -0.000011722    0.000004168
     28        6           0.000093057   -0.000205259    0.000049055
     29        6           0.000046367    0.000272998    0.000017061
     30        6           0.000134003    0.000486674    0.000223059
     31        6           0.000333358    0.000163371    0.000153030
     32        6          -0.000053444   -0.000027712    0.000022541
     33        6          -0.000040483   -0.000043283   -0.000076389
     34        1           0.000017992    0.000005221   -0.000029865
     35        1          -0.000005663    0.000123582   -0.000018183
     36        1          -0.000064800   -0.000095322   -0.000013148
     37        1          -0.000001126    0.000004944   -0.000001547
     38       16           0.000162685   -0.000753109   -0.000792345
     39        6          -0.000032491    0.000009514    0.000039043
     40        1           0.000050031    0.000150161   -0.000013934
     41        1           0.000033728   -0.000002633   -0.000018453
     42        1           0.000000563   -0.000002205   -0.000024304
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001245892 RMS     0.000237098

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006227777 RMS     0.000735185
 Search for a local minimum.
 Step number   9 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    8    7    9
 DE= -2.61D-04 DEPred=-3.76D-04 R= 6.94D-01
 TightC=F SS=  1.41D+00  RLast= 4.12D-01 DXNew= 1.0000D-01 1.2346D+00
 Trust test= 6.94D-01 RLast= 4.12D-01 DXMaxT set to 1.00D-01
 ITU=  1 -1  1  0 -1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00001   0.00308   0.00544   0.00627   0.01529
     Eigenvalues ---    0.01680   0.01692   0.01706   0.01741   0.01760
     Eigenvalues ---    0.01796   0.01833   0.01855   0.02029   0.02119
     Eigenvalues ---    0.02263   0.02308   0.02351   0.02420   0.02472
     Eigenvalues ---    0.02503   0.02549   0.02589   0.02630   0.02708
     Eigenvalues ---    0.02748   0.02793   0.02875   0.02899   0.02914
     Eigenvalues ---    0.02958   0.03111   0.03765   0.05558   0.05751
     Eigenvalues ---    0.06146   0.08498   0.10533   0.10695   0.10953
     Eigenvalues ---    0.11155   0.11169   0.11328   0.11491   0.11607
     Eigenvalues ---    0.11778   0.12095   0.12204   0.12223   0.12232
     Eigenvalues ---    0.12450   0.12546   0.12593   0.12646   0.14063
     Eigenvalues ---    0.14499   0.14611   0.16538   0.17144   0.17820
     Eigenvalues ---    0.18240   0.18645   0.18754   0.19140   0.19260
     Eigenvalues ---    0.19377   0.19491   0.19547   0.20007   0.20307
     Eigenvalues ---    0.20739   0.21692   0.22077   0.24551   0.25606
     Eigenvalues ---    0.26825   0.27605   0.28586   0.28982   0.29710
     Eigenvalues ---    0.32542   0.32989   0.33633   0.34191   0.34670
     Eigenvalues ---    0.35824   0.36030   0.36080   0.36103   0.36152
     Eigenvalues ---    0.36162   0.36248   0.36268   0.36288   0.36295
     Eigenvalues ---    0.36447   0.36503   0.36746   0.39907   0.40046
     Eigenvalues ---    0.42289   0.42353   0.42541   0.42585   0.42665
     Eigenvalues ---    0.46900   0.47374   0.47749   0.47789   0.48017
     Eigenvalues ---    0.48095   0.50972   0.51598   0.51688   0.51894
     Eigenvalues ---    0.55649   0.56283   0.79259   1.03810   2.28918
 RFO step:  Lambda=-2.76196590D-04 EMin=-6.58093961D-06
 Quartic linear search produced a step of -0.13527.
 Iteration  1 RMS(Cart)=  0.06093437 RMS(Int)=  0.00503196
 Iteration  2 RMS(Cart)=  0.00540920 RMS(Int)=  0.00003901
 Iteration  3 RMS(Cart)=  0.00004996 RMS(Int)=  0.00001037
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00001037
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62742   0.00014  -0.00001   0.00016   0.00015   2.62757
    R2        2.62743   0.00013   0.00005  -0.00016  -0.00011   2.62731
    R3        2.04934  -0.00001  -0.00001  -0.00000  -0.00001   2.04933
    R4        2.62531   0.00013   0.00004  -0.00023  -0.00019   2.62511
    R5        2.04968   0.00001  -0.00001  -0.00000  -0.00001   2.04967
    R6        2.63634  -0.00002  -0.00009   0.00076   0.00067   2.63701
    R7        2.04848   0.00002  -0.00001   0.00001  -0.00001   2.04848
    R8        2.63162  -0.00042  -0.00010   0.00022   0.00012   2.63174
    R9        2.89746  -0.00019  -0.00019   0.00045   0.00026   2.89772
   R10        2.62396  -0.00025  -0.00015   0.00049   0.00034   2.62430
   R11        4.05345  -0.00035  -0.00157   0.00430   0.00272   4.05617
   R12        2.04674   0.00000   0.00007  -0.00069  -0.00061   2.04613
   R13        4.07605  -0.00040   0.00099  -0.00958  -0.00859   4.06746
   R14        2.37467   0.00029   0.00023  -0.00005   0.00018   2.37485
   R15        2.34706   0.00019  -0.00009   0.00003  -0.00006   2.34700
   R16        2.53723   0.00078   0.00087  -0.00199  -0.00112   2.53611
   R17        2.83453  -0.00015   0.00039  -0.00178  -0.00140   2.83313
   R18        3.42626  -0.00075   0.00182  -0.01123  -0.00941   3.41685
   R19        2.64454  -0.00004  -0.00000  -0.00020  -0.00021   2.64434
   R20        2.64100   0.00003   0.00001   0.00010   0.00012   2.64112
   R21        2.62484   0.00002   0.00005   0.00008   0.00013   2.62497
   R22        2.05009  -0.00004  -0.00002  -0.00000  -0.00002   2.05007
   R23        2.62988  -0.00004   0.00004  -0.00028  -0.00024   2.62964
   R24        2.04943  -0.00001   0.00002  -0.00008  -0.00007   2.04936
   R25        2.63232  -0.00001   0.00003  -0.00028  -0.00026   2.63206
   R26        2.05027  -0.00002   0.00002  -0.00011  -0.00010   2.05017
   R27        2.62742  -0.00003  -0.00000   0.00015   0.00015   2.62756
   R28        2.05024  -0.00001   0.00002  -0.00009  -0.00008   2.05016
   R29        2.04982  -0.00001   0.00001  -0.00007  -0.00005   2.04977
   R30        2.63307  -0.00012   0.00019   0.00021   0.00040   2.63347
   R31        2.62471  -0.00011  -0.00022  -0.00060  -0.00082   2.62388
   R32        2.05008   0.00003   0.00002  -0.00007  -0.00005   2.05003
   R33        2.63418  -0.00018  -0.00024  -0.00060  -0.00085   2.63333
   R34        3.36774  -0.00000  -0.00023   0.00086   0.00064   3.36837
   R35        2.62491   0.00001   0.00027   0.00056   0.00082   2.62573
   R36        2.05044  -0.00011  -0.00002  -0.00004  -0.00007   2.05037
   R37        2.63698   0.00011  -0.00019  -0.00050  -0.00069   2.63629
   R38        2.05171   0.00006   0.00003   0.00011   0.00013   2.05184
   R39        2.63886  -0.00014   0.00025   0.00062   0.00087   2.63974
   R40        2.84324   0.00005  -0.00004  -0.00002  -0.00006   2.84318
   R41        2.05170   0.00001   0.00002   0.00016   0.00018   2.05187
   R42        2.06647  -0.00012  -0.00009  -0.00137  -0.00146   2.06500
   R43        2.06922  -0.00003   0.00005   0.00068   0.00073   2.06995
   R44        2.06372   0.00002   0.00002   0.00048   0.00050   2.06422
    A1        2.09157  -0.00002   0.00011  -0.00004   0.00007   2.09164
    A2        2.10455  -0.00000  -0.00004   0.00011   0.00007   2.10462
    A3        2.08706   0.00002  -0.00007  -0.00006  -0.00014   2.08692
    A4        2.09323   0.00004   0.00003  -0.00006  -0.00003   2.09321
    A5        2.09613  -0.00003  -0.00002   0.00015   0.00013   2.09626
    A6        2.09377  -0.00001  -0.00001  -0.00010  -0.00011   2.09367
    A7        2.12016  -0.00018  -0.00016   0.00028   0.00012   2.12028
    A8        2.10874   0.00003   0.00012  -0.00074  -0.00062   2.10812
    A9        2.05427   0.00015   0.00004   0.00045   0.00049   2.05476
   A10        2.04565   0.00004   0.00006  -0.00031  -0.00025   2.04540
   A11        2.08928   0.00065   0.00066  -0.00138  -0.00073   2.08855
   A12        2.14797  -0.00069  -0.00069   0.00144   0.00074   2.14871
   A13        2.13602   0.00035   0.00019  -0.00018   0.00001   2.13604
   A14        2.11395  -0.00055  -0.00044  -0.00173  -0.00217   2.11178
   A15        2.03321   0.00021   0.00025   0.00191   0.00216   2.03537
   A16        2.07902  -0.00023  -0.00025   0.00027   0.00002   2.07904
   A17        2.09723   0.00022   0.00021  -0.00024  -0.00004   2.09719
   A18        2.10691   0.00001   0.00004  -0.00002   0.00003   2.10693
   A19        1.99168   0.00131  -0.00954   0.01655   0.00701   1.99869
   A20        2.00577  -0.00038  -0.00021   0.00120   0.00099   2.00676
   A21        2.04606   0.00002   0.00015  -0.00126  -0.00111   2.04495
   A22        2.23110   0.00036   0.00005   0.00007   0.00012   2.23122
   A23        2.15751   0.00623  -0.00446   0.01522   0.01076   2.16827
   A24        2.01324  -0.00192  -0.00038   0.00269   0.00230   2.01554
   A25        2.32325   0.00316   0.00408  -0.01436  -0.01028   2.31296
   A26        1.94667  -0.00124  -0.00370   0.01172   0.00801   1.95468
   A27        2.11500   0.00016   0.00075  -0.00155  -0.00079   2.11421
   A28        2.09926  -0.00023  -0.00059   0.00050  -0.00010   2.09917
   A29        2.06862   0.00008  -0.00014   0.00105   0.00091   2.06953
   A30        2.10682  -0.00009   0.00007  -0.00070  -0.00063   2.10619
   A31        2.08732   0.00006  -0.00009   0.00059   0.00050   2.08782
   A32        2.08900   0.00003   0.00002   0.00011   0.00013   2.08912
   A33        2.10787  -0.00001   0.00015  -0.00075  -0.00060   2.10727
   A34        2.07950   0.00004  -0.00018   0.00078   0.00060   2.08010
   A35        2.09580  -0.00003   0.00003  -0.00003  -0.00001   2.09580
   A36        2.09928   0.00003  -0.00000   0.00001   0.00001   2.09929
   A37        2.08836  -0.00003   0.00003  -0.00020  -0.00017   2.08819
   A38        2.09555  -0.00000  -0.00003   0.00019   0.00016   2.09571
   A39        2.09794  -0.00003  -0.00008   0.00005  -0.00003   2.09791
   A40        2.08843   0.00002   0.00006   0.00005   0.00011   2.08854
   A41        2.09680   0.00002   0.00002  -0.00010  -0.00008   2.09672
   A42        2.08572   0.00004  -0.00000   0.00033   0.00033   2.08605
   A43        2.09795  -0.00001   0.00001  -0.00013  -0.00012   2.09783
   A44        2.09950  -0.00003  -0.00001  -0.00020  -0.00021   2.09929
   A45        2.09438   0.00014   0.00007  -0.00066  -0.00059   2.09378
   A46        2.09627  -0.00006  -0.00020   0.00105   0.00085   2.09712
   A47        2.09225  -0.00008   0.00012  -0.00042  -0.00030   2.09195
   A48        2.08382  -0.00002  -0.00004   0.00022   0.00017   2.08399
   A49        2.12998  -0.00094  -0.00127   0.00347   0.00219   2.13217
   A50        2.06816   0.00095   0.00125  -0.00320  -0.00196   2.06620
   A51        2.09551  -0.00006   0.00010   0.00013   0.00023   2.09574
   A52        2.09617   0.00006  -0.00016   0.00074   0.00058   2.09674
   A53        2.09119   0.00001   0.00004  -0.00084  -0.00079   2.09040
   A54        2.11561   0.00007  -0.00016   0.00015  -0.00001   2.11560
   A55        2.08049  -0.00007   0.00009  -0.00069  -0.00060   2.07989
   A56        2.08677  -0.00000   0.00008   0.00048   0.00056   2.08733
   A57        2.06012  -0.00009   0.00015  -0.00079  -0.00066   2.05947
   A58        2.10456   0.00032   0.00029   0.00483   0.00511   2.10967
   A59        2.11849  -0.00023  -0.00044  -0.00408  -0.00453   2.11396
   A60        2.11662  -0.00004  -0.00012   0.00102   0.00090   2.11752
   A61        2.08029   0.00002   0.00019  -0.00072  -0.00053   2.07976
   A62        2.08627   0.00002  -0.00007  -0.00030  -0.00037   2.08590
   A63        1.82826   0.00016   0.00095  -0.00604  -0.00509   1.82317
   A64        1.93668   0.00015   0.00018   0.00418   0.00436   1.94104
   A65        1.93397  -0.00004  -0.00018  -0.00217  -0.00236   1.93161
   A66        1.94335  -0.00004  -0.00015  -0.00128  -0.00144   1.94191
   A67        1.87299  -0.00002   0.00019   0.00232   0.00251   1.87549
   A68        1.89085  -0.00006   0.00022   0.00131   0.00153   1.89238
   A69        1.88353   0.00001  -0.00025  -0.00438  -0.00464   1.87889
    D1        0.01695  -0.00001   0.00031   0.00082   0.00113   0.01808
    D2       -3.13518  -0.00004   0.00043   0.00004   0.00047  -3.13471
    D3       -3.12727   0.00006  -0.00009   0.00227   0.00218  -3.12509
    D4        0.00378   0.00003   0.00003   0.00149   0.00152   0.00531
    D5        0.00037   0.00009  -0.00021   0.00027   0.00006   0.00043
    D6        3.13332   0.00014  -0.00003   0.00144   0.00140   3.13473
    D7       -3.13862   0.00002   0.00018  -0.00117  -0.00099  -3.13960
    D8       -0.00567   0.00007   0.00036  -0.00000   0.00036  -0.00531
    D9       -0.00468  -0.00007  -0.00011  -0.00110  -0.00122  -0.00590
   D10        3.13195  -0.00004  -0.00022  -0.00231  -0.00253   3.12942
   D11       -3.13574  -0.00004  -0.00024  -0.00033  -0.00056  -3.13631
   D12        0.00089  -0.00001  -0.00034  -0.00154  -0.00188  -0.00099
   D13       -0.02418   0.00006  -0.00016   0.00028   0.00011  -0.02406
   D14        3.09265  -0.00010   0.00190  -0.01061  -0.00871   3.08394
   D15        3.12223   0.00004  -0.00006   0.00145   0.00139   3.12362
   D16       -0.04413  -0.00013   0.00200  -0.00944  -0.00743  -0.05157
   D17        0.04240   0.00004   0.00027   0.00084   0.00111   0.04351
   D18       -3.09560  -0.00044   0.00067  -0.00045   0.00022  -3.09538
   D19       -3.07352   0.00018  -0.00188   0.01217   0.01029  -3.06323
   D20        0.07167  -0.00030  -0.00148   0.01088   0.00940   0.08107
   D21       -2.81370  -0.00035  -0.00829  -0.00552  -0.01381  -2.82751
   D22        0.30561  -0.00028  -0.00845  -0.00496  -0.01341   0.29220
   D23        0.30161  -0.00050  -0.00609  -0.01711  -0.02320   0.27841
   D24       -2.86227  -0.00044  -0.00626  -0.01654  -0.02280  -2.88507
   D25       -0.03107  -0.00011  -0.00008  -0.00113  -0.00121  -0.03227
   D26        3.11922  -0.00016  -0.00026  -0.00230  -0.00257   3.11666
   D27        3.10709   0.00035  -0.00047   0.00010  -0.00037   3.10672
   D28       -0.02581   0.00030  -0.00065  -0.00107  -0.00172  -0.02753
   D29        2.69508   0.00084   0.01412  -0.02569  -0.01157   2.68351
   D30       -0.44312   0.00038   0.01450  -0.02691  -0.01241  -0.45553
   D31       -0.62305  -0.00349  -0.01819   0.04015   0.02196  -0.60109
   D32       -3.08226  -0.00327  -0.00642  -0.00534  -0.01171  -3.09397
   D33        0.05035  -0.00316  -0.00359   0.00207  -0.00157   0.04878
   D34        2.22508   0.00009  -0.00413   0.02187   0.01779   2.24287
   D35       -0.88939   0.00009  -0.00501   0.02170   0.01674  -0.87265
   D36       -0.90947  -0.00002  -0.00630   0.01618   0.00983  -0.89964
   D37        2.25925  -0.00002  -0.00719   0.01601   0.00877   2.26802
   D38       -0.83316  -0.00251   0.01191  -0.04417  -0.03223  -0.86540
   D39        2.29970  -0.00241   0.01465  -0.03700  -0.02238   2.27732
   D40       -3.09566   0.00002  -0.00060   0.00018  -0.00042  -3.09608
   D41        0.03552  -0.00001  -0.00094  -0.00042  -0.00136   0.03416
   D42        0.01927   0.00002   0.00026   0.00034   0.00060   0.01988
   D43       -3.13273  -0.00001  -0.00008  -0.00026  -0.00034  -3.13307
   D44        3.10220  -0.00001   0.00088  -0.00075   0.00014   3.10234
   D45       -0.04531  -0.00003   0.00071  -0.00082  -0.00011  -0.04542
   D46       -0.01298  -0.00002   0.00001  -0.00087  -0.00087  -0.01385
   D47        3.12269  -0.00003  -0.00016  -0.00095  -0.00111   3.12158
   D48       -0.01387  -0.00001  -0.00034   0.00032  -0.00001  -0.01388
   D49        3.12715  -0.00002  -0.00031   0.00032   0.00002   3.12716
   D50        3.13815   0.00002   0.00001   0.00092   0.00092   3.13907
   D51       -0.00403   0.00001   0.00003   0.00092   0.00095  -0.00307
   D52        0.00124   0.00001  -0.00021   0.00075   0.00054   0.00178
   D53        3.13687  -0.00001  -0.00008  -0.00008  -0.00016   3.13670
   D54       -3.13438   0.00002  -0.00004   0.00082   0.00078  -3.13359
   D55        0.00125   0.00001   0.00009  -0.00001   0.00008   0.00133
   D56        0.00176   0.00000   0.00013  -0.00044  -0.00031   0.00145
   D57       -3.13379   0.00001   0.00014  -0.00031  -0.00018  -3.13397
   D58       -3.13925   0.00001   0.00010  -0.00044  -0.00034  -3.13959
   D59        0.00838   0.00001   0.00011  -0.00031  -0.00020   0.00818
   D60        0.00451   0.00000   0.00015  -0.00009   0.00006   0.00456
   D61        3.14006  -0.00000   0.00014  -0.00022  -0.00008   3.13997
   D62       -3.13109   0.00001   0.00001   0.00074   0.00076  -3.13033
   D63        0.00446   0.00001   0.00001   0.00062   0.00062   0.00508
   D64       -0.02058  -0.00010  -0.00090   0.00255   0.00164  -0.01894
   D65       -3.10817   0.00027   0.00019  -0.00814  -0.00796  -3.11613
   D66       -3.13605  -0.00010  -0.00064   0.00382   0.00319  -3.13287
   D67        0.05955   0.00027   0.00046  -0.00687  -0.00642   0.05313
   D68        0.02174   0.00012   0.00049  -0.00102  -0.00053   0.02121
   D69       -3.12018   0.00002   0.00023   0.00046   0.00070  -3.11948
   D70        3.13727   0.00012   0.00022  -0.00227  -0.00205   3.13522
   D71       -0.00465   0.00002  -0.00004  -0.00079  -0.00082  -0.00547
   D72        0.00147   0.00003   0.00094  -0.00172  -0.00078   0.00069
   D73        3.11609   0.00016   0.00028  -0.00064  -0.00036   3.11572
   D74        3.09097  -0.00038  -0.00020   0.00880   0.00859   3.09956
   D75       -0.07760  -0.00026  -0.00087   0.00987   0.00900  -0.06860
   D76       -0.76521   0.00104  -0.01476   0.05645   0.04170  -0.72352
   D77        2.42992   0.00143  -0.01362   0.04575   0.03213   2.46205
   D78        0.01713   0.00003  -0.00057  -0.00065  -0.00121   0.01592
   D79        3.13172   0.00001  -0.00029  -0.00297  -0.00326   3.12847
   D80       -3.09756  -0.00010   0.00010  -0.00174  -0.00165  -3.09921
   D81        0.01703  -0.00012   0.00038  -0.00407  -0.00369   0.01334
   D82       -0.01606  -0.00001   0.00015   0.00215   0.00229  -0.01377
   D83        3.13035   0.00004   0.00055   0.01097   0.01154  -3.14129
   D84       -3.13056   0.00000  -0.00014   0.00450   0.00436  -3.12620
   D85        0.01585   0.00006   0.00027   0.01332   0.01361   0.02946
   D86       -0.00340  -0.00006  -0.00010  -0.00132  -0.00142  -0.00482
   D87        3.13852   0.00004   0.00015  -0.00280  -0.00265   3.13587
   D88        3.13333  -0.00011  -0.00051  -0.01018  -0.01067   3.12267
   D89       -0.00793  -0.00001  -0.00025  -0.01167  -0.01190  -0.01983
   D90       -0.83560  -0.00003   0.01281   0.17908   0.19189  -0.64372
   D91        1.24332   0.00001   0.01305   0.18328   0.19632   1.43964
   D92       -2.94329  -0.00003   0.01251   0.17543   0.18794  -2.75535
   D93        2.31097   0.00002   0.01323   0.18818   0.20141   2.51239
   D94       -1.89329   0.00007   0.01347   0.19238   0.20585  -1.68744
   D95        0.20329   0.00002   0.01293   0.18453   0.19747   0.40076
         Item               Value     Threshold  Converged?
 Maximum Force            0.006228     0.000450     NO 
 RMS     Force            0.000735     0.000300     NO 
 Maximum Displacement     0.411995     0.001800     NO 
 RMS     Displacement     0.061789     0.001200     NO 
 Predicted change in Energy=-1.407697D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.171945   -3.080703    2.217118
      2          6           0       -2.535658   -2.897315    2.417136
      3          6           0       -3.294707   -2.239613    1.457445
      4          6           0       -2.719258   -1.745158    0.286273
      5          6           0       -1.345273   -1.912474    0.132440
      6          6           0       -0.568763   -2.585752    1.066393
      7          1           0       -0.572148   -3.606010    2.952203
      8          1           0       -3.009442   -3.276070    3.316308
      9          1           0       -4.360842   -2.098936    1.593966
     10          1           0        0.493959   -2.720073    0.908403
     11         53           0       -0.320868   -1.124866   -1.581459
     12          6           0       -3.608271   -1.093317   -0.779605
     13          8           0       -3.088736   -1.001426   -1.920209
     14          8           0       -4.748155   -0.744304   -0.431237
     15          6           0        1.761230   -0.687866   -1.254707
     16          6           0        2.265020   -0.236222   -0.095694
     17          6           0        3.733872    0.063927   -0.104250
     18          6           0        4.223130    1.296366    0.342772
     19          6           0        4.642875   -0.879071   -0.591903
     20          6           0        5.580523    1.584708    0.280543
     21          1           0        3.533472    2.037792    0.732078
     22          6           0        6.003523   -0.592813   -0.647551
     23          1           0        4.276525   -1.844462   -0.923403
     24          6           0        6.477079    0.640628   -0.214296
     25          1           0        5.939996    2.550657    0.619276
     26          1           0        6.694281   -1.339380   -1.025036
     27          1           0        7.537596    0.864568   -0.255694
     28          6           0        0.108375    2.104195    0.200907
     29          6           0        0.081025    1.082462    1.148198
     30          6           0       -1.086514    0.853034    1.873495
     31          6           0       -2.210857    1.638202    1.649851
     32          6           0       -2.205788    2.651923    0.691444
     33          6           0       -1.028428    2.867676   -0.028675
     34          1           0        1.008242    2.288208   -0.376353
     35          1           0       -1.128622    0.045350    2.596767
     36          1           0       -3.116533    1.438630    2.214523
     37          1           0       -0.998786    3.646787   -0.784375
     38         16           0        1.516197    0.091798    1.517054
     39          6           0       -3.427512    3.497819    0.455851
     40          1           0       -4.341732    2.906380    0.548085
     41          1           0       -3.484618    4.307881    1.190950
     42          1           0       -3.409108    3.952396   -0.537237
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390449   0.000000
     3  C    2.406378   1.389149   0.000000
     4  C    2.811764   2.429352   1.395446   0.000000
     5  C    2.395972   2.758036   2.379696   1.392658   0.000000
     6  C    1.390314   2.406294   2.775519   2.437173   1.388718
     7  H    1.084460   2.154975   3.393180   3.896156   3.378882
     8  H    2.150065   1.084637   2.147322   3.407200   3.842638
     9  H    3.394296   2.155531   1.084007   2.128384   3.356260
    10  H    2.148959   3.389139   3.858274   3.415006   2.153394
    11  I    4.356469   4.902614   4.395602   3.102493   2.146435
    12  C    4.343470   3.824142   2.533122   1.533407   2.573715
    13  O    5.011482   4.765800   3.603342   2.357586   2.843069
    14  O    5.026114   4.200456   2.813464   2.373384   3.641698
    15  C    5.136415   6.068553   5.943584   4.854612   3.615826
    16  C    5.025227   6.036740   6.110350   5.221668   3.986988
    17  C    6.272519   7.377895   7.559505   6.713285   5.455263
    18  C    7.195744   8.220167   8.382333   7.579631   6.430240
    19  C    6.822751   8.041080   8.310002   7.464738   6.119682
    20  C    8.432806   9.514512   9.735514   8.942841   7.760081
    21  H    7.109521   8.001814   8.089894   7.321618   6.306054
    22  C    8.116851   9.360590   9.674712   8.847985   7.506976
    23  H    6.409134   7.659865   7.946581   7.100293   5.720493
    24  C    8.846901  10.033489  10.323678   9.513946   8.235760
    25  H    9.211136  10.234716  10.436904   9.672001   8.557551
    26  H    8.684543   9.973338  10.332135   9.513091   8.142641
    27  H    9.876036  11.079992  11.397789  10.597522   9.314933
    28  C    5.708546   6.075992   5.659375   4.777062   4.272167
    29  C    4.477104   4.929082   4.746302   4.071847   3.469254
    30  C    3.949641   4.057176   3.822785   3.454813   3.278149
    31  C    4.865099   4.611413   4.031030   3.683062   3.957154
    32  C    6.021587   5.820727   5.069480   4.445463   4.678321
    33  C    6.359827   6.441184   5.781780   4.923042   4.793348
    34  H    6.348584   6.874042   6.509943   5.531852   4.841863
    35  H    3.149320   3.266694   3.348288   3.327826   3.154824
    36  H    4.919939   4.379370   3.759572   3.743325   4.324619
    37  H    7.368722   7.445597   6.704231   5.760155   5.644996
    38  S    4.216748   5.114926   5.346385   4.777898   3.757960
    39  C    7.174022   6.748317   5.825715   5.293315   5.806167
    40  H    6.976989   6.359098   5.329581   4.933333   5.689717
    41  H    7.809779   7.370136   6.555666   6.167941   6.662586
    42  H    7.877554   7.510644   6.506367   5.797947   6.253366
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144112   0.000000
     8  H    3.390512   2.486330   0.000000
     9  H    3.859428   4.297706   2.485636   0.000000
    10  H    1.082765   2.469531   4.287301   4.942155   0.000000
    11  I    3.034264   5.174293   5.987005   5.230060   3.067253
    12  C    3.856641   5.427528   4.679691   2.685418   4.724828
    13  O    4.216650   6.071035   5.709763   3.895152   4.877550
    14  O    4.806365   6.089012   4.845313   2.467081   5.760040
    15  C    3.797150   5.626571   7.095935   6.898248   3.227211
    16  C    3.860189   5.356740   6.978709   7.087080   3.211602
    17  C    5.186894   6.430563   8.266080   8.549053   4.390121
    18  C    6.209404   7.337377   9.058652   9.315478   5.509849
    19  C    5.729213   6.869742   8.920632   9.345214   4.780557
    20  C    7.471547   8.481549  10.326206  10.682932   6.693167
    21  H    6.190093   7.323767   8.816184   8.954080   5.648629
    22  C    7.078443   8.079420  10.205174  10.710409   6.107498
    23  H    5.290144   6.452364   8.550437   9.000334   4.293020
    24  C    7.854527   8.817724  10.853560  11.324114   6.953596
    25  H    8.303406   9.260406  11.014407  11.343544   7.584426
    26  H    7.660243   8.588191  10.805566  11.386476   6.639917
    27  H    8.908742   9.800236  11.880408  12.400663   7.988592
    28  C    4.816969   6.374887   6.955125   6.291329   4.891093
    29  C    3.726219   5.065849   5.766150   5.481804   3.832400
    30  C    3.569976   4.616411   4.777956   4.417407   4.024474
    31  C    4.569320   5.646525   5.250227   4.311816   5.182695
    32  C    5.500334   6.851389   6.532754   5.294286   6.016149
    33  C    5.581249   7.141599   7.270416   6.197192   5.866747
    34  H    5.322025   6.951167   7.793505   7.208069   5.195957
    35  H    3.094864   3.710583   3.884205   4.006346   3.623659
    36  H    4.899488   5.697934   4.842912   3.801022   5.660072
    37  H    6.515735   8.169889   8.293629   7.069176   6.755049
    38  S    3.423365   4.482702   5.921254   6.272544   3.053202
    39  C    6.749447   8.052904   7.364955   5.787061   7.365115
    40  H    6.683371   7.899415   6.903676   5.113454   7.427699
    41  H    7.485980   8.614764   7.890453   6.479004   8.080906
    42  H    7.306611   8.795114   8.201235   6.485865   7.864200
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.383931   0.000000
    13  O    2.791251   1.256717   0.000000
    14  O    4.590067   1.241977   2.244286   0.000000
    15  C    2.152410   5.405706   4.905444   6.561508   0.000000
    16  C    3.111913   5.974772   5.707634   7.039557   1.342050
    17  C    4.476192   7.463404   7.140075   8.526720   2.404176
    18  C    5.496630   8.264451   7.991514   9.232950   3.542607
    19  C    5.067384   8.256062   7.845838   9.393372   2.963064
    20  C    6.755387   9.629625   9.310609  10.611905   4.701976
    21  H    5.496435   7.943143   7.754038   8.813552   3.810166
    22  C    6.415075   9.625723   9.189983  10.754921   4.286575
    23  H    4.699668   7.921800   7.480067   9.104803   2.788223
    24  C    7.155291  10.248924   9.854507  11.312427   5.008651
    25  H    7.586246  10.315272  10.029171  11.233741   5.609093
    26  H    7.040449  10.308412   9.829698  11.473275   4.981185
    27  H    8.214071  11.328643  10.916569  12.391892   6.064197
    28  C    3.713209   4.999895   4.936146   5.665637   3.556170
    29  C    3.533390   4.696951   4.879046   5.399321   3.425070
    30  C    4.054012   4.145659   4.673340   4.612038   4.502185
    31  C    4.652738   3.913595   4.525885   4.055262   5.442841
    32  C    4.794075   4.261193   4.576820   4.388439   5.538856
    33  C    4.341909   4.786331   4.774172   5.200465   4.682651
    34  H    3.855891   5.736683   5.476351   6.506555   3.193041
    35  H    4.413553   4.341096   5.033970   4.784703   4.870596
    36  H    5.366260   3.951882   4.801110   3.798347   6.352174
    37  H    4.885037   5.410917   5.221484   5.784821   5.160243
    38  S    3.802086   5.739278   5.849386   6.613396   2.889736
    39  C    5.930522   4.757894   5.099376   4.530632   6.882515
    40  H    6.078919   4.277652   4.788885   3.801545   7.308544
    41  H    6.870976   5.750767   6.166423   5.454594   7.645760
    42  H    6.033757   5.055456   5.153213   4.885005   6.984210
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499230   0.000000
    18  C    2.524930   1.399323   0.000000
    19  C    2.512703   1.397618   2.404647   0.000000
    20  C    3.801302   2.423006   1.389075   2.776788   0.000000
    21  H    2.732273   2.153079   1.084850   3.389954   2.144665
    22  C    3.795802   2.424417   2.778405   1.391547   2.404555
    23  H    2.705123   2.146493   3.386864   1.084474   3.861230
    24  C    4.303996   2.805331   2.412593   2.411717   1.392827
    25  H    4.667261   3.402102   2.144139   3.861672   1.084905
    26  H    4.658217   3.403107   3.863242   2.146567   3.390470
    27  H    5.388636   3.890023   3.395630   3.395986   2.153204
    28  C    3.196348   4.171336   4.195703   5.485446   5.497327
    29  C    2.838315   3.993662   4.225103   5.261753   5.590130
    30  C    4.036950   5.269753   5.543643   6.473352   6.893637
    31  C    5.156924   6.394921   6.574305   7.637786   7.910971
    32  C    5.380436   6.527666   6.579521   7.811472   7.869843
    33  C    4.526088   5.526864   5.494164   6.820485   6.739425
    34  H    2.833903   3.528531   3.440406   4.825834   4.672491
    35  H    4.341133   5.562346   5.940268   6.658255   7.262723
    36  H    6.091252   7.361696   7.575905   8.570659   8.910690
    37  H    5.119029   5.974739   5.836380   7.235245   6.976641
    38  S    1.808118   2.747269   3.187069   3.894407   4.502942
    39  C    6.830240   7.961831   7.961878   9.240460   9.210614
    40  H    7.344356   8.586063   8.717291   9.815925  10.013468
    41  H    7.440609   8.473210   8.318533   9.805059   9.509011
    42  H    7.066485   8.144313   8.128958   9.390447   9.332104
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863238   0.000000
    23  H    4.285398   2.150637   0.000000
    24  C    3.393010   1.390447   3.394251   0.000000
    25  H    2.463151   3.389733   4.946116   2.152094   0.000000
    26  H    4.948076   1.084898   2.472039   2.150560   4.290116
    27  H    4.287792   2.151950   4.291767   1.084693   2.482095
    28  C    3.466676   6.538081   5.850593   6.547886   5.863631
    29  C    3.606273   6.411493   5.519116   6.554473   6.063242
    30  C    4.904157   7.662557   6.622788   7.849327   7.336678
    31  C    5.830891   8.816548   7.799789   8.941501   8.266261
    32  C    5.772167   8.928270   8.052676   8.958675   8.146734
    33  C    4.698764   7.861700   7.151735   7.831145   7.005660
    34  H    2.769136   5.772925   5.297160   5.713927   5.038090
    35  H    5.402038   7.861320   6.721503   8.130383   7.755798
    36  H    6.839533   9.772086   8.676554   9.928412   9.262945
    37  H    5.042802   8.186895   7.615907   8.077780   7.163688
    38  S    2.910752   5.028946   4.162252   5.282910   5.140233
    39  C    7.117814  10.339013   9.475996  10.330226   9.416689
    40  H    7.925096  10.986273   9.950384  11.079781  10.288126
    41  H    7.390362  10.836129  10.127050  10.707888   9.604061
    42  H    7.312748  10.453168   9.634399  10.431146   9.524082
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482027   0.000000
    28  C    7.532284   7.545760   0.000000
    29  C    7.370442   7.590708   1.393574   0.000000
    30  C    8.587720   8.883066   2.406391   1.393499   0.000000
    31  C    9.763324   9.963029   2.774063   2.411063   1.389479
    32  C    9.903940   9.951143   2.428165   2.810934   2.426113
    33  C    8.850553   8.800042   1.388500   2.408922   2.771355
    34  H    6.775782   6.683844   1.084828   2.153559   3.392573
    35  H    8.731137   9.160295   3.392514   2.153416   1.085011
    36  H   10.698792  10.951804   3.859749   3.389437   2.140140
    37  H    9.170771   8.993890   2.139199   3.387712   3.857074
    38  S    5.943319   6.324323   2.786386   1.782467   2.735075
    39  C   11.315574  11.299288   3.809157   4.315452   3.805900
    40  H   11.928737  12.080294   4.535139   4.821576   4.070551
    41  H   11.849562  11.637800   4.329666   4.808218   4.260603
    42  H   11.415748  11.377359   4.041459   4.822680   4.562030
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.395063   0.000000
    33  C    2.393156   1.396889   0.000000
    34  H    3.858836   3.406240   2.145854   0.000000
    35  H    2.145940   3.403641   3.855971   4.293722   0.000000
    36  H    1.085787   2.149723   3.381464   4.944512   2.457464
    37  H    3.380678   2.150500   1.085805   2.457718   4.941592
    38  S    4.037317   4.592282   4.070614   2.944016   2.857098
    39  C    2.522709   1.504544   2.527341   4.672434   4.667758
    40  H    2.713447   2.155819   3.363352   5.464334   4.765151
    41  H    2.993367   2.151071   3.097506   5.169266   5.069143
    42  H    3.402155   2.156122   2.665125   4.723176   5.503418
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.284180   0.000000
    38  S    4.874691   4.925409   0.000000
    39  C    2.725783   2.731129   6.096506   0.000000
    40  H    2.536221   3.674091   6.570853   1.092752   0.000000
    41  H    3.068516   3.243195   6.549034   1.095369   1.764122
    42  H    3.738556   2.442157   6.586574   1.092338   1.772530
                   41         42
    41  H    0.000000
    42  H    1.765985   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.622559   -2.139691    2.674316
      2          6           0       -2.964909   -1.782042    2.733753
      3          6           0       -3.597219   -1.273134    1.606397
      4          6           0       -2.913337   -1.101843    0.402140
      5          6           0       -1.561220   -1.434988    0.385142
      6          6           0       -0.912092   -1.966304    1.491883
      7          1           0       -1.122412   -2.552256    3.543624
      8          1           0       -3.521602   -1.909509    3.655860
      9          1           0       -4.645992   -1.000407    1.634062
     10          1           0        0.135056   -2.237124    1.441709
     11         53           0       -0.372283   -1.140375   -1.377474
     12          6           0       -3.670124   -0.608418   -0.836868
     13          8           0       -3.088712   -0.816068   -1.931481
     14          8           0       -4.778839   -0.080415   -0.651206
     15          6           0        1.727504   -0.854113   -1.000889
     16          6           0        2.222175   -0.216904    0.071660
     17          6           0        3.714206   -0.074197    0.105821
     18          6           0        4.317301    1.170155    0.320229
     19          6           0        4.533436   -1.186066   -0.108534
     20          6           0        5.699994    1.301025    0.296523
     21          1           0        3.697750    2.043113    0.496300
     22          6           0        5.918804   -1.056133   -0.125152
     23          1           0        4.076880   -2.158473   -0.257073
     24          6           0        6.507099    0.187809    0.074496
     25          1           0        6.149438    2.276217    0.451511
     26          1           0        6.538291   -1.931658   -0.288544
     27          1           0        7.586881    0.290306    0.063297
     28          6           0        0.331992    2.336491   -0.280515
     29          6           0        0.143338    1.549986    0.854328
     30          6           0       -1.076513    1.599719    1.526138
     31          6           0       -2.092711    2.427081    1.064116
     32          6           0       -1.926535    3.205645   -0.081495
     33          6           0       -0.698734    3.142756   -0.744705
     34          1           0        1.273877    2.301222   -0.817599
     35          1           0       -1.244734    0.974545    2.396833
     36          1           0       -3.041508    2.445113    1.591745
     37          1           0       -0.544537    3.734454   -1.641973
     38         16           0        1.437723    0.523038    1.523008
     39          6           0       -3.031931    4.099191   -0.574780
     40          1           0       -4.010530    3.635925   -0.427012
     41          1           0       -3.032785    5.049749   -0.030471
     42          1           0       -2.914025    4.325748   -1.636840
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2573395           0.1131422           0.1020540
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3359.2057840161 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3359.1692785592 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3359.1639505214 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.04D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.14D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999971    0.006205    0.000857    0.004269 Ang=   0.87 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38664300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for   3588.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.68D-15 for   1501     17.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   3588.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.56D-15 for   2029    296.
 Error on total polarization charges =  0.06491
 SCF Done:  E(RwB97XD) =  -8316.25158382     A.U. after   15 cycles
            NFock= 15  Conv=0.80D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.34
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000078213   -0.000056602    0.000042023
      2        6           0.000093986    0.000031880    0.000006606
      3        6          -0.000032811    0.000089653   -0.000086047
      4        6          -0.000119082   -0.000280972    0.000064598
      5        6          -0.000006488    0.000170724    0.000080085
      6        6          -0.000065605    0.000180812   -0.000272351
      7        1          -0.000011916    0.000014742    0.000015240
      8        1           0.000012885   -0.000017425   -0.000002124
      9        1          -0.000008533    0.000004662   -0.000046424
     10        1           0.000171662    0.000029944   -0.000152198
     11       53           0.000658732   -0.000061237    0.000404749
     12        6           0.000204581    0.000244415   -0.000077212
     13        8           0.000211593   -0.000033972    0.000164749
     14        8          -0.000266772    0.000145838    0.000111971
     15        6          -0.000699837   -0.000330265   -0.000896874
     16        6           0.000096056   -0.000088457    0.000321284
     17        6          -0.000247258    0.000225727   -0.000031098
     18        6           0.000200202   -0.000056133    0.000018090
     19        6           0.000024188    0.000089268   -0.000061405
     20        6          -0.000050123    0.000031309    0.000030259
     21        1           0.000022235   -0.000038924    0.000016285
     22        6           0.000042401    0.000037743   -0.000005066
     23        1          -0.000017246   -0.000000630    0.000052453
     24        6           0.000049467   -0.000047895   -0.000017883
     25        1           0.000029525    0.000016969   -0.000006874
     26        1           0.000010628   -0.000010800   -0.000015531
     27        1           0.000015279   -0.000009530    0.000012056
     28        6          -0.000119469    0.000028043   -0.000007825
     29        6          -0.000041492   -0.000387693   -0.000053534
     30        6           0.000225004    0.000121968    0.000047036
     31        6          -0.000111243    0.000081340   -0.000118052
     32        6          -0.000083900   -0.000136015    0.000027453
     33        6           0.000093923    0.000044794   -0.000045161
     34        1          -0.000002539   -0.000014509   -0.000000754
     35        1          -0.000032478   -0.000090516   -0.000051421
     36        1          -0.000034701    0.000009443    0.000037135
     37        1           0.000001968    0.000015156    0.000015034
     38       16          -0.000160268    0.000089640    0.000519511
     39        6           0.000097513    0.000096099   -0.000074918
     40        1          -0.000022098   -0.000110332    0.000039562
     41        1          -0.000013599   -0.000016680    0.000012041
     42        1          -0.000036156   -0.000011580   -0.000015468
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000896874 RMS     0.000169211

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002713969 RMS     0.000323021
 Search for a local minimum.
 Step number  10 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    7    9   10
 DE= -9.27D-05 DEPred=-1.41D-04 R= 6.59D-01
 TightC=F SS=  1.41D+00  RLast= 4.92D-01 DXNew= 1.6818D-01 1.4758D+00
 Trust test= 6.59D-01 RLast= 4.92D-01 DXMaxT set to 1.68D-01
 ITU=  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---   -0.00001   0.00286   0.00544   0.00638   0.01534
     Eigenvalues ---    0.01673   0.01705   0.01731   0.01745   0.01760
     Eigenvalues ---    0.01803   0.01835   0.01858   0.02028   0.02121
     Eigenvalues ---    0.02269   0.02305   0.02353   0.02420   0.02486
     Eigenvalues ---    0.02523   0.02549   0.02590   0.02644   0.02710
     Eigenvalues ---    0.02762   0.02799   0.02874   0.02879   0.02913
     Eigenvalues ---    0.02956   0.03089   0.03717   0.05558   0.05752
     Eigenvalues ---    0.05918   0.08264   0.10535   0.10696   0.11010
     Eigenvalues ---    0.11147   0.11171   0.11362   0.11574   0.11627
     Eigenvalues ---    0.11785   0.12094   0.12202   0.12222   0.12231
     Eigenvalues ---    0.12382   0.12497   0.12601   0.12736   0.13895
     Eigenvalues ---    0.14509   0.14708   0.16671   0.17146   0.18231
     Eigenvalues ---    0.18427   0.18622   0.18770   0.19261   0.19324
     Eigenvalues ---    0.19456   0.19547   0.19623   0.20008   0.20315
     Eigenvalues ---    0.21120   0.21719   0.22080   0.24578   0.25686
     Eigenvalues ---    0.26953   0.27951   0.28652   0.29107   0.29820
     Eigenvalues ---    0.32542   0.32970   0.33634   0.34194   0.34671
     Eigenvalues ---    0.35823   0.36031   0.36081   0.36105   0.36152
     Eigenvalues ---    0.36162   0.36250   0.36269   0.36289   0.36295
     Eigenvalues ---    0.36454   0.36503   0.36750   0.39940   0.40057
     Eigenvalues ---    0.42290   0.42362   0.42545   0.42588   0.42650
     Eigenvalues ---    0.47126   0.47372   0.47759   0.47794   0.48023
     Eigenvalues ---    0.48157   0.51482   0.51601   0.51687   0.52247
     Eigenvalues ---    0.56129   0.56373   0.79329   1.02040   2.47620
 Eigenvalue     1 is  -7.32D-06 should be greater than     0.000000 Eigenvector:
                          D94       D93       D95       D91       D90
   1                   -0.42419  -0.41601  -0.40783  -0.40743  -0.39925
                          D92       D85       D89       D83       D88
   1                   -0.39107  -0.02075   0.02053  -0.01854   0.01840
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.01087785D-04 EMin=-1.00000000D-04
 I=     1 Eig=   -1.00D-04 Dot1=  3.62D-06
 I=     1 Stepn=  4.20D-01 RXN=   4.20D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  3.62D-06.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  4.20D-01 in eigenvector direction(s).  Step.Grad=  6.48D-07.
 Quartic linear search produced a step of -0.17781.
 Iteration  1 RMS(Cart)=  0.04665170 RMS(Int)=  0.00472897
 Iteration  2 RMS(Cart)=  0.00519121 RMS(Int)=  0.00004364
 Iteration  3 RMS(Cart)=  0.00005651 RMS(Int)=  0.00000276
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000276
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62757   0.00005  -0.00003   0.00000  -0.00002   2.62755
    R2        2.62731   0.00010   0.00002   0.00001   0.00003   2.62735
    R3        2.04933   0.00000   0.00000  -0.00000   0.00000   2.04933
    R4        2.62511   0.00012   0.00003   0.00001   0.00004   2.62515
    R5        2.04967   0.00000   0.00000   0.00000   0.00000   2.04967
    R6        2.63701  -0.00015  -0.00012   0.00000  -0.00012   2.63690
    R7        2.04848   0.00000   0.00000   0.00000   0.00000   2.04848
    R8        2.63174  -0.00011  -0.00002  -0.00001  -0.00003   2.63171
    R9        2.89772  -0.00009  -0.00005  -0.00000  -0.00005   2.89767
   R10        2.62430  -0.00036  -0.00006  -0.00001  -0.00007   2.62423
   R11        4.05617  -0.00032  -0.00048   0.00007  -0.00041   4.05576
   R12        2.04613   0.00019   0.00011  -0.00000   0.00011   2.04624
   R13        4.06746  -0.00090   0.00153  -0.00083   0.00070   4.06817
   R14        2.37485  -0.00007  -0.00003   0.00002  -0.00001   2.37484
   R15        2.34700   0.00032   0.00001  -0.00000   0.00001   2.34701
   R16        2.53611   0.00042   0.00020  -0.00002   0.00018   2.53628
   R17        2.83313   0.00013   0.00025  -0.00010   0.00015   2.83328
   R18        3.41685   0.00030   0.00167  -0.00050   0.00117   3.41802
   R19        2.64434   0.00007   0.00004  -0.00000   0.00003   2.64437
   R20        2.64112   0.00002  -0.00002   0.00002  -0.00001   2.64111
   R21        2.62497   0.00004  -0.00002  -0.00000  -0.00003   2.62495
   R22        2.05007  -0.00003   0.00000  -0.00000   0.00000   2.05007
   R23        2.62964   0.00006   0.00004  -0.00001   0.00003   2.62968
   R24        2.04936  -0.00001   0.00001  -0.00001   0.00000   2.04936
   R25        2.63206   0.00003   0.00005  -0.00001   0.00004   2.63210
   R26        2.05017   0.00002   0.00002  -0.00000   0.00001   2.05019
   R27        2.62756  -0.00005  -0.00003   0.00000  -0.00002   2.62754
   R28        2.05016   0.00002   0.00001  -0.00000   0.00001   2.05017
   R29        2.04977   0.00001   0.00001  -0.00000   0.00001   2.04978
   R30        2.63347   0.00006  -0.00007  -0.00118  -0.00125   2.63222
   R31        2.62388  -0.00001   0.00015   0.00130   0.00145   2.62533
   R32        2.05003  -0.00000   0.00001  -0.00001  -0.00000   2.05003
   R33        2.63333  -0.00009   0.00015   0.00114   0.00129   2.63462
   R34        3.36837  -0.00008  -0.00011   0.00008  -0.00003   3.36834
   R35        2.62573   0.00011  -0.00015  -0.00130  -0.00145   2.62429
   R36        2.05037   0.00003   0.00001  -0.00000   0.00001   2.05038
   R37        2.63629  -0.00009   0.00012   0.00121   0.00133   2.63762
   R38        2.05184   0.00005  -0.00002   0.00018   0.00016   2.05200
   R39        2.63974   0.00006  -0.00016  -0.00126  -0.00142   2.63832
   R40        2.84318  -0.00003   0.00001   0.00010   0.00011   2.84328
   R41        2.05187   0.00000  -0.00003  -0.00012  -0.00015   2.05172
   R42        2.06500   0.00008   0.00026   0.00112   0.00138   2.06639
   R43        2.06995  -0.00001  -0.00013  -0.00071  -0.00084   2.06911
   R44        2.06422   0.00001  -0.00009  -0.00038  -0.00047   2.06375
    A1        2.09164  -0.00003  -0.00001  -0.00001  -0.00002   2.09162
    A2        2.10462  -0.00000  -0.00001  -0.00000  -0.00001   2.10461
    A3        2.08692   0.00003   0.00002   0.00001   0.00004   2.08696
    A4        2.09321   0.00004   0.00000   0.00002   0.00002   2.09323
    A5        2.09626  -0.00004  -0.00002  -0.00001  -0.00003   2.09623
    A6        2.09367   0.00000   0.00002  -0.00001   0.00001   2.09367
    A7        2.12028  -0.00013  -0.00002  -0.00001  -0.00004   2.12025
    A8        2.10812   0.00011   0.00011  -0.00003   0.00008   2.10820
    A9        2.05476   0.00003  -0.00009   0.00005  -0.00004   2.05472
   A10        2.04540   0.00002   0.00004  -0.00001   0.00004   2.04544
   A11        2.08855   0.00036   0.00013   0.00002   0.00016   2.08871
   A12        2.14871  -0.00038  -0.00013  -0.00002  -0.00015   2.14856
   A13        2.13604   0.00022  -0.00000   0.00003   0.00003   2.13606
   A14        2.11178   0.00007   0.00039  -0.00005   0.00033   2.11211
   A15        2.03537  -0.00029  -0.00038   0.00003  -0.00036   2.03501
   A16        2.07904  -0.00012  -0.00000  -0.00001  -0.00002   2.07902
   A17        2.09719   0.00020   0.00001   0.00005   0.00005   2.09725
   A18        2.10693  -0.00007  -0.00000  -0.00003  -0.00004   2.10689
   A19        1.99869  -0.00067  -0.00125   0.00076  -0.00049   1.99820
   A20        2.00676  -0.00039  -0.00018  -0.00000  -0.00018   2.00658
   A21        2.04495   0.00018   0.00020  -0.00004   0.00016   2.04511
   A22        2.23122   0.00021  -0.00002   0.00004   0.00002   2.23124
   A23        2.16827  -0.00271  -0.00191   0.00054  -0.00137   2.16689
   A24        2.01554   0.00055  -0.00041   0.00016  -0.00025   2.01529
   A25        2.31296  -0.00131   0.00183  -0.00070   0.00113   2.31409
   A26        1.95468   0.00076  -0.00142   0.00055  -0.00088   1.95380
   A27        2.11421   0.00030   0.00014  -0.00002   0.00012   2.11432
   A28        2.09917  -0.00013   0.00002   0.00001   0.00002   2.09919
   A29        2.06953  -0.00017  -0.00016   0.00002  -0.00015   2.06938
   A30        2.10619   0.00009   0.00011  -0.00001   0.00010   2.10628
   A31        2.08782  -0.00005  -0.00009   0.00002  -0.00006   2.08776
   A32        2.08912  -0.00004  -0.00002  -0.00001  -0.00003   2.08909
   A33        2.10727   0.00011   0.00011  -0.00001   0.00009   2.10736
   A34        2.08010  -0.00008  -0.00011   0.00002  -0.00009   2.08001
   A35        2.09580  -0.00003   0.00000  -0.00000  -0.00000   2.09579
   A36        2.09929   0.00001  -0.00000   0.00001   0.00000   2.09929
   A37        2.08819   0.00002   0.00003  -0.00001   0.00002   2.08821
   A38        2.09571  -0.00003  -0.00003   0.00000  -0.00003   2.09568
   A39        2.09791   0.00001   0.00000   0.00000   0.00001   2.09791
   A40        2.08854  -0.00000  -0.00002  -0.00000  -0.00002   2.08852
   A41        2.09672  -0.00000   0.00001   0.00000   0.00001   2.09673
   A42        2.08605  -0.00005  -0.00006   0.00000  -0.00005   2.08599
   A43        2.09783   0.00003   0.00002  -0.00000   0.00002   2.09785
   A44        2.09929   0.00002   0.00004  -0.00000   0.00003   2.09933
   A45        2.09378   0.00005   0.00011   0.00001   0.00012   2.09390
   A46        2.09712  -0.00003  -0.00015   0.00029   0.00014   2.09726
   A47        2.09195  -0.00002   0.00005  -0.00028  -0.00023   2.09172
   A48        2.08399  -0.00006  -0.00003  -0.00002  -0.00005   2.08393
   A49        2.13217   0.00009  -0.00039   0.00054   0.00015   2.13232
   A50        2.06620  -0.00003   0.00035  -0.00055  -0.00020   2.06601
   A51        2.09574   0.00004  -0.00004  -0.00000  -0.00005   2.09569
   A52        2.09674  -0.00002  -0.00010  -0.00020  -0.00030   2.09644
   A53        2.09040  -0.00002   0.00014   0.00024   0.00038   2.09078
   A54        2.11560  -0.00001   0.00000   0.00007   0.00007   2.11568
   A55        2.07989   0.00001   0.00011   0.00025   0.00035   2.08024
   A56        2.08733  -0.00001  -0.00010  -0.00029  -0.00039   2.08694
   A57        2.05947   0.00001   0.00012  -0.00005   0.00007   2.05954
   A58        2.10967  -0.00008  -0.00091  -0.00333  -0.00425   2.10542
   A59        2.11396   0.00007   0.00081   0.00346   0.00425   2.11821
   A60        2.11752  -0.00004  -0.00016  -0.00001  -0.00017   2.11735
   A61        2.07976   0.00002   0.00009  -0.00020  -0.00011   2.07965
   A62        2.08590   0.00001   0.00007   0.00021   0.00028   2.08618
   A63        1.82317  -0.00138   0.00090  -0.00041   0.00050   1.82367
   A64        1.94104  -0.00015  -0.00078  -0.00282  -0.00359   1.93744
   A65        1.93161   0.00003   0.00042   0.00178   0.00219   1.93380
   A66        1.94191   0.00006   0.00026   0.00103   0.00128   1.94319
   A67        1.87549   0.00003  -0.00045  -0.00221  -0.00265   1.87284
   A68        1.89238   0.00002  -0.00027  -0.00174  -0.00201   1.89037
   A69        1.87889   0.00001   0.00083   0.00399   0.00481   1.88370
    D1        0.01808  -0.00003  -0.00020  -0.00014  -0.00034   0.01774
    D2       -3.13471   0.00001  -0.00008  -0.00007  -0.00016  -3.13487
    D3       -3.12509  -0.00004  -0.00039  -0.00006  -0.00045  -3.12553
    D4        0.00531  -0.00000  -0.00027   0.00000  -0.00027   0.00504
    D5        0.00043  -0.00003  -0.00001   0.00003   0.00002   0.00045
    D6        3.13473   0.00001  -0.00025   0.00012  -0.00013   3.13459
    D7       -3.13960  -0.00002   0.00018  -0.00005   0.00013  -3.13948
    D8       -0.00531   0.00002  -0.00006   0.00004  -0.00002  -0.00533
    D9       -0.00590   0.00002   0.00022   0.00011   0.00033  -0.00557
   D10        3.12942   0.00007   0.00045   0.00012   0.00057   3.12999
   D11       -3.13631  -0.00001   0.00010   0.00005   0.00015  -3.13615
   D12       -0.00099   0.00004   0.00033   0.00006   0.00040  -0.00059
   D13       -0.02406   0.00004  -0.00002   0.00002   0.00000  -0.02406
   D14        3.08394   0.00020   0.00155  -0.00003   0.00151   3.08545
   D15        3.12362  -0.00001  -0.00025   0.00001  -0.00024   3.12339
   D16       -0.05157   0.00015   0.00132  -0.00004   0.00128  -0.05029
   D17        0.04351  -0.00009  -0.00020  -0.00014  -0.00033   0.04318
   D18       -3.09538  -0.00000  -0.00004  -0.00067  -0.00071  -3.09609
   D19       -3.06323  -0.00027  -0.00183  -0.00008  -0.00191  -3.06514
   D20        0.08107  -0.00019  -0.00167  -0.00061  -0.00229   0.07878
   D21       -2.82751  -0.00018   0.00246   0.00065   0.00310  -2.82440
   D22        0.29220  -0.00003   0.00238   0.00068   0.00307   0.29527
   D23        0.27841   0.00001   0.00412   0.00059   0.00471   0.28312
   D24       -2.88507   0.00015   0.00405   0.00062   0.00468  -2.88039
   D25       -0.03227   0.00009   0.00022   0.00011   0.00033  -0.03195
   D26        3.11666   0.00005   0.00046   0.00002   0.00048   3.11714
   D27        3.10672   0.00001   0.00007   0.00063   0.00069   3.10741
   D28       -0.02753  -0.00003   0.00031   0.00054   0.00084  -0.02669
   D29        2.68351  -0.00075   0.00206  -0.00137   0.00069   2.68420
   D30       -0.45553  -0.00067   0.00221  -0.00187   0.00033  -0.45519
   D31       -0.60109   0.00077  -0.00391   0.00207  -0.00183  -0.60292
   D32       -3.09397   0.00116   0.00208  -0.00011   0.00197  -3.09200
   D33        0.04878   0.00097   0.00028   0.00034   0.00063   0.04940
   D34        2.24287  -0.00002  -0.00316   0.00137  -0.00180   2.24107
   D35       -0.87265  -0.00002  -0.00298   0.00127  -0.00171  -0.87436
   D36       -0.89964   0.00013  -0.00175   0.00101  -0.00073  -0.90037
   D37        2.26802   0.00014  -0.00156   0.00091  -0.00064   2.26738
   D38       -0.86540   0.00116   0.00573  -0.00237   0.00336  -0.86203
   D39        2.27732   0.00097   0.00398  -0.00193   0.00206   2.27938
   D40       -3.09608   0.00001   0.00007  -0.00006   0.00002  -3.09606
   D41        0.03416   0.00002   0.00024  -0.00004   0.00020   0.03436
   D42        0.01988   0.00001  -0.00011   0.00004  -0.00007   0.01981
   D43       -3.13307   0.00001   0.00006   0.00006   0.00012  -3.13295
   D44        3.10234  -0.00001  -0.00002   0.00006   0.00004   3.10237
   D45       -0.04542  -0.00002   0.00002  -0.00005  -0.00003  -0.04545
   D46       -0.01385  -0.00001   0.00015  -0.00004   0.00012  -0.01373
   D47        3.12158  -0.00003   0.00020  -0.00015   0.00005   3.12163
   D48       -0.01388  -0.00001   0.00000  -0.00002  -0.00002  -0.01390
   D49        3.12716  -0.00001  -0.00000   0.00000  -0.00000   3.12716
   D50        3.13907  -0.00001  -0.00016  -0.00004  -0.00020   3.13887
   D51       -0.00307  -0.00001  -0.00017  -0.00001  -0.00018  -0.00326
   D52        0.00178   0.00001  -0.00010   0.00001  -0.00008   0.00170
   D53        3.13670   0.00000   0.00003  -0.00005  -0.00002   3.13668
   D54       -3.13359   0.00002  -0.00014   0.00013  -0.00001  -3.13361
   D55        0.00133   0.00002  -0.00001   0.00006   0.00005   0.00138
   D56        0.00145  -0.00000   0.00006  -0.00000   0.00005   0.00150
   D57       -3.13397   0.00001   0.00003   0.00004   0.00007  -3.13390
   D58       -3.13959   0.00000   0.00006  -0.00002   0.00004  -3.13955
   D59        0.00818   0.00001   0.00004   0.00002   0.00005   0.00823
   D60        0.00456  -0.00000  -0.00001   0.00000  -0.00001   0.00456
   D61        3.13997  -0.00001   0.00001  -0.00004  -0.00002   3.13995
   D62       -3.13033   0.00000  -0.00014   0.00007  -0.00007  -3.13040
   D63        0.00508  -0.00000  -0.00011   0.00003  -0.00008   0.00499
   D64       -0.01894  -0.00005  -0.00029  -0.00024  -0.00053  -0.01947
   D65       -3.11613  -0.00026   0.00142   0.00051   0.00193  -3.11420
   D66       -3.13287   0.00004  -0.00057  -0.00117  -0.00173  -3.13460
   D67        0.05313  -0.00017   0.00114  -0.00042   0.00073   0.05386
   D68        0.02121  -0.00002   0.00009  -0.00034  -0.00024   0.02097
   D69       -3.11948   0.00005  -0.00012  -0.00124  -0.00135  -3.12083
   D70        3.13522  -0.00011   0.00036   0.00059   0.00096   3.13618
   D71       -0.00547  -0.00004   0.00015  -0.00030  -0.00015  -0.00562
   D72        0.00069   0.00006   0.00014   0.00022   0.00036   0.00105
   D73        3.11572  -0.00009   0.00006   0.00161   0.00167   3.11739
   D74        3.09956   0.00027  -0.00153  -0.00048  -0.00200   3.09756
   D75       -0.06860   0.00012  -0.00160   0.00091  -0.00069  -0.06928
   D76       -0.72352   0.00009  -0.00741   0.00286  -0.00456  -0.72807
   D77        2.46205  -0.00012  -0.00571   0.00359  -0.00212   2.45992
   D78        0.01592  -0.00001   0.00022   0.00038   0.00060   0.01652
   D79        3.12847  -0.00007   0.00058   0.00130   0.00188   3.13035
   D80       -3.09921   0.00014   0.00029  -0.00100  -0.00070  -3.09991
   D81        0.01334   0.00008   0.00066  -0.00008   0.00058   0.01392
   D82       -0.01377  -0.00006  -0.00041  -0.00093  -0.00134  -0.01511
   D83       -3.14129  -0.00008  -0.00205  -0.00779  -0.00983   3.13206
   D84       -3.12620   0.00000  -0.00078  -0.00186  -0.00264  -3.12884
   D85        0.02946  -0.00003  -0.00242  -0.00872  -0.01113   0.01833
   D86       -0.00482   0.00007   0.00025   0.00092   0.00117  -0.00365
   D87        3.13587   0.00000   0.00047   0.00181   0.00228   3.13815
   D88        3.12267   0.00010   0.00190   0.00774   0.00965   3.13231
   D89       -0.01983   0.00003   0.00212   0.00863   0.01076  -0.00907
   D90       -0.64372   0.00003  -0.03412  -0.16786  -0.20198  -0.84570
   D91        1.43964  -0.00002  -0.03491  -0.17130  -0.20621   1.23343
   D92       -2.75535   0.00006  -0.03342  -0.16443  -0.19784  -2.95319
   D93        2.51239  -0.00000  -0.03581  -0.17491  -0.21072   2.30166
   D94       -1.68744  -0.00004  -0.03660  -0.17835  -0.21495  -1.90239
   D95        0.40076   0.00003  -0.03511  -0.17147  -0.20658   0.19418
         Item               Value     Threshold  Converged?
 Maximum Force            0.002714     0.000450     NO 
 RMS     Force            0.000323     0.000300     NO 
 Maximum Displacement     0.398636     0.001800     NO 
 RMS     Displacement     0.048411     0.001200     NO 
 Predicted change in Energy=-2.826441D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.170715   -3.073423    2.222416
      2          6           0       -2.533917   -2.887958    2.423909
      3          6           0       -3.293218   -2.229917    1.464617
      4          6           0       -2.718545   -1.737544    0.292261
      5          6           0       -1.345061   -1.907239    0.136710
      6          6           0       -0.568298   -2.580541    1.070382
      7          1           0       -0.570719   -3.598651    2.957396
      8          1           0       -3.007109   -3.265220    3.324022
      9          1           0       -4.358901   -2.087138    1.602489
     10          1           0        0.494116   -2.716343    0.911209
     11         53           0       -0.321419   -1.124378   -1.579546
     12          6           0       -3.607438   -1.083433   -0.772288
     13          8           0       -3.090742   -0.996754   -1.914582
     14          8           0       -4.744500   -0.727787   -0.421394
     15          6           0        1.762396   -0.691895   -1.255297
     16          6           0        2.266438   -0.238089   -0.097129
     17          6           0        3.735557    0.061127   -0.106619
     18          6           0        4.225674    1.294957    0.335654
     19          6           0        4.644064   -0.884263   -0.590543
     20          6           0        5.583246    1.582186    0.272495
     21          1           0        3.536484    2.038288    0.722146
     22          6           0        6.004937   -0.599165   -0.647081
     23          1           0        4.277094   -1.850673   -0.918374
     24          6           0        6.479288    0.635600   -0.218533
     25          1           0        5.943316    2.549215    0.607521
     26          1           0        6.695213   -1.347666   -1.021624
     27          1           0        7.539968    0.858661   -0.260600
     28          6           0        0.108242    2.104966    0.198198
     29          6           0        0.082219    1.083865    1.145234
     30          6           0       -1.085127    0.854054    1.872027
     31          6           0       -2.209432    1.638119    1.649079
     32          6           0       -2.206011    2.651436    0.689211
     33          6           0       -1.029811    2.868069   -0.031089
     34          1           0        1.007920    2.290381   -0.378906
     35          1           0       -1.125459    0.047382    2.596537
     36          1           0       -3.114231    1.439782    2.215750
     37          1           0       -1.000575    3.647800   -0.786048
     38         16           0        1.518958    0.096097    1.515671
     39          6           0       -3.435553    3.485016    0.450061
     40          1           0       -4.321253    2.853753    0.337136
     41          1           0       -3.620035    4.156967    1.294639
     42          1           0       -3.332703    4.095910   -0.449322
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390437   0.000000
     3  C    2.406404   1.389171   0.000000
     4  C    2.811734   2.429293   1.395385   0.000000
     5  C    2.395945   2.757983   2.379659   1.392642   0.000000
     6  C    1.390331   2.406283   2.775527   2.437146   1.388683
     7  H    1.084460   2.154956   3.393202   3.896129   3.378868
     8  H    2.150038   1.084638   2.147346   3.407145   3.842587
     9  H    3.394348   2.155600   1.084009   2.128305   3.356204
    10  H    2.149054   3.389203   3.858338   3.415016   2.153386
    11  I    4.356029   4.902347   4.395535   3.102554   2.146216
    12  C    4.343493   3.824191   2.533161   1.533381   2.573574
    13  O    5.011368   4.765418   3.602870   2.357426   2.843270
    14  O    5.026299   4.201044   2.814188   2.373480   3.641260
    15  C    5.135105   6.067747   5.943289   4.854601   3.615388
    16  C    5.023289   6.034969   6.108699   5.220158   3.985432
    17  C    6.270670   7.376108   7.557866   6.711911   5.454021
    18  C    7.194694   8.218859   8.380515   7.577606   6.428586
    19  C    6.820323   8.038975   8.308725   7.464277   6.119231
    20  C    8.431659   9.513102   9.733699   8.940958   7.758605
    21  H    7.109017   8.000854   8.087871   7.318954   6.303919
    22  C    8.114551   9.358503   9.673381   8.847452   7.506520
    23  H    6.406114   7.657459   7.945571   7.100521   5.720579
    24  C    8.845204  10.031741  10.322115   9.512773   8.234844
    25  H    9.210395  10.233552  10.434954   9.669721   8.555821
    26  H    8.681869   9.971010  10.330950   9.512999   8.142534
    27  H    9.874343  11.078217  11.396210  10.596368   9.314064
    28  C    5.705164   6.071580   5.653756   4.771211   4.267746
    29  C    4.473612   4.924891   4.740963   4.065979   3.464238
    30  C    3.944005   4.050459   3.814778   3.446752   3.271640
    31  C    4.858629   4.603371   4.021233   3.673588   3.950185
    32  C    6.016358   5.813913   5.060720   4.436598   4.672046
    33  C    6.356057   6.435930   5.774912   4.916100   4.788643
    34  H    6.346946   6.871359   6.506263   5.528217   4.839668
    35  H    3.143475   3.260334   3.341634   3.321682   3.149527
    36  H    4.913890   4.371433   3.750057   3.735207   4.319134
    37  H    7.365775   7.441176   6.698453   5.754659   5.641685
    38  S    4.216596   5.114223   5.345090   4.776547   3.757325
    39  C    7.161275   6.732297   5.806035   5.273910   5.791784
    40  H    6.972201   6.365252   5.307708   4.863197   5.618267
    41  H    7.690155   7.217055   6.397499   6.046711   6.579582
    42  H    7.950579   7.593940   6.609146   5.912387   6.350744
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144149   0.000000
     8  H    3.390498   2.486279   0.000000
     9  H    3.859438   4.297763   2.485738   0.000000
    10  H    1.082821   2.469661   4.287366   4.942221   0.000000
    11  I    3.033723   5.173781   5.986744   5.230059   3.066481
    12  C    3.856571   5.427571   4.679780   2.685458   4.724754
    13  O    4.216766   6.070960   5.709282   3.894477   4.877836
    14  O    4.806117   6.089214   4.846157   2.468325   5.759626
    15  C    3.795774   5.624894   7.095093   6.898110   3.225007
    16  C    3.858224   5.354714   6.976969   7.085394   3.209301
    17  C    5.185258   6.428543   8.264225   8.547300   4.388308
    18  C    6.208178   7.336642   9.057522   9.313343   5.508748
    19  C    5.727542   6.866566   8.918140   9.343964   4.778476
    20  C    7.470369   8.480628  10.324890  10.680782   6.692126
    21  H    6.189029   7.323970   8.815643   8.951606   5.647854
    22  C    7.076930   8.076411  10.202670  10.709051   6.105723
    23  H    5.288258   6.448125   8.547425   8.999504   4.290417
    24  C    7.853237   8.815782  10.851628  11.322357   6.952275
    25  H    8.302394   9.260173  11.013498  11.341137   7.583673
    26  H    7.658659   8.584481  10.802625  11.385352   6.637976
    27  H    8.907502   9.798284  11.878415  12.398868   7.987354
    28  C    4.813771   6.372237   6.950905   6.284993   4.888998
    29  C    3.722451   5.063221   5.762430   5.476119   3.829622
    30  C    3.564575   4.611856   4.771868   4.409179   4.020562
    31  C    4.563475   5.640995   5.242562   4.301154   5.178316
    32  C    5.495542   6.847074   6.526163   5.284231   6.012738
    33  C    5.577955   7.138646   7.265240   6.189143   5.864804
    34  H    5.320788   6.950087   7.790818   7.203567   5.195736
    35  H    3.089588   3.705605   3.878553   3.999932   3.619603
    36  H    4.894552   5.692564   4.834954   3.790047   5.656445
    37  H    6.513481   8.167570   8.289072   7.062081   6.754043
    38  S    3.423348   4.482910   5.920631   6.270828   3.053767
    39  C    6.737725   8.041911   7.349075   5.764508   7.356073
    40  H    6.644838   7.909853   6.934717   5.100484   7.385344
    41  H    7.399825   8.497806   7.718999   6.295200   8.019704
    42  H    7.384202   8.856667   8.278307   6.594929   7.931102
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.383971   0.000000
    13  O    2.792434   1.256712   0.000000
    14  O    4.589362   1.241983   2.244297   0.000000
    15  C    2.152781   5.405712   4.907193   6.560212   0.000000
    16  C    3.111281   5.972677   5.707722   7.035497   1.342144
    17  C    4.475934   7.461414   7.140462   8.522490   2.404135
    18  C    5.495200   8.260866   7.990334   9.226518   3.542095
    19  C    5.068708   8.255906   7.848117   9.391391   2.963597
    20  C    6.754304   9.626306   9.309796  10.605650   4.701541
    21  H    5.493965   7.938141   7.751382   8.805314   3.809405
    22  C    6.416239   9.625380   9.192171  10.752575   4.286919
    23  H    4.702230   7.923120   7.483756   9.104780   2.789262
    24  C    7.155382  10.247134   9.855285  11.308112   5.008612
    25  H    7.584553  10.311008  10.027417  11.226167   5.608473
    26  H    7.042320  10.309055   9.832875  11.472209   4.981699
    27  H    8.214224  11.326880  10.917427  12.387527   6.064155
    28  C    3.711286   4.991393   4.931329   5.653096   3.559678
    29  C    3.530394   4.689097   4.874333   5.388286   3.426203
    30  C    4.051025   4.136219   4.667589   4.599241   4.503166
    31  C    4.649731   3.901830   4.518732   4.038680   5.444243
    32  C    4.791212   4.248438   4.568564   4.369957   5.541410
    33  C    4.340411   4.775762   4.767791   5.184731   4.687051
    34  H    3.856068   5.730524   5.473809   6.496267   3.198635
    35  H    4.411255   4.334506   5.030184   4.775590   4.870612
    36  H    5.364604   3.941857   4.795508   3.782944   6.354030
    37  H    4.885139   5.401897   5.216730   5.770244   5.165962
    38  S    3.802225   5.736374   5.848956   6.607717   2.891099
    39  C    5.921456   4.732272   5.079044   4.496719   6.882842
    40  H    5.958008   4.152322   4.627179   3.685368   7.219297
    41  H    6.858164   5.633306   6.094267   5.298115   7.680118
    42  H    6.131610   5.196670   5.304786   5.026132   7.037948
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499310   0.000000
    18  C    2.525101   1.399341   0.000000
    19  C    2.512787   1.397616   2.404556   0.000000
    20  C    3.801478   2.423078   1.389062   2.776738   0.000000
    21  H    2.732420   2.153055   1.084850   3.389866   2.144633
    22  C    3.795944   2.424494   2.778353   1.391565   2.404525
    23  H    2.705107   2.146436   3.386771   1.084476   3.861182
    24  C    4.304204   2.805460   2.412603   2.411727   1.392848
    25  H    4.667442   3.402172   2.144148   3.861630   1.084913
    26  H    4.658315   3.403160   3.863196   2.146576   3.390465
    27  H    5.388849   3.890156   3.395647   3.396014   2.153239
    28  C    3.199209   4.174638   4.198601   5.489197   5.500408
    29  C    2.839339   3.994998   4.227079   5.262783   5.592075
    30  C    4.037740   5.270936   5.546120   6.473765   6.896077
    31  C    5.157792   6.396270   6.576734   7.638634   7.913529
    32  C    5.382424   6.530335   6.582675   7.814247   7.873339
    33  C    4.529662   5.531127   5.498118   6.825382   6.743751
    34  H    2.838384   3.533230   3.443167   4.831635   4.675411
    35  H    4.340771   5.562078   5.941604   6.656788   7.263850
    36  H    6.092312   7.362994   7.578254   8.571324   8.913059
    37  H    5.123292   5.979699   5.840185   7.241531   6.980972
    38  S    1.808738   2.747063   3.186850   3.894038   4.502487
    39  C    6.831811   7.966036   7.968930   9.244115   9.219058
    40  H    7.290113   8.538610   8.687911   9.757574   9.985998
    41  H    7.476905   8.534880   8.406301   9.862213   9.611174
    42  H    7.089286   8.145994   8.098802   9.404833   9.291608
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863185   0.000000
    23  H    4.285303   2.150654   0.000000
    24  C    3.393009   1.390435   3.394259   0.000000
    25  H    2.463133   3.389708   4.946075   2.152104   0.000000
    26  H    4.948029   1.084904   2.472039   2.150564   4.290121
    27  H    4.287796   2.151963   4.291795   1.084697   2.482116
    28  C    3.468690   6.542005   5.854326   6.551559   5.866258
    29  C    3.608584   6.412767   5.519689   6.556165   6.065381
    30  C    4.907537   7.663339   6.622333   7.851022   7.339724
    31  C    5.833943   8.817803   7.799904   8.943539   8.269355
    32  C    5.775230   8.931503   8.055058   8.962255   8.150377
    33  C    4.701803   7.866946   7.156608   7.836174   7.009564
    34  H    2.769386   5.778544   5.303475   5.718381   5.039658
    35  H    5.404698   7.860129   6.718987   8.130363   7.757765
    36  H    6.842592   9.773041   8.676491   9.930159   9.265872
    37  H    5.044807   8.193487   7.622631   8.083550   7.167045
    38  S    2.910704   5.028408   4.161947   5.282367   5.139792
    39  C    7.125753  10.344424   9.477716  10.337808   9.426755
    40  H    7.909313  10.932589   9.881269  11.039957  10.272644
    41  H    7.485474  10.910140  10.166308  10.802132   9.721866
    42  H    7.265802  10.453438   9.669067  10.406833   9.463282
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482065   0.000000
    28  C    7.536367   7.549458   0.000000
    29  C    7.371521   7.592438   1.392911   0.000000
    30  C    8.588043   8.884840   2.406369   1.394180   0.000000
    31  C    9.764235   9.965201   2.773917   2.410958   1.388714
    32  C    9.907147   9.954913   2.428063   2.810913   2.426111
    33  C    8.856048   8.805198   1.389267   2.409093   2.771492
    34  H    6.781871   6.688158   1.084827   2.153046   3.392725
    35  H    8.729270   9.160296   3.392300   2.153848   1.085017
    36  H   10.699329  10.953628   3.859704   3.389686   2.139739
    37  H    9.177981   8.999792   2.139756   3.387633   3.857140
    38  S    5.942721   6.323702   2.785931   1.782450   2.735461
    39  C   11.320473  11.307734   3.811359   4.315497   3.803742
    40  H   11.868474  12.042684   4.494486   4.814155   4.102097
    41  H   11.919329  11.740667   4.394649   4.813831   4.203376
    42  H   11.424498  11.345941   4.027809   4.824595   4.577105
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.395768   0.000000
    33  C    2.393166   1.396140   0.000000
    34  H    3.858695   3.405964   2.146404   0.000000
    35  H    2.145488   3.403907   3.856143   4.293671   0.000000
    36  H    1.085870   2.150184   3.381286   4.944481   2.457436
    37  H    3.380828   2.149932   1.085726   2.458131   4.941709
    38  S    4.036895   4.592188   4.070936   2.943716   2.857199
    39  C    2.520326   1.504601   2.529768   4.675339   4.664893
    40  H    2.767444   2.153866   3.312006   5.406495   4.815985
    41  H    2.908612   2.152355   3.182463   5.263352   4.980617
    42  H    3.421368   2.156896   2.643071   4.701692   5.526280
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.284119   0.000000
    38  S    4.874632   4.925501   0.000000
    39  C    2.721009   2.735614   6.096514   0.000000
    40  H    2.642992   3.594295   6.565186   1.093484   0.000000
    41  H    2.913311   3.383797   6.553532   1.094927   1.762636
    42  H    3.769000   2.398543   6.587740   1.092090   1.771638
                   41         42
    41  H    0.000000
    42  H    1.768527   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.618224   -2.141238    2.672840
      2          6           0       -2.960727   -1.784354    2.733140
      3          6           0       -3.593713   -1.274440    1.606591
      4          6           0       -2.910434   -1.101761    0.402260
      5          6           0       -1.558255   -1.434541    0.384274
      6          6           0       -0.908360   -1.966458    1.490230
      7          1           0       -1.117481   -2.554178    3.541627
      8          1           0       -3.516982   -1.913047    3.655344
      9          1           0       -4.642484   -1.001775    1.635016
     10          1           0        0.138999   -2.236555    1.439343
     11         53           0       -0.370086   -1.139305   -1.378490
     12          6           0       -3.667259   -0.605370   -0.835507
     13          8           0       -3.088053   -0.814995   -1.930908
     14          8           0       -4.773828   -0.073413   -0.648297
     15          6           0        1.730171   -0.854186   -1.001538
     16          6           0        2.223336   -0.215858    0.071157
     17          6           0        3.715237   -0.071072    0.105759
     18          6           0        4.316716    1.174483    0.317825
     19          6           0        4.536089   -1.182251   -0.105933
     20          6           0        5.699234    1.307129    0.294511
     21          1           0        3.695963    2.046981    0.491933
     22          6           0        5.921317   -1.050591   -0.122110
     23          1           0        4.080845   -2.155546   -0.252686
     24          6           0        6.507933    0.194497    0.075236
     25          1           0        6.147340    2.283235    0.447660
     26          1           0        6.541982   -1.925677   -0.283412
     27          1           0        7.587591    0.298368    0.064403
     28          6           0        0.326583    2.336438   -0.279624
     29          6           0        0.140379    1.547985    0.853456
     30          6           0       -1.079904    1.593805    1.526174
     31          6           0       -2.097759    2.418808    1.065886
     32          6           0       -1.934216    3.199179   -0.079733
     33          6           0       -0.706931    3.141063   -0.742757
     34          1           0        1.268823    2.305581   -0.816355
     35          1           0       -1.245457    0.967828    2.396810
     36          1           0       -3.045998    2.435384    1.594736
     37          1           0       -0.553869    3.735454   -1.638341
     38         16           0        1.438414    0.525718    1.522189
     39          6           0       -3.050227    4.079189   -0.573622
     40          1           0       -3.993819    3.528329   -0.617166
     41          1           0       -3.200688    4.930337    0.098519
     42          1           0       -2.835668    4.471477   -1.569982
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2578910           0.1131203           0.1021143
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.0756385699 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.0390703823 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.0337299259 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.04D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.06D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000   -0.000399    0.000021   -0.000731 Ang=  -0.10 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38901603.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.22D-15 for   1725.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.68D-15 for   1725    207.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.22D-15 for   1725.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.14D-15 for   2631   2627.
 Error on total polarization charges =  0.06490
 SCF Done:  E(RwB97XD) =  -8316.25158071     A.U. after   14 cycles
            NFock= 14  Conv=0.53D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.35
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000066692   -0.000049013    0.000038637
      2        6           0.000074653    0.000023813    0.000000973
      3        6          -0.000037429    0.000082232   -0.000076853
      4        6          -0.000107086   -0.000217764    0.000038628
      5        6          -0.000000748    0.000084241    0.000073225
      6        6          -0.000040821    0.000142886   -0.000249443
      7        1          -0.000011590    0.000011248    0.000010942
      8        1           0.000011844   -0.000014107   -0.000001160
      9        1          -0.000008620    0.000003182   -0.000031833
     10        1           0.000136221    0.000022015   -0.000144218
     11       53           0.000622485   -0.000102643    0.000316790
     12        6           0.000198957    0.000185451   -0.000105441
     13        8           0.000239330    0.000006321    0.000148364
     14        8          -0.000277002    0.000088233    0.000111123
     15        6          -0.000762095   -0.000265670   -0.000722057
     16        6           0.000085530    0.000081460    0.000374553
     17        6          -0.000197982    0.000164100   -0.000033925
     18        6           0.000155842   -0.000050914    0.000040308
     19        6           0.000009176    0.000071284   -0.000058563
     20        6          -0.000028840    0.000021051    0.000020065
     21        1           0.000021234   -0.000032843    0.000008781
     22        6           0.000036176    0.000029186   -0.000013845
     23        1          -0.000009323   -0.000004468    0.000047591
     24        6           0.000034446   -0.000038675   -0.000012322
     25        1           0.000022255    0.000011738   -0.000005802
     26        1           0.000008421   -0.000008455   -0.000011360
     27        1           0.000011131   -0.000009360    0.000010234
     28        6          -0.000097551   -0.000005615   -0.000005383
     29        6          -0.000016835   -0.000281614   -0.000038514
     30        6           0.000206514    0.000179292    0.000091413
     31        6          -0.000020519    0.000080934   -0.000048673
     32        6          -0.000043059   -0.000083500   -0.000019385
     33        6           0.000074411    0.000027777   -0.000038047
     34        1           0.000002047   -0.000009510   -0.000003987
     35        1          -0.000035762   -0.000074789   -0.000047262
     36        1          -0.000040758   -0.000012764    0.000028171
     37        1          -0.000002315    0.000013276    0.000006098
     38       16          -0.000126981   -0.000018194    0.000327005
     39        6          -0.000047976   -0.000003385    0.000039599
     40        1          -0.000007652   -0.000056585   -0.000039272
     41        1           0.000019426    0.000016368   -0.000011313
     42        1           0.000017535   -0.000006221   -0.000013841
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000762095 RMS     0.000148431

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001491930 RMS     0.000212544
 Search for a local minimum.
 Step number  11 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    8    7    9   11   10
 ITU=  0  1  1 -1  1  0 -1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.25957  -0.00000   0.00313   0.00610   0.00680
     Eigenvalues ---    0.01578   0.01670   0.01708   0.01740   0.01759
     Eigenvalues ---    0.01765   0.01805   0.01848   0.01876   0.02057
     Eigenvalues ---    0.02122   0.02274   0.02306   0.02352   0.02420
     Eigenvalues ---    0.02492   0.02548   0.02579   0.02583   0.02696
     Eigenvalues ---    0.02710   0.02781   0.02806   0.02875   0.02912
     Eigenvalues ---    0.02934   0.02956   0.03210   0.05047   0.05561
     Eigenvalues ---    0.05827   0.06003   0.08238   0.10535   0.10696
     Eigenvalues ---    0.11074   0.11153   0.11172   0.11361   0.11585
     Eigenvalues ---    0.11655   0.11841   0.12126   0.12205   0.12223
     Eigenvalues ---    0.12231   0.12417   0.12507   0.12601   0.12857
     Eigenvalues ---    0.14175   0.14510   0.16070   0.17011   0.17401
     Eigenvalues ---    0.18235   0.18529   0.18726   0.18791   0.19263
     Eigenvalues ---    0.19330   0.19475   0.19548   0.19866   0.20030
     Eigenvalues ---    0.20357   0.21465   0.21724   0.23556   0.25476
     Eigenvalues ---    0.26144   0.26925   0.28222   0.28619   0.29552
     Eigenvalues ---    0.32414   0.32881   0.33622   0.34147   0.34657
     Eigenvalues ---    0.35365   0.35822   0.36031   0.36082   0.36106
     Eigenvalues ---    0.36156   0.36171   0.36250   0.36269   0.36291
     Eigenvalues ---    0.36340   0.36452   0.36529   0.37140   0.40037
     Eigenvalues ---    0.42060   0.42290   0.42504   0.42580   0.42654
     Eigenvalues ---    0.43546   0.47372   0.47502   0.47764   0.47791
     Eigenvalues ---    0.48025   0.48263   0.51593   0.51616   0.51714
     Eigenvalues ---    0.55685   0.56056   0.79214   1.00378   1.49485
 RFO step:  Lambda=-2.59574063D-01 EMin=-2.59567739D-01
 I=     1 Eig=   -2.60D-01 Dot1=  5.39D-04
 I=     1 Stepn=  4.20D-01 RXN=   4.20D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  5.39D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  4.20D-01 in eigenvector direction(s).  Step.Grad=  2.55D-05.
 Skip linear search -- no minimum in search direction.
 Maximum step size (   0.168) exceeded in Quadratic search.
    -- Step size not scaled.
 Iteration  1 RMS(Cart)=  0.42391792 RMS(Int)=  0.01287769
 Iteration  2 RMS(Cart)=  0.20858350 RMS(Int)=  0.00215493
 Iteration  3 RMS(Cart)=  0.00638978 RMS(Int)=  0.00009065
 Iteration  4 RMS(Cart)=  0.00000722 RMS(Int)=  0.00009060
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009060
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62755   0.00006   0.00000  -0.00550  -0.00552   2.62203
    R2        2.62735   0.00009   0.00000   0.00247   0.00247   2.62981
    R3        2.04933   0.00000   0.00000   0.00040   0.00040   2.04974
    R4        2.62515   0.00011   0.00000   0.00345   0.00344   2.62859
    R5        2.04967   0.00000   0.00000   0.00011   0.00011   2.04978
    R6        2.63690  -0.00012   0.00000  -0.01123  -0.01123   2.62567
    R7        2.04848   0.00000   0.00000  -0.00023  -0.00023   2.04825
    R8        2.63171  -0.00013   0.00000   0.00626   0.00628   2.63800
    R9        2.89767  -0.00010   0.00000   0.00338   0.00338   2.90105
   R10        2.62423  -0.00033   0.00000  -0.00904  -0.00903   2.61521
   R11        4.05576  -0.00029   0.00000  -0.00111  -0.00111   4.05465
   R12        2.04624   0.00015   0.00000   0.00677   0.00677   2.05300
   R13        4.06817  -0.00081   0.00000   0.02144   0.02144   4.08961
   R14        2.37484  -0.00004   0.00000  -0.00822  -0.00822   2.36662
   R15        2.34701   0.00031   0.00000   0.00337   0.00337   2.35038
   R16        2.53628   0.00045   0.00000   0.02128   0.02128   2.55757
   R17        2.83328   0.00009   0.00000   0.00806   0.00806   2.84134
   R18        3.41802   0.00017   0.00000   0.10542   0.10542   3.52344
   R19        2.64437   0.00006   0.00000   0.00528   0.00529   2.64966
   R20        2.64111   0.00002   0.00000  -0.00061  -0.00060   2.64051
   R21        2.62495   0.00004   0.00000  -0.00219  -0.00220   2.62275
   R22        2.05007  -0.00003   0.00000   0.00006   0.00006   2.05013
   R23        2.62968   0.00004   0.00000   0.00403   0.00403   2.63371
   R24        2.04936  -0.00001   0.00000   0.00019   0.00019   2.04955
   R25        2.63210   0.00002   0.00000   0.00318   0.00317   2.63527
   R26        2.05019   0.00002   0.00000   0.00193   0.00193   2.05211
   R27        2.62754  -0.00004   0.00000  -0.00201  -0.00202   2.62553
   R28        2.05017   0.00001   0.00000   0.00123   0.00123   2.05140
   R29        2.04978   0.00001   0.00000   0.00103   0.00103   2.05081
   R30        2.63222   0.00003   0.00000   0.01187   0.01187   2.64409
   R31        2.62533  -0.00003   0.00000  -0.00257  -0.00257   2.62277
   R32        2.05003   0.00000   0.00000  -0.00103  -0.00103   2.04900
   R33        2.63462  -0.00009   0.00000  -0.00289  -0.00289   2.63173
   R34        3.36834  -0.00009   0.00000  -0.00532  -0.00532   3.36302
   R35        2.62429   0.00008   0.00000   0.00802   0.00801   2.63230
   R36        2.05038   0.00002   0.00000   0.00244   0.00244   2.05283
   R37        2.63762  -0.00003   0.00000  -0.01283  -0.01283   2.62479
   R38        2.05200   0.00005   0.00000  -0.00344  -0.00344   2.04855
   R39        2.63832   0.00003   0.00000   0.00713   0.00713   2.64546
   R40        2.84328  -0.00000   0.00000  -0.00694  -0.00694   2.83634
   R41        2.05172   0.00001   0.00000  -0.00109  -0.00109   2.05064
   R42        2.06639   0.00005   0.00000   0.01012   0.01012   2.07651
   R43        2.06911  -0.00001   0.00000   0.00034   0.00034   2.06946
   R44        2.06375   0.00001   0.00000  -0.00067  -0.00067   2.06308
    A1        2.09162  -0.00002   0.00000  -0.00128  -0.00128   2.09033
    A2        2.10461  -0.00000   0.00000  -0.00017  -0.00017   2.10443
    A3        2.08696   0.00003   0.00000   0.00143   0.00143   2.08839
    A4        2.09323   0.00004   0.00000  -0.00111  -0.00112   2.09211
    A5        2.09623  -0.00004   0.00000  -0.00053  -0.00052   2.09570
    A6        2.09367   0.00000   0.00000   0.00164   0.00164   2.09532
    A7        2.12025  -0.00014   0.00000   0.00033   0.00035   2.12060
    A8        2.10820   0.00009   0.00000   0.00718   0.00717   2.11537
    A9        2.05472   0.00004   0.00000  -0.00752  -0.00753   2.04720
   A10        2.04544   0.00003   0.00000   0.00301   0.00300   2.04844
   A11        2.08871   0.00037   0.00000  -0.00882  -0.00890   2.07980
   A12        2.14856  -0.00039   0.00000   0.00640   0.00632   2.15488
   A13        2.13606   0.00022   0.00000  -0.00502  -0.00506   2.13100
   A14        2.11211  -0.00002   0.00000   0.02803   0.02789   2.14000
   A15        2.03501  -0.00021   0.00000  -0.02306  -0.02318   2.01183
   A16        2.07902  -0.00013   0.00000   0.00391   0.00395   2.08297
   A17        2.09725   0.00019   0.00000  -0.00231  -0.00233   2.09491
   A18        2.10689  -0.00006   0.00000  -0.00163  -0.00165   2.10524
   A19        1.99820  -0.00035   0.00000  -0.00035  -0.00035   1.99784
   A20        2.00658  -0.00037   0.00000  -0.00267  -0.00268   2.00390
   A21        2.04511   0.00016   0.00000   0.01067   0.01066   2.05577
   A22        2.23124   0.00022   0.00000  -0.00823  -0.00825   2.22300
   A23        2.16689  -0.00149   0.00000  -0.15702  -0.15702   2.00988
   A24        2.01529   0.00022   0.00000   0.01420   0.01387   2.02917
   A25        2.31409  -0.00073   0.00000   0.01147   0.01113   2.32522
   A26        1.95380   0.00051   0.00000  -0.02567  -0.02599   1.92782
   A27        2.11432   0.00028   0.00000   0.00838   0.00837   2.12269
   A28        2.09919  -0.00015   0.00000   0.00601   0.00601   2.10520
   A29        2.06938  -0.00013   0.00000  -0.01442  -0.01440   2.05498
   A30        2.10628   0.00006   0.00000   0.01078   0.01078   2.11707
   A31        2.08776  -0.00003   0.00000  -0.00659  -0.00659   2.08116
   A32        2.08909  -0.00003   0.00000  -0.00415  -0.00416   2.08493
   A33        2.10736   0.00009   0.00000   0.00727   0.00728   2.11465
   A34        2.08001  -0.00006   0.00000  -0.00781  -0.00781   2.07220
   A35        2.09579  -0.00003   0.00000   0.00053   0.00053   2.09632
   A36        2.09929   0.00001   0.00000  -0.00081  -0.00081   2.09848
   A37        2.08821   0.00001   0.00000   0.00262   0.00262   2.09084
   A38        2.09568  -0.00002   0.00000  -0.00181  -0.00181   2.09387
   A39        2.09791   0.00000   0.00000   0.00244   0.00244   2.10035
   A40        2.08852  -0.00000   0.00000  -0.00186  -0.00186   2.08665
   A41        2.09673  -0.00000   0.00000  -0.00058  -0.00057   2.09616
   A42        2.08599  -0.00003   0.00000  -0.00525  -0.00526   2.08073
   A43        2.09785   0.00002   0.00000   0.00229   0.00229   2.10014
   A44        2.09933   0.00001   0.00000   0.00296   0.00297   2.10230
   A45        2.09390   0.00006   0.00000   0.00342   0.00342   2.09732
   A46        2.09726  -0.00003   0.00000  -0.00500  -0.00501   2.09225
   A47        2.09172  -0.00003   0.00000   0.00167   0.00167   2.09339
   A48        2.08393  -0.00004   0.00000  -0.00380  -0.00380   2.08014
   A49        2.13232  -0.00002   0.00000   0.02357   0.02357   2.15589
   A50        2.06601   0.00007   0.00000  -0.01994  -0.01994   2.04606
   A51        2.09569   0.00002   0.00000   0.00082   0.00082   2.09651
   A52        2.09644  -0.00000   0.00000  -0.00379  -0.00379   2.09265
   A53        2.09078  -0.00002   0.00000   0.00289   0.00288   2.09366
   A54        2.11568   0.00000   0.00000  -0.00048  -0.00049   2.11519
   A55        2.08024  -0.00000   0.00000   0.00379   0.00378   2.08402
   A56        2.08694   0.00000   0.00000  -0.00319  -0.00320   2.08374
   A57        2.05954  -0.00001   0.00000   0.00633   0.00633   2.06587
   A58        2.10542   0.00000   0.00000  -0.02912  -0.02912   2.07630
   A59        2.11821   0.00000   0.00000   0.02280   0.02280   2.14101
   A60        2.11735  -0.00003   0.00000  -0.00622  -0.00622   2.11114
   A61        2.07965   0.00002   0.00000   0.00318   0.00318   2.08284
   A62        2.08618   0.00001   0.00000   0.00304   0.00303   2.08921
   A63        1.82367  -0.00117   0.00000   0.09715   0.09715   1.92082
   A64        1.93744  -0.00005   0.00000  -0.03527  -0.03527   1.90217
   A65        1.93380   0.00003   0.00000   0.00316   0.00285   1.93665
   A66        1.94319  -0.00003   0.00000   0.03051   0.03047   1.97366
   A67        1.87284   0.00004   0.00000  -0.00730  -0.00756   1.86528
   A68        1.89037   0.00001   0.00000   0.00549   0.00573   1.89610
   A69        1.88370   0.00001   0.00000   0.00311   0.00280   1.88650
    D1        0.01774  -0.00002   0.00000   0.00324   0.00321   0.02095
    D2       -3.13487   0.00000   0.00000   0.00334   0.00329  -3.13158
    D3       -3.12553  -0.00002   0.00000  -0.00372  -0.00367  -3.12920
    D4        0.00504   0.00000   0.00000  -0.00362  -0.00359   0.00144
    D5        0.00045  -0.00001   0.00000  -0.00523  -0.00514  -0.00470
    D6        3.13459   0.00002   0.00000  -0.00935  -0.00922   3.12537
    D7       -3.13948  -0.00001   0.00000   0.00166   0.00167  -3.13781
    D8       -0.00533   0.00003   0.00000  -0.00246  -0.00240  -0.00773
    D9       -0.00557   0.00001   0.00000   0.00274   0.00268  -0.00289
   D10        3.12999   0.00005   0.00000   0.00178   0.00176   3.13176
   D11       -3.13615  -0.00002   0.00000   0.00265   0.00262  -3.13353
   D12       -0.00059   0.00003   0.00000   0.00169   0.00170   0.00111
   D13       -0.02406   0.00004   0.00000  -0.00638  -0.00632  -0.03038
   D14        3.08545   0.00016   0.00000   0.01392   0.01395   3.09940
   D15        3.12339  -0.00001   0.00000  -0.00550  -0.00549   3.11790
   D16       -0.05029   0.00011   0.00000   0.01481   0.01479  -0.03550
   D17        0.04318  -0.00006   0.00000   0.00419   0.00419   0.04736
   D18       -3.09609  -0.00004   0.00000   0.03155   0.03190  -3.06419
   D19       -3.06514  -0.00020   0.00000  -0.01657  -0.01673  -3.08187
   D20        0.07878  -0.00018   0.00000   0.01079   0.01099   0.08977
   D21       -2.82440  -0.00020   0.00000   0.03527   0.03526  -2.78915
   D22        0.29527  -0.00007   0.00000   0.02521   0.02520   0.32047
   D23        0.28312  -0.00007   0.00000   0.05674   0.05675   0.33987
   D24       -2.88039   0.00007   0.00000   0.04668   0.04669  -2.83370
   D25       -0.03195   0.00006   0.00000   0.00158   0.00151  -0.03043
   D26        3.11714   0.00002   0.00000   0.00573   0.00562   3.12275
   D27        3.10741   0.00004   0.00000  -0.02458  -0.02423   3.08318
   D28       -0.02669  -0.00000   0.00000  -0.02043  -0.02013  -0.04682
   D29        2.68420  -0.00056   0.00000  -0.07697  -0.07703   2.60717
   D30       -0.45519  -0.00054   0.00000  -0.05115  -0.05109  -0.50628
   D31       -0.60292   0.00028   0.00000   0.06983   0.06983  -0.53309
   D32       -3.09200   0.00064   0.00000   0.18478   0.18511  -2.90689
   D33        0.04940   0.00050   0.00000   0.13262   0.13229   0.18169
   D34        2.24107  -0.00001   0.00000  -0.02006  -0.01990   2.22117
   D35       -0.87436  -0.00000   0.00000  -0.01861  -0.01845  -0.89281
   D36       -0.90037   0.00011   0.00000   0.02134   0.02117  -0.87920
   D37        2.26738   0.00011   0.00000   0.02278   0.02263   2.29001
   D38       -0.86203   0.00073   0.00000   0.14727   0.14717  -0.71486
   D39        2.27938   0.00059   0.00000   0.09651   0.09662   2.37599
   D40       -3.09606   0.00002   0.00000  -0.00065  -0.00066  -3.09672
   D41        0.03436   0.00001   0.00000   0.00327   0.00327   0.03764
   D42        0.01981   0.00001   0.00000  -0.00179  -0.00178   0.01803
   D43       -3.13295   0.00001   0.00000   0.00214   0.00215  -3.13080
   D44        3.10237  -0.00001   0.00000   0.00017   0.00017   3.10254
   D45       -0.04545  -0.00002   0.00000  -0.00004  -0.00003  -0.04549
   D46       -0.01373  -0.00001   0.00000   0.00125   0.00124  -0.01249
   D47        3.12163  -0.00003   0.00000   0.00105   0.00104   3.12267
   D48       -0.01390  -0.00001   0.00000   0.00105   0.00106  -0.01284
   D49        3.12716  -0.00001   0.00000   0.00121   0.00121   3.12838
   D50        3.13887  -0.00000   0.00000  -0.00286  -0.00286   3.13601
   D51       -0.00326  -0.00001   0.00000  -0.00271  -0.00271  -0.00596
   D52        0.00170   0.00001   0.00000   0.00009   0.00009   0.00178
   D53        3.13668   0.00000   0.00000   0.00046   0.00046   3.13715
   D54       -3.13361   0.00002   0.00000   0.00032   0.00032  -3.13329
   D55        0.00138   0.00001   0.00000   0.00070   0.00069   0.00208
   D56        0.00150  -0.00000   0.00000   0.00008   0.00008   0.00158
   D57       -3.13390   0.00000   0.00000   0.00028   0.00028  -3.13362
   D58       -3.13955   0.00000   0.00000  -0.00008  -0.00008  -3.13963
   D59        0.00823   0.00001   0.00000   0.00012   0.00013   0.00836
   D60        0.00456  -0.00000   0.00000  -0.00069  -0.00069   0.00387
   D61        3.13995  -0.00001   0.00000  -0.00089  -0.00089   3.13906
   D62       -3.13040   0.00001   0.00000  -0.00106  -0.00106  -3.13146
   D63        0.00499   0.00000   0.00000  -0.00127  -0.00127   0.00373
   D64       -0.01947  -0.00006   0.00000   0.00403   0.00404  -0.01544
   D65       -3.11420  -0.00022   0.00000   0.00882   0.00887  -3.10533
   D66       -3.13460   0.00003   0.00000   0.00000   0.00001  -3.13459
   D67        0.05386  -0.00013   0.00000   0.00479   0.00484   0.05870
   D68        0.02097  -0.00001   0.00000  -0.00482  -0.00480   0.01617
   D69       -3.12083   0.00006   0.00000  -0.00287  -0.00286  -3.12369
   D70        3.13618  -0.00010   0.00000  -0.00090  -0.00087   3.13531
   D71       -0.00562  -0.00003   0.00000   0.00105   0.00107  -0.00455
   D72        0.00105   0.00007   0.00000  -0.00133  -0.00133  -0.00028
   D73        3.11739  -0.00006   0.00000  -0.00496  -0.00496   3.11243
   D74        3.09756   0.00022   0.00000  -0.00478  -0.00472   3.09284
   D75       -0.06928   0.00009   0.00000  -0.00841  -0.00834  -0.07762
   D76       -0.72807   0.00022   0.00000  -0.07686  -0.07687  -0.80494
   D77        2.45992   0.00007   0.00000  -0.07252  -0.07251   2.38741
   D78        0.01652  -0.00000   0.00000  -0.00078  -0.00077   0.01575
   D79        3.13035  -0.00007   0.00000   0.00384   0.00386   3.13421
   D80       -3.09991   0.00013   0.00000   0.00293   0.00296  -3.09695
   D81        0.01392   0.00006   0.00000   0.00756   0.00759   0.02151
   D82       -0.01511  -0.00007   0.00000   0.00008   0.00007  -0.01504
   D83        3.13206  -0.00009   0.00000  -0.00275  -0.00273   3.12934
   D84       -3.12884   0.00000   0.00000  -0.00467  -0.00467  -3.13351
   D85        0.01833  -0.00002   0.00000  -0.00751  -0.00746   0.01087
   D86       -0.00365   0.00007   0.00000   0.00274   0.00273  -0.00093
   D87        3.13815   0.00001   0.00000   0.00078   0.00078   3.13893
   D88        3.13231   0.00010   0.00000   0.00542   0.00546   3.13777
   D89       -0.00907   0.00003   0.00000   0.00346   0.00351  -0.00556
   D90       -0.84570  -0.00002   0.00000   0.01721   0.01700  -0.82870
   D91        1.23343   0.00002   0.00000  -0.01276  -0.01277   1.22066
   D92       -2.95319   0.00003   0.00000   0.01360   0.01381  -2.93937
   D93        2.30166  -0.00004   0.00000   0.01434   0.01414   2.31580
   D94       -1.90239  -0.00000   0.00000  -0.01563  -0.01563  -1.91803
   D95        0.19418   0.00000   0.00000   0.01073   0.01095   0.20513
         Item               Value     Threshold  Converged?
 Maximum Force            0.001492     0.000450     NO 
 RMS     Force            0.000213     0.000300     YES
 Maximum Displacement     2.632796     0.001800     NO 
 RMS     Displacement     0.625955     0.001200     NO 
 Predicted change in Energy=-2.347597D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.168657   -2.361326    2.225541
      2          6           0       -2.427407   -1.843313    2.494644
      3          6           0       -3.092883   -1.100945    1.524651
      4          6           0       -2.524924   -0.857537    0.280171
      5          6           0       -1.241174   -1.356214    0.052064
      6          6           0       -0.568305   -2.113747    0.994715
      7          1           0       -0.644318   -2.951478    2.969387
      8          1           0       -2.896041   -2.025389    3.455786
      9          1           0       -4.080483   -0.693922    1.708489
     10          1           0        0.423464   -2.504561    0.785129
     11         53           0       -0.151205   -0.961571   -1.753467
     12          6           0       -3.329769   -0.079229   -0.770168
     13          8           0       -2.943976   -0.237248   -1.951103
     14          8           0       -4.295487    0.598097   -0.375737
     15          6           0        1.997639   -0.892225   -1.506279
     16          6           0        2.423976   -0.460416   -0.296532
     17          6           0        3.880841   -0.103219   -0.193134
     18          6           0        4.299710    1.138640    0.305195
     19          6           0        4.864916   -0.995938   -0.625678
     20          6           0        5.643783    1.481918    0.348693
     21          1           0        3.556630    1.846432    0.657086
     22          6           0        6.216238   -0.658231   -0.577900
     23          1           0        4.559838   -1.968032   -0.997522
     24          6           0        6.613025    0.581938   -0.093251
     25          1           0        5.940114    2.455284    0.728159
     26          1           0        6.959232   -1.373430   -0.916833
     27          1           0        7.664914    0.845886   -0.053050
     28          6           0       -0.165024    1.749507    0.146919
     29          6           0       -0.004984    0.670271    1.022921
     30          6           0       -1.101313    0.221799    1.755320
     31          6           0       -2.339101    0.844671    1.613066
     32          6           0       -2.513920    1.905004    0.733071
     33          6           0       -1.407591    2.350061   -0.000224
     34          1           0        0.679432    2.103726   -0.433677
     35          1           0       -0.996844   -0.632302    2.418392
     36          1           0       -3.186323    0.481685    2.183693
     37          1           0       -1.520226    3.175319   -0.695790
     38         16           0        1.555949   -0.131033    1.320403
     39          6           0       -3.873219    2.529018    0.607783
     40          1           0       -4.622743    1.733492    0.494642
     41          1           0       -4.134167    3.084959    1.514481
     42          1           0       -3.955256    3.209154   -0.242261
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.387517   0.000000
     3  C    2.404673   1.390991   0.000000
     4  C    2.808078   2.425933   1.389444   0.000000
     5  C    2.395728   2.758734   2.379601   1.395967   0.000000
     6  C    1.391636   2.403993   2.771298   2.432486   1.383907
     7  H    1.084673   2.152397   3.392227   3.892704   3.378147
     8  H    2.147140   1.084695   2.150029   3.403841   3.843397
     9  H    3.395041   2.161434   1.083890   2.118166   3.353215
    10  H    2.151779   3.389270   3.857684   3.414770   2.151070
    11  I    4.339012   4.899491   4.406694   3.127467   2.145627
    12  C    4.341963   3.819063   2.523135   1.535171   2.582437
    13  O    5.010771   4.755098   3.584551   2.353497   2.857323
    14  O    5.030099   4.205864   2.818594   2.384110   3.651187
    15  C    5.109812   6.040943   5.928197   4.862734   3.624035
    16  C    4.783443   5.765326   5.844889   4.998190   3.789103
    17  C    6.037091   7.074325   7.251143   6.467367   5.278746
    18  C    6.770564   7.677228   7.820054   7.110624   6.081921
    19  C    6.811589   7.976994   8.243877   7.446439   6.154142
    20  C    8.043782   8.989237   9.186044   8.497383   7.452894
    21  H    6.518713   7.266329   7.325007   6.666244   5.800165
    22  C    8.080625   9.249732   9.553871   8.785438   7.516450
    23  H    6.584716   7.812322   8.104156   7.284199   5.926863
    24  C    8.636792   9.711254   9.982703   9.258166   8.091106
    25  H    8.716451   9.571511   9.740442   9.101228   8.158157
    26  H    8.770008   9.998398  10.347952   9.573305   8.257464
    27  H    9.670066  10.750697  11.045791  10.336609   9.174895
    28  C    4.714542   4.851655   4.312259   3.519029   3.288252
    29  C    3.462805   3.788431   3.595005   3.039075   2.564639
    30  C    2.626438   2.563165   2.401918   2.316829   2.326105
    31  C    3.467489   2.830236   2.088402   2.169943   2.913085
    32  C    4.715800   4.142524   3.161887   2.799442   3.566398
    33  C    5.216156   4.984855   4.132178   3.408188   3.710378
    34  H    5.515756   5.814347   5.323093   4.421149   3.986961
    35  H    1.748209   1.875866   2.326323   2.637754   2.486616
    36  H    3.486464   2.465413   1.716911   2.419578   3.421303
    37  H    6.269946   6.015689   5.068534   4.269174   4.601298
    38  S    3.635514   4.491978   4.753323   4.273571   3.306607
    39  C    5.817840   4.976736   3.824422   3.659780   4.725623
    40  H    5.629765   4.648983   3.381629   3.340700   4.601865
    41  H    6.241945   5.306752   4.313486   4.433561   5.498371
    42  H    6.699659   5.945788   4.737363   4.342437   5.319347
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.146369   0.000000
     8  H    3.388662   2.482837   0.000000
     9  H    3.854967   4.300424   2.495746   0.000000
    10  H    1.086401   2.472019   4.287321   4.941309   0.000000
    11  I    3.008984   5.148615   5.983489   5.243663   3.025811
    12  C    3.857428   5.426391   4.672723   2.661796   4.731589
    13  O    4.224086   6.071794   5.695102   3.859121   4.895643
    14  O    4.808754   6.092648   4.849917   2.461613   5.765638
    15  C    3.785651   5.590353   7.060754   6.878781   3.213753
    16  C    3.654391   5.126992   6.695641   6.810479   3.057870
    17  C    5.024749   6.212180   7.933188   8.206569   4.321677
    18  C    5.895000   6.947690   8.468538   8.692247   5.341211
    19  C    5.778846   6.862965   8.828962   9.249849   4.898246
    20  C    7.206677   8.127930   9.740833  10.057071   6.582874
    21  H    5.728185   6.783409   8.028741   8.116917   5.363232
    22  C    7.114891   8.056641  10.058497  10.547573   6.230812
    23  H    5.503463   6.617158   8.684779   9.143359   4.536001
    24  C    7.747380   8.633297  10.479320  10.919029   6.971994
    25  H    7.956545   8.809706  10.275895  10.549451   7.418675
    26  H    7.801660   8.683715  10.801447  11.367909   6.847802
    27  H    8.811534   9.622808  11.493038  11.976159   8.022882
    28  C    3.975692   5.504117   5.714621   4.872337   4.341742
    29  C    2.840578   4.161075   4.641511   4.352094   3.212424
    30  C    2.513442   3.428190   3.341030   3.117080   3.270971
    31  C    3.502900   4.372944   3.455871   2.325680   4.419796
    32  C    4.472609   5.664092   4.796580   3.187472   5.298603
    33  C    4.649719   6.124335   5.770966   4.396577   5.247560
    34  H    4.624308   6.236043   6.705335   5.922204   4.773606
    35  H    2.098853   2.409657   2.573679   3.164900   2.861848
    36  H    3.873493   4.343467   2.826287   1.551578   4.889192
    37  H    5.633665   7.192939   6.795278   5.225563   6.183210
    38  S    2.923984   3.938938   5.288540   5.677747   2.683780
    39  C    5.712043   6.785190   5.459727   3.412017   6.620412
    40  H    5.611575   6.625795   5.087146   2.767636   6.596186
    41  H    6.325509   7.122806   5.605111   3.784239   7.248909
    42  H    6.429216   7.696127   6.495993   4.365216   7.271537
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.442190   0.000000
    13  O    2.891933   1.252363   0.000000
    14  O    4.637432   1.243767   2.237445   0.000000
    15  C    2.164126   5.439127   5.004640   6.565258   0.000000
    16  C    3.000896   5.785778   5.621595   6.802787   1.353407
    17  C    4.407812   7.233702   7.048869   8.208381   2.427618
    18  C    5.334756   7.800549   7.710703   8.639054   3.564461
    19  C    5.141455   8.247066   7.956831   9.301419   3.001248
    20  C    6.631109   9.176801   9.055066  10.004750   4.729888
    21  H    5.238672   7.291619   7.307684   8.017531   3.822413
    22  C    6.482153   9.565482   9.272132  10.588464   4.325877
    23  H    4.876305   8.115736   7.759650   9.240585   2.825077
    24  C    7.133971   9.987718   9.770310  10.912180   5.046939
    25  H    7.411986   9.726226   9.662051  10.461130   5.633972
    26  H    7.171325  10.371114  10.021684  11.438898   5.019602
    27  H    8.200612  11.056815  10.831636  11.967318   6.103352
    28  C    3.310831   3.768413   4.008923   4.319680   3.793273
    29  C    3.223759   3.851119   4.278561   4.513299   3.584514
    30  C    3.822912   3.381526   4.164577   3.858205   4.634930
    31  C    4.402606   2.741317   3.773556   2.800639   5.617333
    32  C    4.470184   2.619641   3.461067   2.472133   5.761366
    33  C    3.952123   3.192027   3.586165   3.398578   4.937227
    34  H    3.439164   4.577359   4.572946   5.198085   3.444396
    35  H    4.269418   3.989404   4.799988   4.494673   4.943433
    36  H    5.176500   3.010066   4.203824   2.791859   6.509760
    37  H    4.484056   3.724522   3.904932   3.800866   5.438490
    38  S    3.612872   5.314452   5.564473   6.135781   2.960512
    39  C    5.622553   2.999507   3.881188   2.207732   7.116258
    40  H    5.684365   2.560758   3.561424   1.467575   7.397806
    41  H    6.551173   3.984816   4.946098   3.127847   7.908351
    42  H    5.843757   3.388714   3.977501   2.636511   7.338665
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.503574   0.000000
    18  C    2.537209   1.402140   0.000000
    19  C    2.520577   1.397299   2.396332   0.000000
    20  C    3.815250   2.431913   1.387900   2.774131   0.000000
    21  H    2.741138   2.151540   1.084880   3.381740   2.141071
    22  C    3.807827   2.431082   2.771584   1.393700   2.401357
    23  H    2.706696   2.141403   3.378779   1.084577   3.858677
    24  C    4.321568   2.818554   2.412489   2.414344   1.394527
    25  H    4.681295   3.411059   2.145548   3.860034   1.085932
    26  H    4.667645   3.407883   3.857059   2.147890   3.388949
    27  H    5.406767   3.903797   3.396858   3.400031   2.156595
    28  C    3.432686   4.462875   4.509109   5.782272   5.818467
    29  C    2.986512   4.144479   4.389178   5.404633   5.746470
    30  C    4.135599   5.359475   5.666967   6.538190   7.004486
    31  C    5.294971   6.545879   6.772795   7.765158   8.107476
    32  C    5.571186   6.766371   6.869930   8.044183   8.177706
    33  C    4.761038   5.832950   5.842440   7.136613   7.113178
    34  H    3.104363   3.895829   3.818866   5.211819   5.063945
    35  H    4.370626   5.558040   5.971208   6.615045   7.269905
    36  H    6.206007   7.479052   7.746033   8.654385   9.074055
    37  H    5.379099   6.338217   6.246734   7.627210   7.435159
    38  S    1.864522   2.774291   3.189191   3.935042   4.500691
    39  C    7.029166   8.227733   8.295871   9.502723   9.577937
    40  H    7.422630   8.726825   8.944267   9.935823  10.270645
    41  H    7.671942   8.793223   8.739612  10.110267   9.976829
    42  H    7.359571   8.507564   8.528259   9.778816   9.771086
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.856428   0.000000
    23  H    4.277183   2.152980   0.000000
    24  C    3.391681   1.389368   3.396414   0.000000
    25  H    2.461046   3.387626   4.944579   2.153357   0.000000
    26  H    4.941906   1.085553   2.473287   2.149794   4.289948
    27  H    4.287585   2.153253   4.295539   1.085244   2.485032
    28  C    3.757709   6.858795   6.119981   6.882067   6.173222
    29  C    3.768591   6.559813   5.646277   6.712055   6.214285
    30  C    5.053908   7.730778   6.664994   7.940902   7.458231
    31  C    6.056159   8.958396   7.894418   9.117078   8.480715
    32  C    6.071308   9.192631   8.248237   9.259289   8.471925
    33  C    5.032811   8.216221   7.433084   8.213719   7.384469
    34  H    3.087755   6.189138   5.652848   6.135084   5.398910
    35  H    5.475440   7.810697   6.658031   8.105112   7.778911
    36  H    7.047019   9.865797   8.724922  10.060902   9.450160
    37  H    5.419472   8.634979   7.969460   8.557946   7.629073
    38  S    2.890170   5.059623   4.215531   5.299129   5.124519
    39  C    7.461301  10.647137   9.691075  10.688493   9.814348
    40  H    8.181765  11.151421  10.012374  11.309915  10.590064
    41  H    7.836928  11.203589  10.364777  11.151325  10.124521
    42  H    7.687279  10.887084   9.994024  10.890960   9.971378
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.483843   0.000000
    28  C    7.851072   7.884444   0.000000
    29  C    7.512633   7.746992   1.399194   0.000000
    30  C    8.640460   8.972537   2.407797   1.392650   0.000000
    31  C    9.888344  10.141807   2.773973   2.413874   1.392955
    32  C   10.159277  10.263935   2.425915   2.811288   2.423557
    33  C    9.203710   9.196503   1.387908   2.415745   2.775831
    34  H    7.194438   7.108024   1.084282   2.155201   3.391815
    35  H    8.658645   9.127931   3.394780   2.151238   1.086309
    36  H   10.769726  11.085351   3.857988   3.391736   2.144367
    37  H    9.625029   9.497693   2.140016   3.394877   3.860921
    38  S    5.978649   6.337208   2.806286   1.779633   2.715637
    39  C   11.614454  11.678962   3.817164   4.311673   3.784648
    40  H   12.074244  12.331842   4.471289   4.767936   4.034227
    41  H   12.200492  12.111520   4.405423   4.808586   4.177785
    42  H   11.856693  11.859561   4.080182   4.863256   4.589075
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.388978   0.000000
    33  C    2.395123   1.399915   0.000000
    34  H    3.858227   3.405625   2.145746   0.000000
    35  H    2.152128   3.402903   3.861723   4.293023   0.000000
    36  H    1.084048   2.140623   3.379972   4.942236   2.467765
    37  H    3.381315   2.154709   1.085150   2.460794   4.946720
    38  S    4.026048   4.588489   4.084415   2.973083   2.823757
    39  C    2.490208   1.500928   2.545785   4.689578   4.641744
    40  H    2.693677   2.129178   3.310929   5.395545   4.737609
    41  H    2.872433   2.151301   3.204469   5.284777   4.947512
    42  H    3.412473   2.174748   2.699485   4.768537   5.530647
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.280534   0.000000
    38  S    4.858995   4.945689   0.000000
    39  C    2.673368   2.766511   6.087656   0.000000
    40  H    2.546216   3.622376   6.506501   1.098840   0.000000
    41  H    2.850139   3.424347   6.538936   1.095109   1.762169
    42  H    3.730362   2.477136   6.631149   1.091737   1.779366
                   41         42
    41  H    0.000000
    42  H    1.770190   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.398209    0.546497    3.072586
      2          6           0       -2.681248    0.975662    2.764638
      3          6           0       -3.286691    0.558123    1.583978
      4          6           0       -2.634255   -0.283877    0.691836
      5          6           0       -1.329557   -0.666735    1.007915
      6          6           0       -0.714523   -0.279724    2.185690
      7          1           0       -0.919611    0.855772    3.995522
      8          1           0       -3.215138    1.627272    3.447959
      9          1           0       -4.291385    0.872818    1.326346
     10          1           0        0.295930   -0.605997    2.415469
     11         53           0       -0.118421   -1.846488   -0.313088
     12          6           0       -3.373454   -0.756321   -0.567979
     13          8           0       -2.900849   -1.787307   -1.099134
     14          8           0       -4.375873   -0.113702   -0.927357
     15          6           0        2.005555   -1.457292   -0.169233
     16          6           0        2.336386   -0.191177    0.176042
     17          6           0        3.776061    0.196713   -0.017891
     18          6           0        4.137882    1.340733   -0.743357
     19          6           0        4.802991   -0.598512    0.497355
     20          6           0        5.469628    1.663900   -0.963088
     21          1           0        3.360076    1.981101   -1.145738
     22          6           0        6.141745   -0.274514    0.284840
     23          1           0        4.541189   -1.477520    1.076243
     24          6           0        6.482560    0.855824   -0.447639
     25          1           0        5.722135    2.549277   -1.538931
     26          1           0        6.918648   -0.908491    0.700679
     27          1           0        7.524432    1.111105   -0.612231
     28          6           0       -0.312950    1.253018   -1.460619
     29          6           0       -0.199369    1.367127   -0.070719
     30          6           0       -1.338436    1.636666    0.683834
     31          6           0       -2.572523    1.789980    0.056261
     32          6           0       -2.700250    1.660825   -1.320788
     33          6           0       -1.551092    1.389292   -2.072762
     34          1           0        0.565474    1.036919   -2.058398
     35          1           0       -1.268492    1.700720    1.765995
     36          1           0       -3.452845    1.992732    0.655499
     37          1           0       -1.626369    1.281638   -3.149932
     38         16           0        1.348616    1.261521    0.800878
     39          6           0       -4.056760    1.820364   -1.943052
     40          1           0       -4.783312    1.223375   -1.374566
     41          1           0       -4.391418    2.861809   -1.891475
     42          1           0       -4.088036    1.505626   -2.987969
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.3297373           0.1151404           0.1082065
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3528.5493861204 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3528.5065870050 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3528.5024683869 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.17D-06  NBF=   716
 NBsUse=   711 1.00D-06 EigRej=  9.99D-07 NBFU=   711
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.935421    0.349959   -0.013523   -0.048297 Ang=  41.41 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    27816075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.77D-15 for    744.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.93D-15 for   1799    491.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.77D-15 for    744.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.48D-15 for   2168    104.
 Error on total polarization charges =  0.06824
 SCF Done:  E(RwB97XD) =  -8315.99700779     A.U. after   20 cycles
            NFock= 20  Conv=0.48D-08     -V/T= 2.0005
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -2.58
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001909323   -0.030801966   -0.008626825
      2        6          -0.022843775   -0.026380003   -0.001093344
      3        6          -0.031809531   -0.066368817   -0.005723540
      4        6          -0.013458067   -0.043007003   -0.044198989
      5        6          -0.019711245   -0.025476846   -0.019955947
      6        6           0.002994466   -0.032511857   -0.003818653
      7        1          -0.000124991    0.000481393   -0.000151956
      8        1          -0.000074446    0.000872107   -0.000576836
      9        1          -0.005318625   -0.017365178   -0.004667340
     10        1          -0.005752172   -0.001971575   -0.000018927
     11       53          -0.008928179   -0.010689862   -0.012084481
     12        6          -0.000262355   -0.019404880   -0.014155005
     13        8           0.003587335    0.002354550   -0.002149195
     14        8          -0.010179462   -0.082914608   -0.043347030
     15        6          -0.006450147    0.009365534    0.018251683
     16        6          -0.004050744    0.008287061    0.001694495
     17        6           0.001972928   -0.003365288    0.003128764
     18        6          -0.004471595    0.000676028    0.000425080
     19        6          -0.000430599   -0.001603247   -0.000698669
     20        6           0.001896846   -0.001080226   -0.000795287
     21        1           0.000179002    0.000088919   -0.000090629
     22        6          -0.001011748   -0.001049916   -0.000831529
     23        1           0.000852032   -0.000526122   -0.000083224
     24        6          -0.001145942    0.000897600    0.000486787
     25        1          -0.000663493   -0.000617149   -0.000134773
     26        1          -0.000425612    0.000157884    0.000106775
     27        1          -0.000426281   -0.000178956   -0.000023433
     28        6           0.002339206    0.002186241   -0.000649351
     29        6          -0.002841945    0.018019801    0.013266905
     30        6           0.044361040    0.082363206    0.038651238
     31        6           0.037590317    0.064030661    0.032436307
     32        6          -0.002454148    0.020514886    0.009456905
     33        6           0.001639482   -0.002969920   -0.000128121
     34        1           0.000618573    0.000163867   -0.000905702
     35        1           0.007533458    0.040806740   -0.001790529
     36        1           0.012665867    0.031317057    0.008400337
     37        1          -0.000380550    0.000064843   -0.000145763
     38       16           0.016295446    0.007079410   -0.005507732
     39        6          -0.003397459    0.037169052    0.027345217
     40        1           0.005690707    0.031859840    0.015780268
     41        1           0.006438274    0.008777095    0.003555386
     42        1           0.001867455    0.000749644   -0.000633336
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.082914608 RMS     0.019862732

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     2.868209073 RMS     0.349194796
 Search for a local minimum.
 Step number  12 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Iteration  1 RMS(Cart)=  0.44255947 RMS(Int)=  0.01348352
 Iteration  2 RMS(Cart)=  0.19152164 RMS(Int)=  0.00195062
 Iteration  3 RMS(Cart)=  0.00596197 RMS(Int)=  0.00000221
 Iteration  4 RMS(Cart)=  0.00000686 RMS(Int)=  0.00000000
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Update second derivatives using D2CorX and points    8    7    9   11   10
 ITU=  0  0  1  1 -1  1  0 -1  1  0  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Maximum step size (   0.168) exceeded in Quadratic search.
    -- Step size scaled by   0.084
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.17381225 RMS(Int)=  0.00206548
 Iteration  2 RMS(Cart)=  0.02781298 RMS(Int)=  0.00003291
 Iteration  3 RMS(Cart)=  0.00016618 RMS(Int)=  0.00000529
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000529
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62755   0.00006   0.00000   0.00030  -0.00522   2.62232
    R2        2.62735   0.00009   0.00000   0.00014   0.00260   2.62995
    R3        2.04933   0.00000   0.00000  -0.00001   0.00039   2.04973
    R4        2.62515   0.00011   0.00000   0.00016   0.00360   2.62875
    R5        2.04967   0.00000   0.00000  -0.00001   0.00010   2.04977
    R6        2.63690  -0.00012   0.00000   0.00042  -0.01081   2.62608
    R7        2.04848   0.00000   0.00000  -0.00004  -0.00027   2.04821
    R8        2.63171  -0.00013   0.00000  -0.00091   0.00537   2.63709
    R9        2.89767  -0.00010   0.00000  -0.00011   0.00328   2.90094
   R10        2.62423  -0.00033   0.00000   0.00029  -0.00873   2.61550
   R11        4.05576  -0.00029   0.00000  -0.00015  -0.00126   4.05450
   R12        2.04624   0.00015   0.00000  -0.00008   0.00669   2.05292
   R13        4.06817  -0.00081   0.00000   0.00249   0.02393   4.09209
   R14        2.37484  -0.00004   0.00000   0.00005  -0.00817   2.36667
   R15        2.34701   0.00031   0.00000  -0.00089   0.00248   2.34949
   R16        2.53628   0.00045   0.00000   0.00479   0.02607   2.56236
   R17        2.83328   0.00009   0.00000  -0.00009   0.00797   2.84126
   R18        3.41802   0.00017   0.00000   0.00212   0.10754   3.52555
   R19        2.64437   0.00006   0.00000  -0.00004   0.00525   2.64962
   R20        2.64111   0.00002   0.00000   0.00001  -0.00059   2.64052
   R21        2.62495   0.00004   0.00000   0.00000  -0.00220   2.62275
   R22        2.05007  -0.00003   0.00000  -0.00000   0.00005   2.05012
   R23        2.62968   0.00004   0.00000  -0.00004   0.00400   2.63367
   R24        2.04936  -0.00001   0.00000   0.00000   0.00020   2.04956
   R25        2.63210   0.00002   0.00000  -0.00001   0.00316   2.63526
   R26        2.05019   0.00002   0.00000  -0.00001   0.00191   2.05210
   R27        2.62754  -0.00004   0.00000   0.00001  -0.00201   2.62553
   R28        2.05017   0.00001   0.00000  -0.00001   0.00122   2.05139
   R29        2.04978   0.00001   0.00000  -0.00001   0.00103   2.05081
   R30        2.63222   0.00003   0.00000   0.00034   0.01222   2.64444
   R31        2.62533  -0.00003   0.00000  -0.00063  -0.00320   2.62214
   R32        2.05003   0.00000   0.00000   0.00002  -0.00101   2.04901
   R33        2.63462  -0.00009   0.00000  -0.00116  -0.00405   2.63057
   R34        3.36834  -0.00009   0.00000   0.00050  -0.00482   3.36352
   R35        2.62429   0.00008   0.00000   0.00101   0.00902   2.63331
   R36        2.05038   0.00002   0.00000  -0.00057   0.00188   2.05226
   R37        2.63762  -0.00003   0.00000   0.00037  -0.01246   2.62516
   R38        2.05200   0.00005   0.00000  -0.00028  -0.00372   2.04827
   R39        2.63832   0.00003   0.00000  -0.00092   0.00622   2.64454
   R40        2.84328  -0.00000   0.00000   0.00034  -0.00661   2.83668
   R41        2.05172   0.00001   0.00000   0.00000  -0.00109   2.05064
   R42        2.06639   0.00005   0.00000  -0.00050   0.00962   2.07601
   R43        2.06911  -0.00001   0.00000   0.00010   0.00045   2.06956
   R44        2.06375   0.00001   0.00000   0.00001  -0.00065   2.06310
    A1        2.09162  -0.00002   0.00000  -0.00002  -0.00130   2.09031
    A2        2.10461  -0.00000   0.00000   0.00001  -0.00016   2.10445
    A3        2.08696   0.00003   0.00000   0.00001   0.00144   2.08840
    A4        2.09323   0.00004   0.00000  -0.00008  -0.00120   2.09204
    A5        2.09623  -0.00004   0.00000   0.00005  -0.00048   2.09575
    A6        2.09367   0.00000   0.00000   0.00003   0.00167   2.09534
    A7        2.12025  -0.00014   0.00000  -0.00015   0.00020   2.12045
    A8        2.10820   0.00009   0.00000   0.00002   0.00720   2.11540
    A9        2.05472   0.00004   0.00000   0.00012  -0.00740   2.04732
   A10        2.04544   0.00003   0.00000   0.00018   0.00318   2.04861
   A11        2.08871   0.00037   0.00000   0.00113  -0.00778   2.08093
   A12        2.14856  -0.00039   0.00000  -0.00132   0.00499   2.15356
   A13        2.13606   0.00022   0.00000   0.00015  -0.00491   2.13115
   A14        2.11211  -0.00002   0.00000  -0.00053   0.02735   2.13946
   A15        2.03501  -0.00021   0.00000   0.00049  -0.02270   2.01231
   A16        2.07902  -0.00013   0.00000  -0.00011   0.00384   2.08287
   A17        2.09725   0.00019   0.00000   0.00005  -0.00228   2.09497
   A18        2.10689  -0.00006   0.00000   0.00006  -0.00159   2.10530
   A19        1.99820  -0.00035   0.00000   0.01945   0.01909   2.01729
   A20        2.00658  -0.00037   0.00000  -0.00028  -0.00297   2.00361
   A21        2.04511   0.00016   0.00000   0.00051   0.01117   2.05628
   A22        2.23124   0.00022   0.00000  -0.00027  -0.00851   2.22273
   A23        2.16689  -0.00149   0.00000   0.05000  -0.10702   2.05988
   A24        2.01529   0.00022   0.00000  -0.01540  -0.00153   2.01376
   A25        2.31409  -0.00073   0.00000   0.03163   0.04276   2.35685
   A26        1.95380   0.00051   0.00000  -0.01630  -0.04229   1.91151
   A27        2.11432   0.00028   0.00000  -0.00002   0.00835   2.12267
   A28        2.09919  -0.00015   0.00000  -0.00003   0.00597   2.10516
   A29        2.06938  -0.00013   0.00000   0.00006  -0.01435   2.05504
   A30        2.10628   0.00006   0.00000  -0.00005   0.01074   2.11702
   A31        2.08776  -0.00003   0.00000   0.00003  -0.00657   2.08119
   A32        2.08909  -0.00003   0.00000   0.00002  -0.00414   2.08495
   A33        2.10736   0.00009   0.00000  -0.00002   0.00726   2.11462
   A34        2.08001  -0.00006   0.00000   0.00003  -0.00778   2.07223
   A35        2.09579  -0.00003   0.00000  -0.00000   0.00052   2.09632
   A36        2.09929   0.00001   0.00000   0.00001  -0.00081   2.09848
   A37        2.08821   0.00001   0.00000  -0.00001   0.00261   2.09082
   A38        2.09568  -0.00002   0.00000   0.00000  -0.00181   2.09388
   A39        2.09791   0.00000   0.00000  -0.00001   0.00243   2.10034
   A40        2.08852  -0.00000   0.00000   0.00000  -0.00186   2.08666
   A41        2.09673  -0.00000   0.00000   0.00001  -0.00057   2.09617
   A42        2.08599  -0.00003   0.00000   0.00002  -0.00525   2.08074
   A43        2.09785   0.00002   0.00000  -0.00001   0.00229   2.10013
   A44        2.09933   0.00001   0.00000  -0.00001   0.00296   2.10229
   A45        2.09390   0.00006   0.00000   0.00105   0.00448   2.09838
   A46        2.09726  -0.00003   0.00000  -0.00055  -0.00556   2.09170
   A47        2.09172  -0.00003   0.00000  -0.00048   0.00119   2.09291
   A48        2.08393  -0.00004   0.00000  -0.00043  -0.00423   2.07970
   A49        2.13232  -0.00002   0.00000  -0.00455   0.01902   2.15134
   A50        2.06601   0.00007   0.00000   0.00475  -0.01520   2.05081
   A51        2.09569   0.00002   0.00000  -0.00058   0.00024   2.09593
   A52        2.09644  -0.00000   0.00000   0.00019  -0.00359   2.09285
   A53        2.09078  -0.00002   0.00000   0.00044   0.00333   2.09411
   A54        2.11568   0.00000   0.00000   0.00073   0.00024   2.11592
   A55        2.08024  -0.00000   0.00000  -0.00016   0.00362   2.08387
   A56        2.08694   0.00000   0.00000  -0.00055  -0.00374   2.08320
   A57        2.05954  -0.00001   0.00000  -0.00052   0.00581   2.06535
   A58        2.10542   0.00000   0.00000   0.00104  -0.02808   2.07734
   A59        2.11821   0.00000   0.00000  -0.00052   0.02228   2.14049
   A60        2.11735  -0.00003   0.00000  -0.00025  -0.00647   2.11089
   A61        2.07965   0.00002   0.00000   0.00013   0.00331   2.08297
   A62        2.08618   0.00001   0.00000   0.00012   0.00315   2.08933
   A63        1.82367  -0.00117   0.00000   0.01771   0.11486   1.93853
   A64        1.93744  -0.00005   0.00000   0.00052  -0.03476   1.90269
   A65        1.93380   0.00003   0.00000  -0.00024   0.00261   1.93641
   A66        1.94319  -0.00003   0.00000  -0.00009   0.03038   1.97357
   A67        1.87284   0.00004   0.00000  -0.00014  -0.00770   1.86514
   A68        1.89037   0.00001   0.00000  -0.00005   0.00568   1.89605
   A69        1.88370   0.00001   0.00000   0.00000   0.00281   1.88651
    D1        0.01774  -0.00002   0.00000   0.00010   0.00332   0.02106
    D2       -3.13487   0.00000   0.00000  -0.00041   0.00288  -3.13199
    D3       -3.12553  -0.00002   0.00000   0.00057  -0.00310  -3.12863
    D4        0.00504   0.00000   0.00000   0.00006  -0.00353   0.00150
    D5        0.00045  -0.00001   0.00000   0.00065  -0.00449  -0.00405
    D6        3.13459   0.00002   0.00000   0.00092  -0.00830   3.12630
    D7       -3.13948  -0.00001   0.00000   0.00019   0.00186  -3.13762
    D8       -0.00533   0.00003   0.00000   0.00046  -0.00194  -0.00727
    D9       -0.00557   0.00001   0.00000  -0.00045   0.00223  -0.00334
   D10        3.12999   0.00005   0.00000  -0.00093   0.00083   3.13082
   D11       -3.13615  -0.00002   0.00000   0.00006   0.00268  -3.13347
   D12       -0.00059   0.00003   0.00000  -0.00042   0.00128   0.00068
   D13       -0.02406   0.00004   0.00000   0.00001  -0.00631  -0.03037
   D14        3.08545   0.00016   0.00000  -0.00177   0.01218   3.09763
   D15        3.12339  -0.00001   0.00000   0.00048  -0.00501   3.11838
   D16       -0.05029   0.00011   0.00000  -0.00130   0.01348  -0.03681
   D17        0.04318  -0.00006   0.00000   0.00078   0.00497   0.04814
   D18       -3.09609  -0.00004   0.00000  -0.00357   0.02834  -3.06775
   D19       -3.06514  -0.00020   0.00000   0.00263  -0.01410  -3.07924
   D20        0.07878  -0.00018   0.00000  -0.00172   0.00927   0.08805
   D21       -2.82440  -0.00020   0.00000   0.00087   0.03612  -2.78828
   D22        0.29527  -0.00007   0.00000  -0.00044   0.02476   0.32002
   D23        0.28312  -0.00007   0.00000  -0.00102   0.05573   0.33885
   D24       -2.88039   0.00007   0.00000  -0.00233   0.04436  -2.83603
   D25       -0.03195   0.00006   0.00000  -0.00112   0.00040  -0.03155
   D26        3.11714   0.00002   0.00000  -0.00139   0.00422   3.12136
   D27        3.10741   0.00004   0.00000   0.00291  -0.02132   3.08609
   D28       -0.02669  -0.00000   0.00000   0.00264  -0.01749  -0.04418
   D29        2.68420  -0.00056   0.00000   0.00951  -0.06753   2.61667
   D30       -0.45519  -0.00054   0.00000   0.00544  -0.04565  -0.50084
   D31       -0.60292   0.00028   0.00000  -0.02889   0.04094  -0.56198
   D32       -3.09200   0.00064   0.00000  -0.02073   0.16440  -2.92760
   D33        0.04940   0.00050   0.00000  -0.02365   0.10862   0.15802
   D34        2.24107  -0.00001   0.00000  -0.00040  -0.02027   2.22080
   D35       -0.87436  -0.00000   0.00000  -0.00040  -0.01881  -0.89318
   D36       -0.90037   0.00011   0.00000   0.00039   0.02153  -0.87884
   D37        2.26738   0.00011   0.00000   0.00039   0.02299   2.29037
   D38       -0.86203   0.00073   0.00000  -0.01727   0.12992  -0.73211
   D39        2.27938   0.00059   0.00000  -0.02014   0.07645   2.35583
   D40       -3.09606   0.00002   0.00000   0.00001  -0.00065  -3.09671
   D41        0.03436   0.00001   0.00000   0.00000   0.00328   0.03764
   D42        0.01981   0.00001   0.00000  -0.00000  -0.00178   0.01802
   D43       -3.13295   0.00001   0.00000  -0.00000   0.00214  -3.13081
   D44        3.10237  -0.00001   0.00000  -0.00001   0.00016   3.10253
   D45       -0.04545  -0.00002   0.00000  -0.00001  -0.00004  -0.04550
   D46       -0.01373  -0.00001   0.00000  -0.00000   0.00124  -0.01249
   D47        3.12163  -0.00003   0.00000  -0.00000   0.00104   3.12267
   D48       -0.01390  -0.00001   0.00000   0.00000   0.00106  -0.01284
   D49        3.12716  -0.00001   0.00000   0.00000   0.00122   3.12838
   D50        3.13887  -0.00000   0.00000   0.00000  -0.00286   3.13601
   D51       -0.00326  -0.00001   0.00000   0.00000  -0.00271  -0.00596
   D52        0.00170   0.00001   0.00000   0.00000   0.00009   0.00178
   D53        3.13668   0.00000   0.00000   0.00000   0.00046   3.13715
   D54       -3.13361   0.00002   0.00000   0.00000   0.00032  -3.13329
   D55        0.00138   0.00001   0.00000  -0.00000   0.00069   0.00208
   D56        0.00150  -0.00000   0.00000   0.00000   0.00008   0.00158
   D57       -3.13390   0.00000   0.00000  -0.00000   0.00028  -3.13362
   D58       -3.13955   0.00000   0.00000   0.00000  -0.00008  -3.13963
   D59        0.00823   0.00001   0.00000   0.00000   0.00013   0.00836
   D60        0.00456  -0.00000   0.00000  -0.00000  -0.00069   0.00387
   D61        3.13995  -0.00001   0.00000  -0.00000  -0.00089   3.13906
   D62       -3.13040   0.00001   0.00000  -0.00000  -0.00106  -3.13146
   D63        0.00499   0.00000   0.00000   0.00000  -0.00127   0.00373
   D64       -0.01947  -0.00006   0.00000  -0.00002   0.00402  -0.01545
   D65       -3.11420  -0.00022   0.00000   0.00527   0.01412  -3.10008
   D66       -3.13460   0.00003   0.00000  -0.00126  -0.00125  -3.13585
   D67        0.05386  -0.00013   0.00000   0.00403   0.00886   0.06271
   D68        0.02097  -0.00001   0.00000   0.00087  -0.00393   0.01704
   D69       -3.12083   0.00006   0.00000  -0.00058  -0.00343  -3.12426
   D70        3.13618  -0.00010   0.00000   0.00211   0.00123   3.13742
   D71       -0.00562  -0.00003   0.00000   0.00066   0.00173  -0.00389
   D72        0.00105   0.00007   0.00000  -0.00059  -0.00193  -0.00087
   D73        3.11739  -0.00006   0.00000   0.00164  -0.00332   3.11407
   D74        3.09756   0.00022   0.00000  -0.00581  -0.01054   3.08702
   D75       -0.06928   0.00009   0.00000  -0.00358  -0.01194  -0.08122
   D76       -0.72807   0.00022   0.00000   0.00385  -0.07302  -0.80109
   D77        2.45992   0.00007   0.00000   0.00918  -0.06333   2.39659
   D78        0.01652  -0.00000   0.00000   0.00037  -0.00040   0.01612
   D79        3.13035  -0.00007   0.00000   0.00136   0.00522   3.13557
   D80       -3.09991   0.00013   0.00000  -0.00186   0.00110  -3.09881
   D81        0.01392   0.00006   0.00000  -0.00087   0.00672   0.02064
   D82       -0.01511  -0.00007   0.00000   0.00046   0.00054  -0.01458
   D83        3.13206  -0.00009   0.00000   0.00111  -0.00162   3.13044
   D84       -3.12884   0.00000   0.00000  -0.00053  -0.00520  -3.13404
   D85        0.01833  -0.00002   0.00000   0.00011  -0.00735   0.01098
   D86       -0.00365   0.00007   0.00000  -0.00108   0.00165  -0.00201
   D87        3.13815   0.00001   0.00000   0.00037   0.00115   3.13930
   D88        3.13231   0.00010   0.00000  -0.00174   0.00372   3.13603
   D89       -0.00907   0.00003   0.00000  -0.00029   0.00321  -0.00585
   D90       -0.84570  -0.00002   0.00000  -0.00014   0.01686  -0.82884
   D91        1.23343   0.00002   0.00000  -0.00013  -0.01290   1.22053
   D92       -2.95319   0.00003   0.00000  -0.00037   0.01344  -2.93974
   D93        2.30166  -0.00004   0.00000   0.00054   0.01467   2.31634
   D94       -1.90239  -0.00000   0.00000   0.00054  -0.01509  -1.91749
   D95        0.19418   0.00000   0.00000   0.00030   0.01125   0.20543
         Item               Value     Threshold  Converged?
 Maximum Force            2.868209     0.000450     NO 
 RMS     Force            0.349195     0.000300     NO 
 Maximum Displacement     0.690720     0.001800     NO 
 RMS     Displacement     0.199436     0.001200     NO 
 Predicted change in Energy=-4.106350D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.297477   -2.496929    2.195883
      2          6           0       -2.595687   -2.041644    2.377561
      3          6           0       -3.239232   -1.356260    1.352286
      4          6           0       -2.610124   -1.108237    0.138255
      5          6           0       -1.290916   -1.541404   -0.001167
      6          6           0       -0.637611   -2.242938    0.997166
      7          1           0       -0.789049   -3.043030    2.983146
      8          1           0       -3.111548   -2.229017    3.313152
      9          1           0       -4.256334   -0.999777    1.467138
     10          1           0        0.383745   -2.584971    0.855673
     11         53           0       -0.118728   -1.130615   -1.750624
     12          6           0       -3.388715   -0.398416   -0.978223
     13          8           0       -2.922656   -0.561493   -2.129168
     14          8           0       -4.411994    0.232584   -0.661164
     15          6           0        2.014446   -0.949036   -1.425453
     16          6           0        2.437474   -0.443939   -0.240336
     17          6           0        3.893762   -0.074895   -0.180107
     18          6           0        4.313265    1.196774    0.235605
     19          6           0        4.876113   -0.988114   -0.571869
     20          6           0        5.656043    1.547782    0.238527
     21          1           0        3.571654    1.921497    0.554592
     22          6           0        6.226203   -0.642363   -0.564437
     23          1           0        4.570763   -1.982343   -0.879411
     24          6           0        6.623476    0.626706   -0.161951
     25          1           0        5.952753    2.543697    0.553722
     26          1           0        6.967946   -1.373691   -0.870043
     27          1           0        7.674456    0.897099   -0.153225
     28          6           0       -0.114891    1.842666    0.181393
     29          6           0        0.058144    0.806339    1.105697
     30          6           0       -1.014844    0.425789    1.906724
     31          6           0       -2.242273    1.074099    1.784582
     32          6           0       -2.430243    2.091905    0.858008
     33          6           0       -1.347274    2.467724    0.055299
     34          1           0        0.711854    2.144523   -0.451903
     35          1           0       -0.901639   -0.393935    2.610041
     36          1           0       -3.071814    0.764944    2.409982
     37          1           0       -1.469875    3.258750   -0.677368
     38         16           0        1.616712   -0.009102    1.377653
     39          6           0       -3.777377    2.746633    0.758617
     40          1           0       -4.551711    1.968288    0.720452
     41          1           0       -3.982888    3.356052    1.645046
     42          1           0       -3.879553    3.383854   -0.121959
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.387674   0.000000
     3  C    2.404827   1.391075   0.000000
     4  C    2.808085   2.426097   1.389663   0.000000
     5  C    2.395850   2.758806   2.379506   1.395485   0.000000
     6  C    1.391710   2.404177   2.771414   2.432299   1.384061
     7  H    1.084669   2.152544   3.392387   3.892703   3.378294
     8  H    2.147305   1.084689   2.150116   3.404048   3.843464
     9  H    3.395198   2.161506   1.083867   2.118420   3.353055
    10  H    2.151841   3.389449   3.857761   3.414481   2.151209
    11  I    4.339491   4.899715   4.406417   3.126566   2.145547
    12  C    4.341887   3.819736   2.524101   1.535114   2.581050
    13  O    5.009310   4.754826   3.585025   2.353256   2.855029
    14  O    5.031220   4.207724   2.820245   2.384032   3.650172
    15  C    5.145763   6.075363   5.956744   4.884381   3.647590
    16  C    4.909153   5.893959   5.966051   5.105180   3.893909
    17  C    6.201655   7.247255   7.407410   6.593153   5.391062
    18  C    6.997611   7.925209   8.050166   7.297662   6.241837
    19  C    6.931824   8.101658   8.348457   7.520801   6.218045
    20  C    8.279031   9.249350   9.423366   8.682972   7.606626
    21  H    6.776781   7.554190   7.600538   6.896883   5.995427
    22  C    8.225846   9.404205   9.683901   8.876457   7.591616
    23  H    6.645184   7.872064   8.146685   7.305124   5.943486
    24  C    8.835042   9.927849  10.173401   9.399974   8.207567
    25  H    8.981672   9.870540  10.016984   9.318374   8.334669
    26  H    8.887000  10.122063  10.446316   9.634653   8.306135
    27  H    9.875895  10.978019  11.245122  10.482314   9.292325
    28  C    4.928363   5.105425   4.622297   3.864696   3.587240
    29  C    3.733336   4.095298   3.950992   3.423624   2.925237
    30  C    2.950555   2.967992   2.903619   2.832955   2.754290
    31  C    3.716726   3.191298   2.662227   2.758314   3.306786
    32  C    4.912277   4.407113   3.576118   3.285013   3.903483
    33  C    5.406695   5.223584   4.459208   3.793305   4.009921
    34  H    5.708875   6.039013   5.578679   4.686605   4.219041
    35  H    2.179632   2.374613   2.823536   3.088506   2.878650
    36  H    3.719398   2.846872   2.376185   2.980387   3.782125
    37  H    6.435303   6.220467   5.343074   4.586500   4.850850
    38  S    3.918070   4.782817   5.039411   4.539861   3.564182
    39  C    5.975833   5.190854   4.180404   4.075212   5.014680
    40  H    5.718837   4.759369   3.629661   3.684253   4.844734
    41  H    6.463144   5.621034   4.779604   4.907624   5.825959
    42  H    6.828112   6.109987   5.005207   4.675259   5.565410
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.146438   0.000000
     8  H    3.388855   2.483047   0.000000
     9  H    3.855058   4.300608   2.495863   0.000000
    10  H    1.086359   2.472125   4.287537   4.941362   0.000000
    11  I    3.009461   5.149295   5.983751   5.243175   3.026618
    12  C    3.856552   5.426296   4.673737   2.663492   4.730291
    13  O    4.221689   6.070096   5.695187   3.860597   4.892446
    14  O    4.808766   6.093962   4.852404   2.464268   5.765286
    15  C    3.817941   5.628511   7.097079   6.905964   3.246384
    16  C    3.771466   5.249434   6.826816   6.930475   3.162761
    17  C    5.159431   6.383158   8.118956   8.366174   4.437740
    18  C    6.076411   7.180427   8.737001   8.931939   5.488826
    19  C    5.868357   6.996776   8.968609   9.357311   4.976867
    20  C    7.386147   8.375421  10.029365  10.307994   6.727380
    21  H    5.937702   7.039895   8.336762   8.404997   5.528261
    22  C    7.218892   8.219629  10.234586  10.683568   6.318604
    23  H    5.542257   6.691187   8.755360   9.186368   4.572176
    24  C    7.893149   8.848961  10.723907  11.120685   7.091169
    25  H    8.157293   9.086556  10.609185  10.845091   7.576824
    26  H    7.879503   8.820698  10.946547  11.471124   6.913537
    27  H    8.959559   9.848469  11.752712  12.188825   8.142306
    28  C    4.198914   5.672242   5.946971   5.184995   4.506358
    29  C    3.129528   4.365798   4.912554   4.691206   3.416068
    30  C    2.844592   3.639007   3.663632   3.568295   3.482160
    31  C    3.767983   4.527601   3.742024   2.908294   4.598657
    32  C    4.692948   5.794591   5.016201   3.641997   5.458178
    33  C    4.856034   6.265166   5.982110   4.741252   5.400625
    34  H    4.813592   6.400232   6.922563   6.184838   4.917878
    35  H    2.467770   2.677609   2.957294   3.595448   3.087177
    36  H    4.119313   4.476628   3.127474   2.325141   5.057539
    37  H    5.810791   7.319515   6.981040   5.522527   6.319430
    38  S    3.196368   4.191659   5.570513   5.956686   2.903063
    39  C    5.900072   6.884681   5.632590   3.842783   6.763901
    40  H    5.755968   6.662636   5.139410   3.074767   6.716337
    41  H    6.554335   7.275944   5.893624   4.368027   7.415278
    42  H    6.589644   7.778029   6.625265   4.677971   7.399889
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.438827   0.000000
    13  O    2.886037   1.252390   0.000000
    14  O    4.634367   1.243297   2.236899   0.000000
    15  C    2.165442   5.449527   5.002038   6.578715   0.000000
    16  C    3.047403   5.872906   5.684409   6.895650   1.355942
    17  C    4.436344   7.333220   7.106277   8.325355   2.418024
    18  C    5.385574   7.958549   7.812952   8.824058   3.556429
    19  C    5.134025   8.295797   7.964169   9.368405   2.986515
    20  C    6.669221   9.331442   9.145988  10.193358   4.718491
    21  H    5.314916   7.495215   7.452776   8.250401   3.819089
    22  C    6.473298   9.626909   9.282055  10.674555   4.309791
    23  H    4.845181   8.116149   7.728650   9.254375   2.810808
    24  C    7.146284  10.097581   9.818880  11.053784   5.032153
    25  H    7.461465   9.912916   9.778190  10.688553   5.623752
    26  H    7.145310  10.403042  10.003453  11.494641   5.002597
    27  H    8.209569  11.169275  10.877988  12.115356   6.087897
    28  C    3.545857   4.133410   4.359154   4.665551   3.861299
    29  C    3.455669   4.204164   4.606571   4.840778   3.648998
    30  C    4.074507   3.825898   4.571969   4.262863   4.708519
    31  C    4.676311   3.334024   4.295989   3.376020   5.702373
    32  C    4.746861   3.239152   4.025694   3.113245   5.849511
    33  C    4.209361   3.667478   4.053378   3.860269   5.016776
    34  H    3.619816   4.853680   4.831709   5.472944   3.494947
    35  H    4.491218   4.365913   5.154870   4.838997   5.009681
    36  H    5.442839   3.596354   4.731339   3.392850   6.596843
    37  H    4.716354   4.140932   4.337344   4.220664   5.514126
    38  S    3.749088   5.545810   5.762707   6.368711   2.983132
    39  C    5.891948   3.613724   4.473650   2.956173   7.209255
    40  H    5.946490   3.136772   4.144146   2.222848   7.498674
    41  H    6.825868   4.618507   5.542196   3.906250   7.995609
    42  H    6.097276   3.908922   4.528830   3.241102   7.430495
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.503528   0.000000
    18  C    2.537135   1.402121   0.000000
    19  C    2.520516   1.397305   2.396361   0.000000
    20  C    3.815160   2.431865   1.387900   2.774130   0.000000
    21  H    2.741088   2.151538   1.084879   3.381769   2.141083
    22  C    3.807740   2.431052   2.771611   1.393679   2.401368
    23  H    2.706663   2.141428   3.378809   1.084579   3.858678
    24  C    4.321463   2.818495   2.412490   2.414322   1.394522
    25  H    4.681206   3.411008   2.145535   3.860025   1.085924
    26  H    4.667563   3.407857   3.857082   2.147869   3.388955
    27  H    5.406658   3.903734   3.396851   3.400002   2.156582
    28  C    3.452678   4.458365   4.475341   5.787127   5.778745
    29  C    3.006029   4.140269   4.360683   5.408060   5.712984
    30  C    4.157499   5.357234   5.637003   6.545680   6.967244
    31  C    5.320222   6.544548   6.737170   7.776696   8.062137
    32  C    5.597458   6.765038   6.831072   8.056917   8.128213
    33  C    4.784297   5.829990   5.804268   7.146097   7.065856
    34  H    3.118118   3.888987   3.786958   5.212375   5.027703
    35  H    4.390538   5.557210   5.946724   6.622690   7.238614
    36  H    6.232001   7.478845   7.710628   8.667998   9.027931
    37  H    5.400766   6.334749   6.207251   7.636658   7.385457
    38  S    1.865643   2.759692   3.166988   3.922091   4.476348
    39  C    7.057056   8.227308   8.254338   9.518478   9.523505
    40  H    7.455915   8.735652   8.911684   9.964651  10.227772
    41  H    7.695170   8.783176   8.687644  10.112783   9.907428
    42  H    7.387208   8.508275   8.487251   9.796847   9.717443
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.856454   0.000000
    23  H    4.277213   2.152960   0.000000
    24  C    3.391687   1.389372   3.396397   0.000000
    25  H    2.461050   3.387629   4.944573   2.153349   0.000000
    26  H    4.941927   1.085549   2.473263   2.149800   4.289947
    27  H    4.287584   2.153247   4.295514   1.085240   2.485018
    28  C    3.706225   6.851357   6.140956   6.855803   6.119345
    29  C    3.727203   6.552330   5.664021   6.689005   6.170049
    30  C    5.010126   7.725306   6.690341   7.916042   7.406994
    31  C    6.002725   8.954285   7.928188   9.087941   8.416246
    32  C    6.011977   9.188777   8.284456   9.228053   8.400675
    33  C    4.974285   8.210619   7.463239   8.183484   7.317418
    34  H    3.039939   6.179598   5.666124   6.110247   5.351415
    35  H    5.440262   7.806738   6.681804   8.084121   7.735685
    36  H    6.993980   9.863103   8.762230  10.031580   9.383628
    37  H    5.359382   8.629081   7.999948   8.526174   7.557929
    38  S    2.868177   5.041839   4.208852   5.276583   5.098716
    39  C    7.398022  10.644594   9.733334  10.654543   9.734403
    40  H    8.125193  11.163775  10.069090  11.289965  10.521534
    41  H    7.766475  11.184573  10.394050  11.099979  10.028353
    42  H    7.623430  10.887264  10.038807  10.858964   9.891241
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.483842   0.000000
    28  C    7.849652   7.853660   0.000000
    29  C    7.510089   7.720189   1.399376   0.000000
    30  C    8.641383   8.942564   2.407119   1.392037   0.000000
    31  C    9.892767  10.105837   2.772484   2.413400   1.393487
    32  C   10.164766  10.225218   2.425033   2.811779   2.424686
    33  C    9.206281   9.159801   1.387576   2.416348   2.776289
    34  H    7.189670   7.079766   1.084292   2.155038   3.390966
    35  H    8.660328   9.102297   3.394066   2.150556   1.086010
    36  H   10.776321  11.048520   3.856357   3.391093   2.144625
    37  H    9.627743   9.458905   2.139800   3.395361   3.861379
    38  S    5.962377   6.313561   2.803307   1.779898   2.719216
    39  C   11.622890  11.636009   3.816301   4.312358   3.786298
    40  H   12.099628  12.304061   4.471213   4.769624   4.036827
    41  H   12.190853  12.048812   4.403864   4.808521   4.179018
    42  H   11.868534  11.818631   4.079211   4.863762   4.590453
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.389173   0.000000
    33  C    2.394500   1.399429   0.000000
    34  H    3.856752   3.404616   2.145163   0.000000
    35  H    2.152627   3.403770   3.861914   4.292158   0.000000
    36  H    1.083900   2.140342   3.379057   4.940624   2.468335
    37  H    3.380901   2.154347   1.085151   2.460138   4.946923
    38  S    4.028732   4.589347   4.082707   2.967177   2.830012
    39  C    2.491288   1.501105   2.545162   4.688400   4.643361
    40  H    2.695450   2.129514   3.310632   5.395424   4.740640
    41  H    2.873415   2.151325   3.203573   5.282575   4.948505
    42  H    3.413290   2.174848   2.698731   4.767161   5.532041
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.279837   0.000000
    38  S    4.862831   4.942568   0.000000
    39  C    2.674307   2.765662   6.088799   0.000000
    40  H    2.548067   3.621727   6.510870   1.098577   0.000000
    41  H    2.851144   3.423201   6.538446   1.095163   1.761909
    42  H    3.731201   2.476021   6.630981   1.091744   1.779124
                   41         42
    41  H    0.000000
    42  H    1.770243   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.587314   -0.267947    3.121178
      2          6           0       -2.888039    0.151901    2.881423
      3          6           0       -3.452043   -0.025047    1.622186
      4          6           0       -2.740091   -0.613811    0.584089
      5          6           0       -1.420909   -0.988570    0.842338
      6          6           0       -0.845608   -0.841154    2.092508
      7          1           0       -1.140280   -0.146556    4.101960
      8          1           0       -3.467617    0.607450    3.677108
      9          1           0       -4.469291    0.285694    1.413824
     10          1           0        0.177864   -1.158338    2.271605
     11         53           0       -0.129187   -1.788025   -0.672819
     12          6           0       -3.432412   -0.836599   -0.767811
     13          8           0       -2.893248   -1.699310   -1.498230
     14          8           0       -4.465314   -0.186416   -1.004794
     15          6           0        1.980037   -1.367737   -0.420482
     16          6           0        2.330553   -0.195521    0.164007
     17          6           0        3.784776    0.170082    0.053718
     18          6           0        4.193980    1.415443   -0.443846
     19          6           0        4.777749   -0.743252    0.417431
     20          6           0        5.538508    1.726124   -0.592137
     21          1           0        3.443314    2.146811   -0.724142
     22          6           0        6.129196   -0.433336    0.276417
     23          1           0        4.479237   -1.704706    0.820926
     24          6           0        6.517063    0.800657   -0.230706
     25          1           0        5.827916    2.693586   -0.991501
     26          1           0        6.879008   -1.160901    0.571119
     27          1           0        7.568921    1.044778   -0.339084
     28          6           0       -0.211006    1.721477   -1.172624
     29          6           0       -0.114762    1.552116    0.213127
     30          6           0       -1.244011    1.755432    1.001306
     31          6           0       -2.451136    2.123835    0.410598
     32          6           0       -2.562396    2.277252   -0.965587
     33          6           0       -1.423146    2.069592   -1.751328
     34          1           0        0.660283    1.560774   -1.797698
     35          1           0       -1.189644    1.602455    2.075112
     36          1           0       -3.324794    2.273763    1.034363
     37          1           0       -1.485349    2.181367   -2.828914
     38         16           0        1.410364    1.166848    1.045951
     39          6           0       -3.890369    2.661488   -1.550538
     40          1           0       -4.671582    2.024133   -1.114240
     41          1           0       -4.145570    3.695777   -1.296565
     42          1           0       -3.924574    2.560929   -2.637103
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2994786           0.1135144           0.1042607
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3438.3238887099 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3438.2819629622 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3438.2775209873 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.12D-06  NBF=   716
 NBsUse=   712 1.00D-06 EigRej=  9.43D-07 NBFU=   712
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.993651   -0.112059    0.007696    0.006366 Ang= -12.92 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    31434507.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.01D-14 for    126.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.05D-15 for   2003    937.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.33D-15 for    249.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.74D-15 for   1458   1076.
 Error on total polarization charges =  0.06599
 SCF Done:  E(RwB97XD) =  -8316.21087989     A.U. after   17 cycles
            NFock= 17  Conv=0.58D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -2.79
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001445264   -0.008662845   -0.003412220
      2        6          -0.006415408   -0.007178860   -0.002604768
      3        6          -0.004289657   -0.015211287   -0.001291728
      4        6          -0.002073171   -0.007236807   -0.011220563
      5        6          -0.005167858   -0.006660133   -0.004293080
      6        6           0.002420240   -0.012243034    0.000265436
      7        1           0.000205773    0.000325718   -0.000109073
      8        1           0.000061042    0.000517237    0.000043698
      9        1           0.000239141   -0.000558932    0.000543652
     10        1          -0.003128944   -0.000073014    0.000490423
     11       53          -0.006557988   -0.004469780   -0.006408364
     12        6          -0.001343172   -0.002084250   -0.000239448
     13        8           0.004959678   -0.000483126   -0.004967734
     14        8          -0.000948374   -0.005891822    0.000774928
     15        6          -0.004363956    0.009699434    0.019608495
     16        6          -0.005670536    0.008188949   -0.002395729
     17        6           0.002676074   -0.002311267    0.002624691
     18        6          -0.004046649    0.000746889    0.000370130
     19        6          -0.000368671   -0.001656467   -0.000455552
     20        6           0.001761927   -0.001045472   -0.000802591
     21        1           0.000223877    0.000072713   -0.000118684
     22        6          -0.000903432   -0.001029243   -0.000707850
     23        1           0.000804440   -0.000463306   -0.000067993
     24        6          -0.001102787    0.000813427    0.000472241
     25        1          -0.000642538   -0.000612568   -0.000096594
     26        1          -0.000422651    0.000170642    0.000132406
     27        1          -0.000418510   -0.000177680    0.000005451
     28        6           0.003768937   -0.003364135    0.000850830
     29        6          -0.001038951    0.007019743   -0.003995827
     30        6           0.005879193    0.021920885    0.013158121
     31        6           0.014368746    0.010204399    0.009847398
     32        6           0.000082067    0.005562413   -0.000459287
     33        6          -0.002913256   -0.001838012    0.001421186
     34        1           0.000622023    0.000119536   -0.000495834
     35        1           0.001190234    0.012237299   -0.001462081
     36        1           0.001840539    0.003153035    0.000721633
     37        1          -0.000174000    0.000212790   -0.000298499
     38       16           0.011092309   -0.002254520   -0.006674007
     39        6          -0.006145042   -0.001454555    0.003982939
     40        1           0.003918195    0.004199360   -0.002431308
     41        1           0.002051297    0.002188340    0.000289377
     42        1           0.001415083   -0.000391691   -0.000594222
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.021920885 RMS     0.005201172

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.519565796 RMS     0.061437220
 Search for a local minimum.
 Step number  13 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    8    7    9   11   13
                                                     10
 ITU=  0  0  0  1  1 -1  1  0 -1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.95267.
 Iteration  1 RMS(Cart)=  0.42365366 RMS(Int)=  0.01340458
 Iteration  2 RMS(Cart)=  0.06833137 RMS(Int)=  0.00049002
 Iteration  3 RMS(Cart)=  0.00105805 RMS(Int)=  0.00000700
 Iteration  4 RMS(Cart)=  0.00000048 RMS(Int)=  0.00000699
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62232   0.00258   0.00500   0.00000   0.00500   2.62732
    R2        2.62995   0.00053  -0.00251   0.00000  -0.00251   2.62744
    R3        2.04973  -0.00015  -0.00038   0.00000  -0.00038   2.04935
    R4        2.62875  -0.00036  -0.00347   0.00000  -0.00347   2.62528
    R5        2.04977  -0.00008  -0.00009   0.00000  -0.00009   2.04967
    R6        2.62608   0.00447   0.01041   0.00000   0.01041   2.63649
    R7        2.04821  -0.00035   0.00025   0.00000   0.00025   2.04846
    R8        2.63709  -0.00717  -0.00509   0.00000  -0.00509   2.63199
    R9        2.90094  -0.00205  -0.00307   0.00000  -0.00307   2.89787
   R10        2.61550   0.00639   0.00838   0.00000   0.00838   2.62388
   R11        4.05450   0.00056   0.00160   0.00000   0.00160   4.05609
   R12        2.05292  -0.00298  -0.00647   0.00000  -0.00647   2.04645
   R13        4.09209   0.03385  -0.02346   0.00000  -0.02346   4.06863
   R14        2.36667   0.00647   0.00779   0.00000   0.00779   2.37446
   R15        2.34949  -0.00201  -0.00238   0.00000  -0.00238   2.34711
   R16        2.56236   0.04232  -0.02501   0.00000  -0.02501   2.53735
   R17        2.84126  -0.00365  -0.00774   0.00000  -0.00774   2.83352
   R18        3.52555   0.00961  -0.10356   0.00000  -0.10356   3.42199
   R19        2.64962  -0.00185  -0.00504   0.00000  -0.00504   2.64459
   R20        2.64052   0.00062   0.00056   0.00000   0.00056   2.64109
   R21        2.62275  -0.00002   0.00212   0.00000   0.00212   2.62487
   R22        2.05012  -0.00014  -0.00005   0.00000  -0.00005   2.05007
   R23        2.63367  -0.00213  -0.00384   0.00000  -0.00384   2.62983
   R24        2.04956   0.00022  -0.00019   0.00000  -0.00019   2.04937
   R25        2.63526  -0.00061  -0.00305   0.00000  -0.00305   2.63221
   R26        2.05210  -0.00076  -0.00184   0.00000  -0.00184   2.05026
   R27        2.62553   0.00037   0.00193   0.00000   0.00193   2.62747
   R28        2.05139  -0.00044  -0.00117   0.00000  -0.00117   2.05022
   R29        2.05081  -0.00045  -0.00098   0.00000  -0.00098   2.04982
   R30        2.64444  -0.00082  -0.01044   0.00000  -0.01044   2.63399
   R31        2.62214  -0.00350   0.00166   0.00000   0.00166   2.62380
   R32        2.04901   0.00080   0.00097   0.00000   0.00097   2.04998
   R33        2.63057  -0.01215   0.00263   0.00000   0.00263   2.63320
   R34        3.36352   0.00247   0.00463   0.00000   0.00463   3.36814
   R35        2.63331  -0.00027  -0.00722   0.00000  -0.00722   2.62609
   R36        2.05226  -0.01006  -0.00180   0.00000  -0.00180   2.05046
   R37        2.62516   0.00292   0.01060   0.00000   0.01060   2.63576
   R38        2.04827  -0.00189   0.00340   0.00000   0.00340   2.05167
   R39        2.64454  -0.00929  -0.00457   0.00000  -0.00457   2.63997
   R40        2.83668   0.00079   0.00619   0.00000   0.00619   2.84287
   R41        2.05064   0.00038   0.00118   0.00000   0.00118   2.05182
   R42        2.07601  -0.00565  -0.01049   0.00000  -0.01049   2.06552
   R43        2.06956   0.00107   0.00037   0.00000   0.00037   2.06993
   R44        2.06310   0.00012   0.00107   0.00000   0.00107   2.06417
    A1        2.09031  -0.00009   0.00126   0.00000   0.00126   2.09158
    A2        2.10445   0.00030   0.00016   0.00000   0.00016   2.10461
    A3        2.08840  -0.00018  -0.00140   0.00000  -0.00140   2.08699
    A4        2.09204  -0.00063   0.00112   0.00000   0.00112   2.09315
    A5        2.09575   0.00048   0.00048   0.00000   0.00048   2.09623
    A6        2.09534   0.00013  -0.00160   0.00000  -0.00160   2.09374
    A7        2.12045   0.00039  -0.00016   0.00000  -0.00016   2.12029
    A8        2.11540  -0.00096  -0.00693   0.00000  -0.00693   2.10847
    A9        2.04732   0.00055   0.00709   0.00000   0.00709   2.05441
   A10        2.04861   0.00032  -0.00306   0.00000  -0.00306   2.04555
   A11        2.08093   0.00666   0.00726   0.00000   0.00727   2.08820
   A12        2.15356  -0.00713  -0.00461   0.00000  -0.00461   2.14895
   A13        2.13115   0.00078   0.00465   0.00000   0.00465   2.13581
   A14        2.13946  -0.00715  -0.02637   0.00000  -0.02637   2.11309
   A15        2.01231   0.00730   0.02197   0.00000   0.02197   2.03428
   A16        2.08287  -0.00096  -0.00365   0.00000  -0.00365   2.07922
   A17        2.09497   0.00011   0.00212   0.00000   0.00212   2.09709
   A18        2.10530   0.00092   0.00156   0.00000   0.00156   2.10686
   A19        2.01729   0.21819  -0.01773   0.00000  -0.01773   1.99957
   A20        2.00361  -0.00159   0.00300   0.00000   0.00300   2.00661
   A21        2.05628  -0.00175  -0.01079   0.00000  -0.01079   2.04549
   A22        2.22273   0.00322   0.00809   0.00000   0.00809   2.23082
   A23        2.05988   0.51957   0.10326   0.00000   0.10326   2.16314
   A24        2.01376  -0.15688   0.00169   0.00000   0.00171   2.01547
   A25        2.35685   0.31852  -0.04181   0.00000  -0.04179   2.31506
   A26        1.91151  -0.16277   0.04112   0.00000   0.04114   1.95265
   A27        2.12267  -0.00107  -0.00806   0.00000  -0.00806   2.11461
   A28        2.10516  -0.00196  -0.00571   0.00000  -0.00571   2.09945
   A29        2.05504   0.00301   0.01380   0.00000   0.01380   2.06884
   A30        2.11702  -0.00247  -0.01032   0.00000  -0.01032   2.10670
   A31        2.08119   0.00143   0.00632   0.00000   0.00632   2.08751
   A32        2.08495   0.00104   0.00397   0.00000   0.00397   2.08893
   A33        2.11462  -0.00132  -0.00700   0.00000  -0.00700   2.10762
   A34        2.07223   0.00157   0.00750   0.00000   0.00750   2.07973
   A35        2.09632  -0.00026  -0.00050   0.00000  -0.00050   2.09582
   A36        2.09848   0.00043   0.00076   0.00000   0.00077   2.09925
   A37        2.09082  -0.00069  -0.00251   0.00000  -0.00251   2.08831
   A38        2.09388   0.00025   0.00175   0.00000   0.00175   2.09562
   A39        2.10034  -0.00058  -0.00232   0.00000  -0.00232   2.09802
   A40        2.08666   0.00012   0.00179   0.00000   0.00179   2.08845
   A41        2.09617   0.00046   0.00052   0.00000   0.00052   2.09669
   A42        2.08074   0.00092   0.00505   0.00000   0.00505   2.08580
   A43        2.10013  -0.00040  -0.00220   0.00000  -0.00220   2.09794
   A44        2.10229  -0.00052  -0.00285   0.00000  -0.00285   2.09944
   A45        2.09838   0.00649  -0.00438   0.00000  -0.00438   2.09400
   A46        2.09170  -0.00349   0.00516   0.00000   0.00516   2.09686
   A47        2.09291  -0.00292  -0.00091   0.00000  -0.00091   2.09200
   A48        2.07970  -0.00266   0.00408   0.00000   0.00408   2.08378
   A49        2.15134  -0.03680  -0.01826   0.00000  -0.01826   2.13308
   A50        2.05081   0.03746   0.01467   0.00000   0.01467   2.06548
   A51        2.09593  -0.00279  -0.00018   0.00000  -0.00018   2.09574
   A52        2.09285   0.00115   0.00371   0.00000   0.00371   2.09656
   A53        2.09411   0.00200  -0.00353   0.00000  -0.00353   2.09058
   A54        2.11592   0.00562  -0.00030   0.00000  -0.00030   2.11562
   A55        2.08387  -0.00203  -0.00379   0.00000  -0.00379   2.08008
   A56        2.08320  -0.00352   0.00394   0.00000   0.00394   2.08714
   A57        2.06535  -0.00469  -0.00560   0.00000  -0.00560   2.05975
   A58        2.07734   0.00833   0.03080   0.00000   0.03080   2.10814
   A59        2.14049  -0.00365  -0.02528   0.00000  -0.02528   2.11522
   A60        2.11089  -0.00211   0.00632   0.00000   0.00632   2.11721
   A61        2.08297   0.00117  -0.00305   0.00000  -0.00305   2.07991
   A62        2.08933   0.00095  -0.00327   0.00000  -0.00327   2.08606
   A63        1.93853   0.13075  -0.10990   0.00000  -0.10990   1.82863
   A64        1.90269   0.00170   0.03654   0.00000   0.03654   1.93922
   A65        1.93641  -0.00126  -0.00457   0.00000  -0.00456   1.93185
   A66        1.97357  -0.00297  -0.03016   0.00000  -0.03016   1.94341
   A67        1.86514   0.00236   0.00987   0.00000   0.00988   1.87502
   A68        1.89605  -0.00032  -0.00349   0.00000  -0.00351   1.89254
   A69        1.88651   0.00080  -0.00726   0.00000  -0.00724   1.87927
    D1        0.02106   0.00021  -0.00284   0.00000  -0.00284   0.01822
    D2       -3.13199  -0.00229  -0.00259   0.00000  -0.00259  -3.13458
    D3       -3.12863   0.00417   0.00338   0.00000   0.00337  -3.12526
    D4        0.00150   0.00166   0.00362   0.00000   0.00362   0.00512
    D5       -0.00405   0.00377   0.00427   0.00000   0.00426   0.00022
    D6        3.12630   0.01052   0.00803   0.00000   0.00803   3.13432
    D7       -3.13762  -0.00016  -0.00189   0.00000  -0.00189  -3.13951
    D8       -0.00727   0.00660   0.00187   0.00000   0.00187  -0.00541
    D9       -0.00334  -0.00152  -0.00244   0.00000  -0.00244  -0.00577
   D10        3.13082  -0.00497  -0.00134   0.00000  -0.00133   3.12949
   D11       -3.13347   0.00098  -0.00270   0.00000  -0.00270  -3.13617
   D12        0.00068  -0.00247  -0.00159   0.00000  -0.00159  -0.00091
   D13       -0.03037  -0.00128   0.00601   0.00000   0.00601  -0.02436
   D14        3.09763  -0.01273  -0.01304   0.00000  -0.01305   3.08458
   D15        3.11838   0.00205   0.00499   0.00000   0.00499   3.12337
   D16       -0.03681  -0.00941  -0.01406   0.00000  -0.01406  -0.05087
   D17        0.04814   0.00546  -0.00442   0.00000  -0.00442   0.04373
   D18       -3.06775  -0.04038  -0.02632   0.00000  -0.02633  -3.09408
   D19       -3.07924   0.01732   0.01525   0.00000   0.01525  -3.06398
   D20        0.08805  -0.02852  -0.00665   0.00000  -0.00666   0.08139
   D21       -2.78828   0.00411  -0.03737   0.00000  -0.03737  -2.82565
   D22        0.32002   0.00053  -0.02651   0.00000  -0.02651   0.29352
   D23        0.33885  -0.00801  -0.05758   0.00000  -0.05758   0.28127
   D24       -2.83603  -0.01158  -0.04672   0.00000  -0.04672  -2.88275
   D25       -0.03155  -0.00680  -0.00069   0.00000  -0.00069  -0.03224
   D26        3.12136  -0.01359  -0.00448   0.00000  -0.00447   3.11688
   D27        3.08609   0.03573   0.01965   0.00000   0.01964   3.10573
   D28       -0.04418   0.02894   0.01586   0.00000   0.01585  -0.02833
   D29        2.61667   0.04828   0.06367   0.00000   0.06367   2.68035
   D30       -0.50084   0.00541   0.04317   0.00000   0.04317  -0.45767
   D31       -0.56198  -0.35625  -0.03726   0.00000  -0.03726  -0.59924
   D32       -2.92760  -0.19218  -0.15850   0.00000  -0.15853  -3.08613
   D33        0.15802  -0.23051  -0.10407   0.00000  -0.10404   0.05398
   D34        2.22080  -0.00693   0.02102   0.00000   0.02099   2.24180
   D35       -0.89318  -0.00666   0.01955   0.00000   0.01952  -0.87365
   D36       -0.87884   0.00597  -0.01982   0.00000  -0.01979  -0.89862
   D37        2.29037   0.00624  -0.02129   0.00000  -0.02126   2.26911
   D38       -0.73211  -0.13354  -0.12698   0.00000  -0.12699  -0.85910
   D39        2.35583  -0.17117  -0.07479   0.00000  -0.07478   2.28105
   D40       -3.09671   0.00031   0.00061   0.00000   0.00061  -3.09611
   D41        0.03764   0.00019  -0.00331   0.00000  -0.00331   0.03433
   D42        0.01802  -0.00002   0.00176   0.00000   0.00176   0.01979
   D43       -3.13081  -0.00014  -0.00215   0.00000  -0.00215  -3.13296
   D44        3.10253  -0.00033  -0.00019   0.00000  -0.00019   3.10235
   D45       -0.04550  -0.00031   0.00007   0.00000   0.00007  -0.04543
   D46       -0.01249  -0.00002  -0.00129   0.00000  -0.00129  -0.01378
   D47        3.12267   0.00001  -0.00104   0.00000  -0.00104   3.12163
   D48       -0.01284   0.00002  -0.00099   0.00000  -0.00099  -0.01383
   D49        3.12838   0.00002  -0.00116   0.00000  -0.00116   3.12722
   D50        3.13601   0.00013   0.00292   0.00000   0.00292   3.13893
   D51       -0.00596   0.00014   0.00275   0.00000   0.00275  -0.00321
   D52        0.00178   0.00005  -0.00001   0.00000  -0.00000   0.00178
   D53        3.13715  -0.00002  -0.00042   0.00000  -0.00042   3.13672
   D54       -3.13329   0.00001  -0.00029   0.00000  -0.00029  -3.13358
   D55        0.00208  -0.00005  -0.00071   0.00000  -0.00071   0.00137
   D56        0.00158   0.00006  -0.00013   0.00000  -0.00013   0.00145
   D57       -3.13362   0.00002  -0.00033   0.00000  -0.00033  -3.13395
   D58       -3.13963   0.00005   0.00004   0.00000   0.00004  -3.13959
   D59        0.00836   0.00001  -0.00017   0.00000  -0.00017   0.00819
   D60        0.00387  -0.00008   0.00066   0.00000   0.00066   0.00453
   D61        3.13906  -0.00004   0.00087   0.00000   0.00087   3.13993
   D62       -3.13146  -0.00002   0.00108   0.00000   0.00108  -3.13039
   D63        0.00373   0.00002   0.00128   0.00000   0.00128   0.00501
   D64       -0.01545  -0.00710  -0.00332   0.00000  -0.00332  -0.01877
   D65       -3.10008   0.03414  -0.01529   0.00000  -0.01529  -3.11537
   D66       -3.13585  -0.01160   0.00284   0.00000   0.00284  -3.13301
   D67        0.06271   0.02964  -0.00913   0.00000  -0.00914   0.05358
   D68        0.01704   0.00861   0.00398   0.00000   0.00398   0.02101
   D69       -3.12426   0.00035   0.00456   0.00000   0.00456  -3.11971
   D70        3.13742   0.01310  -0.00209   0.00000  -0.00209   3.13532
   D71       -0.00389   0.00484  -0.00151   0.00000  -0.00151  -0.00540
   D72       -0.00087   0.00122   0.00149   0.00000   0.00150   0.00062
   D73        3.11407   0.01663   0.00157   0.00000   0.00157   3.11564
   D74        3.08702  -0.03999   0.01195   0.00000   0.01194   3.09896
   D75       -0.08122  -0.02458   0.01203   0.00000   0.01202  -0.06920
   D76       -0.80109   0.05732   0.07390   0.00000   0.07390  -0.72719
   D77        2.39659   0.09910   0.06236   0.00000   0.06236   2.45895
   D78        0.01612   0.00330  -0.00019   0.00000  -0.00019   0.01592
   D79        3.13557   0.00680  -0.00677   0.00000  -0.00677   3.12880
   D80       -3.09881  -0.01212  -0.00038   0.00000  -0.00038  -3.09919
   D81        0.02064  -0.00862  -0.00695   0.00000  -0.00696   0.01369
   D82       -0.01458  -0.00189   0.00077   0.00000   0.00077  -0.01381
   D83        3.13044   0.00151   0.01091   0.00000   0.01090   3.14134
   D84       -3.13404  -0.00541   0.00747   0.00000   0.00747  -3.12657
   D85        0.01098  -0.00201   0.01761   0.00000   0.01760   0.02858
   D86       -0.00201  -0.00405  -0.00268   0.00000  -0.00268  -0.00469
   D87        3.13930   0.00424  -0.00326   0.00000  -0.00326   3.13603
   D88        3.13603  -0.00756  -0.01273   0.00000  -0.01274   3.12329
   D89       -0.00585   0.00073  -0.01331   0.00000  -0.01332  -0.01917
   D90       -0.82884  -0.00325   0.17636   0.00000   0.17637  -0.65247
   D91        1.22053  -0.00007   0.20875   0.00000   0.20875   1.42928
   D92       -2.93974  -0.00208   0.17567   0.00000   0.17566  -2.76409
   D93        2.31634   0.00031   0.18677   0.00000   0.18678   2.50312
   D94       -1.91749   0.00349   0.21916   0.00000   0.21916  -1.69833
   D95        0.20543   0.00148   0.18608   0.00000   0.18607   0.39150
         Item               Value     Threshold  Converged?
 Maximum Force            0.519566     0.000450     NO 
 RMS     Force            0.061437     0.000300     NO 
 Maximum Displacement     1.986785     0.001800     NO 
 RMS     Displacement     0.476633     0.001200     NO 
 Predicted change in Energy=-2.617059D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.187720   -3.073392    2.172899
      2          6           0       -2.549245   -2.876603    2.374165
      3          6           0       -3.300734   -2.202729    1.419625
      4          6           0       -2.719651   -1.705407    0.252783
      5          6           0       -1.347395   -1.886382    0.097769
      6          6           0       -0.578836   -2.575596    1.026331
      7          1           0       -0.593913   -3.611117    2.903872
      8          1           0       -3.027387   -3.257417    3.270159
      9          1           0       -4.365285   -2.051138    1.556765
     10          1           0        0.482617   -2.720077    0.867619
     11         53           0       -0.311369   -1.095356   -1.607496
     12          6           0       -3.601464   -1.034425   -0.807298
     13          8           0       -3.081996   -0.940973   -1.947580
     14          8           0       -4.736782   -0.673669   -0.455773
     15          6           0        1.774512   -0.679085   -1.273813
     16          6           0        2.274392   -0.242189   -0.106721
     17          6           0        3.743538    0.057659   -0.106158
     18          6           0        4.231953    1.284596    0.357040
     19          6           0        4.654452   -0.879540   -0.601325
     20          6           0        5.589568    1.573367    0.303479
     21          1           0        3.541081    2.021615    0.752519
     22          6           0        6.015488   -0.593104   -0.648446
     23          1           0        4.289042   -1.840841   -0.945520
     24          6           0        6.487906    0.634904   -0.198981
     25          1           0        5.948016    2.535197    0.654935
     26          1           0        6.707388   -1.335499   -1.032104
     27          1           0        7.548665    0.858959   -0.233675
     28          6           0        0.103429    2.096912    0.225293
     29          6           0        0.082127    1.060809    1.157415
     30          6           0       -1.083038    0.816093    1.881397
     31          6           0       -2.210958    1.600306    1.671671
     32          6           0       -2.211672    2.628065    0.728732
     33          6           0       -1.036641    2.859441    0.009424
     34          1           0        1.001496    2.293024   -0.350739
     35          1           0       -1.120459   -0.002567    2.592558
     36          1           0       -3.114673    1.389199    2.235118
     37          1           0       -1.011555    3.649990   -0.734423
     38         16           0        1.521288    0.070286    1.510170
     39          6           0       -3.438292    3.470936    0.509339
     40          1           0       -4.347922    2.869811    0.586362
     41          1           0       -3.503533    4.262871    1.263258
     42          1           0       -3.422080    3.948619   -0.472851
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390318   0.000000
     3  C    2.406305   1.389240   0.000000
     4  C    2.811590   2.429197   1.395173   0.000000
     5  C    2.395966   2.758072   2.379687   1.392791   0.000000
     6  C    1.390380   2.406195   2.775326   2.436943   1.388498
     7  H    1.084470   2.154860   3.393144   3.895993   3.378854
     8  H    2.149935   1.084639   2.147454   3.407050   3.842677
     9  H    3.394340   2.155815   1.084000   2.127912   3.356110
    10  H    2.149096   3.389155   3.858252   3.414982   2.153291
    11  I    4.355686   4.902505   4.396139   3.103647   2.146393
    12  C    4.343400   3.823937   2.532698   1.533488   2.574064
    13  O    5.011370   4.765287   3.602491   2.357382   2.843605
    14  O    5.026373   4.200808   2.813783   2.373890   3.642119
    15  C    5.136861   6.068913   5.944259   4.856061   3.617334
    16  C    5.019820   6.030125   6.103727   5.216389   3.982779
    17  C    6.270159   7.372993   7.553750   6.708954   5.453301
    18  C    7.187646   8.207863   8.368506   7.568077   6.422729
    19  C    6.829369   8.045810   8.313847   7.469200   6.125735
    20  C    8.427261   9.504223   9.723278   8.932863   7.754588
    21  H    7.094937   7.982127   8.068491   7.303232   6.292721
    22  C    8.123916   9.365105   9.677799   8.851671   7.512752
    23  H    6.421732   7.671720   7.957989   7.111684   5.732360
    24  C    8.848305  10.031045  10.319376   9.511059   8.236315
    25  H    9.202131  10.219921  10.419792   9.657790   8.548907
    26  H    8.696266   9.983133  10.340482   9.521388   8.152277
    27  H    9.878229  11.078044  11.393718  10.594854   9.315935
    28  C    5.673824   6.032428   5.612635   4.735839   4.241201
    29  C    4.442447   4.889562   4.707779   4.039836   3.442720
    30  C    3.901797   4.003572   3.774214   3.418896   3.248782
    31  C    4.810582   4.544299   3.964115   3.633147   3.921722
    32  C    5.969984   5.755239   4.999996   4.389027   4.639539
    33  C    6.316799   6.386092   5.721918   4.871302   4.756806
    34  H    6.321379   6.837976   6.469557   5.495328   4.815173
    35  H    3.100098   3.217019   3.312111   3.306301   3.134363
    36  H    4.861248   4.305358   3.688033   3.696252   4.291965
    37  H    7.327170   7.390821   6.643386   5.707228   5.608632
    38  S    4.202457   5.099008   5.331669   4.766516   3.748702
    39  C    7.117635   6.675270   5.747870   5.232284   5.765596
    40  H    6.915609   6.281143   5.246103   4.867768   5.644755
    41  H    7.746689   7.288133   6.470669   6.103759   6.619714
    42  H    7.829495   7.446543   6.437024   5.743516   6.219097
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144222   0.000000
     8  H    3.390434   2.486175   0.000000
     9  H    3.859224   4.297846   2.486121   0.000000
    10  H    1.082935   2.469655   4.287314   4.942121   0.000000
    11  I    3.033100   5.173135   5.986884   5.230708   3.065343
    12  C    3.856641   5.427475   4.679414   2.684385   4.725092
    13  O    4.216864   6.070980   5.709088   3.893550   4.878219
    14  O    4.806503   6.089267   4.845653   2.466929   5.760320
    15  C    3.798113   5.626659   7.096034   6.898682   3.228059
    16  C    3.856100   5.351684   6.971641   7.079887   3.209318
    17  C    5.186472   6.429128   8.260428   8.541976   4.392911
    18  C    6.204251   7.330985   9.045118   9.299407   5.509593
    19  C    5.737001   6.877009   8.924872   9.348030   4.790572
    20  C    7.468977   8.477992  10.314532  10.668030   6.695734
    21  H    6.179242   7.311235   8.794967   8.929992   5.643676
    22  C    7.086626   8.087740  10.209192  10.712108   6.118425
    23  H    5.303235   6.464901   8.562054   9.011273   4.306901
    24  C    7.857961   8.820915  10.850156  11.317651   6.961108
    25  H    8.298068   9.253741  10.997801  11.323071   7.585098
    26  H    7.672292   8.601125  10.815224  11.393791   6.653854
    27  H    8.912916   9.804456  11.877469  12.394215   7.996961
    28  C    4.789517   6.343710   6.909562   6.240877   4.874397
    29  C    3.698310   5.033293   5.725368   5.442717   3.813066
    30  C    3.533965   4.569998   4.722566   4.370302   3.997939
    31  C    4.529728   5.593932   5.178725   4.241152   5.154373
    32  C    5.461941   6.802629   6.462440   5.217148   5.990084
    33  C    5.548271   7.102249   7.211893   6.130899   5.845995
    34  H    5.300682   6.927965   7.755655   7.163285   5.185057
    35  H    3.060539   3.660028   3.832697   3.974721   3.595849
    36  H    4.859139   5.639558   4.761299   3.722917   5.629982
    37  H    6.484244   8.132360   8.234836   6.999994   6.736233
    38  S    3.412523   4.468692   5.904372   6.257344   3.045954
    39  C    6.708525   7.998734   7.284346   5.696465   7.336929
    40  H    6.637171   7.840017   6.818321   5.015748   7.393245
    41  H    7.441412   8.553197   7.798019   6.379300   8.050310
    42  H    7.273030   8.749308   8.129751   6.403598   7.843152
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.386555   0.000000
    13  O    2.795686   1.256512   0.000000
    14  O    4.592229   1.242039   2.243938   0.000000
    15  C    2.153027   5.407866   4.910011   6.562482   0.000000
    16  C    3.109080   5.970271   5.706833   7.033106   1.342707
    17  C    4.475012   7.458774   7.139749   8.518973   2.404844
    18  C    5.492299   8.252028   7.984878   9.215947   3.543267
    19  C    5.071325   8.259938   7.852948   9.394618   2.964200
    20  C    6.752404   9.618185   9.305116  10.595241   4.702770
    21  H    5.488765   7.923911   7.741615   8.789058   3.810586
    22  C    6.418812   9.628383   9.196356  10.754298   4.287698
    23  H    4.707201   7.932812   7.493069   9.114146   2.789322
    24  C    7.155966  10.244613   9.855151  11.303624   5.009782
    25  H    7.581517  10.299170  10.019877  11.211396   5.609796
    26  H    7.046396  10.315698   9.840009  11.477770   4.982226
    27  H    8.215039  11.324281  10.917334  12.382669   6.065337
    28  C    3.704288   4.959612   4.908875   5.618507   3.570153
    29  C    3.528260   4.671076   4.864134   5.369607   3.435442
    30  C    4.052343   4.122616   4.663065   4.586022   4.511817
    31  C    4.650588   3.875642   4.507303   4.009585   5.454857
    32  C    4.788839   4.207701   4.545123   4.322116   5.553115
    33  C    4.333690   4.733661   4.738828   5.137151   4.697919
    34  H    3.845019   5.698036   5.448261   6.460661   3.206720
    35  H    4.414665   4.333490   5.033992   4.777079   4.877228
    36  H    5.366303   3.920104   4.788082   3.758664   6.363530
    37  H    4.875534   5.353194   5.180292   5.713930   5.176292
    38  S    3.799631   5.730064   5.845417   6.601654   2.894173
    39  C    5.925340   4.696641   5.062444   4.449187   6.897509
    40  H    6.068717   4.212190   4.748211   3.713962   7.317042
    41  H    6.865984   5.688421   6.129206   5.370791   7.662729
    42  H    6.033708   4.997476   5.118457   4.805651   7.004410
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499433   0.000000
    18  C    2.525508   1.399456   0.000000
    19  C    2.513073   1.397603   2.404257   0.000000
    20  C    3.801960   2.423427   1.389020   2.776664   0.000000
    21  H    2.732691   2.153006   1.084852   3.389570   2.144495
    22  C    3.796367   2.424731   2.778085   1.391648   2.404405
    23  H    2.705197   2.146254   3.386485   1.084479   3.861111
    24  C    4.304823   2.805954   2.412589   2.411840   1.392907
    25  H    4.667923   3.402525   2.144205   3.861596   1.084953
    26  H    4.658660   3.403332   3.862953   2.146629   3.390399
    27  H    5.389490   3.890673   3.395688   3.396176   2.153364
    28  C    3.208536   4.185547   4.209741   5.500397   5.511617
    29  C    2.846378   4.001107   4.232226   5.269182   5.596769
    30  C    4.042884   5.274603   5.549080   6.477490   6.898330
    31  C    5.164865   6.402848   6.583238   7.645260   7.919651
    32  C    5.390835   6.539767   6.592674   7.824065   7.883690
    33  C    4.538341   5.541972   5.509905   6.836778   6.756264
    34  H    2.847299   3.546191   3.457416   4.844795   4.690022
    35  H    4.343793   5.562838   5.941603   6.657295   7.262776
    36  H    6.098168   7.368150   7.583603   8.576240   8.917901
    37  H    5.132301   5.992534   5.854976   7.255204   6.997458
    38  S    1.810840   2.747922   3.186214   3.895805   4.501806
    39  C    6.841168   7.975461   7.977213   9.254876   9.227427
    40  H    7.349826   8.594156   8.728101   9.824000  10.025691
    41  H    7.453645   8.489944   8.338411   9.822107   9.530955
    42  H    7.081435   8.162115   8.146776   9.410526   9.351701
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862919   0.000000
    23  H    4.285014   2.150747   0.000000
    24  C    3.392948   1.390396   3.394353   0.000000
    25  H    2.463052   3.389634   4.946045   2.152154   0.000000
    26  H    4.947787   1.084929   2.472097   2.150525   4.290109
    27  H    4.287783   2.152012   4.291944   1.084719   2.482233
    28  C    3.478661   6.553780   5.864815   6.563460   5.876723
    29  C    3.612679   6.418826   5.526305   6.561647   6.069181
    30  C    4.910207   7.666486   6.626463   7.853661   7.341339
    31  C    5.840231   8.824307   7.806484   8.949948   8.275061
    32  C    5.784679   8.941962   8.064336   8.973070   8.160549
    33  C    4.712715   7.879427   7.167110   7.849255   7.021912
    34  H    2.782145   5.792968   5.315126   5.733505   5.053522
    35  H    5.404906   7.859681   6.720116   8.129347   7.756157
    36  H    6.848147   9.777745   8.681280   9.934955   9.270524
    37  H    5.058567   8.209175   7.634796   8.100577   7.183919
    38  S    2.908828   5.029666   4.164527   5.282735   5.138398
    39  C    7.132413  10.355232   9.489114  10.347666   9.433959
    40  H    7.936209  10.996217   9.956609  11.091742  10.301602
    41  H    7.410174  10.855729  10.141905  10.729825   9.627393
    42  H    7.328062  10.475007   9.654153  10.452920   9.542975
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482112   0.000000
    28  C    7.548163   7.561397   0.000000
    29  C    7.377694   7.597702   1.393848   0.000000
    30  C    8.591192   8.887164   2.406426   1.393430   0.000000
    31  C    9.770683   9.971469   2.773989   2.411173   1.389669
    32  C    9.917661   9.965949   2.428017   2.810973   2.426045
    33  C    8.868613   8.818646   1.388456   2.409274   2.771589
    34  H    6.796149   6.703408   1.084803   2.153630   3.392498
    35  H    8.728693   9.158796   3.392588   2.153281   1.085059
    36  H   10.703813  10.958234   3.859590   3.389516   2.140353
    37  H    9.193791   9.017648   2.139228   3.388074   3.857279
    38  S    5.944327   6.323945   2.787193   1.782346   2.734328
    39  C   11.331932  11.317585   3.809516   4.315329   3.804991
    40  H   11.938339  12.093171   4.532358   4.819121   4.068703
    41  H   11.869008  11.660983   4.333466   4.808468   4.256897
    42  H   11.438566  11.400021   4.042950   4.824591   4.563587
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394784   0.000000
    33  C    2.393221   1.397009   0.000000
    34  H    3.858739   3.406164   2.145821   0.000000
    35  H    2.146257   3.403647   3.856253   4.293649   0.000000
    36  H    1.085698   2.149279   3.381352   4.944331   2.457979
    37  H    3.380690   2.150682   1.085774   2.457833   4.941845
    38  S    4.036917   4.592152   4.071194   2.945119   2.855818
    39  C    2.521234   1.504381   2.528195   4.673214   4.666623
    40  H    2.712223   2.154594   3.361182   5.461420   4.763600
    41  H    2.987776   2.151096   3.102785   5.174995   5.063599
    42  H    3.402994   2.157024   2.666312   4.724821   5.505094
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283977   0.000000
    38  S    4.874137   4.926233   0.000000
    39  C    2.723357   2.732775   6.096188   0.000000
    40  H    2.536043   3.672124   6.567982   1.093027   0.000000
    41  H    3.058385   3.252124   6.548860   1.095359   1.764028
    42  H    3.738747   2.442997   6.588682   1.092310   1.772834
                   41         42
    41  H    0.000000
    42  H    1.766200   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.616968   -2.087484    2.700497
      2          6           0       -2.958057   -1.724568    2.753013
      3          6           0       -3.588382   -1.233995    1.616344
      4          6           0       -2.903720   -1.086788    0.409664
      5          6           0       -1.552481   -1.424290    0.399048
      6          6           0       -0.905597   -1.937487    1.515334
      7          1           0       -1.118359   -2.485785    3.577321
      8          1           0       -3.515407   -1.833654    3.677082
      9          1           0       -4.636242   -0.957295    1.638327
     10          1           0        0.140953   -2.212216    1.470549
     11         53           0       -0.359553   -1.164157   -1.366244
     12          6           0       -3.658830   -0.612458   -0.837895
     13          8           0       -3.079273   -0.843543   -1.928553
     14          8           0       -4.764990   -0.075651   -0.662079
     15          6           0        1.740581   -0.872269   -0.992396
     16          6           0        2.228281   -0.215338    0.072241
     17          6           0        3.719212   -0.059647    0.106667
     18          6           0        4.312109    1.192729    0.302892
     19          6           0        4.548361   -1.167538   -0.089252
     20          6           0        5.693636    1.334902    0.279531
     21          1           0        3.685080    2.063113    0.464662
     22          6           0        5.932736   -1.026387   -0.105580
     23          1           0        4.100092   -2.145851   -0.223620
     24          6           0        6.510503    0.225186    0.075944
     25          1           0        6.134703    2.316106    0.420321
     26          1           0        6.559662   -1.899222   -0.254556
     27          1           0        7.589443    0.336469    0.064998
     28          6           0        0.303272    2.323279   -0.307847
     29          6           0        0.128791    1.547861    0.837185
     30          6           0       -1.088500    1.591741    1.513886
     31          6           0       -2.116157    2.402270    1.046828
     32          6           0       -1.963916    3.169036   -0.108298
     33          6           0       -0.738455    3.112485   -0.776641
     34          1           0        1.243155    2.292372   -0.848644
     35          1           0       -1.245620    0.974851    2.392585
     36          1           0       -3.062641    2.416178    1.578536
     37          1           0       -0.595016    3.695484   -1.681320
     38         16           0        1.437077    0.543881    1.513326
     39          6           0       -3.082962    4.042946   -0.605470
     40          1           0       -4.053601    3.563622   -0.454414
     41          1           0       -3.099639    4.995357   -0.064687
     42          1           0       -2.970153    4.267141   -1.668556
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2593317           0.1130330           0.1022535
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3362.3821796046 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3362.3454094255 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3362.3400841255 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.04D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.10D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Lowest energy guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999978    0.006110    0.000256   -0.002504 Ang=   0.76 deg.
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.972359   -0.230184    0.002103    0.039110 Ang= -27.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38556675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   3574.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.79D-15 for   1746    541.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for   3574.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.13D-15 for   3573   3480.
 Error on total polarization charges =  0.06493
 SCF Done:  E(RwB97XD) =  -8316.25156362     A.U. after   13 cycles
            NFock= 13  Conv=0.91D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.34
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000025653   -0.000069365    0.000024059
      2        6           0.000024450    0.000033813    0.000010484
      3        6          -0.000012268   -0.000033175   -0.000051375
      4        6          -0.000121863   -0.000310659   -0.000197731
      5        6          -0.000077304   -0.000046466    0.000000006
      6        6           0.000069336   -0.000078262   -0.000114559
      7        1          -0.000004831    0.000021330    0.000006636
      8        1           0.000004133   -0.000006847   -0.000003963
      9        1          -0.000008027    0.000007880   -0.000010698
     10        1           0.000044277    0.000026669   -0.000103287
     11       53           0.000336979   -0.000298667   -0.000003828
     12        6           0.000137352    0.000197131   -0.000033894
     13        8           0.000468717    0.000012765   -0.000034296
     14        8          -0.000320925    0.000027312    0.000130900
     15        6          -0.000846170    0.000075706    0.000150336
     16        6          -0.000327651    0.000451813    0.000304265
     17        6          -0.000100336    0.000084644    0.000070103
     18        6          -0.000003286   -0.000004369    0.000050060
     19        6          -0.000007808    0.000012446   -0.000076725
     20        6           0.000037632   -0.000018093   -0.000016084
     21        1           0.000024387   -0.000032107    0.000001654
     22        6          -0.000004531   -0.000023073   -0.000040293
     23        1           0.000029048   -0.000023958    0.000044080
     24        6          -0.000003402   -0.000002742    0.000008336
     25        1          -0.000008603   -0.000012703   -0.000009019
     26        1          -0.000005571   -0.000001394   -0.000000550
     27        1          -0.000008349   -0.000014189    0.000013387
     28        6           0.000018071   -0.000127067    0.000089236
     29        6           0.000021469   -0.000217989   -0.000387911
     30        6           0.000071217    0.000419568    0.000219364
     31        6           0.000307606   -0.000004232    0.000180606
     32        6           0.000066075    0.000004977   -0.000070257
     33        6          -0.000028970    0.000027701    0.000013148
     34        1           0.000037495   -0.000020505   -0.000026262
     35        1          -0.000060043    0.000005823   -0.000100957
     36        1          -0.000050278   -0.000025850    0.000060753
     37        1          -0.000008637    0.000014237   -0.000003600
     38       16           0.000390099   -0.000075760   -0.000007356
     39        6          -0.000153282    0.000001894   -0.000020480
     40        1           0.000050870    0.000065829   -0.000033775
     41        1           0.000017151    0.000002467   -0.000002739
     42        1           0.000031425   -0.000046534   -0.000027773
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000846170 RMS     0.000149327

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003752314 RMS     0.000417085
 Search for a local minimum.
 Step number  14 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    8    7    9   11   14
                                                     10
 ITU=  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.74971.
 Iteration  1 RMS(Cart)=  0.01775220 RMS(Int)=  0.00002224
 Iteration  2 RMS(Cart)=  0.00005731 RMS(Int)=  0.00000006
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000006
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62732   0.00014   0.00019   0.00000   0.00019   2.62751
    R2        2.62744   0.00009  -0.00009   0.00000  -0.00009   2.62734
    R3        2.04935  -0.00001  -0.00001   0.00000  -0.00001   2.04934
    R4        2.62528   0.00012  -0.00013   0.00000  -0.00013   2.62515
    R5        2.04967   0.00000  -0.00000   0.00000  -0.00000   2.04967
    R6        2.63649  -0.00006   0.00039   0.00000   0.00039   2.63688
    R7        2.04846   0.00001   0.00001   0.00000   0.00001   2.04847
    R8        2.63199  -0.00034  -0.00019   0.00000  -0.00019   2.63180
    R9        2.89787  -0.00011  -0.00011   0.00000  -0.00011   2.89776
   R10        2.62388  -0.00013   0.00031   0.00000   0.00031   2.62419
   R11        4.05609  -0.00027   0.00006   0.00000   0.00006   4.05615
   R12        2.04645   0.00006  -0.00024   0.00000  -0.00024   2.04621
   R13        4.06863  -0.00036  -0.00087   0.00000  -0.00087   4.06776
   R14        2.37446   0.00022   0.00029   0.00000   0.00029   2.37475
   R15        2.34711   0.00034  -0.00009   0.00000  -0.00009   2.34703
   R16        2.53735   0.00042  -0.00093   0.00000  -0.00093   2.53642
   R17        2.83352  -0.00006  -0.00029   0.00000  -0.00029   2.83323
   R18        3.42199  -0.00041  -0.00386   0.00000  -0.00386   3.41813
   R19        2.64459  -0.00002  -0.00019   0.00000  -0.00019   2.64440
   R20        2.64109   0.00005   0.00002   0.00000   0.00002   2.64111
   R21        2.62487   0.00004   0.00008   0.00000   0.00008   2.62495
   R22        2.05007  -0.00004  -0.00000   0.00000  -0.00000   2.05007
   R23        2.62983  -0.00004  -0.00014   0.00000  -0.00014   2.62969
   R24        2.04937  -0.00000  -0.00001   0.00000  -0.00001   2.04936
   R25        2.63221   0.00000  -0.00011   0.00000  -0.00011   2.63210
   R26        2.05026  -0.00002  -0.00007   0.00000  -0.00007   2.05020
   R27        2.62747  -0.00002   0.00007   0.00000   0.00007   2.62754
   R28        2.05022  -0.00000  -0.00004   0.00000  -0.00004   2.05018
   R29        2.04982  -0.00001  -0.00004   0.00000  -0.00004   2.04979
   R30        2.63399  -0.00012  -0.00039   0.00000  -0.00039   2.63360
   R31        2.62380  -0.00004   0.00006   0.00000   0.00006   2.62386
   R32        2.04998   0.00004   0.00004   0.00000   0.00004   2.05002
   R33        2.63320  -0.00010   0.00010   0.00000   0.00010   2.63330
   R34        3.36814  -0.00017   0.00017   0.00000   0.00017   3.36832
   R35        2.62609  -0.00013  -0.00027   0.00000  -0.00027   2.62582
   R36        2.05046  -0.00007  -0.00007   0.00000  -0.00007   2.05040
   R37        2.63576   0.00013   0.00039   0.00000   0.00039   2.63616
   R38        2.05167   0.00008   0.00013   0.00000   0.00013   2.05180
   R39        2.63997  -0.00010  -0.00017   0.00000  -0.00017   2.63979
   R40        2.84287   0.00007   0.00023   0.00000   0.00023   2.84310
   R41        2.05182   0.00001   0.00004   0.00000   0.00004   2.05186
   R42        2.06552  -0.00008  -0.00039   0.00000  -0.00039   2.06513
   R43        2.06993  -0.00000   0.00001   0.00000   0.00001   2.06994
   R44        2.06417   0.00001   0.00004   0.00000   0.00004   2.06421
    A1        2.09158  -0.00002   0.00005   0.00000   0.00005   2.09162
    A2        2.10461   0.00001   0.00001   0.00000   0.00001   2.10462
    A3        2.08699   0.00002  -0.00005   0.00000  -0.00005   2.08694
    A4        2.09315   0.00005   0.00004   0.00000   0.00004   2.09319
    A5        2.09623  -0.00003   0.00002   0.00000   0.00002   2.09625
    A6        2.09374  -0.00002  -0.00006   0.00000  -0.00006   2.09369
    A7        2.12029  -0.00016  -0.00001   0.00000  -0.00001   2.12028
    A8        2.10847   0.00009  -0.00026   0.00000  -0.00026   2.10821
    A9        2.05441   0.00007   0.00026   0.00000   0.00026   2.05467
   A10        2.04555   0.00005  -0.00011   0.00000  -0.00011   2.04544
   A11        2.08820   0.00067   0.00027   0.00000   0.00027   2.08846
   A12        2.14895  -0.00071  -0.00017   0.00000  -0.00017   2.14877
   A13        2.13581   0.00028   0.00017   0.00000   0.00017   2.13598
   A14        2.11309  -0.00061  -0.00099   0.00000  -0.00099   2.11211
   A15        2.03428   0.00033   0.00082   0.00000   0.00082   2.03510
   A16        2.07922  -0.00020  -0.00013   0.00000  -0.00013   2.07908
   A17        2.09709   0.00020   0.00008   0.00000   0.00008   2.09717
   A18        2.10686  -0.00000   0.00006   0.00000   0.00006   2.10691
   A19        1.99957   0.00144  -0.00066   0.00000  -0.00066   1.99891
   A20        2.00661  -0.00054   0.00011   0.00000   0.00011   2.00672
   A21        2.04549   0.00020  -0.00040   0.00000  -0.00040   2.04509
   A22        2.23082   0.00034   0.00030   0.00000   0.00030   2.23112
   A23        2.16314   0.00375   0.00385   0.00000   0.00385   2.16698
   A24        2.01547  -0.00117   0.00005   0.00000   0.00005   2.01553
   A25        2.31506   0.00199  -0.00157   0.00000  -0.00157   2.31349
   A26        1.95265  -0.00082   0.00152   0.00000   0.00152   1.95417
   A27        2.11461   0.00022  -0.00030   0.00000  -0.00030   2.11431
   A28        2.09945  -0.00021  -0.00021   0.00000  -0.00021   2.09924
   A29        2.06884  -0.00001   0.00051   0.00000   0.00051   2.06935
   A30        2.10670  -0.00004  -0.00038   0.00000  -0.00038   2.10631
   A31        2.08751   0.00002   0.00024   0.00000   0.00024   2.08774
   A32        2.08893   0.00002   0.00015   0.00000   0.00015   2.08907
   A33        2.10762   0.00004  -0.00026   0.00000  -0.00026   2.10736
   A34        2.07973   0.00000   0.00028   0.00000   0.00028   2.08001
   A35        2.09582  -0.00005  -0.00002   0.00000  -0.00002   2.09580
   A36        2.09925   0.00003   0.00003   0.00000   0.00003   2.09928
   A37        2.08831  -0.00002  -0.00009   0.00000  -0.00009   2.08822
   A38        2.09562  -0.00001   0.00007   0.00000   0.00007   2.09569
   A39        2.09802  -0.00003  -0.00009   0.00000  -0.00009   2.09794
   A40        2.08845   0.00001   0.00007   0.00000   0.00007   2.08852
   A41        2.09669   0.00002   0.00002   0.00000   0.00002   2.09671
   A42        2.08580   0.00000   0.00019   0.00000   0.00019   2.08598
   A43        2.09794   0.00000  -0.00008   0.00000  -0.00008   2.09786
   A44        2.09944  -0.00001  -0.00011   0.00000  -0.00011   2.09933
   A45        2.09400   0.00006  -0.00016   0.00000  -0.00016   2.09384
   A46        2.09686  -0.00005   0.00019   0.00000   0.00019   2.09706
   A47        2.09200  -0.00001  -0.00003   0.00000  -0.00003   2.09196
   A48        2.08378   0.00001   0.00015   0.00000   0.00015   2.08394
   A49        2.13308  -0.00045  -0.00068   0.00000  -0.00068   2.13240
   A50        2.06548   0.00043   0.00055   0.00000   0.00055   2.06602
   A51        2.09574  -0.00001  -0.00001   0.00000  -0.00001   2.09574
   A52        2.09656   0.00004   0.00014   0.00000   0.00014   2.09670
   A53        2.09058  -0.00003  -0.00013   0.00000  -0.00013   2.09044
   A54        2.11562   0.00002  -0.00001   0.00000  -0.00001   2.11561
   A55        2.08008  -0.00004  -0.00014   0.00000  -0.00014   2.07994
   A56        2.08714   0.00002   0.00015   0.00000   0.00015   2.08728
   A57        2.05975  -0.00004  -0.00021   0.00000  -0.00021   2.05954
   A58        2.10814   0.00016   0.00115   0.00000   0.00115   2.10928
   A59        2.11522  -0.00013  -0.00094   0.00000  -0.00094   2.11428
   A60        2.11721  -0.00004   0.00024   0.00000   0.00024   2.11744
   A61        2.07991   0.00003  -0.00011   0.00000  -0.00011   2.07980
   A62        2.08606   0.00001  -0.00012   0.00000  -0.00012   2.08594
   A63        1.82863  -0.00087  -0.00409   0.00000  -0.00409   1.82454
   A64        1.93922   0.00006   0.00136   0.00000   0.00136   1.94058
   A65        1.93185   0.00000  -0.00018   0.00000  -0.00018   1.93167
   A66        1.94341  -0.00009  -0.00113   0.00000  -0.00113   1.94228
   A67        1.87502   0.00000   0.00036   0.00000   0.00036   1.87537
   A68        1.89254  -0.00001  -0.00012   0.00000  -0.00012   1.89242
   A69        1.87927   0.00004  -0.00029   0.00000  -0.00028   1.87898
    D1        0.01822  -0.00001  -0.00011   0.00000  -0.00011   0.01811
    D2       -3.13458  -0.00001  -0.00010   0.00000  -0.00010  -3.13468
    D3       -3.12526   0.00001   0.00013   0.00000   0.00013  -3.12513
    D4        0.00512   0.00001   0.00014   0.00000   0.00014   0.00526
    D5        0.00022   0.00004   0.00016   0.00000   0.00016   0.00038
    D6        3.13432   0.00007   0.00030   0.00000   0.00030   3.13462
    D7       -3.13951   0.00002  -0.00007   0.00000  -0.00007  -3.13958
    D8       -0.00541   0.00005   0.00007   0.00000   0.00007  -0.00533
    D9       -0.00577  -0.00003  -0.00009   0.00000  -0.00009  -0.00587
   D10        3.12949   0.00001  -0.00005   0.00000  -0.00005   3.12944
   D11       -3.13617  -0.00002  -0.00010   0.00000  -0.00010  -3.13627
   D12       -0.00091   0.00002  -0.00006   0.00000  -0.00006  -0.00097
   D13       -0.02436   0.00004   0.00023   0.00000   0.00023  -0.02414
   D14        3.08458   0.00009  -0.00048   0.00000  -0.00048   3.08410
   D15        3.12337  -0.00001   0.00019   0.00000   0.00019   3.12356
   D16       -0.05087   0.00004  -0.00052   0.00000  -0.00052  -0.05139
   D17        0.04373   0.00001  -0.00016   0.00000  -0.00016   0.04356
   D18       -3.09408  -0.00024  -0.00097   0.00000  -0.00097  -3.09505
   D19       -3.06398  -0.00008   0.00056   0.00000   0.00056  -3.06342
   D20        0.08139  -0.00032  -0.00024   0.00000  -0.00024   0.08115
   D21       -2.82565  -0.00022  -0.00139   0.00000  -0.00139  -2.82704
   D22        0.29352  -0.00010  -0.00099   0.00000  -0.00099   0.29253
   D23        0.28127  -0.00015  -0.00214   0.00000  -0.00214   0.27913
   D24       -2.88275  -0.00003  -0.00174   0.00000  -0.00174  -2.88449
   D25       -0.03224  -0.00004  -0.00003   0.00000  -0.00003  -0.03227
   D26        3.11688  -0.00007  -0.00017   0.00000  -0.00017   3.11671
   D27        3.10573   0.00019   0.00074   0.00000   0.00074   3.10647
   D28       -0.02833   0.00016   0.00060   0.00000   0.00060  -0.02773
   D29        2.68035  -0.00004   0.00237   0.00000   0.00237   2.68272
   D30       -0.45767  -0.00027   0.00161   0.00000   0.00161  -0.45606
   D31       -0.59924  -0.00198  -0.00139   0.00000  -0.00139  -0.60063
   D32       -3.08613  -0.00114  -0.00588   0.00000  -0.00588  -3.09201
   D33        0.05398  -0.00128  -0.00390   0.00000  -0.00390   0.05008
   D34        2.24180  -0.00003   0.00081   0.00000   0.00081   2.24260
   D35       -0.87365  -0.00002   0.00075   0.00000   0.00075  -0.87290
   D36       -0.89862   0.00007  -0.00076   0.00000  -0.00076  -0.89939
   D37        2.26911   0.00009  -0.00082   0.00000  -0.00082   2.26829
   D38       -0.85910  -0.00068  -0.00472   0.00000  -0.00472  -0.86382
   D39        2.28105  -0.00082  -0.00280   0.00000  -0.00280   2.27826
   D40       -3.09611   0.00003   0.00002   0.00000   0.00002  -3.09609
   D41        0.03433   0.00002  -0.00012   0.00000  -0.00012   0.03421
   D42        0.01979   0.00001   0.00007   0.00000   0.00007   0.01986
   D43       -3.13296   0.00000  -0.00008   0.00000  -0.00008  -3.13304
   D44        3.10235  -0.00002  -0.00001   0.00000  -0.00001   3.10234
   D45       -0.04543  -0.00004   0.00000   0.00000   0.00000  -0.04542
   D46       -0.01378  -0.00001  -0.00005   0.00000  -0.00005  -0.01383
   D47        3.12163  -0.00002  -0.00004   0.00000  -0.00004   3.12159
   D48       -0.01383  -0.00000  -0.00004   0.00000  -0.00004  -0.01387
   D49        3.12722  -0.00001  -0.00004   0.00000  -0.00004   3.12718
   D50        3.13893   0.00000   0.00011   0.00000   0.00011   3.13904
   D51       -0.00321  -0.00000   0.00010   0.00000   0.00010  -0.00311
   D52        0.00178   0.00001  -0.00000   0.00000  -0.00000   0.00178
   D53        3.13672  -0.00000  -0.00002   0.00000  -0.00002   3.13671
   D54       -3.13358   0.00002  -0.00001   0.00000  -0.00001  -3.13359
   D55        0.00137   0.00001  -0.00003   0.00000  -0.00003   0.00134
   D56        0.00145   0.00000  -0.00000   0.00000  -0.00000   0.00145
   D57       -3.13395   0.00001  -0.00001   0.00000  -0.00001  -3.13396
   D58       -3.13959   0.00000   0.00000   0.00000   0.00000  -3.13959
   D59        0.00819   0.00001  -0.00001   0.00000  -0.00001   0.00818
   D60        0.00453  -0.00000   0.00002   0.00000   0.00002   0.00455
   D61        3.13993  -0.00001   0.00003   0.00000   0.00003   3.13996
   D62       -3.13039   0.00001   0.00004   0.00000   0.00004  -3.13035
   D63        0.00501   0.00000   0.00005   0.00000   0.00005   0.00506
   D64       -0.01877  -0.00011  -0.00012   0.00000  -0.00012  -0.01890
   D65       -3.11537   0.00009  -0.00057   0.00000  -0.00057  -3.11594
   D66       -3.13301  -0.00007   0.00011   0.00000   0.00011  -3.13290
   D67        0.05358   0.00014  -0.00034   0.00000  -0.00034   0.05324
   D68        0.02101   0.00007   0.00015   0.00000   0.00015   0.02116
   D69       -3.11971   0.00006   0.00017   0.00000   0.00017  -3.11954
   D70        3.13532   0.00002  -0.00008   0.00000  -0.00008   3.13525
   D71       -0.00540   0.00002  -0.00005   0.00000  -0.00005  -0.00545
   D72        0.00062   0.00006   0.00005   0.00000   0.00005   0.00068
   D73        3.11564   0.00005   0.00006   0.00000   0.00006   3.11570
   D74        3.09896  -0.00016   0.00045   0.00000   0.00045   3.09941
   D75       -0.06920  -0.00017   0.00045   0.00000   0.00045  -0.06875
   D76       -0.72719   0.00060   0.00275   0.00000   0.00275  -0.72443
   D77        2.45895   0.00081   0.00232   0.00000   0.00232   2.46127
   D78        0.01592   0.00004  -0.00001   0.00000  -0.00001   0.01592
   D79        3.12880  -0.00002  -0.00025   0.00000  -0.00025   3.12855
   D80       -3.09919   0.00005  -0.00001   0.00000  -0.00001  -3.09920
   D81        0.01369  -0.00001  -0.00026   0.00000  -0.00026   0.01343
   D82       -0.01381  -0.00009   0.00003   0.00000   0.00003  -0.01378
   D83        3.14134  -0.00009   0.00041   0.00000   0.00041  -3.14143
   D84       -3.12657  -0.00003   0.00028   0.00000   0.00028  -3.12629
   D85        0.02858  -0.00003   0.00066   0.00000   0.00066   0.02924
   D86       -0.00469   0.00003  -0.00010   0.00000  -0.00010  -0.00479
   D87        3.13603   0.00004  -0.00012   0.00000  -0.00012   3.13591
   D88        3.12329   0.00004  -0.00047   0.00000  -0.00047   3.12282
   D89       -0.01917   0.00004  -0.00049   0.00000  -0.00049  -0.01966
   D90       -0.65247  -0.00002   0.00656   0.00000   0.00656  -0.64591
   D91        1.42928   0.00003   0.00777   0.00000   0.00777   1.43705
   D92       -2.76409   0.00002   0.00655   0.00000   0.00655  -2.75753
   D93        2.50312  -0.00002   0.00695   0.00000   0.00695   2.51007
   D94       -1.69833   0.00003   0.00816   0.00000   0.00816  -1.69016
   D95        0.39150   0.00002   0.00694   0.00000   0.00694   0.39844
         Item               Value     Threshold  Converged?
 Maximum Force            0.003752     0.000450     NO 
 RMS     Force            0.000417     0.000300     NO 
 Maximum Displacement     0.073726     0.001800     NO 
 RMS     Displacement     0.017752     0.001200     NO 
 Predicted change in Energy=-4.548514D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.182988   -3.094133    2.171136
      2          6           0       -2.545996   -2.907066    2.372317
      3          6           0       -3.301229   -2.234022    1.420249
      4          6           0       -2.722557   -1.727710    0.255832
      5          6           0       -1.349170   -1.899269    0.101026
      6          6           0       -0.576582   -2.587592    1.027149
      7          1           0       -0.586202   -3.631231    2.900130
      8          1           0       -3.022261   -3.294833    3.266324
      9          1           0       -4.366833   -2.090152    1.557564
     10          1           0        0.485716   -2.724688    0.868405
     11         53           0       -0.319092   -1.094829   -1.601605
     12          6           0       -3.607770   -1.058448   -0.802414
     13          8           0       -3.087170   -0.955222   -1.941505
     14          8           0       -4.746184   -0.708122   -0.450517
     15          6           0        1.764464   -0.670143   -1.266988
     16          6           0        2.267148   -0.235193   -0.100941
     17          6           0        3.736608    0.062336   -0.102949
     18          6           0        4.227473    1.287781    0.361309
     19          6           0        4.644813   -0.875677   -0.601570
     20          6           0        5.585479    1.574445    0.305310
     21          1           0        3.538511    2.025220    0.759323
     22          6           0        6.006105   -0.591235   -0.651043
     23          1           0        4.277259   -1.835869   -0.946566
     24          6           0        6.481208    0.635401   -0.200544
     25          1           0        5.946131    2.535124    0.657545
     26          1           0        6.696131   -1.333999   -1.037291
     27          1           0        7.542213    0.857899   -0.237107
     28          6           0        0.110814    2.105469    0.227214
     29          6           0        0.082417    1.070388    1.159974
     30          6           0       -1.085517    0.831662    1.881592
     31          6           0       -2.209194    1.620860    1.668754
     32          6           0       -2.203018    2.648001    0.724853
     33          6           0       -1.025279    2.873065    0.008151
     34          1           0        1.011020    2.296916   -0.347081
     35          1           0       -1.128456    0.013826    2.593333
     36          1           0       -3.115186    1.414137    2.230296
     37          1           0       -0.994798    3.662806   -0.736387
     38         16           0        1.516548    0.073442    1.515567
     39          6           0       -3.424293    3.497703    0.501195
     40          1           0       -4.338488    2.904530    0.582748
     41          1           0       -3.482610    4.295629    1.249353
     42          1           0       -3.404827    3.968348   -0.484351
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390416   0.000000
     3  C    2.406360   1.389172   0.000000
     4  C    2.811721   2.429313   1.395378   0.000000
     5  C    2.395971   2.758045   2.379694   1.392691   0.000000
     6  C    1.390331   2.406269   2.775471   2.437116   1.388663
     7  H    1.084463   2.154946   3.393171   3.896115   3.378875
     8  H    2.150032   1.084638   2.147355   3.407162   3.842648
     9  H    3.394307   2.155602   1.084005   2.128266   3.356223
    10  H    2.148993   3.389143   3.858269   3.415000   2.153368
    11  I    4.356273   4.902587   4.395737   3.102782   2.146424
    12  C    4.343453   3.824090   2.533016   1.533427   2.573802
    13  O    5.011454   4.765671   3.603129   2.357535   2.843203
    14  O    5.026179   4.200544   2.813544   2.373511   3.641803
    15  C    5.136527   6.068644   5.943753   4.854975   3.616204
    16  C    5.023874   6.035086   6.108695   5.220349   3.985937
    17  C    6.271937   7.376680   7.558078   6.712213   5.454782
    18  C    7.193730   8.217103   8.378890   7.576756   6.428373
    19  C    6.824421   8.042281   8.310983   7.465871   6.121210
    20  C    8.431434   9.511958   9.732476   8.940365   7.758722
    21  H    7.105882   7.996901   8.084554   7.317032   6.302729
    22  C    8.118637   9.361743   9.675509   8.848929   7.508438
    23  H    6.412300   7.662849   7.949453   7.103159   5.723475
    24  C    8.847271  10.032901  10.322627   9.513247   8.235916
    25  H    9.208900  10.231036  10.432647   9.668468   8.555406
    26  H    8.687497   9.975815  10.334251   9.515191   8.145070
    27  H    9.876605  11.079531  11.396799  10.596880   9.315202
    28  C    5.699879   6.065114   5.647703   4.766767   4.264434
    29  C    4.468438   4.919194   4.736657   4.063828   3.462610
    30  C    3.937665   4.043748   3.810595   3.445777   3.270766
    31  C    4.851458   4.594622   4.014275   3.670533   3.948255
    32  C    6.008686   5.804356   5.052107   4.431337   4.668605
    33  C    6.349081   6.427424   5.766828   4.910115   4.784214
    34  H    6.341807   6.865051   6.499873   5.522746   4.835211
    35  H    3.136978   3.254209   3.339144   3.322351   3.149641
    36  H    4.905241   4.360842   3.741637   3.731469   4.316394
    37  H    7.358351   7.431923   6.689041   5.746939   5.635913
    38  S    4.213170   5.110940   5.342700   4.775048   3.755643
    39  C    7.159920   6.730050   5.806244   5.278027   5.795996
    40  H    6.961618   6.339578   5.308675   4.916885   5.678430
    41  H    7.794006   7.349633   6.534404   6.151859   6.651840
    42  H    7.865547   7.494630   6.489039   5.784328   6.244784
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144139   0.000000
     8  H    3.390492   2.486291   0.000000
     9  H    3.859377   4.297741   2.485758   0.000000
    10  H    1.082808   2.469562   4.287304   4.942147   0.000000
    11  I    3.033973   5.174003   5.986975   5.230223   3.066775
    12  C    3.856641   5.427515   4.679622   2.685160   4.724894
    13  O    4.216704   6.071021   5.709594   3.894751   4.877717
    14  O    4.806400   6.089076   4.845398   2.467043   5.760110
    15  C    3.797391   5.626593   7.095960   6.898357   3.227423
    16  C    3.859167   5.355475   6.976941   7.085282   3.211030
    17  C    5.186797   6.430212   8.264678   8.547297   4.390824
    18  C    6.208125   7.335787   9.055281   9.311475   5.509791
    19  C    5.731173   6.871572   8.921711   9.345939   4.783070
    20  C    7.470917   8.480673  10.323306  10.679229   6.693818
    21  H    6.187388   7.320639   8.810888   8.948070   5.647396
    22  C    7.080505   8.081518  10.206204  10.710862   6.110241
    23  H    5.293431   6.455513   8.553362   9.003091   4.296500
    24  C    7.855401   8.818539  10.852734  11.322526   6.955485
    25  H    8.302085   9.258753  11.010276  11.338450   7.584604
    26  H    7.663274   8.591446  10.808011  11.388337   6.643414
    27  H    8.909803   9.801310  11.879702  12.399082   7.990697
    28  C    4.810118   6.367106   6.943746   6.278725   4.886930
    29  C    3.719239   5.057708   5.755943   5.472012   3.827566
    30  C    3.560954   4.604797   4.764076   4.405568   4.017829
    31  C    4.559402   5.633369   5.232336   4.294110   5.175605
    32  C    5.490730   6.839201   6.515175   5.274997   6.009632
    33  C    5.573012   7.131774   7.255797   6.180630   5.861568
    34  H    5.316711   6.945389   7.784068   7.196899   5.193251
    35  H    3.086239   3.697919   3.871258   3.998328   3.616681
    36  H    4.889367   5.683324   4.822487   3.781432   5.652531
    37  H    6.507875   8.160526   8.278951   7.051904   6.750359
    38  S    3.420650   4.479193   5.917027   6.268738   3.051387
    39  C    6.739206   8.039362   7.344801   5.764409   7.358068
    40  H    6.671794   7.884547   6.882306   5.089000   7.419073
    41  H    7.474832   8.599381   7.867350   6.454071   8.073263
    42  H    7.298216   8.783676   8.183381   6.465315   7.858945
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.384588   0.000000
    13  O    2.792361   1.256666   0.000000
    14  O    4.590609   1.241992   2.244199   0.000000
    15  C    2.152564   5.406248   4.906587   6.561753   0.000000
    16  C    3.111206   5.973648   5.707437   7.037946   1.342214
    17  C    4.475903   7.462259   7.140004   8.524798   2.404343
    18  C    5.495554   8.261361   7.989870   9.228717   3.542772
    19  C    5.068377   8.257050   7.847631   9.393706   2.963348
    20  C    6.754650   9.626786   9.309255  10.607763   4.702175
    21  H    5.494524   7.938348   7.750946   8.807443   3.810271
    22  C    6.416019   9.626412   9.191596  10.754794   4.286856
    23  H    4.701559   7.924572   7.483332   9.107161   2.788498
    24  C    7.155470  10.247871   9.854689  11.310255   5.008934
    25  H    7.585073  10.311269  10.026869  11.228180   5.609269
    26  H    7.041946  10.310261   9.832297  11.474432   4.981446
    27  H    8.214324  11.327581  10.916783  12.389619   6.064482
    28  C    3.710970   4.989827   4.929327   5.653852   3.559665
    29  C    3.532094   4.690457   4.875299   5.391861   3.427663
    30  C    4.053571   4.139827   4.670721   4.605448   4.504594
    31  C    4.652172   3.904021   4.521173   4.043734   5.445846
    32  C    4.792740   4.247780   4.568851   4.371813   5.542420
    33  C    4.339838   4.773162   4.765326   5.184632   4.686467
    34  H    3.853176   5.727044   5.469347   6.495103   3.196459
    35  H    4.413807   4.339109   5.033922   4.782696   4.872256
    36  H    5.366238   3.943810   4.797766   3.788257   6.355014
    37  H    4.882649   5.396501   5.211190   5.767116   5.164253
    38  S    3.801472   5.736972   5.848394   6.610456   2.890847
    39  C    5.929198   4.742528   5.090085   4.510223   6.886262
    40  H    6.076332   4.261199   4.778633   3.779565   7.310666
    41  H    6.869705   5.735116   6.157059   5.433571   7.650010
    42  H    6.033720   5.040936   5.144487   4.865158   6.989256
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499281   0.000000
    18  C    2.525075   1.399357   0.000000
    19  C    2.512795   1.397615   2.404550   0.000000
    20  C    3.801467   2.423111   1.389061   2.776757   0.000000
    21  H    2.732378   2.153061   1.084851   3.389858   2.144622
    22  C    3.795943   2.424496   2.778325   1.391572   2.404517
    23  H    2.705142   2.146433   3.386769   1.084475   3.861201
    24  C    4.304203   2.805487   2.412592   2.411748   1.392847
    25  H    4.667427   3.402208   2.144156   3.861653   1.084917
    26  H    4.658328   3.403163   3.863170   2.146583   3.390452
    27  H    5.388850   3.890186   3.395644   3.396034   2.153244
    28  C    3.199399   4.174899   4.199223   5.489194   5.500913
    29  C    2.840334   3.995530   4.226892   5.263617   5.591799
    30  C    4.038437   5.270973   5.545013   6.474394   6.894823
    31  C    5.158913   6.396913   6.576552   7.639665   7.913158
    32  C    5.383040   6.530703   6.582824   7.814633   7.873323
    33  C    4.529155   5.530652   5.498113   6.824571   6.743652
    34  H    2.837255   3.532956   3.444668   4.830586   4.676885
    35  H    4.341802   5.562476   5.940612   6.658022   7.262748
    36  H    6.092985   7.363320   7.577844   8.572065   8.912511
    37  H    5.122350   5.979200   5.841044   7.240249   6.981864
    38  S    1.808799   2.747433   3.186856   3.894758   4.502659
    39  C    6.832977   7.965252   7.965730   9.244080   9.214841
    40  H    7.345728   8.588098   8.720012   9.817957  10.016548
    41  H    7.443880   8.477417   8.323530   9.809349   9.514531
    42  H    7.070224   8.148773   8.133425   9.395479   9.337020
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863158   0.000000
    23  H    4.285302   2.150665   0.000000
    24  C    3.392994   1.390434   3.394277   0.000000
    25  H    2.463126   3.389708   4.946098   2.152109   0.000000
    26  H    4.948003   1.084906   2.472053   2.150551   4.290115
    27  H    4.287790   2.151966   4.291811   1.084700   2.482130
    28  C    3.469681   6.542018   5.854157   6.551793   5.866916
    29  C    3.607882   6.413335   5.520918   6.556276   6.064736
    30  C    4.905681   7.663549   6.623712   7.850423   7.337857
    31  C    5.833240   8.818502   7.801470   8.943629   8.268479
    32  C    5.775309   8.931710   8.055601   8.962293   8.150208
    33  C    4.702263   7.866148   7.155589   7.835690   7.009741
    34  H    2.772392   5.777948   5.301661   5.718834   5.041957
    35  H    5.402766   7.860919   6.721161   8.130135   7.755901
    36  H    6.841701   9.773515   8.677743   9.930065   9.264859
    37  H    5.046754   8.192484   7.620641   8.083500   7.168765
    38  S    2.910272   5.029127   4.162822   5.282867   5.139775
    39  C    7.121480  10.343088   9.479288  10.334610   9.421032
    40  H    7.927893  10.988777   9.951948  11.082794  10.291523
    41  H    7.395338  10.841064  10.130789  10.713410   9.609930
    42  H    7.316586  10.458644   9.639348  10.436608   9.528823
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482048   0.000000
    28  C    7.536266   7.549683   0.000000
    29  C    7.372263   7.592467   1.393643   0.000000
    30  C    8.588598   8.884104   2.406399   1.393482   0.000000
    31  C    9.765177   9.965157   2.774045   2.411090   1.389526
    32  C    9.907387   9.954866   2.428128   2.810944   2.426096
    33  C    8.855084   8.804713   1.388489   2.409010   2.771414
    34  H    6.780886   6.688747   1.084822   2.153576   3.392554
    35  H    8.730534   9.159932   3.392533   2.153382   1.085023
    36  H   10.700061  10.953430   3.859709   3.389457   2.140193
    37  H    9.176545   8.999852   2.139206   3.387803   3.857125
    38  S    5.943572   6.324230   2.786588   1.782437   2.734888
    39  C   11.319685  11.303889   3.809247   4.315421   3.805672
    40  H   11.931156  12.083539   4.534446   4.820961   4.070086
    41  H   11.854460  11.643637   4.330620   4.808283   4.259677
    42  H   11.421470  11.383045   4.041829   4.823158   4.562421
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394993   0.000000
    33  C    2.393173   1.396919   0.000000
    34  H    3.858811   3.406221   2.145845   0.000000
    35  H    2.146020   3.403642   3.856042   4.293704   0.000000
    36  H    1.085765   2.149612   3.381436   4.944467   2.457593
    37  H    3.380681   2.150545   1.085798   2.457747   4.941655
    38  S    4.037217   4.592249   4.070759   2.944292   2.856778
    39  C    2.522340   1.504503   2.527555   4.672629   4.667474
    40  H    2.713137   2.155513   3.362812   5.463609   4.764760
    41  H    2.991968   2.151078   3.098830   5.170703   5.067757
    42  H    3.402367   2.156348   2.665418   4.723583   5.503840
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.284129   0.000000
    38  S    4.874552   4.925616   0.000000
    39  C    2.725176   2.731541   6.096427   0.000000
    40  H    2.536170   3.673604   6.570134   1.092821   0.000000
    41  H    3.065982   3.245433   6.548994   1.095366   1.764099
    42  H    3.738609   2.442360   6.587102   1.092331   1.772606
                   41         42
    41  H    0.000000
    42  H    1.766039   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.621112   -2.126902    2.680796
      2          6           0       -2.963153   -1.767946    2.738552
      3          6           0       -3.594980   -1.263528    1.608882
      4          6           0       -2.910911   -1.098155    0.403983
      5          6           0       -1.559007   -1.432381    0.388535
      6          6           0       -0.910427   -1.959259    1.497646
      7          1           0       -1.121340   -2.535974    3.551971
      8          1           0       -3.520005   -1.890899    3.661178
      9          1           0       -4.643530   -0.989813    1.635165
     10          1           0        0.136576   -2.231048    1.448782
     11         53           0       -0.369084   -1.146236   -1.374797
     12          6           0       -3.667293   -0.609405   -0.837148
     13          8           0       -3.086345   -0.822833   -1.930838
     14          8           0       -4.775378   -0.079211   -0.653878
     15          6           0        1.730788   -0.858565   -0.998877
     16          6           0        2.223712   -0.216491    0.071779
     17          6           0        3.715477   -0.070522    0.106050
     18          6           0        4.316007    1.175861    0.316031
     19          6           0        4.537209   -1.181403   -0.103774
     20          6           0        5.698417    1.309577    0.292451
     21          1           0        3.694570    2.048180    0.488590
     22          6           0        5.922336   -1.048646   -0.120281
     23          1           0        4.082736   -2.155307   -0.248863
     24          6           0        6.507984    0.197229    0.074955
     25          1           0        6.145755    2.286292    0.443982
     26          1           0        6.543699   -1.923504   -0.280132
     27          1           0        7.587561    0.301938    0.063849
     28          6           0        0.324769    2.333275   -0.287198
     29          6           0        0.139668    1.549412    0.850139
     30          6           0       -1.079563    1.597584    1.523152
     31          6           0       -2.098656    2.420768    1.059902
     32          6           0       -1.935974    3.196512   -0.088037
     33          6           0       -0.708737    3.135305   -0.752510
     34          1           0        1.266170    2.299174   -0.825195
     35          1           0       -1.245001    0.974381    2.395805
     36          1           0       -3.046889    2.437692    1.588535
     37          1           0       -0.557237    3.724929   -1.651591
     38         16           0        1.437566    0.528159    1.520649
     39          6           0       -3.044820    4.085180   -0.582263
     40          1           0       -4.021447    3.617847   -0.433748
     41          1           0       -3.049670    5.036183   -0.038758
     42          1           0       -2.928166    4.311246   -1.644559
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2578367           0.1131140           0.1021045
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3359.9954358235 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3359.9588648277 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3359.9535368913 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.04D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.13D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Lowest energy guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999999    0.001489    0.000066   -0.000633 Ang=   0.19 deg.
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999988   -0.004621   -0.000190    0.001871 Ang=  -0.57 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38621232.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2202.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.39D-15 for   2392   2276.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2202.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.05D-15 for   2532   1648.
 Error on total polarization charges =  0.06491
 SCF Done:  E(RwB97XD) =  -8316.25158653     A.U. after    8 cycles
            NFock=  8  Conv=0.71D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.34
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000065784   -0.000059836    0.000037025
      2        6           0.000077458    0.000032340    0.000008739
      3        6          -0.000026804    0.000064499   -0.000075406
      4        6          -0.000119481   -0.000282738   -0.000005514
      5        6          -0.000023499    0.000112273    0.000059386
      6        6          -0.000031304    0.000117221   -0.000233824
      7        1          -0.000010314    0.000016214    0.000013241
      8        1           0.000010943   -0.000014713   -0.000002861
      9        1          -0.000008419    0.000005274   -0.000037384
     10        1           0.000140535    0.000030974   -0.000141622
     11       53           0.000579567   -0.000127479    0.000306804
     12        6           0.000190280    0.000231422   -0.000067065
     13        8           0.000275088   -0.000026918    0.000115620
     14        8          -0.000284449    0.000115972    0.000119706
     15        6          -0.000734243   -0.000216653   -0.000636986
     16        6          -0.000011978    0.000042764    0.000316896
     17        6          -0.000209867    0.000191104   -0.000004279
     18        6           0.000149035   -0.000044006    0.000025249
     19        6           0.000014796    0.000071559   -0.000063171
     20        6          -0.000028222    0.000018121    0.000019169
     21        1           0.000022950   -0.000037330    0.000012529
     22        6           0.000031006    0.000022718   -0.000013149
     23        1          -0.000005725   -0.000007259    0.000050104
     24        6           0.000035941   -0.000036205   -0.000011984
     25        1           0.000019912    0.000009506   -0.000007303
     26        1           0.000006479   -0.000008259   -0.000012025
     27        1           0.000009269   -0.000010896    0.000012303
     28        6          -0.000086635   -0.000008266    0.000017647
     29        6          -0.000020394   -0.000341246   -0.000140188
     30        6           0.000186734    0.000192594    0.000090916
     31        6          -0.000003249    0.000059245   -0.000037618
     32        6          -0.000048575   -0.000100798   -0.000003264
     33        6           0.000063536    0.000040958   -0.000029099
     34        1           0.000006912   -0.000015998   -0.000007628
     35        1          -0.000041616   -0.000067656   -0.000065035
     36        1          -0.000039844   -0.000000584    0.000043415
     37        1          -0.000000765    0.000014754    0.000010422
     38       16          -0.000024381    0.000043125    0.000387254
     39        6           0.000034892    0.000074392   -0.000060611
     40        1          -0.000004672   -0.000067526    0.000019791
     41        1          -0.000005856   -0.000012358    0.000008329
     42        1          -0.000019256   -0.000020308   -0.000018528
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000734243 RMS     0.000144821

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001253163 RMS     0.000195078
 Search for a local minimum.
 Step number  15 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    7    9   11   10
                                                     14   15
 ITU=  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---   -0.00004   0.00356   0.00619   0.00849   0.01618
     Eigenvalues ---    0.01665   0.01707   0.01741   0.01759   0.01800
     Eigenvalues ---    0.01822   0.01847   0.01860   0.02074   0.02120
     Eigenvalues ---    0.02289   0.02309   0.02354   0.02420   0.02486
     Eigenvalues ---    0.02549   0.02576   0.02603   0.02702   0.02714
     Eigenvalues ---    0.02780   0.02865   0.02880   0.02911   0.02935
     Eigenvalues ---    0.02956   0.03499   0.04603   0.05569   0.05655
     Eigenvalues ---    0.06102   0.08375   0.10535   0.10696   0.11088
     Eigenvalues ---    0.11141   0.11171   0.11374   0.11584   0.11761
     Eigenvalues ---    0.12061   0.12193   0.12220   0.12231   0.12387
     Eigenvalues ---    0.12488   0.12604   0.12631   0.13208   0.13481
     Eigenvalues ---    0.14312   0.14518   0.17107   0.18031   0.18297
     Eigenvalues ---    0.18741   0.18788   0.19035   0.19273   0.19323
     Eigenvalues ---    0.19483   0.19538   0.19925   0.20094   0.20434
     Eigenvalues ---    0.20999   0.21692   0.24120   0.25180   0.25904
     Eigenvalues ---    0.27831   0.28279   0.28756   0.29433   0.32029
     Eigenvalues ---    0.32864   0.33531   0.33854   0.34214   0.34668
     Eigenvalues ---    0.35824   0.36032   0.36095   0.36105   0.36151
     Eigenvalues ---    0.36162   0.36250   0.36268   0.36287   0.36330
     Eigenvalues ---    0.36450   0.36571   0.36827   0.39800   0.42109
     Eigenvalues ---    0.42288   0.42460   0.42540   0.42609   0.44388
     Eigenvalues ---    0.47296   0.47373   0.47747   0.47789   0.48022
     Eigenvalues ---    0.48218   0.51594   0.51612   0.51694   0.54791
     Eigenvalues ---    0.56087   0.72708   0.79520   1.16951   3.26882
 Eigenvalue     1 is  -4.48D-05 should be greater than     0.000000 Eigenvector:
                          D94       D93       D95       D91       D90
   1                   -0.42284  -0.41748  -0.40874  -0.40523  -0.39988
                          D92       D85       D89       D88       D83
   1                   -0.39113  -0.02179   0.02144   0.02009  -0.02005
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.59168243D-04 EMin=-1.00000000D-04
 Quartic linear search produced a step of -0.10179.
 Iteration  1 RMS(Cart)=  0.06661656 RMS(Int)=  0.04758694
 Iteration  2 RMS(Cart)=  0.04736166 RMS(Int)=  0.01397427
 Iteration  3 RMS(Cart)=  0.01884112 RMS(Int)=  0.00072835
 Iteration  4 RMS(Cart)=  0.00076867 RMS(Int)=  0.00001350
 Iteration  5 RMS(Cart)=  0.00000108 RMS(Int)=  0.00001347
 Iteration  6 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001347
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62751   0.00007  -0.00002  -0.00008  -0.00009   2.62741
    R2        2.62734   0.00010   0.00001   0.00034   0.00035   2.62770
    R3        2.04934  -0.00000   0.00000   0.00001   0.00001   2.04935
    R4        2.62515   0.00012   0.00001   0.00048   0.00049   2.62565
    R5        2.04967   0.00000   0.00000   0.00002   0.00002   2.04968
    R6        2.63688  -0.00013  -0.00004  -0.00054  -0.00058   2.63631
    R7        2.04847   0.00000  -0.00000   0.00003   0.00003   2.04850
    R8        2.63180  -0.00017   0.00002   0.00029   0.00030   2.63211
    R9        2.89776  -0.00009   0.00001   0.00009   0.00010   2.89786
   R10        2.62419  -0.00030  -0.00003  -0.00061  -0.00064   2.62355
   R11        4.05615  -0.00031  -0.00001   0.00095   0.00094   4.05710
   R12        2.04621   0.00016   0.00002   0.00043   0.00046   2.04667
   R13        4.06776  -0.00077   0.00009  -0.01529  -0.01520   4.05255
   R14        2.37475   0.00000  -0.00003   0.00002  -0.00001   2.37474
   R15        2.34703   0.00033   0.00001   0.00049   0.00050   2.34753
   R16        2.53642   0.00042   0.00009   0.00064   0.00074   2.53715
   R17        2.83323   0.00008   0.00003  -0.00017  -0.00014   2.83309
   R18        3.41813   0.00012   0.00039  -0.00096  -0.00057   3.41756
   R19        2.64440   0.00005   0.00002   0.00019   0.00021   2.64461
   R20        2.64111   0.00002  -0.00000   0.00044   0.00044   2.64154
   R21        2.62495   0.00004  -0.00001   0.00014   0.00013   2.62508
   R22        2.05007  -0.00003   0.00000  -0.00012  -0.00012   2.04995
   R23        2.62969   0.00003   0.00001  -0.00009  -0.00007   2.62962
   R24        2.04936  -0.00001   0.00000  -0.00006  -0.00006   2.04930
   R25        2.63210   0.00002   0.00001  -0.00009  -0.00008   2.63202
   R26        2.05020   0.00001   0.00001   0.00004   0.00004   2.05024
   R27        2.62754  -0.00004  -0.00001   0.00002   0.00001   2.62755
   R28        2.05018   0.00001   0.00000   0.00004   0.00004   2.05022
   R29        2.04979   0.00001   0.00000   0.00001   0.00001   2.04980
   R30        2.63360   0.00002   0.00004   0.00333   0.00337   2.63697
   R31        2.62386  -0.00002  -0.00001  -0.00334  -0.00335   2.62052
   R32        2.05002   0.00001  -0.00000   0.00003   0.00002   2.05004
   R33        2.63330  -0.00009  -0.00001  -0.00343  -0.00344   2.62986
   R34        3.36832  -0.00011  -0.00002  -0.00045  -0.00047   3.36785
   R35        2.62582   0.00005   0.00003   0.00362   0.00364   2.62947
   R36        2.05040   0.00001   0.00001   0.00003   0.00004   2.05043
   R37        2.63616  -0.00003  -0.00004  -0.00362  -0.00365   2.63250
   R38        2.05180   0.00006  -0.00001  -0.00025  -0.00026   2.05154
   R39        2.63979   0.00002   0.00002   0.00334   0.00336   2.64316
   R40        2.84310  -0.00001  -0.00002  -0.00054  -0.00056   2.84254
   R41        2.05186   0.00001  -0.00000   0.00030   0.00030   2.05216
   R42        2.06513   0.00004   0.00004  -0.00256  -0.00252   2.06261
   R43        2.06994  -0.00001  -0.00000   0.00190   0.00189   2.07184
   R44        2.06421   0.00001  -0.00000   0.00097   0.00097   2.06518
    A1        2.09162  -0.00003  -0.00000  -0.00030  -0.00031   2.09132
    A2        2.10462  -0.00000  -0.00000  -0.00018  -0.00018   2.10444
    A3        2.08694   0.00003   0.00001   0.00048   0.00048   2.08743
    A4        2.09319   0.00004  -0.00000   0.00053   0.00053   2.09372
    A5        2.09625  -0.00004  -0.00000  -0.00037  -0.00037   2.09588
    A6        2.09369  -0.00000   0.00001  -0.00016  -0.00015   2.09353
    A7        2.12028  -0.00014   0.00000  -0.00034  -0.00033   2.11995
    A8        2.10821   0.00010   0.00003   0.00008   0.00010   2.10831
    A9        2.05467   0.00004  -0.00003   0.00026   0.00023   2.05491
   A10        2.04544   0.00003   0.00001  -0.00034  -0.00033   2.04511
   A11        2.08846   0.00043  -0.00003   0.00161   0.00158   2.09004
   A12        2.14877  -0.00045   0.00002  -0.00117  -0.00115   2.14762
   A13        2.13598   0.00024  -0.00002   0.00083   0.00081   2.13679
   A14        2.11211  -0.00010   0.00010   0.00098   0.00108   2.11318
   A15        2.03510  -0.00015  -0.00008  -0.00181  -0.00189   2.03320
   A16        2.07908  -0.00014   0.00001  -0.00043  -0.00042   2.07867
   A17        2.09717   0.00020  -0.00001   0.00133   0.00133   2.09849
   A18        2.10691  -0.00006  -0.00001  -0.00091  -0.00091   2.10600
   A19        1.99891  -0.00015   0.00007   0.01227   0.01233   2.01124
   A20        2.00672  -0.00043  -0.00001  -0.00158  -0.00160   2.00513
   A21        2.04509   0.00019   0.00004   0.00081   0.00085   2.04594
   A22        2.23112   0.00024  -0.00003   0.00072   0.00069   2.23182
   A23        2.16698  -0.00111  -0.00039   0.00877   0.00838   2.17536
   A24        2.01553   0.00012  -0.00001   0.00141   0.00141   2.01693
   A25        2.31349  -0.00049   0.00016  -0.00518  -0.00502   2.30846
   A26        1.95417   0.00037  -0.00015   0.00377   0.00362   1.95779
   A27        2.11431   0.00029   0.00003   0.00161   0.00164   2.11595
   A28        2.09924  -0.00016   0.00002  -0.00054  -0.00052   2.09872
   A29        2.06935  -0.00013  -0.00005  -0.00105  -0.00110   2.06826
   A30        2.10631   0.00006   0.00004   0.00050   0.00054   2.10685
   A31        2.08774  -0.00003  -0.00002   0.00000  -0.00002   2.08772
   A32        2.08907  -0.00003  -0.00002  -0.00051  -0.00052   2.08855
   A33        2.10736   0.00009   0.00003   0.00066   0.00069   2.10804
   A34        2.08001  -0.00006  -0.00003  -0.00033  -0.00036   2.07965
   A35        2.09580  -0.00003   0.00000  -0.00033  -0.00033   2.09547
   A36        2.09928   0.00001  -0.00000   0.00018   0.00018   2.09946
   A37        2.08822   0.00001   0.00001  -0.00012  -0.00011   2.08811
   A38        2.09569  -0.00002  -0.00001  -0.00007  -0.00007   2.09561
   A39        2.09794  -0.00000   0.00001   0.00004   0.00005   2.09799
   A40        2.08852  -0.00000  -0.00001  -0.00006  -0.00007   2.08845
   A41        2.09671   0.00000  -0.00000   0.00001   0.00001   2.09672
   A42        2.08598  -0.00003  -0.00002  -0.00036  -0.00037   2.08561
   A43        2.09786   0.00002   0.00001   0.00019   0.00020   2.09806
   A44        2.09933   0.00001   0.00001   0.00016   0.00017   2.09950
   A45        2.09384   0.00006   0.00002   0.00033   0.00034   2.09418
   A46        2.09706  -0.00004  -0.00002  -0.00068  -0.00070   2.09636
   A47        2.09196  -0.00002   0.00000   0.00026   0.00026   2.09223
   A48        2.08394  -0.00004  -0.00002  -0.00057  -0.00059   2.08335
   A49        2.13240  -0.00004   0.00007   0.00067   0.00074   2.13314
   A50        2.06602   0.00008  -0.00006  -0.00001  -0.00007   2.06595
   A51        2.09574   0.00002   0.00000   0.00033   0.00033   2.09607
   A52        2.09670  -0.00000  -0.00001   0.00097   0.00095   2.09765
   A53        2.09044  -0.00003   0.00001  -0.00141  -0.00140   2.08905
   A54        2.11561   0.00000   0.00000   0.00009   0.00011   2.11571
   A55        2.07994  -0.00000   0.00001  -0.00094  -0.00094   2.07900
   A56        2.08728   0.00000  -0.00001   0.00075   0.00073   2.08801
   A57        2.05954  -0.00000   0.00002  -0.00025  -0.00026   2.05928
   A58        2.10928  -0.00002  -0.00012   0.00843   0.00826   2.11754
   A59        2.11428   0.00002   0.00010  -0.00840  -0.00836   2.10591
   A60        2.11744  -0.00004  -0.00002   0.00006   0.00005   2.11750
   A61        2.07980   0.00003   0.00001   0.00033   0.00033   2.08013
   A62        2.08594   0.00001   0.00001  -0.00039  -0.00039   2.08555
   A63        1.82454  -0.00125   0.00042  -0.00270  -0.00228   1.82225
   A64        1.94058  -0.00010  -0.00014   0.00478   0.00464   1.94522
   A65        1.93167   0.00002   0.00002  -0.00443  -0.00443   1.92724
   A66        1.94228   0.00002   0.00011  -0.00009   0.00000   1.94229
   A67        1.87537   0.00002  -0.00004   0.00434   0.00430   1.87967
   A68        1.89242   0.00001   0.00001   0.00475   0.00474   1.89716
   A69        1.87898   0.00002   0.00003  -0.00947  -0.00947   1.86952
    D1        0.01811  -0.00002   0.00001   0.00019   0.00020   0.01832
    D2       -3.13468   0.00001   0.00001   0.00049   0.00050  -3.13418
    D3       -3.12513  -0.00002  -0.00001  -0.00035  -0.00036  -3.12549
    D4        0.00526  -0.00000  -0.00001  -0.00005  -0.00006   0.00520
    D5        0.00038  -0.00001  -0.00002  -0.00045  -0.00047  -0.00009
    D6        3.13462   0.00002  -0.00003  -0.00104  -0.00107   3.13355
    D7       -3.13958  -0.00001   0.00001   0.00008   0.00009  -3.13949
    D8       -0.00533   0.00003  -0.00001  -0.00050  -0.00051  -0.00585
    D9       -0.00587   0.00001   0.00001   0.00094   0.00095  -0.00492
   D10        3.12944   0.00006   0.00001   0.00113   0.00114   3.13058
   D11       -3.13627  -0.00002   0.00001   0.00064   0.00065  -3.13562
   D12       -0.00097   0.00003   0.00001   0.00084   0.00084  -0.00013
   D13       -0.02414   0.00004  -0.00002  -0.00172  -0.00174  -0.02588
   D14        3.08410   0.00017   0.00005   0.00155   0.00160   3.08570
   D15        3.12356  -0.00001  -0.00002  -0.00191  -0.00192   3.12163
   D16       -0.05139   0.00012   0.00005   0.00136   0.00142  -0.04998
   D17        0.04356  -0.00006   0.00002   0.00148   0.00150   0.04506
   D18       -3.09505  -0.00005   0.00010   0.00200   0.00210  -3.09296
   D19       -3.06342  -0.00022  -0.00006  -0.00196  -0.00202  -3.06544
   D20        0.08115  -0.00021   0.00002  -0.00145  -0.00142   0.07973
   D21       -2.82704  -0.00019   0.00014   0.01732   0.01747  -2.80958
   D22        0.29253  -0.00005   0.00010   0.01519   0.01529   0.30782
   D23        0.27913  -0.00003   0.00022   0.02081   0.02103   0.30016
   D24       -2.88449   0.00011   0.00018   0.01868   0.01885  -2.86563
   D25       -0.03227   0.00005   0.00000  -0.00041  -0.00041  -0.03268
   D26        3.11671   0.00002   0.00002   0.00016   0.00018   3.11689
   D27        3.10647   0.00005  -0.00008  -0.00090  -0.00098   3.10550
   D28       -0.02773   0.00001  -0.00006  -0.00033  -0.00039  -0.02812
   D29        2.68272  -0.00058  -0.00024  -0.03338  -0.03362   2.64910
   D30       -0.45606  -0.00057  -0.00016  -0.03290  -0.03306  -0.48913
   D31       -0.60063   0.00011   0.00014   0.03451   0.03465  -0.56597
   D32       -3.09201   0.00060   0.00060   0.00303   0.00363  -3.08838
   D33        0.05008   0.00042   0.00040   0.00257   0.00297   0.05305
   D34        2.24260  -0.00002  -0.00008   0.01793   0.01784   2.26044
   D35       -0.87290  -0.00002  -0.00008   0.01656   0.01648  -0.85642
   D36       -0.89939   0.00012   0.00008   0.01829   0.01837  -0.88102
   D37        2.26829   0.00012   0.00008   0.01692   0.01700   2.28530
   D38       -0.86382   0.00071   0.00048  -0.01633  -0.01586  -0.87967
   D39        2.27826   0.00054   0.00028  -0.01678  -0.01650   2.26176
   D40       -3.09609   0.00002  -0.00000  -0.00057  -0.00057  -3.09665
   D41        0.03421   0.00002   0.00001  -0.00099  -0.00098   0.03323
   D42        0.01986   0.00001  -0.00001   0.00079   0.00078   0.02063
   D43       -3.13304   0.00001   0.00001   0.00036   0.00037  -3.13267
   D44        3.10234  -0.00001   0.00000   0.00024   0.00024   3.10258
   D45       -0.04542  -0.00003  -0.00000  -0.00119  -0.00120  -0.04662
   D46       -0.01383  -0.00001   0.00000  -0.00113  -0.00113  -0.01496
   D47        3.12159  -0.00003   0.00000  -0.00257  -0.00256   3.11903
   D48       -0.01387  -0.00001   0.00000  -0.00009  -0.00009  -0.01396
   D49        3.12718  -0.00001   0.00000  -0.00013  -0.00013   3.12705
   D50        3.13904  -0.00001  -0.00001   0.00033   0.00032   3.13935
   D51       -0.00311  -0.00001  -0.00001   0.00029   0.00028  -0.00283
   D52        0.00178   0.00001   0.00000   0.00078   0.00078   0.00256
   D53        3.13671   0.00000   0.00000  -0.00016  -0.00015   3.13656
   D54       -3.13359   0.00002   0.00000   0.00223   0.00223  -3.13136
   D55        0.00134   0.00002   0.00000   0.00129   0.00130   0.00264
   D56        0.00145   0.00000   0.00000  -0.00029  -0.00029   0.00116
   D57       -3.13396   0.00001   0.00000   0.00027   0.00027  -3.13369
   D58       -3.13959   0.00000  -0.00000  -0.00025  -0.00025  -3.13984
   D59        0.00818   0.00001   0.00000   0.00031   0.00031   0.00849
   D60        0.00455  -0.00000  -0.00000  -0.00006  -0.00006   0.00449
   D61        3.13996  -0.00001  -0.00000  -0.00062  -0.00062   3.13934
   D62       -3.13035   0.00001  -0.00000   0.00089   0.00088  -3.12947
   D63        0.00506  -0.00000  -0.00000   0.00033   0.00032   0.00538
   D64       -0.01890  -0.00006   0.00001  -0.00045  -0.00044  -0.01934
   D65       -3.11594  -0.00017   0.00006  -0.00289  -0.00284  -3.11878
   D66       -3.13290   0.00002  -0.00001   0.00324   0.00324  -3.12967
   D67        0.05324  -0.00009   0.00003   0.00080   0.00084   0.05408
   D68        0.02116  -0.00000  -0.00002   0.00131   0.00131   0.02248
   D69       -3.11954   0.00005  -0.00002   0.00392   0.00393  -3.11560
   D70        3.13525  -0.00008   0.00001  -0.00238  -0.00237   3.13287
   D71       -0.00545  -0.00003   0.00001   0.00023   0.00025  -0.00521
   D72        0.00068   0.00006  -0.00001   0.00001  -0.00000   0.00067
   D73        3.11570  -0.00005  -0.00001  -0.00483  -0.00483   3.11087
   D74        3.09941   0.00016  -0.00005   0.00237   0.00232   3.10173
   D75       -0.06875   0.00005  -0.00005  -0.00247  -0.00251  -0.07125
   D76       -0.72443   0.00021  -0.00028   0.03297   0.03270  -0.69174
   D77        2.46127   0.00011  -0.00024   0.03058   0.03034   2.49161
   D78        0.01592   0.00001   0.00000  -0.00042  -0.00040   0.01551
   D79        3.12855  -0.00006   0.00003  -0.00423  -0.00417   3.12438
   D80       -3.09920   0.00012   0.00000   0.00437   0.00436  -3.09484
   D81        0.01343   0.00006   0.00003   0.00055   0.00059   0.01402
   D82       -0.01378  -0.00007  -0.00000   0.00123   0.00122  -0.01256
   D83       -3.14143  -0.00009  -0.00004   0.01936   0.01940  -3.12203
   D84       -3.12629  -0.00001  -0.00003   0.00508   0.00503  -3.12126
   D85        0.02924  -0.00003  -0.00007   0.02322   0.02322   0.05246
   D86       -0.00479   0.00006   0.00001  -0.00168  -0.00168  -0.00646
   D87        3.13591   0.00001   0.00001  -0.00429  -0.00430   3.13161
   D88        3.12282   0.00008   0.00005  -0.01972  -0.01959   3.10323
   D89       -0.01966   0.00003   0.00005  -0.02234  -0.02222  -0.04188
   D90       -0.64591   0.00002  -0.00067   0.46580   0.46514  -0.18077
   D91        1.43705  -0.00000  -0.00079   0.47144   0.47064   1.90769
   D92       -2.75753   0.00005  -0.00067   0.45653   0.45587  -2.30167
   D93        2.51007  -0.00000  -0.00071   0.48444   0.48374   2.99380
   D94       -1.69016  -0.00003  -0.00083   0.49008   0.48924  -1.20093
   D95        0.39844   0.00003  -0.00071   0.47517   0.47446   0.87290
         Item               Value     Threshold  Converged?
 Maximum Force            0.001253     0.000450     NO 
 RMS     Force            0.000195     0.000300     YES
 Maximum Displacement     0.911347     0.001800     NO 
 RMS     Displacement     0.121395     0.001200     NO 
 Predicted change in Energy=-7.910283D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.231176   -3.089763    2.171756
      2          6           0       -2.591787   -2.872966    2.358447
      3          6           0       -3.324908   -2.193056    1.393679
      4          6           0       -2.725790   -1.710162    0.230022
      5          6           0       -1.354519   -1.910458    0.090251
      6          6           0       -0.604162   -2.605606    1.028960
      7          1           0       -0.652429   -3.632188    2.911283
      8          1           0       -3.083773   -3.242768    3.251561
      9          1           0       -4.388341   -2.025413    1.520592
     10          1           0        0.456851   -2.764208    0.880331
     11         53           0       -0.289635   -1.141413   -1.607946
     12          6           0       -3.585252   -1.030110   -0.842555
     13          8           0       -3.057994   -0.967727   -1.981546
     14          8           0       -4.712456   -0.634959   -0.501275
     15          6           0        1.778018   -0.689257   -1.262510
     16          6           0        2.279255   -0.253196   -0.095806
     17          6           0        3.743648    0.067963   -0.100560
     18          6           0        4.220322    1.289328    0.388889
     19          6           0        4.662958   -0.844535   -0.626097
     20          6           0        5.573590    1.597479    0.330641
     21          1           0        3.523750    2.007376    0.808359
     22          6           0        6.019469   -0.538736   -0.678350
     23          1           0        4.307745   -1.802778   -0.988876
     24          6           0        6.479722    0.684124   -0.202845
     25          1           0        5.922339    2.555048    0.702838
     26          1           0        6.717644   -1.262414   -1.085675
     27          1           0        7.537087    0.923111   -0.240977
     28          6           0        0.108293    2.053290    0.222679
     29          6           0        0.088903    1.030231    1.171458
     30          6           0       -1.069591    0.805347    1.909048
     31          6           0       -2.195427    1.595374    1.698105
     32          6           0       -2.198075    2.607952    0.741392
     33          6           0       -1.027177    2.819305    0.006077
     34          1           0        1.001264    2.232006   -0.366837
     35          1           0       -1.108775   -0.004685    2.629901
     36          1           0       -3.095790    1.395675    2.270865
     37          1           0       -1.005124    3.596055   -0.752523
     38         16           0        1.523166    0.032156    1.522084
     39          6           0       -3.405341    3.479652    0.528600
     40          1           0       -4.274766    3.095333    1.065012
     41          1           0       -3.212181    4.495968    0.891663
     42          1           0       -3.655200    3.559183   -0.532322
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390366   0.000000
     3  C    2.406907   1.389432   0.000000
     4  C    2.812028   2.429046   1.395073   0.000000
     5  C    2.395546   2.757167   2.379332   1.392852   0.000000
     6  C    1.390517   2.406173   2.775910   2.437504   1.388323
     7  H    1.084468   2.154798   3.393577   3.896430   3.378684
     8  H    2.149769   1.084646   2.147503   3.406866   3.841778
     9  H    3.394783   2.155912   1.084021   2.128152   3.356064
    10  H    2.150163   3.389816   3.858943   3.415131   2.152714
    11  I    4.355309   4.902087   4.396429   3.104263   2.146923
    12  C    4.343952   3.824853   2.533962   1.533482   2.573191
    13  O    5.009014   4.762648   3.600669   2.356396   2.843046
    14  O    5.028963   4.205225   2.818476   2.374384   3.640405
    15  C    5.158669   6.080716   5.946142   4.853265   3.624097
    16  C    5.050849   6.050917   6.114594   5.222967   3.998180
    17  C    6.315341   7.404967   7.570301   6.717488   5.471917
    18  C    7.216223   8.222450   8.370609   7.567737   6.434801
    19  C    6.899989   8.102676   8.348893   7.488380   6.152997
    20  C    8.465505   9.527343   9.730441   8.934781   7.769305
    21  H    7.102746   7.976235   8.055455   7.294609   6.297826
    22  C    8.197725   9.424675   9.713262   8.870002   7.539766
    23  H    6.505810   7.742959   8.005391   7.138971   5.765184
    24  C    8.907238  10.074988  10.342041   9.521629   8.257911
    25  H    9.230081  10.232045  10.417934   9.654311   8.559713
    26  H    8.782585  10.055912  10.385862   9.545154   8.183066
    27  H    9.940164  11.124806  11.417773  10.605782   9.338066
    28  C    5.660749   6.009986   5.584762   4.711226   4.227133
    29  C    4.440445   4.881597   4.700326   4.039623   3.449656
    30  C    3.907302   4.006124   3.787147   3.448175   3.280977
    31  C    4.806729   4.534228   3.964922   3.655561   3.947555
    32  C    5.953553   5.728031   4.974425   4.380193   4.642370
    33  C    6.296735   6.354809   5.685840   4.842676   4.741824
    34  H    6.304718   6.811602   6.434000   5.457825   4.787343
    35  H    3.121311   3.240378   3.350889   3.358990   3.184680
    36  H    4.858576   4.299184   3.701478   3.734725   4.326387
    37  H    7.300868   7.351454   6.595559   5.664100   5.581580
    38  S    4.213650   5.106082   5.335905   4.770610   3.755658
    39  C    7.112255   6.660778   5.738854   5.242625   5.783711
    40  H    6.981672   6.334508   5.383058   5.117550   5.876730
    41  H    7.943950   7.539067   6.708783   6.260224   6.718294
    42  H    7.576042   7.131615   6.075099   5.404718   5.966381
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144607   0.000000
     8  H    3.390340   2.485734   0.000000
     9  H    3.859837   4.297998   2.485982   0.000000
    10  H    1.083048   2.471570   4.288097   4.942838   0.000000
    11  I    3.032501   5.172911   5.986461   5.231500   3.063042
    12  C    3.856379   5.428035   4.680718   2.687013   4.723773
    13  O    4.215102   6.068432   5.706302   3.892749   4.875635
    14  O    4.806574   6.092023   4.851500   2.475147   5.758843
    15  C    3.820734   5.655835   7.108746   6.896010   3.262311
    16  C    3.887547   5.390263   6.993173   7.085925   3.252565
    17  C    5.227547   6.487513   8.295261   8.552170   4.448188
    18  C    6.233445   7.370718   9.060054   9.293941   5.553051
    19  C    5.795096   6.966880   8.988860   9.377034   4.862695
    20  C    7.504545   8.530677  10.339715  10.666837   6.745924
    21  H    6.194185   7.325807   8.785933   8.909088   5.672659
    22  C    7.145582   8.183467  10.277403  10.740953   6.190713
    23  H    5.370570   6.569727   8.642304   9.053669   4.387216
    24  C    7.907027   8.899209  10.900176  11.332547   7.024189
    25  H    8.326700   9.294445  11.010028  11.311918   7.628732
    26  H    7.738520   8.712605  10.899596  11.433184   6.731871
    27  H    8.963510   9.887147  11.931263  12.410188   8.061227
    28  C    4.781526   6.334978   6.885611   6.208068   4.874658
    29  C    3.704045   5.031373   5.714125   5.431811   3.823337
    30  C    3.553277   4.568393   4.716620   4.379293   4.016218
    31  C    4.541818   5.583910   5.158489   4.236801   5.168103
    32  C    5.459344   6.785041   6.427778   5.183868   5.994000
    33  C    5.536686   7.085366   7.177150   6.087895   5.843139
    34  H    5.284707   6.918782   7.730038   7.122910   5.178220
    35  H    3.095551   3.666907   3.843469   4.008674   3.623140
    36  H    4.874503   5.626682   4.740997   3.733288   5.644419
    37  H    6.464910   8.111435   8.192861   6.943638   6.727298
    38  S    3.424395   4.482243   5.911016   6.259354   3.060804
    39  C    6.717688   7.989616   7.260086   5.679443   7.350240
    40  H    6.780512   7.860635   6.809624   5.142226   7.533693
    41  H    7.566569   8.757746   8.091578   6.656374   8.134622
    42  H    7.053443   8.520027   7.804539   5.994969   7.673971
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.385159   0.000000
    13  O    2.798848   1.256660   0.000000
    14  O    4.587218   1.242258   2.244813   0.000000
    15  C    2.144519   5.390474   4.897098   6.535188   0.000000
    16  C    3.110417   5.962690   5.705505   7.013856   1.342604
    17  C    4.472380   7.447758   7.132538   8.494727   2.405663
    18  C    5.498688   8.235486   7.980422   9.180947   3.550601
    19  C    5.057701   8.253136   7.839994   9.378587   2.958380
    20  C    6.755521   9.600260   9.296813  10.558343   4.708891
    21  H    5.504118   7.905046   7.743007   8.748267   3.822029
    22  C    6.405636   9.618684   9.180560  10.733818   4.284135
    23  H    4.685783   7.932076   7.479092   9.108545   2.777468
    24  C    7.150601  10.229933   9.841769  11.273593   5.011495
    25  H    7.588951  10.277932  10.013104  11.168031   5.618141
    26  H    7.027757  10.308382   9.821024  11.462217   4.975910
    27  H    8.209046  11.308554  10.902320  12.350978   6.067136
    28  C    3.703467   4.927915   4.900053   5.566903   3.537702
    29  C    3.547452   4.669118   4.882236   5.350135   3.425485
    30  C    4.094808   4.155571   4.715322   4.599414   4.516802
    31  C    4.695958   3.908930   4.566547   4.018345   5.456468
    32  C    4.818638   4.203408   4.575951   4.287517   5.540444
    33  C    4.340083   4.699140   4.734604   5.076478   4.667808
    34  H    3.819258   5.648348   5.415085   6.394072   3.152674
    35  H    4.463462   4.386614   5.098269   4.815395   4.894188
    36  H    5.418164   3.977108   4.865193   3.797610   6.370689
    37  H    4.866958   5.297789   5.152949   5.631067   5.135160
    38  S    3.802709   5.728513   5.853393   6.589538   2.887793
    39  C    5.968810   4.717031   5.118658   4.438380   6.888765
    40  H    6.401249   4.597120   5.222117   4.069386   7.508440
    41  H    6.824177   5.803811   6.175036   5.524266   7.511930
    42  H    5.880442   4.600298   4.790597   4.325457   6.935580
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499205   0.000000
    18  C    2.526272   1.399468   0.000000
    19  C    2.512555   1.397845   2.404058   0.000000
    20  C    3.802565   2.423642   1.389131   2.776334   0.000000
    21  H    2.734313   2.153093   1.084786   3.389521   2.144312
    22  C    3.796063   2.425136   2.778084   1.391534   2.404222
    23  H    2.704358   2.146389   3.386296   1.084442   3.860730
    24  C    4.305107   2.806459   2.412739   2.411757   1.392803
    25  H    4.668633   3.402607   2.144173   3.861253   1.084941
    26  H    4.658074   3.403675   3.862945   2.146525   3.390250
    27  H    5.389765   3.891166   3.395847   3.396102   2.153332
    28  C    3.183456   4.154735   4.185696   5.464685   5.485335
    29  C    2.837390   3.987625   4.212857   5.260031   5.577682
    30  C    4.044097   5.267783   5.525242   6.481604   6.873914
    31  C    5.163149   6.390681   6.555116   7.641499   7.888446
    32  C    5.378991   6.516479   6.561924   7.801503   7.847837
    33  C    4.514768   5.508359   5.479381   6.797131   6.720738
    34  H    2.807659   3.503521   3.438328   4.789606   4.668540
    35  H    4.355454   5.568367   5.924177   6.679803   7.246208
    36  H    6.100083   7.359646   7.555040   8.579574   8.886132
    37  H    5.102466   5.951750   5.824869   7.201526   6.960390
    38  S    1.808497   2.750418   3.184221   3.904044   4.502855
    39  C    6.829251   7.946289   7.935224   9.226557   9.176217
    40  H    7.450862   8.649769   8.711218   9.912887   9.988643
    41  H    7.327040   8.305137   8.110328   9.635475   9.268536
    42  H    7.067003   8.192557   8.247710   9.412400   9.474363
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862849   0.000000
    23  H    4.285088   2.150402   0.000000
    24  C    3.392830   1.390440   3.394114   0.000000
    25  H    2.462582   3.389486   4.945651   2.152044   0.000000
    26  H    4.947711   1.084929   2.471634   2.150582   4.290024
    27  H    4.287611   2.152081   4.291674   1.084707   2.482220
    28  C    3.465614   6.517090   5.828596   6.530758   5.855378
    29  C    3.589545   6.407422   5.521921   6.546072   6.047616
    30  C    4.873928   7.665244   6.641990   7.840084   7.307769
    31  C    5.802619   8.813994   7.813997   8.927608   8.234662
    32  C    5.753647   8.913211   8.048233   8.938504   8.120678
    33  C    4.691889   7.835821   7.128462   7.807443   6.989355
    34  H    2.791860   5.740770   5.253498   5.695291   5.046340
    35  H    5.369050   7.876649   6.757764   8.129218   7.726731
    36  H    6.806718   9.773830   8.698755   9.915441   9.226565
    37  H    5.046876   8.151498   7.578248   8.050119   7.154825
    38  S    2.900558   5.038310   4.174420   5.288467   5.137010
    39  C    7.089300  10.316551   9.470929  10.298760   9.375013
    40  H    7.878222  11.055182  10.093040  11.094161  10.217830
    41  H    7.181420  10.631865   9.987989  10.471919   9.340358
    42  H    7.466114  10.507782   9.610805  10.539979   9.708922
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482241   0.000000
    28  C    7.509275   7.528564   0.000000
    29  C    7.368247   7.581681   1.395424   0.000000
    30  C    8.595640   8.871943   2.405953   1.391661   0.000000
    31  C    9.765204   9.946547   2.773751   2.411412   1.391455
    32  C    9.889790   9.928601   2.428177   2.811481   2.426166
    33  C    8.822392   8.775147   1.386717   2.409260   2.771123
    34  H    6.738301   6.666786   1.084835   2.154766   3.391673
    35  H    8.754440   9.157165   3.392821   2.152334   1.085042
    36  H   10.706786  10.935755   3.859232   3.388881   2.141233
    37  H    9.129998   8.965249   2.137952   3.388518   3.856964
    38  S    5.954739   6.330042   2.788423   1.782190   2.733122
    39  C   11.294596  11.263431   3.804434   4.315399   3.809629
    40  H   12.018673  12.080730   4.583294   4.828829   4.028596
    41  H   11.647757  11.383977   4.176094   4.794452   4.387077
    42  H   11.452069  11.502219   4.123302   4.828744   4.497697
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393061   0.000000
    33  C    2.392859   1.398700   0.000000
    34  H    3.858512   3.406651   2.144424   0.000000
    35  H    2.146916   3.402780   3.855649   4.293657   0.000000
    36  H    1.085628   2.148208   3.381590   4.943963   2.457263
    37  H    3.380107   2.152037   1.085957   2.456619   4.941343
    38  S    4.037644   4.592585   4.070716   2.946141   2.855824
    39  C    2.526289   1.504205   2.522846   4.666540   4.672289
    40  H    2.640897   2.157526   3.427007   5.534620   4.699201
    41  H    3.177669   2.148394   2.893044   4.945954   5.263237
    42  H    3.310934   2.156479   2.782768   4.844733   5.402323
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.284091   0.000000
    38  S    4.873870   4.926202   0.000000
    39  C    2.733912   2.723209   6.096099   0.000000
    40  H    2.394349   3.774218   6.573279   1.091485   0.000000
    41  H    3.395227   2.895564   6.538085   1.096369   1.766612
    42  H    3.584908   2.659464   6.593632   1.092844   1.774963
                   41         42
    41  H    0.000000
    42  H    1.761126   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.683685   -2.009116    2.744763
      2          6           0       -3.018453   -1.620534    2.767477
      3          6           0       -3.624498   -1.151703    1.608414
      4          6           0       -2.921139   -1.052949    0.407680
      5          6           0       -1.576124   -1.414348    0.426720
      6          6           0       -0.953470   -1.906339    1.565882
      7          1           0       -1.204864   -2.390506    3.639941
      8          1           0       -3.590112   -1.692436    3.686440
      9          1           0       -4.667049   -0.854734    1.608323
     10          1           0        0.088710   -2.200124    1.542543
     11         53           0       -0.353292   -1.226875   -1.327936
     12          6           0       -3.647534   -0.600225   -0.864703
     13          8           0       -3.064003   -0.891621   -1.938841
     14          8           0       -4.737770   -0.022214   -0.721541
     15          6           0        1.733727   -0.901296   -0.957384
     16          6           0        2.225855   -0.223436    0.091855
     17          6           0        3.715714   -0.057740    0.113763
     18          6           0        4.303513    1.197571    0.306628
     19          6           0        4.549952   -1.160816   -0.089317
     20          6           0        5.684108    1.347395    0.272063
     21          1           0        3.673408    2.064559    0.474137
     22          6           0        5.933221   -1.011981   -0.117258
     23          1           0        4.106423   -2.141905   -0.218782
     24          6           0        6.505541    0.242672    0.060563
     25          1           0        6.120706    2.330945    0.410294
     26          1           0        6.563716   -1.881323   -0.271500
     27          1           0        7.583712    0.359969    0.041125
     28          6           0        0.315938    2.283681   -0.356443
     29          6           0        0.137191    1.553895    0.819426
     30          6           0       -1.072425    1.644365    1.501603
     31          6           0       -2.091053    2.455585    1.011231
     32          6           0       -1.934989    3.175344   -0.171229
     33          6           0       -0.714692    3.071291   -0.846808
     34          1           0        1.249899    2.213571   -0.903862
     35          1           0       -1.236189    1.060830    2.401594
     36          1           0       -3.033931    2.501849    1.547354
     37          1           0       -0.569917    3.614582   -1.775881
     38         16           0        1.431997    0.550082    1.520883
     39          6           0       -3.025157    4.072319   -0.690462
     40          1           0       -3.956421    3.928822   -0.139556
     41          1           0       -2.735946    5.124854   -0.587737
     42          1           0       -3.214662    3.892948   -1.751698
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2581490           0.1132373           0.1021598
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.8860022346 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.8493413898 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.8439763313 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.06D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.43D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999857    0.016761    0.002056    0.000726 Ang=   1.94 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38815227.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   1716.
 Iteration    1 A*A^-1 deviation from orthogonality  is 7.70D-15 for   1867     80.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   3577.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.09D-15 for   3584   3583.
 Error on total polarization charges =  0.06491
 SCF Done:  E(RwB97XD) =  -8316.25159234     A.U. after   17 cycles
            NFock= 17  Conv=0.50D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000048263   -0.000004900   -0.000003741
      2        6          -0.000049017    0.000005532   -0.000019420
      3        6          -0.000052726   -0.000083177    0.000009692
      4        6           0.000126240    0.000123867    0.000043222
      5        6           0.000021933    0.000111389   -0.000190180
      6        6          -0.000167152   -0.000057273    0.000362183
      7        1           0.000004010    0.000012943    0.000001234
      8        1          -0.000017500    0.000007490   -0.000011762
      9        1          -0.000032425    0.000009736   -0.000007858
     10        1          -0.000021695   -0.000004370    0.000071467
     11       53          -0.000022743   -0.000039927   -0.000328729
     12        6          -0.000001470   -0.000228125   -0.000163835
     13        8           0.000008689    0.000161685    0.000145728
     14        8           0.000056609    0.000043880    0.000016609
     15        6           0.000120926    0.000072915    0.000155940
     16        6          -0.000026441   -0.000160255   -0.000279284
     17        6          -0.000027563    0.000032545    0.000100907
     18        6          -0.000038462    0.000037553   -0.000077675
     19        6           0.000025172    0.000006828   -0.000012048
     20        6           0.000017135   -0.000010165   -0.000005700
     21        1          -0.000011963   -0.000023222    0.000030016
     22        6          -0.000038462   -0.000039255   -0.000000341
     23        1           0.000010621   -0.000008672   -0.000010379
     24        6           0.000012869    0.000019395    0.000002852
     25        1          -0.000003141   -0.000006420    0.000003350
     26        1          -0.000006390    0.000000060   -0.000006869
     27        1          -0.000002398   -0.000003268    0.000008318
     28        6          -0.000258336   -0.000280462   -0.000540586
     29        6          -0.000063151   -0.000119592   -0.000066130
     30        6          -0.000125587   -0.000318414   -0.000349513
     31        6          -0.000001910   -0.000262126   -0.000206305
     32        6           0.000454657    0.000917820    0.001648482
     33        6          -0.000094191   -0.000414043   -0.000271477
     34        1          -0.000005877    0.000114917    0.000113577
     35        1           0.000073411    0.000032264    0.000042688
     36        1           0.000114652    0.000290087    0.000303290
     37        1           0.000110190    0.000346253    0.000266887
     38       16           0.000055503    0.000119342    0.000212919
     39        6           0.000752970    0.001248822    0.000087988
     40        1          -0.000340732   -0.000574820   -0.000357078
     41        1          -0.000169701   -0.000677444   -0.000288505
     42        1          -0.000434813   -0.000399392   -0.000429934
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001648482 RMS     0.000279160

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001026636 RMS     0.000234586
 Search for a local minimum.
 Step number  16 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   15   16
 DE= -5.81D-06 DEPred=-7.91D-05 R= 7.34D-02
 Trust test= 7.34D-02 RLast= 1.16D+00 DXMaxT set to 8.41D-02
 ITU= -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00009   0.00469   0.00622   0.00877   0.01655
     Eigenvalues ---    0.01702   0.01723   0.01759   0.01777   0.01806
     Eigenvalues ---    0.01840   0.01856   0.02052   0.02138   0.02220
     Eigenvalues ---    0.02302   0.02327   0.02354   0.02420   0.02487
     Eigenvalues ---    0.02550   0.02579   0.02631   0.02708   0.02776
     Eigenvalues ---    0.02832   0.02870   0.02880   0.02913   0.02955
     Eigenvalues ---    0.03208   0.03504   0.05643   0.05834   0.06049
     Eigenvalues ---    0.06383   0.09086   0.10537   0.10696   0.11139
     Eigenvalues ---    0.11162   0.11178   0.11377   0.11585   0.11773
     Eigenvalues ---    0.12115   0.12199   0.12229   0.12235   0.12465
     Eigenvalues ---    0.12556   0.12612   0.12938   0.13485   0.14081
     Eigenvalues ---    0.14489   0.14646   0.17132   0.18159   0.18362
     Eigenvalues ---    0.18750   0.18810   0.19080   0.19287   0.19407
     Eigenvalues ---    0.19505   0.19544   0.19959   0.20283   0.20650
     Eigenvalues ---    0.21339   0.21872   0.24144   0.25257   0.26276
     Eigenvalues ---    0.28138   0.28297   0.28942   0.30269   0.32387
     Eigenvalues ---    0.32870   0.33855   0.34248   0.34347   0.34711
     Eigenvalues ---    0.35828   0.36036   0.36103   0.36106   0.36153
     Eigenvalues ---    0.36165   0.36252   0.36271   0.36290   0.36347
     Eigenvalues ---    0.36462   0.36574   0.37183   0.39993   0.42148
     Eigenvalues ---    0.42289   0.42491   0.42584   0.42830   0.46476
     Eigenvalues ---    0.47357   0.47387   0.47763   0.47799   0.48027
     Eigenvalues ---    0.48322   0.51604   0.51673   0.51695   0.55067
     Eigenvalues ---    0.58616   0.76667   0.80252   1.33540   3.45426
 RFO step:  Lambda=-6.56075837D-05 EMin= 8.95899906D-05
 Quartic linear search produced a step of -0.37300.
 Iteration  1 RMS(Cart)=  0.02065512 RMS(Int)=  0.00021226
 Iteration  2 RMS(Cart)=  0.00024230 RMS(Int)=  0.00000547
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000547
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62741   0.00003   0.00004   0.00004   0.00008   2.62749
    R2        2.62770   0.00001  -0.00013  -0.00008  -0.00021   2.62749
    R3        2.04935  -0.00000  -0.00000   0.00000  -0.00000   2.04935
    R4        2.62565  -0.00006  -0.00018  -0.00002  -0.00020   2.62545
    R5        2.04968  -0.00000  -0.00001  -0.00000  -0.00001   2.04968
    R6        2.63631   0.00002   0.00022  -0.00006   0.00015   2.63646
    R7        2.04850   0.00003  -0.00001   0.00003   0.00002   2.04853
    R8        2.63211  -0.00008  -0.00011   0.00007  -0.00004   2.63207
    R9        2.89786  -0.00005  -0.00004  -0.00003  -0.00007   2.89780
   R10        2.62355   0.00026   0.00024   0.00028   0.00052   2.62407
   R11        4.05710   0.00020  -0.00035   0.00149   0.00114   4.05824
   R12        2.04667  -0.00003  -0.00017   0.00012  -0.00005   2.04661
   R13        4.05255   0.00007   0.00567  -0.00562   0.00005   4.05261
   R14        2.37474  -0.00012   0.00000  -0.00017  -0.00017   2.37457
   R15        2.34753  -0.00003  -0.00019   0.00023   0.00004   2.34757
   R16        2.53715  -0.00012  -0.00027  -0.00043  -0.00070   2.53645
   R17        2.83309  -0.00005   0.00005  -0.00006  -0.00001   2.83308
   R18        3.41756   0.00015   0.00021   0.00053   0.00075   3.41831
   R19        2.64461  -0.00003  -0.00008   0.00000  -0.00007   2.64454
   R20        2.64154   0.00001  -0.00016   0.00012  -0.00004   2.64150
   R21        2.62508   0.00000  -0.00005   0.00008   0.00003   2.62511
   R22        2.04995   0.00001   0.00005  -0.00001   0.00003   2.04998
   R23        2.62962  -0.00003   0.00003  -0.00004  -0.00002   2.62960
   R24        2.04930   0.00000   0.00002   0.00001   0.00004   2.04933
   R25        2.63202  -0.00000   0.00003  -0.00004  -0.00000   2.63201
   R26        2.05024  -0.00000  -0.00002   0.00002   0.00000   2.05024
   R27        2.62755   0.00003  -0.00000   0.00009   0.00008   2.62763
   R28        2.05022  -0.00000  -0.00002   0.00002  -0.00000   2.05022
   R29        2.04980  -0.00000  -0.00001   0.00000  -0.00001   2.04979
   R30        2.63697   0.00005  -0.00126   0.00106  -0.00020   2.63677
   R31        2.62052  -0.00011   0.00125  -0.00106   0.00019   2.62070
   R32        2.05004  -0.00005  -0.00001  -0.00008  -0.00009   2.04995
   R33        2.62986  -0.00006   0.00128  -0.00094   0.00034   2.63020
   R34        3.36785  -0.00005   0.00017  -0.00003   0.00015   3.36800
   R35        2.62947  -0.00006  -0.00136   0.00107  -0.00029   2.62918
   R36        2.05043   0.00000  -0.00001   0.00000  -0.00001   2.05042
   R37        2.63250  -0.00003   0.00136  -0.00121   0.00016   2.63266
   R38        2.05154   0.00001   0.00010  -0.00003   0.00006   2.05160
   R39        2.64316   0.00001  -0.00125   0.00094  -0.00031   2.64285
   R40        2.84254   0.00006   0.00021   0.00022   0.00043   2.84296
   R41        2.05216   0.00006  -0.00011   0.00019   0.00007   2.05223
   R42        2.06261   0.00030   0.00094  -0.00021   0.00073   2.06334
   R43        2.07184  -0.00076  -0.00071  -0.00082  -0.00153   2.07031
   R44        2.06518   0.00049  -0.00036   0.00107   0.00071   2.06588
    A1        2.09132   0.00003   0.00011  -0.00015  -0.00004   2.09128
    A2        2.10444  -0.00000   0.00007   0.00007   0.00014   2.10458
    A3        2.08743  -0.00002  -0.00018   0.00008  -0.00010   2.08733
    A4        2.09372  -0.00002  -0.00020  -0.00001  -0.00020   2.09352
    A5        2.09588   0.00003   0.00014   0.00006   0.00020   2.09608
    A6        2.09353  -0.00001   0.00006  -0.00005   0.00000   2.09353
    A7        2.11995  -0.00003   0.00012   0.00000   0.00013   2.12008
    A8        2.10831   0.00002  -0.00004   0.00018   0.00014   2.10845
    A9        2.05491   0.00000  -0.00009  -0.00017  -0.00026   2.05465
   A10        2.04511   0.00019   0.00012   0.00029   0.00042   2.04553
   A11        2.09004  -0.00002  -0.00059  -0.00024  -0.00083   2.08922
   A12        2.14762  -0.00017   0.00043  -0.00001   0.00042   2.14804
   A13        2.13679  -0.00021  -0.00030  -0.00056  -0.00086   2.13593
   A14        2.11318  -0.00061  -0.00040   0.00047   0.00007   2.11325
   A15        2.03320   0.00082   0.00071   0.00009   0.00079   2.03400
   A16        2.07867   0.00005   0.00016   0.00040   0.00056   2.07923
   A17        2.09849  -0.00009  -0.00049   0.00006  -0.00044   2.09805
   A18        2.10600   0.00004   0.00034  -0.00046  -0.00012   2.10588
   A19        2.01124   0.00103  -0.00460   0.00890   0.00430   2.01554
   A20        2.00513   0.00004   0.00060  -0.00023   0.00037   2.00550
   A21        2.04594  -0.00003  -0.00032  -0.00001  -0.00032   2.04562
   A22        2.23182  -0.00000  -0.00026   0.00023  -0.00002   2.23179
   A23        2.17536   0.00095  -0.00312   0.00489   0.00177   2.17713
   A24        2.01693  -0.00032  -0.00052   0.00061   0.00009   2.01702
   A25        2.30846   0.00066   0.00187  -0.00194  -0.00007   2.30839
   A26        1.95779  -0.00035  -0.00135   0.00133  -0.00002   1.95777
   A27        2.11595  -0.00008  -0.00061   0.00009  -0.00052   2.11543
   A28        2.09872   0.00006   0.00019   0.00018   0.00037   2.09909
   A29        2.06826   0.00002   0.00041  -0.00028   0.00013   2.06839
   A30        2.10685  -0.00001  -0.00020   0.00016  -0.00005   2.10681
   A31        2.08772  -0.00001   0.00001  -0.00009  -0.00008   2.08764
   A32        2.08855   0.00002   0.00020  -0.00006   0.00013   2.08868
   A33        2.10804  -0.00001  -0.00026   0.00017  -0.00008   2.10796
   A34        2.07965   0.00002   0.00014   0.00001   0.00014   2.07979
   A35        2.09547  -0.00001   0.00012  -0.00018  -0.00006   2.09541
   A36        2.09946  -0.00000  -0.00007   0.00005  -0.00001   2.09944
   A37        2.08811  -0.00000   0.00004  -0.00007  -0.00003   2.08808
   A38        2.09561   0.00001   0.00003   0.00002   0.00005   2.09566
   A39        2.09799   0.00000  -0.00002   0.00003   0.00001   2.09801
   A40        2.08845  -0.00000   0.00003  -0.00001   0.00002   2.08847
   A41        2.09672   0.00000  -0.00000  -0.00003  -0.00003   2.09669
   A42        2.08561  -0.00000   0.00014  -0.00014   0.00000   2.08561
   A43        2.09806  -0.00000  -0.00007   0.00005  -0.00003   2.09803
   A44        2.09950   0.00001  -0.00006   0.00009   0.00003   2.09953
   A45        2.09418  -0.00010  -0.00013  -0.00006  -0.00019   2.09399
   A46        2.09636   0.00009   0.00026   0.00011   0.00037   2.09673
   A47        2.09223   0.00002  -0.00010  -0.00001  -0.00011   2.09212
   A48        2.08335   0.00003   0.00022  -0.00036  -0.00015   2.08320
   A49        2.13314   0.00040  -0.00028   0.00152   0.00125   2.13439
   A50        2.06595  -0.00044   0.00003  -0.00126  -0.00124   2.06472
   A51        2.09607   0.00006  -0.00012   0.00036   0.00024   2.09630
   A52        2.09765  -0.00008  -0.00035   0.00010  -0.00025   2.09739
   A53        2.08905   0.00003   0.00052  -0.00045   0.00007   2.08912
   A54        2.11571  -0.00007  -0.00004  -0.00009  -0.00012   2.11559
   A55        2.07900   0.00004   0.00035  -0.00016   0.00019   2.07919
   A56        2.08801   0.00003  -0.00027   0.00025  -0.00003   2.08798
   A57        2.05928   0.00001   0.00010  -0.00022  -0.00013   2.05915
   A58        2.11754   0.00028  -0.00308   0.00340   0.00029   2.11783
   A59        2.10591  -0.00028   0.00312  -0.00290   0.00019   2.10610
   A60        2.11750   0.00008  -0.00002   0.00035   0.00034   2.11784
   A61        2.08013  -0.00000  -0.00012   0.00002  -0.00010   2.08003
   A62        2.08555  -0.00007   0.00015  -0.00037  -0.00023   2.08532
   A63        1.82225   0.00092   0.00085  -0.00046   0.00040   1.82265
   A64        1.94522  -0.00031  -0.00173  -0.00140  -0.00314   1.94208
   A65        1.92724   0.00034   0.00165   0.00301   0.00466   1.93191
   A66        1.94229  -0.00010  -0.00000  -0.00158  -0.00158   1.94071
   A67        1.87967   0.00028  -0.00160   0.00357   0.00196   1.88164
   A68        1.89716  -0.00035  -0.00177  -0.00263  -0.00441   1.89275
   A69        1.86952   0.00016   0.00353  -0.00085   0.00269   1.87221
    D1        0.01832  -0.00003  -0.00008  -0.00007  -0.00014   0.01817
    D2       -3.13418  -0.00002  -0.00019   0.00002  -0.00017  -3.13435
    D3       -3.12549  -0.00001   0.00013  -0.00024  -0.00011  -3.12560
    D4        0.00520   0.00000   0.00002  -0.00016  -0.00013   0.00507
    D5       -0.00009   0.00001   0.00018   0.00010   0.00027   0.00018
    D6        3.13355   0.00003   0.00040  -0.00038   0.00002   3.13358
    D7       -3.13949  -0.00000  -0.00003   0.00027   0.00024  -3.13926
    D8       -0.00585   0.00001   0.00019  -0.00021  -0.00001  -0.00586
    D9       -0.00492  -0.00000  -0.00035   0.00026  -0.00009  -0.00501
   D10        3.13058   0.00002  -0.00042   0.00055   0.00012   3.13070
   D11       -3.13562  -0.00002  -0.00024   0.00017  -0.00007  -3.13569
   D12       -0.00013   0.00001  -0.00031   0.00046   0.00015   0.00002
   D13       -0.02588   0.00005   0.00065  -0.00047   0.00018  -0.02570
   D14        3.08570   0.00003  -0.00060   0.00106   0.00046   3.08615
   D15        3.12163   0.00003   0.00072  -0.00075  -0.00004   3.12160
   D16       -0.04998   0.00001  -0.00053   0.00078   0.00025  -0.04973
   D17        0.04506  -0.00008  -0.00056   0.00049  -0.00007   0.04500
   D18       -3.09296  -0.00011  -0.00078  -0.00057  -0.00135  -3.09431
   D19       -3.06544  -0.00006   0.00075  -0.00109  -0.00034  -3.06578
   D20        0.07973  -0.00009   0.00053  -0.00215  -0.00162   0.07810
   D21       -2.80958  -0.00019  -0.00651   0.00640  -0.00011  -2.80969
   D22        0.30782   0.00007  -0.00570   0.00646   0.00076   0.30858
   D23        0.30016  -0.00020  -0.00784   0.00803   0.00018   0.30034
   D24       -2.86563   0.00006  -0.00703   0.00809   0.00106  -2.86458
   D25       -0.03268   0.00005   0.00015  -0.00031  -0.00016  -0.03284
   D26        3.11689   0.00003  -0.00007   0.00016   0.00009   3.11699
   D27        3.10550   0.00007   0.00036   0.00071   0.00107   3.10657
   D28       -0.02812   0.00006   0.00014   0.00118   0.00132  -0.02679
   D29        2.64910   0.00012   0.01254  -0.01611  -0.00357   2.64553
   D30       -0.48913   0.00009   0.01233  -0.01711  -0.00478  -0.49391
   D31       -0.56597   0.00091  -0.01292   0.01975   0.00682  -0.55915
   D32       -3.08838   0.00063  -0.00135   0.00690   0.00555  -3.08283
   D33        0.05305   0.00068  -0.00111   0.00525   0.00414   0.05720
   D34        2.26044   0.00001  -0.00666   0.00321  -0.00344   2.25700
   D35       -0.85642   0.00004  -0.00615   0.00370  -0.00245  -0.85887
   D36       -0.88102  -0.00003  -0.00685   0.00453  -0.00232  -0.88334
   D37        2.28530   0.00001  -0.00634   0.00502  -0.00132   2.28398
   D38       -0.87967   0.00021   0.00591  -0.00856  -0.00265  -0.88233
   D39        2.26176   0.00026   0.00615  -0.01017  -0.00402   2.25774
   D40       -3.09665   0.00002   0.00021   0.00039   0.00061  -3.09605
   D41        0.03323   0.00004   0.00036   0.00079   0.00115   0.03438
   D42        0.02063  -0.00001  -0.00029  -0.00008  -0.00037   0.02027
   D43       -3.13267   0.00000  -0.00014   0.00032   0.00018  -3.13249
   D44        3.10258  -0.00003  -0.00009  -0.00054  -0.00063   3.10195
   D45       -0.04662  -0.00002   0.00045  -0.00083  -0.00039  -0.04701
   D46       -0.01496   0.00001   0.00042  -0.00008   0.00034  -0.01461
   D47        3.11903   0.00002   0.00096  -0.00037   0.00059   3.11962
   D48       -0.01396   0.00001   0.00003   0.00017   0.00020  -0.01375
   D49        3.12705   0.00001   0.00005   0.00023   0.00028   3.12733
   D50        3.13935  -0.00001  -0.00012  -0.00022  -0.00034   3.13901
   D51       -0.00283  -0.00001  -0.00010  -0.00016  -0.00027  -0.00309
   D52        0.00256  -0.00000  -0.00029   0.00013  -0.00016   0.00240
   D53        3.13656   0.00001   0.00006   0.00000   0.00006   3.13661
   D54       -3.13136  -0.00001  -0.00083   0.00043  -0.00041  -3.13176
   D55        0.00264  -0.00000  -0.00048   0.00030  -0.00019   0.00245
   D56        0.00116  -0.00000   0.00011  -0.00012  -0.00001   0.00115
   D57       -3.13369  -0.00000  -0.00010   0.00011   0.00001  -3.13368
   D58       -3.13984  -0.00000   0.00009  -0.00018  -0.00008  -3.13993
   D59        0.00849  -0.00000  -0.00012   0.00005  -0.00007   0.00842
   D60        0.00449  -0.00000   0.00002  -0.00003  -0.00001   0.00448
   D61        3.13934  -0.00000   0.00023  -0.00026  -0.00003   3.13931
   D62       -3.12947  -0.00001  -0.00033   0.00010  -0.00023  -3.12970
   D63        0.00538  -0.00001  -0.00012  -0.00013  -0.00025   0.00513
   D64       -0.01934   0.00001   0.00017  -0.00081  -0.00064  -0.01999
   D65       -3.11878   0.00018   0.00106   0.00204   0.00310  -3.11568
   D66       -3.12967  -0.00014  -0.00121  -0.00228  -0.00349  -3.13316
   D67        0.05408   0.00003  -0.00031   0.00057   0.00025   0.05434
   D68        0.02248  -0.00006  -0.00049  -0.00050  -0.00099   0.02148
   D69       -3.11560  -0.00008  -0.00147  -0.00131  -0.00279  -3.11839
   D70        3.13287   0.00009   0.00089   0.00097   0.00186   3.13473
   D71       -0.00521   0.00007  -0.00009   0.00016   0.00006  -0.00515
   D72        0.00067  -0.00002   0.00000   0.00051   0.00051   0.00119
   D73        3.11087   0.00010   0.00180   0.00062   0.00242   3.11329
   D74        3.10173  -0.00017  -0.00086  -0.00216  -0.00302   3.09871
   D75       -0.07125  -0.00004   0.00094  -0.00205  -0.00112  -0.07237
   D76       -0.69174   0.00002  -0.01220   0.01380   0.00160  -0.69014
   D77        2.49161   0.00018  -0.01132   0.01660   0.00529   2.49689
   D78        0.01551   0.00009   0.00015   0.00112   0.00127   0.01678
   D79        3.12438   0.00008   0.00156   0.00111   0.00265   3.12703
   D80       -3.09484  -0.00003  -0.00163   0.00100  -0.00062  -3.09546
   D81        0.01402  -0.00004  -0.00022   0.00099   0.00076   0.01479
   D82       -0.01256  -0.00014  -0.00046  -0.00237  -0.00283  -0.01539
   D83       -3.12203  -0.00062  -0.00724  -0.01242  -0.01969   3.14147
   D84       -3.12126  -0.00013  -0.00188  -0.00236  -0.00423  -3.12548
   D85        0.05246  -0.00061  -0.00866  -0.01240  -0.02108   0.03137
   D86       -0.00646   0.00012   0.00062   0.00207   0.00269  -0.00377
   D87        3.13161   0.00014   0.00161   0.00288   0.00450   3.13610
   D88        3.10323   0.00061   0.00731   0.01216   0.01944   3.12267
   D89       -0.04188   0.00064   0.00829   0.01298   0.02124  -0.02064
   D90       -0.18077  -0.00016  -0.17350   0.13485  -0.03864  -0.21941
   D91        1.90769   0.00023  -0.17555   0.14041  -0.03513   1.87256
   D92       -2.30167   0.00058  -0.17004   0.14030  -0.02974  -2.33141
   D93        2.99380  -0.00066  -0.18043   0.12448  -0.05595   2.93786
   D94       -1.20093  -0.00028  -0.18248   0.13005  -0.05243  -1.25336
   D95        0.87290   0.00008  -0.17697   0.12994  -0.04704   0.82586
         Item               Value     Threshold  Converged?
 Maximum Force            0.001027     0.000450     NO 
 RMS     Force            0.000235     0.000300     YES
 Maximum Displacement     0.109214     0.001800     NO 
 RMS     Displacement     0.020667     0.001200     NO 
 Predicted change in Energy=-5.788994D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.254378   -3.076330    2.179600
      2          6           0       -2.614947   -2.851616    2.357342
      3          6           0       -3.338720   -2.172928    1.384839
      4          6           0       -2.730303   -1.698977    0.222234
      5          6           0       -1.359349   -1.906873    0.090927
      6          6           0       -0.618460   -2.601402    1.037988
      7          1           0       -0.682544   -3.617820    2.925163
      8          1           0       -3.114138   -3.214261    3.249387
      9          1           0       -4.401986   -1.998924    1.504493
     10          1           0        0.442545   -2.766411    0.896660
     11         53           0       -0.281387   -1.153559   -1.606832
     12          6           0       -3.580908   -1.019666   -0.857798
     13          8           0       -3.048048   -0.965066   -1.994480
     14          8           0       -4.707381   -0.616528   -0.523431
     15          6           0        1.785869   -0.700348   -1.260232
     16          6           0        2.287797   -0.261344   -0.095356
     17          6           0        3.750736    0.066283   -0.103680
     18          6           0        4.222029    1.291903    0.380198
     19          6           0        4.673536   -0.843422   -0.627879
     20          6           0        5.573615    1.606703    0.318218
     21          1           0        3.522546    2.007723    0.798677
     22          6           0        6.028362   -0.530928   -0.683881
     23          1           0        4.322513   -1.804657   -0.986856
     24          6           0        6.483335    0.696010   -0.213704
     25          1           0        5.918184    2.567358    0.686339
     26          1           0        6.729413   -1.252431   -1.090120
     27          1           0        7.539393    0.940226   -0.254731
     28          6           0        0.112448    2.042759    0.226217
     29          6           0        0.097806    1.020573    1.175866
     30          6           0       -1.056583    0.797709    1.920809
     31          6           0       -2.182963    1.588272    1.715882
     32          6           0       -2.191075    2.598729    0.756837
     33          6           0       -1.023935    2.809283    0.015656
     34          1           0        1.002813    2.222386   -0.366865
     35          1           0       -1.091319   -0.010312    2.644133
     36          1           0       -3.079252    1.391715    2.296134
     37          1           0       -1.004955    3.587182   -0.741905
     38         16           0        1.533608    0.023674    1.523921
     39          6           0       -3.407463    3.455169    0.532726
     40          1           0       -4.283610    3.037539    1.032864
     41          1           0       -3.247280    4.465349    0.925322
     42          1           0       -3.631206    3.552813   -0.532887
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390409   0.000000
     3  C    2.406712   1.389326   0.000000
     4  C    2.811893   2.429109   1.395153   0.000000
     5  C    2.396081   2.757843   2.379685   1.392830   0.000000
     6  C    1.390405   2.406088   2.775555   2.437151   1.388600
     7  H    1.084467   2.154918   3.393462   3.896294   3.379098
     8  H    2.149925   1.084642   2.147405   3.406915   3.842449
     9  H    3.394703   2.155909   1.084033   2.128070   3.356230
    10  H    2.149775   3.389559   3.858563   3.414854   2.152867
    11  I    4.356699   4.903425   4.397328   3.104859   2.147527
    12  C    4.343777   3.824428   2.533395   1.533448   2.573430
    13  O    5.009754   4.762878   3.600447   2.356567   2.843875
    14  O    5.027945   4.203897   2.817287   2.374142   3.640294
    15  C    5.169220   6.089497   5.952000   4.857033   3.629564
    16  C    5.064245   6.063178   6.123955   5.229625   4.005514
    17  C    6.335657   7.422444   7.582225   6.725044   5.481258
    18  C    7.232589   8.235416   8.377308   7.570022   6.439536
    19  C    6.928779   8.128122   8.367489   7.501433   6.167926
    20  C    8.486285   9.543960   9.739251   8.938220   7.775788
    21  H    7.111508   7.981944   8.055955   7.291778   6.297450
    22  C    8.229027   9.452058   9.732317   8.882544   7.554590
    23  H    6.537989   7.772266   8.028390   7.156485   5.784083
    24  C    8.934800  10.098250  10.356588   9.529802   8.268947
    25  H    9.248064  10.245577  10.423459   9.654705   8.563630
    26  H    8.818084  10.087589  10.408652   9.560748   8.200686
    27  H    9.969408  11.149511  11.432990  10.614120   9.349495
    28  C    5.647034   5.994605   5.570008   4.699131   4.217118
    29  C    4.429503   4.873270   4.695938   4.037767   3.445335
    30  C    3.887708   3.992071   3.784191   3.452526   3.279466
    31  C    4.778683   4.506737   3.948669   3.651927   3.941428
    32  C    5.925196   5.696274   4.947745   4.364268   4.629865
    33  C    6.275045   6.329343   5.661741   4.824807   4.728667
    34  H    6.297284   6.801101   6.421539   5.446125   4.779138
    35  H    3.105293   3.236772   3.363560   3.376899   3.191808
    36  H    4.827751   4.269096   3.688423   3.738342   4.324544
    37  H    7.280096   7.324992   6.568741   5.643568   5.568109
    38  S    4.220522   5.115896   5.346399   4.779419   3.761607
    39  C    7.071665   6.613081   5.692653   5.207703   5.756861
    40  H    6.918862   6.262653   5.307134   5.050195   5.821147
    41  H    7.900747   7.482546   6.654791   6.225794   6.698187
    42  H    7.546684   7.099501   6.045439   5.381740   5.946314
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144445   0.000000
     8  H    3.390323   2.486088   0.000000
     9  H    3.859491   4.298066   2.486011   0.000000
    10  H    1.083021   2.470941   4.287877   4.942467   0.000000
    11  I    3.033964   5.174214   5.987807   5.232048   3.064774
    12  C    3.856422   5.427865   4.680074   2.685802   4.724132
    13  O    4.216201   6.069234   5.706259   3.891635   4.877271
    14  O    4.805936   6.090966   4.849824   2.473208   5.758506
    15  C    3.831008   5.667648   7.118040   6.900692   3.274953
    16  C    3.899573   5.404849   7.006278   7.094497   3.265641
    17  C    5.244981   6.511565   8.314537   8.562603   4.468664
    18  C    6.246667   7.391688   9.075082   9.298775   5.569662
    19  C    5.819865   7.000641   9.016759   9.394003   4.891154
    20  C    7.521171   8.557530  10.359078  10.673350   6.766579
    21  H    6.200745   7.338355   8.793218   8.907840   5.682285
    22  C    7.171606   8.221335  10.308064  10.758073   6.220678
    23  H    5.398890   6.606212   8.673898   9.075320   4.418908
    24  C    7.929385   8.933724  10.926788  11.344826   7.050702
    25  H    8.340711   9.318710  11.026295  11.314867   7.646957
    26  H    7.767870   8.755265  10.935063  11.454139   6.764920
    27  H    8.986925   9.924100  11.959780  12.422962   8.088888
    28  C    4.770894   6.321272   6.869256   6.192682   4.866886
    29  C    3.694692   5.018334   5.705252   5.428949   3.812879
    30  C    3.539107   4.543735   4.700485   4.380205   3.999902
    31  C    4.523336   5.551307   5.126699   4.223354   5.150502
    32  C    5.439992   6.754463   6.391846   5.156115   5.978313
    33  C    5.521329   7.063244   7.149059   6.061907   5.832246
    34  H    5.279305   6.912733   7.719047   7.108677   5.176726
    35  H    3.084970   3.641454   3.837111   4.026645   3.605895
    36  H    4.856275   5.588858   4.703714   3.724615   5.625975
    37  H    6.451043   8.090944   8.163252   6.913082   6.719248
    38  S    3.429075   4.487236   5.921402   6.270770   3.060792
    39  C    6.686993   7.948340   7.207467   5.628547   7.325508
    40  H    6.725400   7.800146   6.735402   5.059882   7.486049
    41  H    7.540713   8.712913   8.024675   6.592087   8.118743
    42  H    7.029840   8.489446   7.769572   5.963791   7.653212
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.386122   0.000000
    13  O    2.800038   1.256570   0.000000
    14  O    4.588201   1.242281   2.244739   0.000000
    15  C    2.144546   5.391309   4.896524   6.535457   0.000000
    16  C    3.111481   5.966412   5.707288   7.017259   1.342234
    17  C    4.472750   7.449898   7.131779   8.496009   2.405418
    18  C    5.496301   8.231756   7.974147   9.175675   3.548936
    19  C    5.060217   8.259527   7.842529   9.384242   2.959554
    20  C    6.753215   9.596152   9.289545  10.552251   4.707548
    21  H    5.500008   7.897346   7.733816   8.738785   3.819529
    22  C    6.407217   9.623262   9.180814  10.737283   4.284813
    23  H    4.690862   7.943358   7.486346   9.119506   2.780071
    24  C    7.150046  10.229731   9.837560  11.271682   5.011109
    25  H    7.585416  10.270534  10.002906  11.158105   5.616321
    26  H    7.030510  10.315565   9.823400  11.468468   4.977184
    27  H    8.208331  11.307783  10.897282  12.348245   6.066758
    28  C    3.705621   4.918783   4.895635   5.555586   3.540410
    29  C    3.551626   4.672398   4.887766   5.353273   3.427200
    30  C    4.105195   4.170819   4.733159   4.615485   4.521363
    31  C    4.708933   3.921661   4.586360   4.030924   5.463209
    32  C    4.828406   4.198984   4.583098   4.278874   5.546941
    33  C    4.346028   4.686351   4.731109   5.059107   4.673371
    34  H    3.818860   5.635816   5.405410   6.378892   3.154941
    35  H    4.475903   4.413657   5.124166   4.845292   4.898818
    36  H    5.435036   4.001713   4.895382   3.825413   6.379175
    37  H    4.873015   5.279395   5.144525   5.605967   5.142011
    38  S    3.805482   5.737545   5.860744   6.599352   2.887793
    39  C    5.965772   4.689114   5.104354   4.402723   6.888666
    40  H    6.367974   4.530928   5.168392   3.994226   7.487901
    41  H    6.839624   5.777215   6.168820   5.482358   7.536157
    42  H    5.875763   4.584285   4.784095   4.306001   6.925541
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499199   0.000000
    18  C    2.525862   1.399428   0.000000
    19  C    2.512797   1.397823   2.404099   0.000000
    20  C    3.802268   2.423588   1.389146   2.776393   0.000000
    21  H    2.733599   2.153023   1.084803   3.389523   2.144421
    22  C    3.796164   2.425051   2.778095   1.391525   2.404259
    23  H    2.704932   2.146473   3.386387   1.084461   3.860810
    24  C    4.305005   2.806378   2.412739   2.411797   1.392800
    25  H    4.668224   3.402549   2.144167   3.861313   1.084942
    26  H    4.658300   3.403614   3.862958   2.146529   3.390270
    27  H    5.389660   3.891081   3.395838   3.396141   2.153310
    28  C    3.185034   4.153604   4.180448   5.464709   5.479321
    29  C    2.838199   3.986453   4.209028   5.259779   5.573472
    30  C    4.046157   5.267243   5.521000   6.482544   6.868936
    31  C    5.166174   6.390308   6.549488   7.643162   7.881516
    32  C    5.382058   6.516048   6.555726   7.803123   7.840084
    33  C    4.517592   5.507792   5.473159   6.798350   6.713077
    34  H    2.809593   3.502731   3.433256   4.789730   4.662685
    35  H    4.357320   5.567930   5.920543   6.680845   7.241959
    36  H    6.103855   7.359661   7.549137   8.582040   8.878653
    37  H    5.106015   5.951525   5.817970   7.203368   6.951528
    38  S    1.808893   2.750738   3.184982   3.904004   4.503483
    39  C    6.829564   7.945399   7.931716   9.226453   9.171837
    40  H    7.439012   8.641227   8.707417   9.902040   9.986135
    41  H    7.349863   8.329637   8.133787   9.660995   9.292396
    42  H    7.055057   8.175156   8.223061   9.397056   9.446717
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862879   0.000000
    23  H    4.285128   2.150372   0.000000
    24  C    3.392900   1.390483   3.394150   0.000000
    25  H    2.462700   3.389545   4.945732   2.152072   0.000000
    26  H    4.947742   1.084929   2.471596   2.150601   4.290068
    27  H    4.287689   2.152134   4.291703   1.084704   2.482234
    28  C    3.457992   6.515380   5.830849   6.526520   5.847520
    29  C    3.584074   6.406036   5.523354   6.543028   6.042266
    30  C    4.867416   7.664601   6.645411   7.836890   7.300887
    31  C    5.793966   8.813383   7.819077   8.923236   8.224789
    32  C    5.744259   8.912326   8.053390   8.933514   8.109626
    33  C    4.682533   7.834618   7.132880   7.802411   6.978636
    34  H    2.784533   5.739109   5.255651   5.691168   5.038762
    35  H    5.363388   7.876330   6.761163   8.126592   7.720782
    36  H    6.797469   9.773724   8.705225   9.910921   9.215608
    37  H    5.036502   8.150444   7.583788   8.044399   7.142113
    38  S    2.901431   5.038331   4.174301   5.288778   5.137741
    39  C    7.084551  10.315226   9.472456  10.295532   9.369071
    40  H    7.877274  11.046173  10.079260  11.088904  10.218501
    41  H    7.203230  10.657854  10.013549  10.497150   9.362971
    42  H    7.438854  10.488422   9.600532  10.515091   9.677215
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482275   0.000000
    28  C    7.508345   7.523722   0.000000
    29  C    7.367459   7.578277   1.395318   0.000000
    30  C    8.595958   8.868150   2.405915   1.391841   0.000000
    31  C    9.765945   9.941201   2.773909   2.411598   1.391300
    32  C    9.890288   9.922495   2.428349   2.811607   2.426020
    33  C    8.822395   8.769097   1.386817   2.409122   2.770758
    34  H    6.737314   6.662085   1.084786   2.154857   3.391794
    35  H    8.755076   9.154022   3.392709   2.152336   1.085036
    36  H   10.708321  10.930068   3.859451   3.389166   2.141239
    37  H    9.130364   8.958214   2.138011   3.388422   3.856665
    38  S    5.954666   6.330334   2.789343   1.782267   2.732350
    39  C   11.293865  11.259604   3.805078   4.315993   3.809922
    40  H   12.008230  12.076424   4.578820   4.825496   4.027281
    41  H   11.674306  11.409265   4.200650   4.808207   4.386540
    42  H   11.434304  11.475420   4.107487   4.820540   4.498879
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393146   0.000000
    33  C    2.392693   1.398534   0.000000
    34  H    3.858640   3.406650   2.144406   0.000000
    35  H    2.146813   3.402711   3.855327   4.293767   0.000000
    36  H    1.085662   2.148295   3.381480   4.944171   2.457369
    37  H    3.379949   2.151778   1.085995   2.456513   4.941121
    38  S    4.037042   4.592666   4.071302   2.948075   2.854168
    39  C    2.526769   1.504432   2.523041   4.666857   4.672485
    40  H    2.641895   2.155794   3.422323   5.529013   4.698543
    41  H    3.167859   2.151332   2.917758   4.976336   5.256807
    42  H    3.318704   2.155840   2.766153   4.824079   5.407434
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283977   0.000000
    38  S    4.873021   4.927155   0.000000
    39  C    2.734075   2.722895   6.096868   0.000000
    40  H    2.398972   3.768486   6.569973   1.091873   0.000000
    41  H    3.369656   2.928966   6.553143   1.095561   1.767537
    42  H    3.602548   2.634780   6.584876   1.093219   1.772770
                   41         42
    41  H    0.000000
    42  H    1.762525   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.711567   -1.955076    2.769388
      2          6           0       -3.044998   -1.561165    2.775109
      3          6           0       -3.640283   -1.110977    1.603277
      4          6           0       -2.927456   -1.036286    0.406300
      5          6           0       -1.584037   -1.402300    0.441431
      6          6           0       -0.972339   -1.876290    1.594414
      7          1           0       -1.240756   -2.322086    3.674766
      8          1           0       -3.623943   -1.614417    3.690770
      9          1           0       -4.681603   -0.809985    1.589701
     10          1           0        0.068788   -2.174438    1.584588
     11         53           0       -0.348125   -1.252794   -1.308437
     12          6           0       -3.643414   -0.603030   -0.878673
     13          8           0       -3.054148   -0.915080   -1.943735
     14          8           0       -4.731850   -0.017642   -0.752612
     15          6           0        1.738160   -0.921230   -0.938898
     16          6           0        2.230253   -0.228132    0.099876
     17          6           0        3.719543   -0.056807    0.116057
     18          6           0        4.302533    1.203862    0.287039
     19          6           0        4.557723   -1.159599   -0.071598
     20          6           0        5.682423    1.358764    0.246610
     21          1           0        3.669149    2.070726    0.442509
     22          6           0        5.940282   -1.005564   -0.105420
     23          1           0        4.117978   -2.144442   -0.184568
     24          6           0        6.507877    0.254148    0.050801
     25          1           0        6.115261    2.346189    0.368018
     26          1           0        6.573998   -1.874639   -0.247489
     27          1           0        7.585500    0.375544    0.026787
     28          6           0        0.316039    2.272176   -0.378334
     29          6           0        0.140792    1.557674    0.807283
     30          6           0       -1.065610    1.660156    1.493804
     31          6           0       -2.084479    2.467425    0.997879
     32          6           0       -1.932690    3.170292   -0.195349
     33          6           0       -0.715201    3.055854   -0.873967
     34          1           0        1.248279    2.195426   -0.927697
     35          1           0       -1.225822    1.090024    2.402971
     36          1           0       -3.023897    2.525011    1.539025
     37          1           0       -0.572394    3.589241   -1.809109
     38         16           0        1.436627    0.562948    1.519891
     39          6           0       -3.032536    4.043881   -0.734326
     40          1           0       -3.973094    3.866002   -0.209069
     41          1           0       -2.778273    5.103039   -0.616902
     42          1           0       -3.192704    3.864872   -1.800830
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2587529           0.1131058           0.1020832
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.4495601611 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.4128709808 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.4075156958 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.07D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.43D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999979    0.006432    0.000800    0.000188 Ang=   0.74 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38901603.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   1512.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.96D-15 for   1922    320.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   3590.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.83D-15 for   3601   3505.
 Error on total polarization charges =  0.06490
 SCF Done:  E(RwB97XD) =  -8316.25167489     A.U. after   14 cycles
            NFock= 14  Conv=0.63D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.36
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000016512    0.000004111   -0.000016848
      2        6          -0.000027528   -0.000009851   -0.000013433
      3        6          -0.000024918   -0.000063550    0.000022392
      4        6           0.000083088    0.000140525   -0.000009472
      5        6           0.000047693   -0.000073661   -0.000072785
      6        6          -0.000104819    0.000021674    0.000213484
      7        1           0.000000216    0.000009818    0.000003462
      8        1          -0.000013523    0.000004809   -0.000003692
      9        1          -0.000009743   -0.000007378   -0.000003229
     10        1          -0.000030803   -0.000005931    0.000084521
     11       53           0.000075678   -0.000000788   -0.000180879
     12        6           0.000018254   -0.000116263   -0.000131939
     13        8           0.000019038    0.000080679    0.000075574
     14        8           0.000003189    0.000050386    0.000004000
     15        6          -0.000069810    0.000076970   -0.000000065
     16        6          -0.000017697    0.000000024    0.000035960
     17        6          -0.000003678   -0.000044423    0.000043428
     18        6          -0.000016702    0.000026635   -0.000014863
     19        6           0.000015420    0.000008458   -0.000019786
     20        6           0.000000407   -0.000004361   -0.000002471
     21        1          -0.000003945   -0.000011759    0.000007742
     22        6          -0.000010513   -0.000013964    0.000000164
     23        1           0.000009297   -0.000003611   -0.000003488
     24        6           0.000000513   -0.000004187   -0.000002100
     25        1          -0.000002833   -0.000007077    0.000002614
     26        1          -0.000003644   -0.000003605    0.000003733
     27        1          -0.000001496   -0.000005073    0.000004271
     28        6          -0.000089278   -0.000118920   -0.000236747
     29        6          -0.000090836   -0.000102339    0.000070737
     30        6          -0.000007166   -0.000051119   -0.000076101
     31        6           0.000013525   -0.000094939   -0.000066631
     32        6           0.000149716    0.000338814    0.000585787
     33        6          -0.000011482   -0.000170238   -0.000131331
     34        1           0.000007878    0.000034616    0.000038834
     35        1           0.000047808    0.000028830    0.000016328
     36        1           0.000048113    0.000098521    0.000101337
     37        1           0.000037855    0.000125441    0.000091255
     38       16           0.000003206    0.000044693   -0.000124052
     39        6           0.000229882    0.000400260    0.000101931
     40        1          -0.000164418   -0.000162444   -0.000132940
     41        1          -0.000018415   -0.000232991   -0.000115431
     42        1          -0.000104039   -0.000186794   -0.000149270
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000585787 RMS     0.000104218

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000930077 RMS     0.000169831
 Search for a local minimum.
 Step number  17 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17
 DE= -8.25D-05 DEPred=-5.79D-05 R= 1.43D+00
 TightC=F SS=  1.41D+00  RLast= 1.17D-01 DXNew= 1.4142D-01 3.5245D-01
 Trust test= 1.43D+00 RLast= 1.17D-01 DXMaxT set to 1.41D-01
 ITU=  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00012   0.00442   0.00603   0.00870   0.01654
     Eigenvalues ---    0.01682   0.01704   0.01739   0.01760   0.01806
     Eigenvalues ---    0.01830   0.01842   0.01866   0.02082   0.02138
     Eigenvalues ---    0.02297   0.02307   0.02357   0.02420   0.02487
     Eigenvalues ---    0.02549   0.02577   0.02614   0.02671   0.02709
     Eigenvalues ---    0.02791   0.02870   0.02881   0.02910   0.02953
     Eigenvalues ---    0.02956   0.03544   0.05323   0.05655   0.06171
     Eigenvalues ---    0.06351   0.09085   0.10536   0.10696   0.11100
     Eigenvalues ---    0.11162   0.11179   0.11371   0.11584   0.11735
     Eigenvalues ---    0.11956   0.12192   0.12210   0.12235   0.12260
     Eigenvalues ---    0.12473   0.12583   0.12623   0.13347   0.14059
     Eigenvalues ---    0.14458   0.14541   0.17127   0.17972   0.18372
     Eigenvalues ---    0.18726   0.18790   0.18994   0.19281   0.19383
     Eigenvalues ---    0.19473   0.19538   0.19950   0.20239   0.20293
     Eigenvalues ---    0.20930   0.21880   0.24112   0.25252   0.26128
     Eigenvalues ---    0.28138   0.28282   0.28902   0.30277   0.32371
     Eigenvalues ---    0.32906   0.33629   0.34230   0.34354   0.34688
     Eigenvalues ---    0.35829   0.36036   0.36092   0.36106   0.36154
     Eigenvalues ---    0.36163   0.36251   0.36271   0.36289   0.36347
     Eigenvalues ---    0.36462   0.36571   0.37185   0.39954   0.42146
     Eigenvalues ---    0.42287   0.42491   0.42571   0.42855   0.46221
     Eigenvalues ---    0.47354   0.47392   0.47756   0.47797   0.48026
     Eigenvalues ---    0.48317   0.51586   0.51652   0.51694   0.55067
     Eigenvalues ---    0.58623   0.75504   0.79815   1.33543   3.44410
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    17   16
 RFO step:  Lambda=-1.28717775D-04.
 DidBck=T Rises=F RFO-DIIS coefs:   -2.00000    3.00000
 Iteration  1 RMS(Cart)=  0.10441360 RMS(Int)=  0.01071845
 Iteration  2 RMS(Cart)=  0.01431798 RMS(Int)=  0.00039885
 Iteration  3 RMS(Cart)=  0.00044651 RMS(Int)=  0.00001518
 Iteration  4 RMS(Cart)=  0.00000045 RMS(Int)=  0.00001518
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62749   0.00002  -0.00024   0.00036   0.00012   2.62761
    R2        2.62749   0.00001   0.00063  -0.00116  -0.00053   2.62695
    R3        2.04935  -0.00000   0.00001  -0.00000   0.00000   2.04935
    R4        2.62545  -0.00004   0.00060  -0.00101  -0.00041   2.62504
    R5        2.04968   0.00000   0.00003  -0.00004  -0.00001   2.04966
    R6        2.63646   0.00003  -0.00046   0.00074   0.00028   2.63674
    R7        2.04853   0.00001  -0.00007   0.00011   0.00004   2.04857
    R8        2.63207  -0.00007   0.00013   0.00016   0.00028   2.63235
    R9        2.89780   0.00002   0.00020  -0.00010   0.00009   2.89789
   R10        2.62407   0.00014  -0.00157   0.00295   0.00138   2.62546
   R11        4.05824   0.00012  -0.00342   0.00881   0.00539   4.06363
   R12        2.04661  -0.00004   0.00016  -0.00019  -0.00003   2.04658
   R13        4.05261  -0.00007  -0.00016  -0.01115  -0.01130   4.04130
   R14        2.37457  -0.00006   0.00051  -0.00109  -0.00058   2.37399
   R15        2.34757   0.00001  -0.00013   0.00062   0.00048   2.34806
   R16        2.53645  -0.00001   0.00210  -0.00413  -0.00203   2.53443
   R17        2.83308  -0.00003   0.00003  -0.00007  -0.00004   2.83304
   R18        3.41831  -0.00003  -0.00224   0.00277   0.00053   3.41884
   R19        2.64454  -0.00000   0.00022  -0.00028  -0.00006   2.64448
   R20        2.64150   0.00001   0.00013  -0.00004   0.00009   2.64159
   R21        2.62511  -0.00001  -0.00008   0.00023   0.00015   2.62525
   R22        2.04998  -0.00000  -0.00010   0.00014   0.00004   2.05002
   R23        2.62960  -0.00002   0.00005  -0.00013  -0.00008   2.62952
   R24        2.04933  -0.00000  -0.00011   0.00017   0.00006   2.04940
   R25        2.63201   0.00000   0.00001  -0.00009  -0.00007   2.63194
   R26        2.05024  -0.00000  -0.00001   0.00003   0.00002   2.05026
   R27        2.62763   0.00000  -0.00024   0.00050   0.00026   2.62789
   R28        2.05022  -0.00000   0.00000   0.00001   0.00001   2.05023
   R29        2.04979  -0.00000   0.00002  -0.00003  -0.00001   2.04978
   R30        2.63677   0.00000   0.00060   0.00133   0.00193   2.63870
   R31        2.62070  -0.00005  -0.00056  -0.00148  -0.00204   2.61866
   R32        2.04995  -0.00001   0.00027  -0.00049  -0.00021   2.04974
   R33        2.63020  -0.00007  -0.00102  -0.00071  -0.00173   2.62847
   R34        3.36800  -0.00011  -0.00044   0.00018  -0.00025   3.36774
   R35        2.62918  -0.00007   0.00088   0.00097   0.00184   2.63102
   R36        2.05042  -0.00001   0.00004  -0.00014  -0.00010   2.05032
   R37        2.63266  -0.00004  -0.00048  -0.00188  -0.00236   2.63030
   R38        2.05160  -0.00000  -0.00019   0.00012  -0.00008   2.05153
   R39        2.64285   0.00005   0.00094   0.00083   0.00177   2.64461
   R40        2.84296  -0.00001  -0.00128   0.00185   0.00057   2.84353
   R41        2.05223   0.00003  -0.00022   0.00066   0.00044   2.05267
   R42        2.06334   0.00014  -0.00220   0.00221   0.00001   2.06335
   R43        2.07031  -0.00026   0.00458  -0.00699  -0.00241   2.06790
   R44        2.06588   0.00015  -0.00212   0.00457   0.00244   2.06833
    A1        2.09128   0.00003   0.00011  -0.00037  -0.00026   2.09102
    A2        2.10458  -0.00001  -0.00041   0.00079   0.00038   2.10496
    A3        2.08733  -0.00002   0.00030  -0.00042  -0.00012   2.08721
    A4        2.09352  -0.00001   0.00061  -0.00105  -0.00044   2.09308
    A5        2.09608   0.00002  -0.00060   0.00117   0.00057   2.09665
    A6        2.09353  -0.00000  -0.00001  -0.00011  -0.00012   2.09341
    A7        2.12008  -0.00002  -0.00038   0.00080   0.00043   2.12050
    A8        2.10845   0.00001  -0.00041   0.00069   0.00027   2.10872
    A9        2.05465   0.00002   0.00078  -0.00148  -0.00070   2.05395
   A10        2.04553   0.00010  -0.00125   0.00227   0.00101   2.04654
   A11        2.08922   0.00008   0.00248  -0.00428  -0.00181   2.08741
   A12        2.14804  -0.00018  -0.00125   0.00213   0.00089   2.14892
   A13        2.13593  -0.00008   0.00258  -0.00497  -0.00239   2.13354
   A14        2.11325  -0.00062  -0.00021   0.00018  -0.00003   2.11322
   A15        2.03400   0.00071  -0.00238   0.00480   0.00242   2.03642
   A16        2.07923  -0.00000  -0.00167   0.00339   0.00171   2.08094
   A17        2.09805  -0.00007   0.00131  -0.00252  -0.00121   2.09685
   A18        2.10588   0.00008   0.00037  -0.00088  -0.00051   2.10536
   A19        2.01554   0.00093  -0.01290   0.03807   0.02517   2.04071
   A20        2.00550  -0.00002  -0.00111   0.00098  -0.00012   2.00537
   A21        2.04562   0.00002   0.00097  -0.00139  -0.00042   2.04520
   A22        2.23179  -0.00000   0.00007   0.00049   0.00057   2.23236
   A23        2.17713   0.00092  -0.00530   0.01800   0.01270   2.18983
   A24        2.01702  -0.00032  -0.00026   0.00180   0.00154   2.01856
   A25        2.30839   0.00064   0.00021  -0.00389  -0.00368   2.30472
   A26        1.95777  -0.00032   0.00006   0.00208   0.00214   1.95991
   A27        2.11543  -0.00006   0.00157  -0.00256  -0.00099   2.11444
   A28        2.09909   0.00005  -0.00111   0.00222   0.00111   2.10020
   A29        2.06839   0.00001  -0.00040   0.00025  -0.00015   2.06824
   A30        2.10681  -0.00001   0.00014   0.00001   0.00015   2.10696
   A31        2.08764  -0.00001   0.00024  -0.00048  -0.00024   2.08740
   A32        2.08868   0.00001  -0.00040   0.00050   0.00010   2.08878
   A33        2.10796  -0.00001   0.00025  -0.00018   0.00006   2.10802
   A34        2.07979   0.00001  -0.00043   0.00075   0.00032   2.08011
   A35        2.09541  -0.00001   0.00018  -0.00056  -0.00038   2.09503
   A36        2.09944  -0.00000   0.00004  -0.00003   0.00002   2.09946
   A37        2.08808  -0.00000   0.00010  -0.00028  -0.00019   2.08789
   A38        2.09566   0.00000  -0.00014   0.00031   0.00017   2.09583
   A39        2.09801  -0.00000  -0.00004   0.00014   0.00010   2.09810
   A40        2.08847  -0.00000  -0.00006   0.00010   0.00004   2.08850
   A41        2.09669   0.00000   0.00010  -0.00023  -0.00013   2.09656
   A42        2.08561   0.00000  -0.00001  -0.00015  -0.00016   2.08545
   A43        2.09803  -0.00000   0.00009  -0.00007   0.00001   2.09804
   A44        2.09953  -0.00000  -0.00008   0.00023   0.00015   2.09968
   A45        2.09399  -0.00009   0.00057  -0.00108  -0.00052   2.09348
   A46        2.09673   0.00005  -0.00112   0.00165   0.00053   2.09726
   A47        2.09212   0.00004   0.00033  -0.00023   0.00010   2.09222
   A48        2.08320   0.00006   0.00044  -0.00110  -0.00066   2.08254
   A49        2.13439   0.00020  -0.00374   0.00851   0.00477   2.13916
   A50        2.06472  -0.00027   0.00371  -0.00816  -0.00446   2.06026
   A51        2.09630   0.00003  -0.00071   0.00162   0.00092   2.09722
   A52        2.09739  -0.00005   0.00076  -0.00087  -0.00011   2.09728
   A53        2.08912   0.00002  -0.00020  -0.00053  -0.00073   2.08838
   A54        2.11559  -0.00005   0.00037  -0.00068  -0.00031   2.11528
   A55        2.07919   0.00002  -0.00057   0.00045  -0.00012   2.07907
   A56        2.08798   0.00003   0.00008   0.00040   0.00048   2.08846
   A57        2.05915   0.00002   0.00040  -0.00101  -0.00061   2.05854
   A58        2.11783   0.00012  -0.00088   0.00804   0.00716   2.12499
   A59        2.10610  -0.00014  -0.00058  -0.00596  -0.00653   2.09957
   A60        2.11784   0.00002  -0.00101   0.00214   0.00112   2.11896
   A61        2.08003   0.00001   0.00030  -0.00038  -0.00008   2.07995
   A62        2.08532  -0.00003   0.00070  -0.00174  -0.00104   2.08427
   A63        1.82265   0.00087  -0.00119   0.00185   0.00067   1.82332
   A64        1.94208   0.00000   0.00942  -0.01219  -0.00279   1.93929
   A65        1.93191   0.00008  -0.01399   0.02190   0.00790   1.93981
   A66        1.94071  -0.00013   0.00474  -0.01023  -0.00547   1.93523
   A67        1.88164   0.00009  -0.00589   0.01425   0.00833   1.88997
   A68        1.89275  -0.00012   0.01323  -0.02091  -0.00768   1.88507
   A69        1.87221   0.00010  -0.00807   0.00786  -0.00019   1.87202
    D1        0.01817  -0.00003   0.00043  -0.00179  -0.00136   0.01682
    D2       -3.13435  -0.00001   0.00050  -0.00094  -0.00044  -3.13478
    D3       -3.12560  -0.00002   0.00032  -0.00197  -0.00164  -3.12724
    D4        0.00507  -0.00000   0.00040  -0.00112  -0.00072   0.00434
    D5        0.00018   0.00000  -0.00082   0.00046  -0.00036  -0.00018
    D6        3.13358   0.00002  -0.00006  -0.00100  -0.00106   3.13252
    D7       -3.13926  -0.00001  -0.00071   0.00063  -0.00008  -3.13933
    D8       -0.00586   0.00000   0.00004  -0.00082  -0.00078  -0.00664
    D9       -0.00501   0.00000   0.00028   0.00148   0.00176  -0.00325
   D10        3.13070   0.00001  -0.00037   0.00279   0.00242   3.13312
   D11       -3.13569  -0.00001   0.00021   0.00063   0.00084  -3.13485
   D12        0.00002  -0.00000  -0.00044   0.00194   0.00150   0.00152
   D13       -0.02570   0.00004  -0.00053   0.00009  -0.00044  -0.02614
   D14        3.08615   0.00002  -0.00138   0.00450   0.00313   3.08928
   D15        3.12160   0.00003   0.00011  -0.00119  -0.00108   3.12052
   D16       -0.04973   0.00001  -0.00074   0.00323   0.00249  -0.04724
   D17        0.04500  -0.00007   0.00020  -0.00163  -0.00142   0.04358
   D18       -3.09431  -0.00007   0.00406  -0.00797  -0.00391  -3.09822
   D19       -3.06578  -0.00005   0.00101  -0.00608  -0.00507  -3.07085
   D20        0.07810  -0.00005   0.00487  -0.01243  -0.00756   0.07054
   D21       -2.80969  -0.00009   0.00034   0.02166   0.02201  -2.78768
   D22        0.30858   0.00006  -0.00228   0.02534   0.02307   0.33164
   D23        0.30034  -0.00011  -0.00055   0.02634   0.02579   0.32613
   D24       -2.86458   0.00004  -0.00317   0.03002   0.02685  -2.83773
   D25       -0.03284   0.00005   0.00048   0.00134   0.00181  -0.03102
   D26        3.11699   0.00004  -0.00028   0.00281   0.00252   3.11951
   D27        3.10657   0.00004  -0.00321   0.00741   0.00420   3.11076
   D28       -0.02679   0.00003  -0.00397   0.00888   0.00490  -0.02189
   D29        2.64553   0.00012   0.01070  -0.05095  -0.04025   2.60528
   D30       -0.49391   0.00013   0.01433  -0.05693  -0.04260  -0.53651
   D31       -0.55915   0.00068  -0.02047   0.07354   0.05307  -0.50608
   D32       -3.08283   0.00039  -0.01665   0.03385   0.01720  -3.06563
   D33        0.05720   0.00046  -0.01243   0.02661   0.01418   0.07138
   D34        2.25700   0.00003   0.01032  -0.00856   0.00176   2.25876
   D35       -0.85887   0.00005   0.00735  -0.00415   0.00319  -0.85568
   D36       -0.88334  -0.00003   0.00695  -0.00277   0.00418  -0.87915
   D37        2.28398  -0.00001   0.00397   0.00164   0.00562   2.28959
   D38       -0.88233   0.00019   0.00795  -0.02783  -0.01988  -0.90221
   D39        2.25774   0.00026   0.01206  -0.03488  -0.02282   2.23492
   D40       -3.09605   0.00001  -0.00182   0.00210   0.00028  -3.09576
   D41        0.03438   0.00002  -0.00345   0.00497   0.00152   0.03590
   D42        0.02027  -0.00001   0.00110  -0.00220  -0.00110   0.01917
   D43       -3.13249  -0.00000  -0.00053   0.00067   0.00013  -3.13236
   D44        3.10195  -0.00001   0.00189  -0.00241  -0.00052   3.10143
   D45       -0.04701  -0.00001   0.00116  -0.00197  -0.00080  -0.04781
   D46       -0.01461   0.00001  -0.00103   0.00192   0.00089  -0.01373
   D47        3.11962   0.00001  -0.00176   0.00237   0.00060   3.12022
   D48       -0.01375   0.00000  -0.00061   0.00128   0.00067  -0.01309
   D49        3.12733   0.00000  -0.00083   0.00188   0.00105   3.12838
   D50        3.13901  -0.00000   0.00101  -0.00158  -0.00056   3.13845
   D51       -0.00309  -0.00000   0.00080  -0.00098  -0.00018  -0.00328
   D52        0.00240  -0.00000   0.00048  -0.00072  -0.00024   0.00216
   D53        3.13661  -0.00000  -0.00018  -0.00016  -0.00034   3.13628
   D54       -3.13176  -0.00001   0.00122  -0.00118   0.00005  -3.13172
   D55        0.00245  -0.00000   0.00056  -0.00062  -0.00005   0.00240
   D56        0.00115   0.00000   0.00003  -0.00003   0.00000   0.00115
   D57       -3.13368   0.00000  -0.00002   0.00035   0.00032  -3.13336
   D58       -3.13993   0.00000   0.00025  -0.00063  -0.00038  -3.14031
   D59        0.00842  -0.00000   0.00020  -0.00025  -0.00006   0.00837
   D60        0.00448  -0.00000   0.00003  -0.00025  -0.00022   0.00427
   D61        3.13931  -0.00000   0.00009  -0.00063  -0.00054   3.13877
   D62       -3.12970  -0.00000   0.00069  -0.00081  -0.00012  -3.12981
   D63        0.00513  -0.00000   0.00075  -0.00119  -0.00044   0.00469
   D64       -0.01999  -0.00002   0.00193  -0.00300  -0.00105  -0.02104
   D65       -3.11568   0.00007  -0.00931   0.01667   0.00739  -3.10828
   D66       -3.13316  -0.00006   0.01048  -0.01647  -0.00601  -3.13917
   D67        0.05434   0.00003  -0.00076   0.00319   0.00243   0.05677
   D68        0.02148   0.00000   0.00297  -0.00425  -0.00129   0.02019
   D69       -3.11839  -0.00002   0.00837  -0.01276  -0.00444  -3.12283
   D70        3.13473   0.00005  -0.00557   0.00923   0.00366   3.13839
   D71       -0.00515   0.00002  -0.00018   0.00071   0.00051  -0.00463
   D72        0.00119  -0.00001  -0.00154   0.00185   0.00032   0.00150
   D73        3.11329   0.00005  -0.00726   0.01067   0.00340   3.11669
   D74        3.09871  -0.00008   0.00907  -0.01660  -0.00751   3.09120
   D75       -0.07237  -0.00002   0.00335  -0.00778  -0.00443  -0.07680
   D76       -0.69014   0.00026  -0.00481   0.04343   0.03862  -0.65151
   D77        2.49689   0.00033  -0.01586   0.06273   0.04688   2.54377
   D78        0.01678   0.00004  -0.00380   0.00664   0.00283   0.01961
   D79        3.12703   0.00003  -0.00796   0.01257   0.00457   3.13160
   D80       -3.09546  -0.00002   0.00187  -0.00213  -0.00025  -3.09572
   D81        0.01479  -0.00003  -0.00229   0.00380   0.00149   0.01628
   D82       -0.01539  -0.00005   0.00848  -0.01353  -0.00504  -0.02043
   D83        3.14147  -0.00022   0.05906  -0.09285  -0.03389   3.10758
   D84       -3.12548  -0.00004   0.01268  -0.01949  -0.00678  -3.13226
   D85        0.03137  -0.00021   0.06325  -0.09880  -0.03563  -0.00426
   D86       -0.00377   0.00003  -0.00808   0.01236   0.00429   0.00052
   D87        3.13610   0.00005  -0.01349   0.02091   0.00745  -3.13963
   D88        3.12267   0.00020  -0.05831   0.09125   0.03283  -3.12769
   D89       -0.02064   0.00022  -0.06372   0.09979   0.03598   0.01534
   D90       -0.21941  -0.00005   0.11593   0.13242   0.24834   0.02893
   D91        1.87256   0.00012   0.10539   0.15690   0.26232   2.13487
   D92       -2.33141   0.00020   0.08922   0.17446   0.26367  -2.06773
   D93        2.93786  -0.00023   0.16784   0.05094   0.21877  -3.12656
   D94       -1.25336  -0.00006   0.15730   0.07542   0.23274  -1.02062
   D95        0.82586   0.00003   0.14113   0.09298   0.23410   1.05996
         Item               Value     Threshold  Converged?
 Maximum Force            0.000930     0.000450     NO 
 RMS     Force            0.000170     0.000300     YES
 Maximum Displacement     0.639871     0.001800     NO 
 RMS     Displacement     0.111958     0.001200     NO 
 Predicted change in Energy=-8.555955D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.373936   -3.024074    2.204527
      2          6           0       -2.731591   -2.753254    2.334311
      3          6           0       -3.403001   -2.076883    1.323690
      4          6           0       -2.745145   -1.652508    0.168703
      5          6           0       -1.378176   -1.906451    0.083268
      6          6           0       -0.689657   -2.598616    1.071748
      7          1           0       -0.841771   -3.562994    2.980698
      8          1           0       -3.269257   -3.077241    3.218834
      9          1           0       -4.462943   -1.865015    1.406226
     10          1           0        0.369620   -2.799255    0.968928
     11         53           0       -0.228002   -1.236096   -1.605477
     12          6           0       -3.542320   -0.970663   -0.949874
     13          8           0       -2.988442   -0.983216   -2.077375
     14          8           0       -4.652184   -0.499433   -0.649802
     15          6           0        1.824173   -0.751692   -1.248560
     16          6           0        2.326875   -0.299007   -0.090510
     17          6           0        3.780450    0.067256   -0.112977
     18          6           0        4.222642    1.304699    0.368182
     19          6           0        4.722667   -0.815396   -0.648878
     20          6           0        5.564426    1.656812    0.293498
     21          1           0        3.507895    1.999844    0.795674
     22          6           0        6.067668   -0.465496   -0.717879
     23          1           0        4.395052   -1.785364   -1.006592
     24          6           0        6.493544    0.772666   -0.249469
     25          1           0        5.885908    2.625785    0.660734
     26          1           0        6.784235   -1.166542   -1.132793
     27          1           0        7.542044    1.045890   -0.300146
     28          6           0        0.117051    1.960669    0.226094
     29          6           0        0.132712    0.959178    1.198991
     30          6           0       -0.995280    0.757886    1.987529
     31          6           0       -2.126995    1.547857    1.804232
     32          6           0       -2.166977    2.533359    0.822110
     33          6           0       -1.023697    2.724593    0.037986
     34          1           0        0.988313    2.127968   -0.397951
     35          1           0       -1.006414   -0.031512    2.731782
     36          1           0       -3.001306    1.369987    2.422713
     37          1           0       -1.027982    3.488484   -0.734245
     38         16           0        1.576467   -0.030553    1.533658
     39          6           0       -3.398274    3.365015    0.584471
     40          1           0       -4.191706    3.102740    1.287234
     41          1           0       -3.181195    4.431919    0.694247
     42          1           0       -3.781132    3.214208   -0.429745
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390473   0.000000
     3  C    2.406273   1.389109   0.000000
     4  C    2.811760   2.429339   1.395301   0.000000
     5  C    2.397674   2.759711   2.380674   1.392980   0.000000
     6  C    1.390123   2.405717   2.774512   2.436318   1.389332
     7  H    1.084470   2.155206   3.393243   3.896166   3.380379
     8  H    2.150323   1.084635   2.147131   3.407031   3.844309
     9  H    3.394506   2.155897   1.084056   2.127781   3.356743
    10  H    2.148776   3.388790   3.857505   3.414258   2.153203
    11  I    4.361899   4.908326   4.400859   3.107591   2.150381
    12  C    4.343804   3.823713   2.532237   1.533496   2.574218
    13  O    5.010631   4.760461   3.596556   2.356270   2.848456
    14  O    5.026721   4.203965   2.818418   2.374095   3.638162
    15  C    5.226416   6.131737   5.974608   4.868138   3.655444
    16  C    5.137040   6.123003   6.163788   5.255906   4.042459
    17  C    6.441648   7.506742   7.633040   6.754282   5.526794
    18  C    7.309728   8.288185   8.396340   7.571983   6.462339
    19  C    7.084402   8.259581   8.456291   7.558930   6.240731
    20  C    8.585080   9.614443   9.768138   8.945175   7.806457
    21  H    7.145410   7.993155   8.041081   7.268650   6.296058
    22  C    8.394299   9.590447   9.821311   8.936482   7.626191
    23  H    6.717657   7.930164   8.144006   7.237499   5.876446
    24  C    9.073840  10.208387  10.418078   9.560843   8.321800
    25  H    9.327890  10.295446  10.432565   9.645774   8.581465
    26  H    9.007990  10.251313  10.518688   9.630117   8.285603
    27  H   10.115962  11.265941  11.497067  10.645536   9.403916
    28  C    5.566409   5.897493   5.467843   4.609827   4.148581
    29  C    4.375772   4.824452   4.662025   4.020504   3.426288
    30  C    3.807058   3.932320   3.778057   3.490008   3.297198
    31  C    4.650794   4.375623   3.872705   3.646834   3.931246
    32  C    5.781441   5.527551   4.799340   4.275827   4.569465
    33  C    6.153352   6.180358   5.510744   4.705261   4.644812
    34  H    6.236718   6.717833   6.318897   5.343389   4.701955
    35  H    3.060801   3.246861   3.451071   3.495739   3.266226
    36  H    4.690811   4.132999   3.640071   3.779107   4.340806
    37  H    7.153285   7.160840   6.391332   5.494885   5.467750
    38  S    4.256302   5.158828   5.387638   4.813540   3.788474
    39  C    6.895142   6.398408   5.491877   5.076906   5.667482
    40  H    6.805814   6.125437   5.239453   5.094706   5.870049
    41  H    7.819141   7.383676   6.542927   6.122629   6.618089
    42  H    7.186804   6.659741   5.586874   5.011619   5.679659
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144120   0.000000
     8  H    3.390192   2.487037   0.000000
     9  H    3.858463   4.298253   2.485946   0.000000
    10  H    1.083003   2.469409   4.287281   4.941427   0.000000
    11  I    3.039263   5.179205   5.992748   5.234560   3.070535
    12  C    3.856795   5.427940   4.678713   2.683023   4.725339
    13  O    4.220297   6.070218   5.702072   3.884224   4.884111
    14  O    4.803325   6.089761   4.850147   2.475455   5.755692
    15  C    3.887710   5.735616   7.163017   6.914853   3.350446
    16  C    3.967179   5.488738   7.070151   7.127006   3.347312
    17  C    5.337817   6.641872   8.407568   8.602044   4.584884
    18  C    6.313600   7.494528   9.135435   9.303978   5.661194
    19  C    5.952619   7.189304   9.162205   9.471039   5.049952
    20  C    7.604465   8.689464  10.440441  10.685951   6.877409
    21  H    6.232294   7.391826   8.807854   8.879423   5.736736
    22  C    7.308516   8.426999  10.464086  10.833478   6.384317
    23  H    5.552940   6.817827   8.846740   9.181074   4.597255
    24  C    8.044223   9.112561  11.052746  11.390491   7.193439
    25  H    8.408409   9.431060  11.085370  11.305828   7.743092
    26  H    7.922746   8.989981  11.120258  11.551342   6.944802
    27  H    9.106339  10.114055  12.094117  12.470155   8.236465
    28  C    4.706696   6.246442   6.767874   6.083166   4.824156
    29  C    3.653816   4.957230   5.652065   5.398060   3.772913
    30  C    3.492588   4.436210   4.625504   4.386594   3.943826
    31  C    4.449237   5.399692   4.969647   4.154847   5.082146
    32  C    5.346210   6.601606   6.199850   4.995832   5.907001
    33  C    5.432937   6.944523   6.987247   5.896185   5.772425
    34  H    5.226490   6.866697   7.635591   6.993937   5.150599
    35  H    3.073446   3.544071   3.825461   4.131153   3.558305
    36  H    4.787341   5.413801   4.525864   3.692541   5.555107
    37  H    6.358369   7.972378   7.984917   6.711223   6.662564
    38  S    3.455955   4.518842   5.966839   6.313157   3.072639
    39  C    6.568024   7.763692   6.961262   5.400186   7.234851
    40  H    6.694493   7.649960   6.540195   4.976576   7.465960
    41  H    7.468513   8.638252   7.922675   6.465382   8.060622
    42  H    6.752823   8.136426   7.290849   5.443726   7.439541
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.388948   0.000000
    13  O    2.811879   1.256264   0.000000
    14  O    4.585780   1.242538   2.245006   0.000000
    15  C    2.138565   5.379257   4.888946   6.508867   0.000000
    16  C    3.114588   5.969679   5.715625   7.004302   1.341161
    17  C    4.471462   7.443160   7.126026   8.468686   2.405669
    18  C    5.491740   8.198120   7.950788   9.113381   3.548979
    19  C    5.059762   8.271923   7.844104   9.380174   2.960565
    20  C    6.747389   9.559415   9.259716  10.484194   4.708326
    21  H    5.494885   7.847061   7.704249   8.655789   3.819000
    22  C    6.404461   9.626052   9.172208  10.720122   4.286115
    23  H    4.693932   7.979275   7.503733   9.145130   2.781447
    24  C    7.145143  10.210207   9.814908  11.225229   5.012472
    25  H    7.578241  10.218609   9.963745  11.069592   5.616978
    26  H    7.028495  10.330032   9.819932  11.466037   4.978727
    27  H    8.202741  11.285023  10.870462  12.296726   6.068347
    28  C    3.700408   4.833901   4.859683   5.437361   3.527857
    29  C    3.579718   4.674159   4.924334   5.332992   3.431999
    30  C    4.180237   4.254836   4.850524   4.680739   4.549771
    31  C    4.794026   3.991389   4.713311   4.073114   5.497199
    32  C    4.884833   4.160488   4.631212   4.188151   5.568529
    33  C    4.361325   4.579765   4.699237   4.902379   4.674411
    34  H    3.775509   5.516590   5.321138   6.227509   3.116832
    35  H    4.568235   4.568086   5.287927   4.994567   4.937003
    36  H    5.541588   4.140734   5.078240   3.957332   6.423785
    37  H    4.870387   5.123708   5.063942   5.389384   5.135991
    38  S    3.816230   5.766603   5.897925   6.616905   2.884811
    39  C    6.001393   4.601420   5.114734   4.246137   6.897915
    40  H    6.550131   4.692436   5.428027   4.115798   7.581404
    41  H    6.792383   5.658749   6.086274   5.318694   7.463111
    42  H    5.814833   4.223826   4.578364   3.820770   6.915075
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499178   0.000000
    18  C    2.525115   1.399398   0.000000
    19  C    2.513613   1.397868   2.404005   0.000000
    20  C    3.801898   2.423733   1.389225   2.776408   0.000000
    21  H    2.732187   2.152866   1.084822   3.389392   2.144568
    22  C    3.796689   2.425098   2.777993   1.391481   2.404232
    23  H    2.706626   2.146738   3.386476   1.084495   3.860861
    24  C    4.305216   2.806620   2.412789   2.411944   1.392763
    25  H    4.667493   3.402595   2.144133   3.861339   1.084952
    26  H    4.659081   3.403675   3.862864   2.146518   3.390217
    27  H    5.389868   3.891317   3.395891   3.396304   2.153279
    28  C    3.176428   4.137690   4.160092   5.448285   5.456260
    29  C    2.839048   3.977785   4.187739   5.256559   5.550687
    30  C    4.058569   5.262765   5.490719   6.490052   6.834292
    31  C    5.180532   6.384809   6.514542   7.649875   7.839142
    32  C    5.389794   6.505993   6.522491   7.800331   7.798869
    33  C    4.514975   5.492181   5.445107   6.784099   6.678982
    34  H    2.788633   3.481922   3.424269   4.761487   4.651978
    35  H    4.375809   5.569244   5.891951   6.698187   7.209133
    36  H    6.123017   7.356565   7.510711   8.594785   8.831058
    37  H    5.100446   5.933953   5.792522   7.183358   6.918896
    38  S    1.809172   2.752910   3.184883   3.908711   4.504333
    39  C    6.830665   7.930683   7.897471   9.216652   9.128670
    40  H    7.480772   8.644653   8.653257   9.928059   9.912635
    41  H    7.303173   8.256294   8.043794   9.581718   9.184100
    42  H    7.054467   8.196412   8.267001   9.412774   9.502001
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862795   0.000000
    23  H    4.285209   2.150128   0.000000
    24  C    3.392991   1.390620   3.394175   0.000000
    25  H    2.462713   3.389636   4.945792   2.152148   0.000000
    26  H    4.947665   1.084936   2.471247   2.150649   4.290160
    27  H    4.287797   2.152341   4.291692   1.084698   2.482367
    28  C    3.438572   6.495168   5.818383   6.503628   5.823315
    29  C    3.554928   6.397483   5.528531   6.526332   6.013864
    30  C    4.820950   7.661667   6.669975   7.815809   7.252598
    31  C    5.742253   8.807221   7.845266   8.895634   8.165546
    32  C    5.699957   8.897982   8.065715   8.902413   8.055032
    33  C    4.651309   7.812519   7.126970   7.771844   6.938315
    34  H    2.790959   5.712116   5.224030   5.671548   5.035382
    35  H    5.315440   7.882331   6.799065   8.110729   7.671673
    36  H    6.738967   9.771316   8.741996   9.881778   9.146812
    37  H    5.013071   8.122960   7.569475   8.011494   7.105778
    38  S    2.897852   5.042766   4.180509   5.291725   5.137063
    39  C    7.042973  10.294319   9.475961  10.259815   9.313877
    40  H    7.793706  11.045702  10.143353  11.043788  10.108327
    41  H    7.118230  10.560315   9.947210  10.386592   9.245301
    42  H    7.490410  10.517705   9.600962  10.562320   9.746130
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482424   0.000000
    28  C    7.488482   7.499618   0.000000
    29  C    7.361974   7.559969   1.396338   0.000000
    30  C    8.600040   8.843206   2.405540   1.390927   0.000000
    31  C    9.767503   9.908113   2.774289   2.412289   1.392275
    32  C    9.881048   9.886208   2.428990   2.812233   2.425568
    33  C    8.802014   8.735232   1.385738   2.408714   2.769379
    34  H    6.707198   6.643180   1.084674   2.156003   3.391502
    35  H    8.770259   9.133976   3.392556   2.151400   1.084982
    36  H   10.715989  10.894091   3.859818   3.389444   2.142007
    37  H    9.102683   8.921886   2.137187   3.388510   3.855553
    38  S    5.959974   6.333220   2.793669   1.782133   2.727914
    39  C   11.276857  11.218353   3.802385   4.316660   3.813145
    40  H   12.023085  12.017956   4.582109   4.827342   4.025654
    41  H   11.575432  11.289015   4.147851   4.826663   4.466466
    42  H   11.459155  11.529645   4.146964   4.801679   4.431445
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.391897   0.000000
    33  C    2.391987   1.399468   0.000000
    34  H    3.858923   3.407161   2.143405   0.000000
    35  H    2.147197   3.401811   3.853953   4.293893   0.000000
    36  H    1.085622   2.147433   3.381245   4.944466   2.457502
    37  H    3.379013   2.152165   1.086226   2.455512   4.940059
    38  S    4.034875   4.592746   4.072924   2.955715   2.847240
    39  C    2.531014   1.504731   2.519406   4.662358   4.676359
    40  H    2.635901   2.154080   3.426353   5.533771   4.696417
    41  H    3.265152   2.156273   2.828505   4.887318   5.366883
    42  H    3.240918   2.153182   2.839357   4.891680   5.313098
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283506   0.000000
    38  S    4.869079   4.930533   0.000000
    39  C    2.741688   2.715242   6.097449   0.000000
    40  H    2.389309   3.774165   6.568870   1.091878   0.000000
    41  H    3.520707   2.750815   6.576747   1.094285   1.771859
    42  H    3.485082   2.783484   6.564091   1.094512   1.768902
                   41         42
    41  H    0.000000
    42  H    1.762414   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.857491   -1.653877    2.890416
      2          6           0       -3.179371   -1.231859    2.801244
      3          6           0       -3.715261   -0.888083    1.566633
      4          6           0       -2.954505   -0.951189    0.398672
      5          6           0       -1.623691   -1.342970    0.524509
      6          6           0       -1.071532   -1.710713    1.745217
      7          1           0       -1.431799   -1.937584    3.846643
      8          1           0       -3.795451   -1.179487    3.692386
      9          1           0       -4.746263   -0.564696    1.479263
     10          1           0       -0.038851   -2.030565    1.809725
     11         53           0       -0.318794   -1.405905   -1.183536
     12          6           0       -3.609000   -0.628108   -0.949981
     13          8           0       -3.003506   -1.080241   -1.953551
     14          8           0       -4.670514    0.017255   -0.925622
     15          6           0        1.754832   -1.017955   -0.832775
     16          6           0        2.246924   -0.240918    0.143325
     17          6           0        3.732429   -0.039655    0.126016
     18          6           0        4.290148    1.241829    0.197176
     19          6           0        4.591924   -1.135413    0.005111
     20          6           0        5.665788    1.422060    0.125913
     21          1           0        3.640052    2.104189    0.299887
     22          6           0        5.970208   -0.955580   -0.059797
     23          1           0        4.172608   -2.134921   -0.030784
     24          6           0        6.512476    0.323661   -0.002257
     25          1           0        6.078419    2.424490    0.170528
     26          1           0        6.620782   -1.819270   -0.148566
     27          1           0        7.586816    0.465355   -0.050095
     28          6           0        0.301105    2.181031   -0.518227
     29          6           0        0.150724    1.580599    0.733423
     30          6           0       -1.031774    1.768400    1.441312
     31          6           0       -2.053290    2.546354    0.903054
     32          6           0       -1.928419    3.130891   -0.353967
     33          6           0       -0.732149    2.933825   -1.052976
     34          1           0        1.216604    2.041837   -1.083032
     35          1           0       -1.172442    1.289461    2.404647
     36          1           0       -2.972757    2.674032    1.465953
     37          1           0       -0.608308    3.380684   -2.035253
     38         16           0        1.450846    0.639857    1.508461
     39          6           0       -3.041101    3.938105   -0.965981
     40          1           0       -3.894441    4.008688   -0.288467
     41          1           0       -2.707520    4.952554   -1.204883
     42          1           0       -3.386612    3.481738   -1.898885
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2603880           0.1129039           0.1017042
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3358.8456563708 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3358.8088497133 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3358.8034829442 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.65D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999271    0.037920    0.004265    0.000872 Ang=   4.37 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38341875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.09D-14 for    420.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.04D-15 for   2319    724.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.09D-14 for    420.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.01D-14 for   2612   2555.
 Error on total polarization charges =  0.06472
 SCF Done:  E(RwB97XD) =  -8316.25169440     A.U. after   16 cycles
            NFock= 16  Conv=0.51D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000055016    0.000021161   -0.000040391
      2        6          -0.000062513    0.000062578   -0.000045746
      3        6          -0.000018801   -0.000073403    0.000063292
      4        6           0.000233604    0.000637227   -0.000088253
      5        6          -0.000082152   -0.000556313    0.000281303
      6        6           0.000454987    0.000283485   -0.000569926
      7        1          -0.000010517   -0.000002429    0.000022828
      8        1           0.000014745   -0.000050485    0.000019368
      9        1          -0.000015773    0.000003361    0.000092524
     10        1          -0.000038239   -0.000035307   -0.000072943
     11       53          -0.000420713    0.000165421    0.000299436
     12        6           0.000053952   -0.000152410   -0.000207293
     13        8           0.000170444   -0.000109782   -0.000070575
     14        8          -0.000155787    0.000038679    0.000247833
     15        6           0.000050606    0.000164816    0.000212513
     16        6           0.000081246    0.000350606    0.000523603
     17        6           0.000135036   -0.000256109   -0.000082583
     18        6          -0.000043229    0.000011093    0.000079124
     19        6           0.000002583   -0.000025820   -0.000055743
     20        6          -0.000053544   -0.000003105    0.000004240
     21        1           0.000005837    0.000024167   -0.000044691
     22        6           0.000025896    0.000072740    0.000023533
     23        1           0.000024114    0.000001446    0.000001852
     24        6          -0.000029590   -0.000083478   -0.000037871
     25        1          -0.000009938   -0.000015098   -0.000012344
     26        1          -0.000008197   -0.000012416    0.000022283
     27        1          -0.000000681   -0.000010796   -0.000011191
     28        6           0.000468448   -0.000699585    0.000174325
     29        6           0.000201179    0.000493618   -0.000079540
     30        6          -0.000695420    0.000247206    0.000340288
     31        6           0.000117206   -0.000458772    0.000292286
     32        6           0.000511093    0.000627731   -0.001437039
     33        6          -0.000507248    0.000156342    0.000185225
     34        1           0.000114457   -0.000051869   -0.000000907
     35        1          -0.000004469    0.000152403    0.000055391
     36        1          -0.000040699   -0.000028814    0.000005652
     37        1          -0.000016803   -0.000091573    0.000027160
     38       16          -0.000280580   -0.000404824   -0.000809320
     39        6          -0.000129707   -0.000428430    0.000391612
     40        1          -0.000247992    0.000232611    0.000054980
     41        1           0.000089642   -0.000047577    0.000126642
     42        1           0.000172531   -0.000148300    0.000119061
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001437039 RMS     0.000269846

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002470969 RMS     0.000342511
 Search for a local minimum.
 Step number  18 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18
 DE= -1.95D-05 DEPred=-8.56D-05 R= 2.28D-01
 Trust test= 2.28D-01 RLast= 6.14D-01 DXMaxT set to 1.41D-01
 ITU=  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00015   0.00455   0.00594   0.00868   0.01313
     Eigenvalues ---    0.01658   0.01714   0.01740   0.01759   0.01796
     Eigenvalues ---    0.01826   0.01856   0.01938   0.02096   0.02166
     Eigenvalues ---    0.02304   0.02323   0.02359   0.02420   0.02487
     Eigenvalues ---    0.02547   0.02582   0.02620   0.02702   0.02715
     Eigenvalues ---    0.02804   0.02869   0.02882   0.02912   0.02956
     Eigenvalues ---    0.03029   0.03719   0.05170   0.05655   0.06291
     Eigenvalues ---    0.06981   0.09077   0.10541   0.10697   0.11154
     Eigenvalues ---    0.11169   0.11180   0.11386   0.11585   0.11765
     Eigenvalues ---    0.12133   0.12199   0.12233   0.12240   0.12432
     Eigenvalues ---    0.12504   0.12602   0.12801   0.13464   0.14025
     Eigenvalues ---    0.14474   0.14675   0.17127   0.18312   0.18510
     Eigenvalues ---    0.18769   0.18880   0.19105   0.19283   0.19413
     Eigenvalues ---    0.19485   0.19535   0.19925   0.20290   0.20852
     Eigenvalues ---    0.21675   0.22826   0.24222   0.25256   0.26088
     Eigenvalues ---    0.28138   0.28575   0.28890   0.30647   0.32425
     Eigenvalues ---    0.32907   0.33479   0.34245   0.34413   0.34715
     Eigenvalues ---    0.35829   0.36037   0.36092   0.36107   0.36154
     Eigenvalues ---    0.36188   0.36253   0.36271   0.36289   0.36347
     Eigenvalues ---    0.36462   0.36584   0.37196   0.40004   0.42174
     Eigenvalues ---    0.42297   0.42491   0.42585   0.42869   0.47290
     Eigenvalues ---    0.47380   0.47719   0.47754   0.47842   0.48026
     Eigenvalues ---    0.48540   0.51589   0.51693   0.51753   0.55146
     Eigenvalues ---    0.58626   0.76433   0.80467   1.33723   3.49682
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    18   17   16
 RFO step:  Lambda=-7.84795442D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.90430    0.17212   -0.07642
 Iteration  1 RMS(Cart)=  0.02829785 RMS(Int)=  0.00013446
 Iteration  2 RMS(Cart)=  0.00036154 RMS(Int)=  0.00000141
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000141
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62761   0.00006  -0.00001  -0.00000  -0.00001   2.62761
    R2        2.62695   0.00002   0.00004   0.00023   0.00026   2.62721
    R3        2.04935   0.00002  -0.00000   0.00003   0.00003   2.04938
    R4        2.62504   0.00001   0.00002   0.00001   0.00003   2.62506
    R5        2.04966   0.00002   0.00000   0.00003   0.00003   2.04970
    R6        2.63674   0.00016  -0.00002   0.00021   0.00020   2.63693
    R7        2.04857   0.00002  -0.00000   0.00002   0.00002   2.04859
    R8        2.63235  -0.00023  -0.00003  -0.00020  -0.00023   2.63212
    R9        2.89789  -0.00012  -0.00001  -0.00008  -0.00009   2.89780
   R10        2.62546  -0.00047  -0.00009  -0.00065  -0.00074   2.62472
   R11        4.06363  -0.00056  -0.00043  -0.00129  -0.00172   4.06191
   R12        2.04658  -0.00002  -0.00000  -0.00023  -0.00023   2.04635
   R13        4.04130  -0.00013   0.00109   0.00243   0.00352   4.04482
   R14        2.37399   0.00014   0.00004   0.00012   0.00016   2.37416
   R15        2.34806   0.00021  -0.00004  -0.00003  -0.00007   2.34798
   R16        2.53443  -0.00032   0.00014   0.00034   0.00048   2.53491
   R17        2.83304  -0.00001   0.00000  -0.00021  -0.00020   2.83283
   R18        3.41884  -0.00050   0.00001  -0.00281  -0.00280   3.41604
   R19        2.64448  -0.00001  -0.00000  -0.00001  -0.00001   2.64447
   R20        2.64159   0.00003  -0.00001  -0.00013  -0.00014   2.64145
   R21        2.62525  -0.00006  -0.00001  -0.00012  -0.00013   2.62513
   R22        2.05002  -0.00000  -0.00000   0.00000   0.00000   2.05002
   R23        2.62952  -0.00002   0.00001   0.00001   0.00002   2.62953
   R24        2.04940  -0.00001  -0.00000  -0.00002  -0.00002   2.04937
   R25        2.63194   0.00002   0.00001   0.00005   0.00006   2.63200
   R26        2.05026  -0.00002  -0.00000  -0.00004  -0.00004   2.05022
   R27        2.62789  -0.00008  -0.00002  -0.00014  -0.00016   2.62773
   R28        2.05023  -0.00001  -0.00000  -0.00003  -0.00003   2.05020
   R29        2.04978  -0.00000   0.00000  -0.00001  -0.00001   2.04978
   R30        2.63870  -0.00046  -0.00020  -0.00085  -0.00105   2.63765
   R31        2.61866   0.00040   0.00021   0.00072   0.00093   2.61959
   R32        2.04974   0.00008   0.00001   0.00009   0.00010   2.04984
   R33        2.62847   0.00047   0.00019   0.00065   0.00084   2.62931
   R34        3.36774  -0.00008   0.00004  -0.00045  -0.00042   3.36732
   R35        2.63102  -0.00041  -0.00020  -0.00085  -0.00105   2.62997
   R36        2.05032  -0.00007   0.00001  -0.00010  -0.00009   2.05022
   R37        2.63030   0.00039   0.00024   0.00106   0.00129   2.63160
   R38        2.05153   0.00004   0.00001   0.00003   0.00004   2.05157
   R39        2.64461  -0.00034  -0.00019  -0.00086  -0.00105   2.64356
   R40        2.84353  -0.00022  -0.00002  -0.00040  -0.00042   2.84311
   R41        2.05267  -0.00008  -0.00004  -0.00011  -0.00015   2.05252
   R42        2.06335   0.00016   0.00006   0.00030   0.00036   2.06371
   R43        2.06790  -0.00002   0.00011  -0.00025  -0.00013   2.06777
   R44        2.06833  -0.00014  -0.00018  -0.00004  -0.00021   2.06811
    A1        2.09102   0.00000   0.00002   0.00028   0.00030   2.09132
    A2        2.10496  -0.00002  -0.00003  -0.00025  -0.00028   2.10468
    A3        2.08721   0.00002   0.00000  -0.00003  -0.00002   2.08718
    A4        2.09308   0.00003   0.00003   0.00018   0.00021   2.09329
    A5        2.09665  -0.00006  -0.00004  -0.00031  -0.00035   2.09630
    A6        2.09341   0.00003   0.00001   0.00012   0.00013   2.09355
    A7        2.12050  -0.00008  -0.00003  -0.00027  -0.00030   2.12020
    A8        2.10872  -0.00005  -0.00002  -0.00036  -0.00038   2.10835
    A9        2.05395   0.00012   0.00005   0.00063   0.00068   2.05462
   A10        2.04654  -0.00022  -0.00006  -0.00039  -0.00046   2.04608
   A11        2.08741   0.00015   0.00011   0.00030   0.00041   2.08782
   A12        2.14892   0.00007  -0.00005  -0.00004  -0.00010   2.14882
   A13        2.13354   0.00047   0.00016   0.00116   0.00133   2.13487
   A14        2.11322   0.00045   0.00001  -0.00143  -0.00143   2.11180
   A15        2.03642  -0.00092  -0.00017   0.00027   0.00009   2.03651
   A16        2.08094  -0.00021  -0.00012  -0.00087  -0.00099   2.07995
   A17        2.09685   0.00015   0.00008   0.00014   0.00022   2.09707
   A18        2.10536   0.00006   0.00004   0.00074   0.00078   2.10615
   A19        2.04071  -0.00247  -0.00208  -0.00770  -0.00978   2.03093
   A20        2.00537  -0.00010   0.00004  -0.00001   0.00003   2.00541
   A21        2.04520  -0.00019   0.00002  -0.00028  -0.00027   2.04493
   A22        2.23236   0.00029  -0.00006   0.00029   0.00023   2.23259
   A23        2.18983  -0.00215  -0.00108  -0.00334  -0.00442   2.18541
   A24        2.01856   0.00054  -0.00014  -0.00054  -0.00069   2.01787
   A25        2.30472  -0.00132   0.00035   0.00027   0.00062   2.30533
   A26        1.95991   0.00079  -0.00021   0.00028   0.00008   1.95998
   A27        2.11444  -0.00016   0.00005  -0.00069  -0.00063   2.11380
   A28        2.10020   0.00012  -0.00008   0.00025   0.00017   2.10037
   A29        2.06824   0.00004   0.00002   0.00044   0.00046   2.06870
   A30        2.10696  -0.00004  -0.00002  -0.00023  -0.00025   2.10671
   A31        2.08740   0.00003   0.00002   0.00007   0.00009   2.08749
   A32        2.08878   0.00000   0.00000   0.00015   0.00015   2.08893
   A33        2.10802  -0.00004  -0.00001  -0.00033  -0.00034   2.10769
   A34        2.08011   0.00004  -0.00002   0.00030   0.00028   2.08039
   A35        2.09503  -0.00000   0.00003   0.00003   0.00006   2.09509
   A36        2.09946   0.00001  -0.00000  -0.00008  -0.00008   2.09938
   A37        2.08789  -0.00001   0.00002   0.00007   0.00009   2.08798
   A38        2.09583   0.00000  -0.00001   0.00001  -0.00001   2.09582
   A39        2.09810   0.00000  -0.00001   0.00003   0.00002   2.09813
   A40        2.08850  -0.00001  -0.00000  -0.00006  -0.00006   2.08845
   A41        2.09656   0.00000   0.00001   0.00002   0.00003   2.09659
   A42        2.08545   0.00002   0.00002   0.00017   0.00019   2.08564
   A43        2.09804  -0.00000  -0.00000  -0.00005  -0.00006   2.09798
   A44        2.09968  -0.00002  -0.00001  -0.00012  -0.00013   2.09955
   A45        2.09348  -0.00001   0.00003  -0.00016  -0.00013   2.09335
   A46        2.09726  -0.00009  -0.00002  -0.00019  -0.00021   2.09704
   A47        2.09222   0.00010  -0.00002   0.00034   0.00032   2.09253
   A48        2.08254   0.00013   0.00005   0.00077   0.00082   2.08336
   A49        2.13916  -0.00078  -0.00036  -0.00159  -0.00195   2.13720
   A50        2.06026   0.00066   0.00033   0.00103   0.00136   2.06162
   A51        2.09722  -0.00013  -0.00007  -0.00073  -0.00080   2.09642
   A52        2.09728   0.00012  -0.00001   0.00017   0.00016   2.09744
   A53        2.08838   0.00000   0.00008   0.00059   0.00066   2.08904
   A54        2.11528   0.00002   0.00002   0.00015   0.00017   2.11544
   A55        2.07907  -0.00001   0.00003   0.00012   0.00014   2.07921
   A56        2.08846  -0.00001  -0.00005  -0.00027  -0.00032   2.08814
   A57        2.05854   0.00008   0.00005   0.00029   0.00034   2.05888
   A58        2.12499  -0.00069  -0.00066  -0.00207  -0.00274   2.12226
   A59        2.09957   0.00061   0.00064   0.00178   0.00241   2.10199
   A60        2.11896  -0.00008  -0.00008  -0.00034  -0.00042   2.11854
   A61        2.07995   0.00004  -0.00000   0.00014   0.00014   2.08009
   A62        2.08427   0.00004   0.00008   0.00020   0.00028   2.08456
   A63        1.82332  -0.00142  -0.00003   0.00101   0.00098   1.82430
   A64        1.93929   0.00050   0.00003   0.00130   0.00133   1.94062
   A65        1.93981  -0.00021  -0.00040  -0.00046  -0.00085   1.93895
   A66        1.93523  -0.00032   0.00040  -0.00097  -0.00056   1.93467
   A67        1.88997  -0.00015  -0.00065  -0.00019  -0.00083   1.88913
   A68        1.88507  -0.00002   0.00040  -0.00055  -0.00016   1.88491
   A69        1.87202   0.00021   0.00022   0.00086   0.00108   1.87310
    D1        0.01682   0.00000   0.00012  -0.00037  -0.00025   0.01657
    D2       -3.13478  -0.00000   0.00003  -0.00055  -0.00052  -3.13531
    D3       -3.12724  -0.00001   0.00015  -0.00029  -0.00014  -3.12738
    D4        0.00434  -0.00002   0.00006  -0.00047  -0.00041   0.00393
    D5       -0.00018  -0.00003   0.00006  -0.00106  -0.00100  -0.00118
    D6        3.13252  -0.00001   0.00010   0.00083   0.00093   3.13344
    D7       -3.13933  -0.00002   0.00003  -0.00114  -0.00111  -3.14045
    D8       -0.00664   0.00000   0.00007   0.00074   0.00082  -0.00582
    D9       -0.00325   0.00001  -0.00018   0.00013  -0.00005  -0.00329
   D10        3.13312   0.00000  -0.00022   0.00015  -0.00007   3.13305
   D11       -3.13485   0.00002  -0.00009   0.00032   0.00023  -3.13462
   D12        0.00152   0.00001  -0.00013   0.00034   0.00021   0.00172
   D13       -0.02614   0.00001   0.00006   0.00151   0.00157  -0.02458
   D14        3.08928  -0.00007  -0.00026  -0.00388  -0.00415   3.08513
   D15        3.12052   0.00002   0.00010   0.00149   0.00159   3.12211
   D16       -0.04724  -0.00007  -0.00022  -0.00390  -0.00412  -0.05137
   D17        0.04358  -0.00003   0.00013  -0.00297  -0.00284   0.04073
   D18       -3.09822   0.00014   0.00027   0.00222   0.00249  -3.09573
   D19       -3.07085   0.00006   0.00046   0.00262   0.00308  -3.06777
   D20        0.07054   0.00023   0.00060   0.00782   0.00841   0.07896
   D21       -2.78768   0.00009  -0.00211   0.00057  -0.00155  -2.78923
   D22        0.33164   0.00006  -0.00215   0.00068  -0.00147   0.33017
   D23        0.32613  -0.00000  -0.00245  -0.00516  -0.00762   0.31851
   D24       -2.83773  -0.00003  -0.00249  -0.00505  -0.00754  -2.84527
   D25       -0.03102   0.00004  -0.00019   0.00280   0.00261  -0.02841
   D26        3.11951   0.00002  -0.00023   0.00090   0.00067   3.12018
   D27        3.11076  -0.00012  -0.00032  -0.00218  -0.00251   3.10826
   D28       -0.02189  -0.00015  -0.00037  -0.00407  -0.00444  -0.02633
   D29        2.60528  -0.00030   0.00358   0.00266   0.00624   2.61152
   D30       -0.53651  -0.00014   0.00371   0.00758   0.01129  -0.52522
   D31       -0.50608  -0.00077  -0.00456  -0.00959  -0.01414  -0.52023
   D32       -3.06563  -0.00025  -0.00122  -0.00733  -0.00856  -3.07419
   D33        0.07138  -0.00047  -0.00104  -0.00425  -0.00529   0.06609
   D34        2.25876  -0.00013  -0.00043  -0.00178  -0.00221   2.25655
   D35       -0.85568  -0.00013  -0.00049  -0.00145  -0.00195  -0.85763
   D36       -0.87915   0.00004  -0.00058  -0.00426  -0.00483  -0.88398
   D37        2.28959   0.00005  -0.00064  -0.00393  -0.00457   2.28502
   D38       -0.90221   0.00050   0.00170   0.00457   0.00627  -0.89593
   D39        2.23492   0.00029   0.00188   0.00758   0.00946   2.24438
   D40       -3.09576   0.00001   0.00002   0.00030   0.00032  -3.09544
   D41        0.03590  -0.00003  -0.00006  -0.00044  -0.00050   0.03540
   D42        0.01917   0.00000   0.00008  -0.00002   0.00006   0.01923
   D43       -3.13236  -0.00003   0.00000  -0.00077  -0.00076  -3.13312
   D44        3.10143   0.00001   0.00000  -0.00004  -0.00004   3.10139
   D45       -0.04781  -0.00001   0.00005  -0.00006  -0.00001  -0.04783
   D46       -0.01373   0.00001  -0.00006   0.00029   0.00023  -0.01349
   D47        3.12022  -0.00001  -0.00001   0.00027   0.00026   3.12048
   D48       -0.01309  -0.00001  -0.00005  -0.00020  -0.00025  -0.01333
   D49        3.12838  -0.00002  -0.00008  -0.00035  -0.00043   3.12795
   D50        3.13845   0.00002   0.00003   0.00055   0.00058   3.13902
   D51       -0.00328   0.00002  -0.00000   0.00040   0.00040  -0.00288
   D52        0.00216  -0.00002   0.00001  -0.00035  -0.00034   0.00183
   D53        3.13628  -0.00002   0.00004  -0.00032  -0.00029   3.13599
   D54       -3.13172  -0.00000  -0.00004  -0.00033  -0.00037  -3.13208
   D55        0.00240  -0.00000  -0.00001  -0.00030  -0.00031   0.00208
   D56        0.00115   0.00001  -0.00000   0.00015   0.00015   0.00131
   D57       -3.13336   0.00001  -0.00003  -0.00005  -0.00008  -3.13344
   D58       -3.14031   0.00001   0.00003   0.00030   0.00033  -3.13998
   D59        0.00837   0.00001   0.00000   0.00010   0.00010   0.00846
   D60        0.00427   0.00001   0.00002   0.00012   0.00014   0.00441
   D61        3.13877   0.00001   0.00005   0.00032   0.00037   3.13915
   D62       -3.12981   0.00001  -0.00001   0.00010   0.00009  -3.12972
   D63        0.00469   0.00001   0.00002   0.00030   0.00032   0.00502
   D64       -0.02104  -0.00005   0.00005  -0.00164  -0.00159  -0.02263
   D65       -3.10828  -0.00035  -0.00047  -0.00647  -0.00694  -3.11522
   D66       -3.13917   0.00007   0.00031  -0.00074  -0.00044  -3.13961
   D67        0.05677  -0.00024  -0.00021  -0.00558  -0.00579   0.05098
   D68        0.02019   0.00000   0.00005  -0.00060  -0.00055   0.01965
   D69       -3.12283   0.00006   0.00021   0.00053   0.00075  -3.12208
   D70        3.13839  -0.00011  -0.00021  -0.00150  -0.00170   3.13669
   D71       -0.00463  -0.00005  -0.00004  -0.00037  -0.00041  -0.00504
   D72        0.00150   0.00005   0.00001   0.00212   0.00213   0.00363
   D73        3.11669   0.00001  -0.00014   0.00335   0.00321   3.11990
   D74        3.09120   0.00030   0.00049   0.00666   0.00715   3.09835
   D75       -0.07680   0.00026   0.00034   0.00789   0.00823  -0.06857
   D76       -0.65151   0.00076  -0.00357   0.00842   0.00484  -0.64667
   D77        2.54377   0.00048  -0.00408   0.00365  -0.00043   2.54334
   D78        0.01961  -0.00001  -0.00017  -0.00039  -0.00056   0.01905
   D79        3.13160  -0.00003  -0.00023  -0.00056  -0.00079   3.13080
   D80       -3.09572   0.00003  -0.00002  -0.00161  -0.00163  -3.09735
   D81        0.01628   0.00001  -0.00008  -0.00178  -0.00187   0.01441
   D82       -0.02043  -0.00003   0.00027  -0.00180  -0.00153  -0.02196
   D83        3.10758   0.00002   0.00174  -0.00221  -0.00046   3.10711
   D84       -3.13226  -0.00001   0.00033  -0.00163  -0.00130  -3.13357
   D85       -0.00426   0.00004   0.00180  -0.00204  -0.00024  -0.00450
   D86        0.00052   0.00004  -0.00020   0.00228   0.00208   0.00260
   D87       -3.13963  -0.00002  -0.00037   0.00115   0.00078  -3.13885
   D88       -3.12769  -0.00001  -0.00166   0.00272   0.00107  -3.12662
   D89        0.01534  -0.00007  -0.00182   0.00159  -0.00023   0.01511
   D90        0.02893   0.00002  -0.02672   0.00128  -0.02544   0.00350
   D91        2.13487   0.00002  -0.02779   0.00162  -0.02617   2.10870
   D92       -2.06773  -0.00007  -0.02751   0.00176  -0.02575  -2.09348
   D93       -3.12656   0.00008  -0.02521   0.00085  -0.02436   3.13226
   D94       -1.02062   0.00007  -0.02628   0.00118  -0.02510  -1.04572
   D95        1.05996  -0.00001  -0.02600   0.00133  -0.02467   1.03529
         Item               Value     Threshold  Converged?
 Maximum Force            0.002471     0.000450     NO 
 RMS     Force            0.000343     0.000300     NO 
 Maximum Displacement     0.101751     0.001800     NO 
 RMS     Displacement     0.028295     0.001200     NO 
 Predicted change in Energy=-3.937128D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.333042   -3.039060    2.187467
      2          6           0       -2.690555   -2.777700    2.336641
      3          6           0       -3.378195   -2.093677    1.342191
      4          6           0       -2.736568   -1.652147    0.184382
      5          6           0       -1.369788   -1.899067    0.079500
      6          6           0       -0.664545   -2.596961    1.051473
      7          1           0       -0.788712   -3.583689    2.951138
      8          1           0       -3.215413   -3.115375    3.223755
      9          1           0       -4.438284   -1.889322    1.440406
     10          1           0        0.394244   -2.790975    0.933339
     11         53           0       -0.244970   -1.198339   -1.612833
     12          6           0       -3.551301   -0.966981   -0.919347
     13          8           0       -3.008203   -0.962216   -2.052236
     14          8           0       -4.662815   -0.510272   -0.603504
     15          6           0        1.812013   -0.725391   -1.257070
     16          6           0        2.314194   -0.283416   -0.094370
     17          6           0        3.771623    0.067131   -0.109393
     18          6           0        4.224133    1.298810    0.376928
     19          6           0        4.706760   -0.824058   -0.643367
     20          6           0        5.569736    1.637185    0.309017
     21          1           0        3.514499    2.000452    0.802320
     22          6           0        6.055619   -0.487906   -0.705196
     23          1           0        4.370747   -1.789596   -1.005216
     24          6           0        6.492025    0.744614   -0.231880
     25          1           0        5.899621    2.601980    0.679719
     26          1           0        6.766809   -1.195357   -1.118440
     27          1           0        7.543499    1.007105   -0.277352
     28          6           0        0.109455    1.975907    0.221708
     29          6           0        0.120773    0.975543    1.195028
     30          6           0       -1.010094    0.774792    1.980367
     31          6           0       -2.140984    1.563460    1.790691
     32          6           0       -2.177512    2.547490    0.805991
     33          6           0       -1.031125    2.739470    0.027597
     34          1           0        0.983430    2.142179   -0.398901
     35          1           0       -1.022810   -0.012248    2.727016
     36          1           0       -3.018014    1.386333    2.405561
     37          1           0       -1.032470    3.502326   -0.745558
     38         16           0        1.561706   -0.018542    1.527770
     39          6           0       -3.410305    3.375329    0.564228
     40          1           0       -4.214450    3.094834    1.247809
     41          1           0       -3.201867    4.440949    0.699557
     42          1           0       -3.774506    3.241966   -0.459139
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390469   0.000000
     3  C    2.406428   1.389125   0.000000
     4  C    2.811719   2.429240   1.395405   0.000000
     5  C    2.396761   2.758824   2.380328   1.392859   0.000000
     6  C    1.390260   2.406043   2.775195   2.436760   1.388941
     7  H    1.084485   2.155048   3.393268   3.896144   3.379631
     8  H    2.150125   1.084652   2.147242   3.407068   3.843446
     9  H    3.394485   2.155692   1.084065   2.128306   3.356759
    10  H    2.148930   3.389015   3.858067   3.414652   2.153219
    11  I    4.360555   4.906487   4.398965   3.105477   2.149471
    12  C    4.343557   3.823748   2.532581   1.533447   2.574000
    13  O    5.009444   4.760160   3.597114   2.356321   2.847172
    14  O    5.027094   4.204223   2.818359   2.373830   3.638581
    15  C    5.206656   6.115542   5.963776   4.860684   3.645242
    16  C    5.109079   6.097441   6.143618   5.240355   4.026448
    17  C    6.401687   7.472342   7.608948   6.737861   5.507788
    18  C    7.278555   8.262647   8.380698   7.562842   6.450336
    19  C    7.028446   8.210812   8.421452   7.534854   6.213100
    20  C    8.546589   9.583052   9.749474   8.934759   7.791967
    21  H    7.128391   7.980450   8.035084   7.266303   6.291659
    22  C    8.334758   9.538946   9.786069   8.913437   7.598934
    23  H    6.654893   7.874412   8.102400   7.207494   5.843145
    24  C    9.022256  10.164831  10.390132   9.543829   8.300248
    25  H    9.295485  10.270222  10.419497   9.639850   8.571114
    26  H    8.940684  10.192307  10.477728   9.603133   8.254361
    27  H   10.061797  11.220230  11.468267  10.628480   9.381890
    28  C    5.576281   5.908450   5.475463   4.611293   4.150158
    29  C    4.383554   4.826353   4.656666   4.011304   3.424844
    30  C    3.833099   3.946021   3.774027   3.477974   3.300333
    31  C    4.689711   4.409735   3.886707   3.643498   3.938529
    32  C    5.816455   5.564508   4.823855   4.282043   4.577344
    33  C    6.176375   6.206816   5.531383   4.713748   4.651173
    34  H    6.237033   6.722096   6.324369   5.345607   4.700869
    35  H    3.090137   3.252921   3.434811   3.477244   3.269529
    36  H    4.740338   4.177458   3.656632   3.774283   4.349835
    37  H    7.175145   7.189431   6.416881   5.507933   5.474445
    38  S    4.235363   5.133123   5.361273   4.790461   3.771938
    39  C    6.935007   6.443544   5.524154   5.086622   5.676084
    40  H    6.841793   6.163965   5.256318   5.084176   5.864819
    41  H    7.852192   7.419594   6.568516   6.132514   6.628482
    42  H    7.239929   6.725156   5.645435   5.044183   5.701142
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144242   0.000000
     8  H    3.390353   2.486466   0.000000
     9  H    3.859162   4.297972   2.485750   0.000000
    10  H    1.082881   2.469674   4.287291   4.942006   0.000000
    11  I    3.038209   5.178357   5.990922   5.232936   3.070517
    12  C    3.856725   5.427680   4.679072   2.684379   4.725117
    13  O    4.218783   6.068938   5.702202   3.886284   4.882076
    14  O    4.804101   6.090159   4.850716   2.475835   5.756504
    15  C    3.868525   5.713375   7.145966   6.906325   3.327852
    16  C    3.941869   5.458475   7.043188   7.108476   3.321181
    17  C    5.303261   6.594846   8.370000   8.580919   4.545630
    18  C    6.287385   7.456137   9.106937   9.291537   5.630629
    19  C    5.904792   7.122937   9.108544   9.439742   4.995253
    20  C    7.572680   8.641076  10.404872  10.671306   6.839890
    21  H    6.217932   7.370052   8.793563   8.876050   5.719347
    22  C    7.259105   8.354491  10.406358  10.802295   6.327724
    23  H    5.498725   6.744741   8.785882   9.142760   4.535784
    24  C    8.001851   9.048478  11.003422  11.366874   7.144303
    25  H    8.381852   9.389123  11.056405  11.297023   7.710866
    26  H    7.867530   8.907945  11.053772  11.514486   6.882250
    27  H    9.062397  10.046107  12.041875  12.446008   8.185538
    28  C    4.711551   6.258243   6.781459   6.091565   4.828115
    29  C    3.660617   4.969676   5.655217   5.390053   3.785489
    30  C    3.514394   4.470767   4.641426   4.375106   3.972798
    31  C    4.476094   5.446872   5.009946   4.161970   5.111119
    32  C    5.367933   6.642422   6.244266   5.019848   5.927002
    33  C    5.446118   6.970523   7.018956   5.918655   5.782549
    34  H    5.222916   6.866499   7.641714   7.002217   5.143735
    35  H    3.101054   3.586115   3.831926   4.104173   3.598144
    36  H    4.820685   5.474355   4.579714   3.698460   5.591140
    37  H    6.369144   7.996036   8.019641   6.741504   6.667822
    38  S    3.439665   4.501191   5.940337   6.285486   3.066383
    39  C    6.591271   7.810123   7.017143   5.435162   7.254940
    40  H    6.710954   7.696732   6.593112   4.992896   7.482092
    41  H    7.489594   8.676851   7.966792   6.492297   8.080061
    42  H    6.785785   8.193566   7.368316   5.511714   7.464172
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.386189   0.000000
    13  O    2.807897   1.256349   0.000000
    14  O    4.583616   1.242499   2.245176   0.000000
    15  C    2.140426   5.379364   4.891100   6.511284   0.000000
    16  C    3.113219   5.962539   5.711559   6.999238   1.341416
    17  C    4.471550   7.439800   7.127428   8.468606   2.405270
    18  C    5.492520   8.201921   7.957371   9.122054   3.547627
    19  C    5.059602   8.263907   7.843765   9.374912   2.960731
    20  C    6.748667   9.564720   9.268950  10.495206   4.706896
    21  H    5.495346   7.854637   7.711778   8.668825   3.817035
    22  C    6.405149   9.621241   9.175639  10.718940   4.285926
    23  H    4.692934   7.965106   7.498648   9.132540   2.782640
    24  C    7.146272  10.211296   9.822490  11.231354   5.011431
    25  H    7.579855  10.228119   9.975790  11.085929   5.615254
    26  H    7.029187  10.322556   9.822280  11.461710   4.978964
    27  H    8.204129  11.287327  10.879653  12.304588   6.067233
    28  C    3.683340   4.833604   4.850070   5.443953   3.518877
    29  C    3.569820   4.661342   4.908169   5.322131   3.430197
    30  C    4.170101   4.230821   4.824056   4.655120   4.549267
    31  C    4.775603   3.966917   4.679657   4.048724   5.491254
    32  C    4.859698   4.149168   4.601906   4.184892   5.557362
    33  C    4.337671   4.581023   4.683697   4.914090   4.662516
    34  H    3.760539   5.522818   5.320142   6.241590   3.105794
    35  H    4.565757   4.538804   5.261698   4.958833   4.941430
    36  H    5.524292   4.108223   5.038624   3.918795   6.418988
    37  H    4.844437   5.133168   5.054014   5.412996   5.121163
    38  S    3.810431   5.747239   5.881413   6.597635   2.884029
    39  C    5.973055   4.590918   5.081522   4.246207   6.885175
    40  H    6.509331   4.651309   5.367027   4.077399   7.562195
    41  H    6.774360   5.655851   6.066634   5.324183   7.460458
    42  H    5.788346   4.239911   4.560737   3.858656   6.898247
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499070   0.000000
    18  C    2.524565   1.399395   0.000000
    19  C    2.513576   1.397793   2.404266   0.000000
    20  C    3.801313   2.423498   1.389156   2.776595   0.000000
    21  H    2.731453   2.152919   1.084823   3.389594   2.144600
    22  C    3.796471   2.424806   2.778072   1.391490   2.404313
    23  H    2.706960   2.146831   3.386749   1.084482   3.861037
    24  C    4.304652   2.806167   2.412698   2.411893   1.392792
    25  H    4.666906   3.402430   2.144107   3.861504   1.084930
    26  H    4.658984   3.403408   3.862925   2.146476   3.390267
    27  H    5.389300   3.890862   3.395786   3.396206   2.153270
    28  C    3.172589   4.143009   4.172904   5.451914   5.471473
    29  C    2.838771   3.981888   4.196588   5.258282   5.560034
    30  C    4.058969   5.266185   5.499341   6.490201   6.843339
    31  C    5.178129   6.388133   6.525602   7.649606   7.852133
    32  C    5.385174   6.510170   6.536387   7.801357   7.816360
    33  C    4.510418   5.497868   5.460336   6.787654   6.698178
    34  H    2.783376   3.487643   3.437345   4.766708   4.668015
    35  H    4.378281   5.571185   5.896796   6.696751   7.213113
    36  H    6.121288   7.359651   7.521417   8.593830   8.843522
    37  H    5.094708   5.940083   5.809246   7.187962   6.941182
    38  S    1.807688   2.751614   3.185651   3.905644   4.504564
    39  C    6.825691   7.935870   7.914017   9.218453   9.150268
    40  H    7.472430   8.647910   8.671438   9.925837   9.936617
    41  H    7.305947   8.271290   8.069857   9.595317   9.217083
    42  H    7.045115   8.194264   8.273639   9.407357   9.512111
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862877   0.000000
    23  H    4.285418   2.150163   0.000000
    24  C    3.392987   1.390534   3.394126   0.000000
    25  H    2.462859   3.389649   4.945948   2.152153   0.000000
    26  H    4.947730   1.084918   2.471244   2.150577   4.290123
    27  H    4.287805   2.152183   4.291581   1.084696   2.482327
    28  C    3.454278   6.502799   5.817471   6.516059   5.841897
    29  C    3.566796   6.401166   5.527147   6.533165   6.025439
    30  C    4.833423   7.663613   6.666577   7.821556   7.264603
    31  C    5.757806   8.810327   7.839817   8.904502   8.183160
    32  C    5.718238   8.904031   8.060427   8.915627   8.078303
    33  C    4.670015   7.821437   7.124561   7.787462   6.962715
    34  H    2.805232   5.721736   5.224977   5.685570   5.054084
    35  H    5.323775   7.881020   6.795512   8.111760   7.677607
    36  H    6.754351   9.773454   8.735773   9.889831   9.164090
    37  H    5.032542   8.134162   7.567471   8.030372   7.134138
    38  S    2.901037   5.040010   4.176526   5.290258   5.138465
    39  C    7.063985  10.302415   9.470184  10.276702   9.342704
    40  H    7.818746  11.050999  10.131111  11.060815  10.141995
    41  H    7.146758  10.581492   9.953412  10.416429   9.285433
    42  H    7.500815  10.516837   9.589576  10.568353   9.761932
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482240   0.000000
    28  C    7.494883   7.513497   0.000000
    29  C    7.364423   7.567414   1.395783   0.000000
    30  C    8.600250   8.849588   2.406024   1.391373   0.000000
    31  C    9.768464   9.918444   2.774220   2.411640   1.391720
    32  C    9.884999   9.901740   2.428644   2.811491   2.425795
    33  C    8.809315   8.753185   1.386229   2.408569   2.770146
    34  H    6.715977   6.658653   1.084728   2.155418   3.391873
    35  H    8.767293   9.134930   3.392839   2.151859   1.084932
    36  H   10.715711  10.903550   3.859777   3.389119   2.141615
    37  H    9.112410   8.943858   2.137651   3.388286   3.856243
    38  S    5.956544   6.331845   2.791533   1.781911   2.729171
    39  C   11.282561  11.238441   3.803211   4.315715   3.811726
    40  H   12.024680  12.038858   4.582689   4.825800   4.023324
    41  H   11.595151  11.322920   4.155673   4.826434   4.459265
    42  H   11.456170  11.537976   4.141451   4.800640   4.436227
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.392581   0.000000
    33  C    2.392339   1.398913   0.000000
    34  H    3.858911   3.406993   2.144083   0.000000
    35  H    2.147061   3.402342   3.854722   4.293939   0.000000
    36  H    1.085643   2.147872   3.381334   4.944479   2.457682
    37  H    3.379433   2.151775   1.086149   2.456426   4.940758
    38  S    4.035067   4.592083   4.071844   2.952148   2.849202
    39  C    2.529478   1.504509   2.520474   4.664031   4.674769
    40  H    2.634215   2.154973   3.427647   5.535085   4.693461
    41  H    3.255148   2.155416   2.838781   4.899761   5.356290
    42  H    3.247694   2.152497   2.831176   4.883761   5.321027
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283616   0.000000
    38  S    4.870115   4.928922   0.000000
    39  C    2.738705   2.717677   6.096529   0.000000
    40  H    2.385545   3.776845   6.567759   1.092067   0.000000
    41  H    3.503560   2.770496   6.577584   1.094214   1.771421
    42  H    3.496021   2.769221   6.561545   1.094399   1.768862
                   41         42
    41  H    0.000000
    42  H    1.762966   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.801107   -1.743926    2.860721
      2          6           0       -3.126360   -1.326971    2.803653
      3          6           0       -3.682426   -0.948961    1.588101
      4          6           0       -2.938445   -0.972291    0.407803
      5          6           0       -1.604575   -1.361943    0.502771
      6          6           0       -1.031480   -1.761967    1.703063
      7          1           0       -1.360115   -2.053863    3.801770
      8          1           0       -3.729319   -1.305515    3.705013
      9          1           0       -4.716385   -0.629125    1.526218
     10          1           0        0.003342   -2.078514    1.742724
     11         53           0       -0.325343   -1.360832   -1.224594
     12          6           0       -3.615076   -0.617693   -0.921817
     13          8           0       -3.019219   -1.034566   -1.946310
     14          8           0       -4.682524    0.015562   -0.863969
     15          6           0        1.751513   -0.984414   -0.869065
     16          6           0        2.241747   -0.231853    0.127288
     17          6           0        3.728278   -0.038438    0.122325
     18          6           0        4.291637    1.238628    0.222500
     19          6           0        4.582689   -1.135991   -0.016191
     20          6           0        5.668452    1.413278    0.162214
     21          1           0        3.645109    2.101987    0.338488
     22          6           0        5.962184   -0.961724   -0.069753
     23          1           0        4.158674   -2.132419   -0.074869
     24          6           0        6.510302    0.313307    0.016537
     25          1           0        6.085862    2.412471    0.228967
     26          1           0        6.608998   -1.826690   -0.172285
     27          1           0        7.585572    0.450473   -0.022791
     28          6           0        0.292009    2.194547   -0.486249
     29          6           0        0.142370    1.573078    0.754555
     30          6           0       -1.041547    1.744349    1.465136
     31          6           0       -2.065762    2.525226    0.937783
     32          6           0       -1.942412    3.129868   -0.310607
     33          6           0       -0.744424    2.951236   -1.010516
     34          1           0        1.208913    2.068145   -1.051884
     35          1           0       -1.179781    1.251069    2.421506
     36          1           0       -2.986633    2.639811    1.501243
     37          1           0       -0.621545    3.414332   -1.985279
     38         16           0        1.444068    0.618213    1.508893
     39          6           0       -3.060763    3.939618   -0.908219
     40          1           0       -3.924340    3.973055   -0.240592
     41          1           0       -2.740837    4.967145   -1.106060
     42          1           0       -3.386298    3.510572   -1.860929
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2606503           0.1129899           0.1020401
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3361.3606067789 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3361.3237802146 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3361.3184076199 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.09D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.61D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999943   -0.010433   -0.001708   -0.001203 Ang=  -1.22 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38256123.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.27D-14 for    856.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.54D-15 for   2429    134.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.20D-14 for    856.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.61D-14 for   2424   2412.
 Error on total polarization charges =  0.06482
 SCF Done:  E(RwB97XD) =  -8316.25174359     A.U. after   15 cycles
            NFock= 15  Conv=0.43D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000028765    0.000018438    0.000000665
      2        6          -0.000008013    0.000051253   -0.000008129
      3        6          -0.000002072    0.000010206   -0.000032097
      4        6           0.000019570    0.000040724   -0.000037782
      5        6          -0.000009083    0.000037414    0.000057834
      6        6           0.000096764    0.000032233   -0.000269959
      7        1          -0.000008437    0.000000749    0.000005838
      8        1           0.000002854   -0.000010948    0.000008503
      9        1           0.000011100    0.000006208    0.000027669
     10        1           0.000019494    0.000020036   -0.000086602
     11       53          -0.000037091   -0.000061169    0.000219193
     12        6           0.000031252    0.000076499    0.000003170
     13        8           0.000065086   -0.000084837   -0.000132745
     14        8          -0.000175220   -0.000019592    0.000083418
     15        6          -0.000053009    0.000025173   -0.000174850
     16        6           0.000084476   -0.000069752    0.000184112
     17        6          -0.000018535   -0.000005033   -0.000004500
     18        6           0.000055356   -0.000006847    0.000033829
     19        6           0.000016598    0.000010610   -0.000000959
     20        6          -0.000024643    0.000014286    0.000010421
     21        1           0.000000970    0.000004216   -0.000023475
     22        6           0.000025662    0.000009823    0.000009262
     23        1          -0.000006933    0.000005996    0.000011045
     24        6           0.000004699   -0.000024426   -0.000020348
     25        1           0.000004594   -0.000000226   -0.000003253
     26        1           0.000006039   -0.000008924    0.000005863
     27        1           0.000003855   -0.000006940   -0.000001879
     28        6           0.000104706   -0.000258964    0.000090498
     29        6           0.000205266    0.000224505   -0.000097727
     30        6          -0.000193690    0.000289319    0.000170585
     31        6           0.000083618   -0.000157494    0.000148506
     32        6           0.000164053    0.000088846   -0.000618077
     33        6          -0.000221314    0.000092125    0.000103988
     34        1           0.000013097   -0.000019800    0.000014251
     35        1          -0.000050366   -0.000057596   -0.000021257
     36        1          -0.000024985   -0.000038861   -0.000027006
     37        1          -0.000014509   -0.000058241   -0.000016648
     38       16          -0.000117973   -0.000135381    0.000062301
     39        6          -0.000153819   -0.000286592    0.000184347
     40        1          -0.000044270    0.000178377    0.000025299
     41        1           0.000040710    0.000089330    0.000039413
     42        1           0.000132909   -0.000014744    0.000077281
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000618077 RMS     0.000107600

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000570564 RMS     0.000096087
 Search for a local minimum.
 Step number  19 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19
 DE= -4.92D-05 DEPred=-3.94D-05 R= 1.25D+00
 TightC=F SS=  1.41D+00  RLast= 7.22D-02 DXNew= 2.3784D-01 2.1666D-01
 Trust test= 1.25D+00 RLast= 7.22D-02 DXMaxT set to 2.17D-01
 ITU=  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00013   0.00463   0.00567   0.00849   0.01638
     Eigenvalues ---    0.01709   0.01732   0.01740   0.01761   0.01798
     Eigenvalues ---    0.01826   0.01855   0.01937   0.02097   0.02193
     Eigenvalues ---    0.02299   0.02322   0.02367   0.02421   0.02487
     Eigenvalues ---    0.02546   0.02572   0.02628   0.02707   0.02715
     Eigenvalues ---    0.02807   0.02872   0.02879   0.02913   0.02956
     Eigenvalues ---    0.03025   0.03673   0.05112   0.05655   0.06260
     Eigenvalues ---    0.06397   0.09064   0.10537   0.10697   0.11139
     Eigenvalues ---    0.11156   0.11180   0.11389   0.11586   0.11774
     Eigenvalues ---    0.12124   0.12201   0.12233   0.12244   0.12407
     Eigenvalues ---    0.12491   0.12599   0.12888   0.13737   0.14007
     Eigenvalues ---    0.14470   0.14597   0.17129   0.18292   0.18631
     Eigenvalues ---    0.18701   0.18832   0.19173   0.19303   0.19450
     Eigenvalues ---    0.19524   0.19541   0.19803   0.20288   0.20885
     Eigenvalues ---    0.21824   0.22622   0.24148   0.25262   0.26060
     Eigenvalues ---    0.28145   0.28191   0.28911   0.30757   0.32383
     Eigenvalues ---    0.32903   0.33666   0.34256   0.34346   0.34707
     Eigenvalues ---    0.35831   0.36038   0.36095   0.36107   0.36154
     Eigenvalues ---    0.36199   0.36251   0.36271   0.36294   0.36347
     Eigenvalues ---    0.36466   0.36574   0.37214   0.39964   0.42124
     Eigenvalues ---    0.42294   0.42491   0.42576   0.42848   0.46223
     Eigenvalues ---    0.47384   0.47410   0.47764   0.47798   0.48026
     Eigenvalues ---    0.48288   0.51588   0.51646   0.51706   0.55288
     Eigenvalues ---    0.58918   0.76011   0.79884   1.34633   3.49924
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    19   18   17   16
 RFO step:  Lambda=-2.95789499D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.41218   -0.61099   -1.68877    0.88758
 Iteration  1 RMS(Cart)=  0.05880982 RMS(Int)=  0.00528689
 Iteration  2 RMS(Cart)=  0.00565825 RMS(Int)=  0.00004501
 Iteration  3 RMS(Cart)=  0.00005797 RMS(Int)=  0.00000941
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000941
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62761   0.00000   0.00002   0.00010   0.00011   2.62772
    R2        2.62721   0.00000   0.00013   0.00009   0.00021   2.62742
    R3        2.04938   0.00000   0.00005   0.00002   0.00006   2.04944
    R4        2.62506   0.00002  -0.00011   0.00021   0.00010   2.62517
    R5        2.04970   0.00001   0.00004   0.00004   0.00009   2.04978
    R6        2.63693   0.00001   0.00037  -0.00030   0.00006   2.63700
    R7        2.04859  -0.00001   0.00004  -0.00001   0.00003   2.04861
    R8        2.63212   0.00004  -0.00006  -0.00026  -0.00031   2.63181
    R9        2.89780   0.00005   0.00000   0.00025   0.00025   2.89804
   R10        2.62472  -0.00025  -0.00040  -0.00045  -0.00085   2.62387
   R11        4.06191  -0.00033   0.00088  -0.00332  -0.00244   4.05947
   R12        2.04635   0.00003  -0.00031   0.00015  -0.00016   2.04619
   R13        4.04482  -0.00001  -0.00413   0.00360  -0.00053   4.04429
   R14        2.37416   0.00014  -0.00008   0.00027   0.00018   2.37434
   R15        2.34798   0.00017   0.00024   0.00039   0.00064   2.34862
   R16        2.53491   0.00022  -0.00032   0.00018  -0.00014   2.53477
   R17        2.83283   0.00007  -0.00031   0.00043   0.00012   2.83295
   R18        3.41604   0.00013  -0.00420   0.00330  -0.00090   3.41513
   R19        2.64447   0.00003   0.00001  -0.00007  -0.00006   2.64441
   R20        2.64145   0.00001  -0.00009  -0.00014  -0.00023   2.64122
   R21        2.62513  -0.00000  -0.00009  -0.00002  -0.00011   2.62502
   R22        2.05002  -0.00001   0.00000   0.00009   0.00009   2.05011
   R23        2.62953   0.00002  -0.00003   0.00018   0.00015   2.62969
   R24        2.04937  -0.00001  -0.00001   0.00005   0.00004   2.04941
   R25        2.63200   0.00002   0.00003   0.00019   0.00022   2.63222
   R26        2.05022   0.00000  -0.00004   0.00004  -0.00000   2.05022
   R27        2.62773  -0.00002  -0.00010  -0.00002  -0.00012   2.62761
   R28        2.05020   0.00001  -0.00004   0.00005   0.00001   2.05021
   R29        2.04978   0.00000  -0.00001   0.00002   0.00000   2.04978
   R30        2.63765  -0.00018   0.00024  -0.00074  -0.00049   2.63716
   R31        2.61959   0.00018  -0.00049   0.00070   0.00021   2.61980
   R32        2.04984  -0.00000   0.00005  -0.00010  -0.00005   2.04979
   R33        2.62931   0.00018  -0.00050   0.00096   0.00047   2.62978
   R34        3.36732   0.00001  -0.00092   0.00072  -0.00021   3.36712
   R35        2.62997  -0.00019   0.00025  -0.00069  -0.00043   2.62954
   R36        2.05022   0.00003  -0.00020   0.00037   0.00017   2.05039
   R37        2.63160   0.00011  -0.00021   0.00072   0.00051   2.63211
   R38        2.05157   0.00001  -0.00006   0.00005  -0.00002   2.05155
   R39        2.64356  -0.00015   0.00021  -0.00097  -0.00077   2.64279
   R40        2.84311  -0.00005  -0.00052   0.00019  -0.00033   2.84278
   R41        2.05252  -0.00003   0.00008  -0.00003   0.00005   2.05258
   R42        2.06371   0.00001  -0.00014  -0.00014  -0.00028   2.06343
   R43        2.06777   0.00010  -0.00076   0.00000  -0.00076   2.06701
   R44        2.06811  -0.00011   0.00103   0.00000   0.00103   2.06914
    A1        2.09132  -0.00002   0.00025  -0.00036  -0.00012   2.09120
    A2        2.10468   0.00000  -0.00021  -0.00006  -0.00027   2.10441
    A3        2.08718   0.00002  -0.00004   0.00042   0.00038   2.08757
    A4        2.09329   0.00002   0.00012   0.00027   0.00038   2.09367
    A5        2.09630  -0.00003  -0.00021  -0.00032  -0.00053   2.09578
    A6        2.09355   0.00001   0.00009   0.00003   0.00013   2.09368
    A7        2.12020   0.00000  -0.00019  -0.00007  -0.00027   2.11994
    A8        2.10835  -0.00003  -0.00043  -0.00011  -0.00054   2.10780
    A9        2.05462   0.00003   0.00063   0.00019   0.00081   2.05544
   A10        2.04608  -0.00013  -0.00021  -0.00052  -0.00073   2.04535
   A11        2.08782  -0.00005  -0.00014   0.00064   0.00049   2.08830
   A12        2.14882   0.00018   0.00020  -0.00014   0.00004   2.14886
   A13        2.13487   0.00017   0.00072   0.00070   0.00141   2.13628
   A14        2.11180   0.00040  -0.00210   0.00291   0.00080   2.11259
   A15        2.03651  -0.00057   0.00136  -0.00361  -0.00226   2.03425
   A16        2.07995  -0.00004  -0.00052  -0.00031  -0.00083   2.07912
   A17        2.09707   0.00011  -0.00027   0.00165   0.00138   2.09845
   A18        2.10615  -0.00006   0.00080  -0.00136  -0.00056   2.10559
   A19        2.03093  -0.00048   0.00254   0.00095   0.00349   2.03442
   A20        2.00541  -0.00002  -0.00038  -0.00010  -0.00048   2.00493
   A21        2.04493  -0.00007  -0.00042  -0.00041  -0.00084   2.04409
   A22        2.23259   0.00009   0.00081   0.00046   0.00127   2.23387
   A23        2.18541  -0.00005   0.00237  -0.00037   0.00199   2.18740
   A24        2.01787  -0.00011   0.00018  -0.00216  -0.00198   2.01589
   A25        2.30533   0.00008  -0.00202   0.00228   0.00026   2.30559
   A26        1.95998   0.00003   0.00184  -0.00013   0.00171   1.96169
   A27        2.11380   0.00002  -0.00122  -0.00008  -0.00130   2.11250
   A28        2.10037   0.00002   0.00080   0.00010   0.00089   2.10126
   A29        2.06870  -0.00004   0.00041  -0.00010   0.00031   2.06901
   A30        2.10671   0.00002  -0.00019   0.00008  -0.00011   2.10660
   A31        2.08749  -0.00001   0.00001  -0.00033  -0.00032   2.08718
   A32        2.08893  -0.00001   0.00018   0.00023   0.00041   2.08934
   A33        2.10769   0.00002  -0.00035   0.00018  -0.00017   2.10751
   A34        2.08039  -0.00002   0.00052  -0.00018   0.00034   2.08073
   A35        2.09509  -0.00000  -0.00017   0.00001  -0.00016   2.09493
   A36        2.09938   0.00000  -0.00009  -0.00003  -0.00012   2.09926
   A37        2.08798   0.00000   0.00000   0.00011   0.00011   2.08809
   A38        2.09582  -0.00000   0.00008  -0.00008   0.00000   2.09583
   A39        2.09813  -0.00000   0.00010  -0.00014  -0.00005   2.09808
   A40        2.08845   0.00000  -0.00007   0.00012   0.00005   2.08849
   A41        2.09659  -0.00000  -0.00003   0.00003   0.00000   2.09660
   A42        2.08564  -0.00000   0.00013  -0.00000   0.00013   2.08576
   A43        2.09798   0.00001  -0.00004  -0.00000  -0.00005   2.09794
   A44        2.09955  -0.00000  -0.00009   0.00001  -0.00008   2.09947
   A45        2.09335   0.00001  -0.00043   0.00047   0.00004   2.09339
   A46        2.09704  -0.00003  -0.00021  -0.00008  -0.00028   2.09676
   A47        2.09253   0.00002   0.00063  -0.00036   0.00026   2.09280
   A48        2.08336  -0.00003   0.00076  -0.00076  -0.00000   2.08336
   A49        2.13720  -0.00004  -0.00004   0.00047   0.00042   2.13762
   A50        2.06162   0.00007  -0.00055   0.00036  -0.00020   2.06142
   A51        2.09642   0.00002  -0.00060   0.00042  -0.00018   2.09624
   A52        2.09744   0.00002   0.00036   0.00005   0.00041   2.09785
   A53        2.08904  -0.00004   0.00029  -0.00058  -0.00030   2.08875
   A54        2.11544  -0.00000   0.00009   0.00001   0.00008   2.11553
   A55        2.07921  -0.00000  -0.00006   0.00009   0.00004   2.07925
   A56        2.08814   0.00000  -0.00004  -0.00012  -0.00015   2.08800
   A57        2.05888   0.00001   0.00011  -0.00024  -0.00010   2.05877
   A58        2.12226  -0.00019   0.00161  -0.00039   0.00128   2.12354
   A59        2.10199   0.00018  -0.00200   0.00060  -0.00132   2.10066
   A60        2.11854  -0.00001   0.00000   0.00012   0.00010   2.11864
   A61        2.08009   0.00000   0.00023  -0.00030  -0.00006   2.08003
   A62        2.08456   0.00001  -0.00023   0.00018  -0.00004   2.08451
   A63        1.82430  -0.00013   0.00157  -0.00279  -0.00123   1.82307
   A64        1.94062   0.00025   0.00243   0.00069   0.00312   1.94374
   A65        1.93895  -0.00008   0.00098   0.00073   0.00170   1.94065
   A66        1.93467  -0.00015  -0.00378  -0.00101  -0.00477   1.92990
   A67        1.88913  -0.00010   0.00376  -0.00020   0.00352   1.89266
   A68        1.88491   0.00003  -0.00246  -0.00024  -0.00267   1.88224
   A69        1.87310   0.00005  -0.00102   0.00001  -0.00100   1.87209
    D1        0.01657   0.00002  -0.00131   0.00448   0.00317   0.01974
    D2       -3.13531   0.00000  -0.00094   0.00203   0.00109  -3.13421
    D3       -3.12738   0.00001  -0.00142   0.00359   0.00217  -3.12521
    D4        0.00393  -0.00001  -0.00104   0.00114   0.00010   0.00403
    D5       -0.00118   0.00001  -0.00195   0.00184  -0.00011  -0.00129
    D6        3.13344  -0.00002   0.00044  -0.00151  -0.00107   3.13237
    D7       -3.14045   0.00002  -0.00185   0.00273   0.00088  -3.13957
    D8       -0.00582  -0.00001   0.00054  -0.00063  -0.00009  -0.00591
    D9       -0.00329  -0.00002   0.00143  -0.00421  -0.00278  -0.00607
   D10        3.13305  -0.00002   0.00173  -0.00405  -0.00232   3.13074
   D11       -3.13462  -0.00000   0.00106  -0.00176  -0.00070  -3.13532
   D12        0.00172   0.00000   0.00136  -0.00160  -0.00024   0.00149
   D13       -0.02458  -0.00001   0.00171  -0.00238  -0.00067  -0.02525
   D14        3.08513  -0.00003  -0.00376  -0.00316  -0.00692   3.07821
   D15        3.12211  -0.00001   0.00142  -0.00253  -0.00112   3.12099
   D16       -0.05137  -0.00004  -0.00405  -0.00332  -0.00737  -0.05873
   D17        0.04073   0.00005  -0.00509   0.00899   0.00390   0.04463
   D18       -3.09573   0.00008   0.00159   0.00971   0.01130  -3.08443
   D19       -3.06777   0.00008   0.00059   0.00979   0.01037  -3.05739
   D20        0.07896   0.00011   0.00727   0.01051   0.01777   0.09673
   D21       -2.78923   0.00010   0.01555  -0.01431   0.00124  -2.78799
   D22        0.33017  -0.00007   0.01573  -0.01647  -0.00074   0.32943
   D23        0.31851   0.00007   0.00974  -0.01515  -0.00541   0.31310
   D24       -2.84527  -0.00010   0.00992  -0.01731  -0.00739  -2.85267
   D25       -0.02841  -0.00005   0.00528  -0.00882  -0.00354  -0.03195
   D26        3.12018  -0.00002   0.00288  -0.00546  -0.00258   3.11761
   D27        3.10826  -0.00008  -0.00113  -0.00949  -0.01062   3.09764
   D28       -0.02633  -0.00004  -0.00352  -0.00613  -0.00966  -0.03599
   D29        2.61152   0.00007  -0.02027  -0.00042  -0.02068   2.59085
   D30       -0.52522   0.00009  -0.01395   0.00025  -0.01370  -0.53892
   D31       -0.52023   0.00012   0.01649  -0.00096   0.01553  -0.50469
   D32       -3.07419   0.00013  -0.00323   0.01023   0.00700  -3.06719
   D33        0.06609   0.00002   0.00022   0.00212   0.00234   0.06843
   D34        2.25655  -0.00009   0.00134  -0.01959  -0.01825   2.23830
   D35       -0.85763  -0.00007   0.00198  -0.01609  -0.01411  -0.87174
   D36       -0.88398  -0.00000  -0.00142  -0.01310  -0.01451  -0.89850
   D37        2.28502   0.00002  -0.00078  -0.00960  -0.01038   2.27464
   D38       -0.89593   0.00014  -0.00472   0.00031  -0.00440  -0.90033
   D39        2.24438   0.00004  -0.00136  -0.00759  -0.00895   2.23543
   D40       -3.09544   0.00004   0.00015   0.00448   0.00463  -3.09081
   D41        0.03540   0.00000  -0.00051   0.00336   0.00285   0.03825
   D42        0.01923   0.00001  -0.00048   0.00105   0.00057   0.01980
   D43       -3.13312  -0.00002  -0.00113  -0.00007  -0.00120  -3.13433
   D44        3.10139  -0.00003   0.00009  -0.00378  -0.00370   3.09769
   D45       -0.04783  -0.00002  -0.00032  -0.00306  -0.00338  -0.05121
   D46       -0.01349  -0.00000   0.00074  -0.00037   0.00036  -0.01313
   D47        3.12048   0.00000   0.00033   0.00035   0.00068   3.12116
   D48       -0.01333  -0.00001   0.00000  -0.00075  -0.00074  -0.01408
   D49        3.12795  -0.00002  -0.00001  -0.00130  -0.00131   3.12664
   D50        3.13902   0.00002   0.00066   0.00038   0.00104   3.14007
   D51       -0.00288   0.00001   0.00065  -0.00018   0.00047  -0.00241
   D52        0.00183  -0.00001  -0.00052  -0.00061  -0.00114   0.00069
   D53        3.13599  -0.00000  -0.00073   0.00050  -0.00022   3.13577
   D54       -3.13208  -0.00001  -0.00012  -0.00134  -0.00146  -3.13354
   D55        0.00208  -0.00000  -0.00032  -0.00023  -0.00055   0.00154
   D56        0.00131  -0.00000   0.00023  -0.00025  -0.00003   0.00128
   D57       -3.13344  -0.00000   0.00014  -0.00040  -0.00026  -3.13370
   D58       -3.13998   0.00001   0.00024   0.00031   0.00054  -3.13943
   D59        0.00846   0.00001   0.00015   0.00016   0.00031   0.00878
   D60        0.00441   0.00001   0.00003   0.00093   0.00096   0.00537
   D61        3.13915   0.00001   0.00012   0.00107   0.00119   3.14034
   D62       -3.12972   0.00000   0.00024  -0.00019   0.00004  -3.12968
   D63        0.00502   0.00000   0.00032  -0.00005   0.00027   0.00529
   D64       -0.02263  -0.00001  -0.00251   0.00141  -0.00110  -0.02373
   D65       -3.11522  -0.00009  -0.00663  -0.00014  -0.00677  -3.12200
   D66       -3.13961   0.00003  -0.00233   0.00028  -0.00206   3.14152
   D67        0.05098  -0.00006  -0.00645  -0.00127  -0.00773   0.04325
   D68        0.01965   0.00001  -0.00093  -0.00043  -0.00136   0.01828
   D69       -3.12208   0.00002  -0.00003   0.00002  -0.00002  -3.12210
   D70        3.13669  -0.00002  -0.00112   0.00071  -0.00042   3.13627
   D71       -0.00504  -0.00001  -0.00022   0.00116   0.00093  -0.00411
   D72        0.00363  -0.00000   0.00280  -0.00169   0.00111   0.00474
   D73        3.11990  -0.00005   0.00511  -0.00678  -0.00167   3.11823
   D74        3.09835   0.00008   0.00676  -0.00020   0.00656   3.10490
   D75       -0.06857   0.00002   0.00907  -0.00530   0.00377  -0.06480
   D76       -0.64667   0.00031   0.03636  -0.00484   0.03153  -0.61514
   D77        2.54334   0.00023   0.03226  -0.00634   0.02592   2.56926
   D78        0.01905  -0.00000   0.00035   0.00100   0.00134   0.02039
   D79        3.13080  -0.00002   0.00018   0.00004   0.00021   3.13102
   D80       -3.09735   0.00005  -0.00195   0.00606   0.00410  -3.09324
   D81        0.01441   0.00003  -0.00212   0.00510   0.00298   0.01739
   D82       -0.02196   0.00001  -0.00369  -0.00001  -0.00370  -0.02566
   D83        3.10711   0.00007  -0.01034  -0.00265  -0.01301   3.09410
   D84       -3.13357   0.00003  -0.00352   0.00095  -0.00257  -3.13614
   D85       -0.00450   0.00008  -0.01017  -0.00169  -0.01188  -0.01638
   D86        0.00260  -0.00001   0.00398  -0.00027   0.00372   0.00632
   D87       -3.13885  -0.00002   0.00308  -0.00072   0.00237  -3.13649
   D88       -3.12662  -0.00007   0.01056   0.00235   0.01288  -3.11374
   D89        0.01511  -0.00008   0.00965   0.00190   0.01153   0.02664
   D90        0.00350   0.00003   0.19735   0.00385   0.20118   0.20467
   D91        2.10870   0.00001   0.20439   0.00455   0.20895   2.31765
   D92       -2.09348  -0.00007   0.20129   0.00438   0.20568  -1.88780
   D93        3.13226   0.00009   0.19053   0.00114   0.19165  -2.95927
   D94       -1.04572   0.00007   0.19757   0.00184   0.19943  -0.84629
   D95        1.03529  -0.00001   0.19447   0.00167   0.19615   1.23144
         Item               Value     Threshold  Converged?
 Maximum Force            0.000571     0.000450     NO 
 RMS     Force            0.000096     0.000300     YES
 Maximum Displacement     0.406708     0.001800     NO 
 RMS     Displacement     0.059822     0.001200     NO 
 Predicted change in Energy=-1.175737D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.356498   -3.026231    2.171522
      2          6           0       -2.708527   -2.738312    2.322147
      3          6           0       -3.385658   -2.046460    1.325828
      4          6           0       -2.737622   -1.620255    0.165807
      5          6           0       -1.375333   -1.890435    0.062046
      6          6           0       -0.681366   -2.599413    1.033473
      7          1           0       -0.821674   -3.578952    2.936140
      8          1           0       -3.237784   -3.063289    3.211443
      9          1           0       -4.441967   -1.823788    1.425101
     10          1           0        0.373426   -2.812495    0.913230
     11         53           0       -0.233986   -1.199238   -1.621477
     12          6           0       -3.542646   -0.933585   -0.944274
     13          8           0       -2.997726   -0.944574   -2.076350
     14          8           0       -4.649914   -0.462882   -0.632764
     15          6           0        1.820954   -0.726508   -1.255457
     16          6           0        2.321616   -0.295041   -0.088252
     17          6           0        3.776689    0.065395   -0.103895
     18          6           0        4.218505    1.303522    0.375749
     19          6           0        4.718741   -0.819640   -0.635624
     20          6           0        5.560589    1.654376    0.302864
     21          1           0        3.502672    2.000690    0.798228
     22          6           0        6.064424   -0.471396   -0.701433
     23          1           0        4.391066   -1.789761   -0.992890
     24          6           0        6.490076    0.767664   -0.235643
     25          1           0        5.882118    2.624392    0.667224
     26          1           0        6.781402   -1.174183   -1.112643
     27          1           0        7.538861    1.039986   -0.285244
     28          6           0        0.108600    1.936733    0.225996
     29          6           0        0.129458    0.950079    1.212691
     30          6           0       -0.992296    0.763208    2.014784
     31          6           0       -2.123641    1.551304    1.827142
     32          6           0       -2.170829    2.519866    0.827295
     33          6           0       -1.032891    2.699797    0.034490
     34          1           0        0.976056    2.093114   -0.406176
     35          1           0       -0.998736   -0.014357    2.771502
     36          1           0       -2.993455    1.385361    2.455226
     37          1           0       -1.041767    3.451897   -0.749120
     38         16           0        1.568757   -0.049216    1.536183
     39          6           0       -3.409309    3.336007    0.576092
     40          1           0       -4.136488    3.213718    1.381411
     41          1           0       -3.170195    4.399412    0.484336
     42          1           0       -3.889347    3.029044   -0.358915
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390528   0.000000
     3  C    2.406791   1.389179   0.000000
     4  C    2.811968   2.429136   1.395439   0.000000
     5  C    2.395887   2.757600   2.379683   1.392693   0.000000
     6  C    1.390371   2.406108   2.775684   2.437167   1.388492
     7  H    1.084518   2.154966   3.393473   3.896421   3.379060
     8  H    2.149895   1.084699   2.147407   3.407112   3.842267
     9  H    3.394574   2.155426   1.084079   2.128859   3.356576
    10  H    2.149795   3.389540   3.858466   3.414483   2.152409
    11  I    4.357153   4.903496   4.397434   3.104808   2.148180
    12  C    4.343569   3.823912   2.533080   1.533577   2.574002
    13  O    5.007129   4.758982   3.597145   2.356155   2.845970
    14  O    5.028058   4.204529   2.818181   2.373623   3.639168
    15  C    5.208561   6.112512   5.959372   4.857920   3.647848
    16  C    5.108278   6.089494   6.135150   5.236089   4.029306
    17  C    6.409780   7.470239   7.602845   6.734270   5.513270
    18  C    7.283696   8.252797   8.363512   7.548526   6.449093
    19  C    7.046817   8.221557   8.428146   7.541924   6.226643
    20  C    8.558391   9.578699   9.735398   8.922012   7.792991
    21  H    7.125125   7.959865   8.006677   7.242407   6.283133
    22  C    8.357700   9.552257   9.792582   8.918968   7.612264
    23  H    6.676590   7.892619   8.119100   7.224230   5.862968
    24  C    9.041947  10.170961  10.386896   9.540111   8.307754
    25  H    9.305376  10.261410  10.399148   9.621245   8.568577
    26  H    8.968903  10.212885  10.491716   9.614843   8.271955
    27  H   10.084505  11.228667  11.465898  10.624802   9.389933
    28  C    5.528345   5.846887   5.411589   4.555959   4.108060
    29  C    4.351835   4.784274   4.620399   3.990330   3.414221
    30  C    3.810126   3.911593   3.754607   3.485079   3.316885
    31  C    4.654131   4.357514   3.845505   3.632601   3.939683
    32  C    5.764485   5.492917   4.751387   4.230771   4.546337
    33  C    6.120378   6.133038   5.452524   4.646095   4.603071
    34  H    6.188137   6.660523   6.257832   5.282772   4.649401
    35  H    3.091821   3.247342   3.452073   3.520267   3.317024
    36  H    4.714049   4.135646   3.634110   3.786901   4.367662
    37  H    7.113041   7.108408   6.327019   5.425840   5.413851
    38  S    4.221776   5.113133   5.345976   4.784453   3.772378
    39  C    6.872955   6.359021   5.434484   5.018369   5.631785
    40  H    6.876743   6.192795   5.313784   5.177047   5.951226
    41  H    7.827917   7.384971   6.504137   6.043590   6.554544
    42  H    7.034543   6.468758   5.371480   4.818484   5.540646
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144604   0.000000
     8  H    3.390281   2.485818   0.000000
     9  H    3.859674   4.297716   2.485445   0.000000
    10  H    1.082796   2.471414   4.287834   4.942424   0.000000
    11  I    3.034699   5.174968   5.987872   5.232476   3.065336
    12  C    3.856603   5.427640   4.679590   2.686108   4.724007
    13  O    4.216042   6.066318   5.701521   3.888317   4.877640
    14  O    4.805255   6.091173   4.851202   2.475907   5.757144
    15  C    3.874091   5.717465   7.141749   6.900261   3.339144
    16  C    3.947949   5.459972   7.032647   7.097419   3.337063
    17  C    5.316866   6.608178   8.365582   8.570481   4.571542
    18  C    6.298750   7.469777   9.094309   9.267415   5.658191
    19  C    5.925760   7.146152   9.118123   9.443170   5.025155
    20  C    7.588842   8.663437  10.398440  10.649327   6.872565
    21  H    6.222738   7.375842   8.769335   8.839507   5.742139
    22  C    7.283135   8.384939  10.419193  10.804414   6.362024
    23  H    5.521889   6.768393   8.803275   9.158074   4.562972
    24  C    8.023556   9.078269  11.008627  11.357079   7.179893
    25  H    8.396523   9.411179  11.045152  11.267094   7.743769
    26  H    7.894935   8.943283  11.074770  11.525022   6.917397
    27  H    9.086054  10.080201  12.049886  12.436507   8.223224
    28  C    4.674686   6.215551   6.716502   6.023871   4.805995
    29  C    3.645333   4.938325   5.607179   5.351391   3.782349
    30  C    3.516656   4.442113   4.595246   4.352068   3.982998
    31  C    4.465257   5.407821   4.944904   4.114307   5.110119
    32  C    5.335544   6.592651   6.163942   4.937891   5.908866
    33  C    5.403995   6.920035   6.940299   5.832531   5.756324
    34  H    5.180681   6.824606   7.578398   6.931859   5.115564
    35  H    3.131131   3.572785   3.808263   4.116148   3.628440
    36  H    4.821365   5.439882   4.519076   3.668512   5.597824
    37  H    6.318694   7.941186   7.934495   6.642398   6.633912
    38  S    3.437917   4.486990   5.915570   6.268193   3.074508
    39  C    6.548289   7.751281   6.922824   5.330167   7.226813
    40  H    6.771368   7.716576   6.599811   5.046949   7.541469
    41  H    7.448448   8.670710   7.945665   6.421111   8.046913
    42  H    6.626418   7.995851   7.091440   5.199816   7.342559
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387685   0.000000
    13  O    2.812476   1.256445   0.000000
    14  O    4.584778   1.242835   2.246261   0.000000
    15  C    2.140146   5.376609   4.892964   6.506103   0.000000
    16  C    3.114395   5.960712   5.715753   6.994776   1.341340
    17  C    4.470779   7.434841   7.127644   8.459693   2.403768
    18  C    5.484286   8.184289   7.946113   9.098689   3.539789
    19  C    5.064139   8.267936   7.850806   9.375445   2.964799
    20  C    6.739681   9.545773   9.255267  10.469601   4.699132
    21  H    5.482438   7.828333   7.693696   8.636063   3.805707
    22  C    6.406731   9.621247   9.178064  10.714561   4.287081
    23  H    4.704779   7.979925   7.515483   9.144923   2.793729
    24  C    7.141586  10.200584   9.815210  11.214781   5.007321
    25  H    7.567366  10.202074   9.955719  11.051920   5.605202
    26  H    7.033861  10.328224   9.829181  11.463472   4.982655
    27  H    8.198585  11.275154  10.870428  12.285992   6.062695
    28  C    3.655795   4.789556   4.822031   5.398062   3.495671
    29  C    3.575495   4.656720   4.918006   5.314561   3.429848
    30  C    4.201027   4.259039   4.865762   4.678779   4.563782
    31  C    4.798880   3.983590   4.714942   4.060805   5.500061
    32  C    4.855882   4.116632   4.595352   4.144204   5.550778
    33  C    4.310795   4.523086   4.647328   4.850837   4.641978
    34  H    3.712242   5.465266   5.273327   6.183526   3.063560
    35  H    4.613790   4.596025   5.325686   5.012116   4.967314
    36  H    5.560066   4.151592   5.095468   3.961760   6.434881
    37  H    4.800685   5.052221   4.991620   5.325201   5.090248
    38  S    3.813561   5.749888   5.891080   6.599039   2.883675
    39  C    5.956546   4.534171   5.052546   4.175164   6.871263
    40  H    6.612189   4.791824   5.526688   4.223494   7.613776
    41  H    6.663382   5.533579   5.928326   5.203786   7.362982
    42  H    5.730105   4.020606   4.419753   3.584272   6.893149
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499131   0.000000
    18  C    2.523666   1.399364   0.000000
    19  C    2.514165   1.397671   2.404356   0.000000
    20  C    3.800545   2.423348   1.389100   2.776729   0.000000
    21  H    2.729673   2.152737   1.084872   3.389544   2.144840
    22  C    3.796802   2.424650   2.778142   1.391571   2.404448
    23  H    2.708354   2.146946   3.386938   1.084502   3.861198
    24  C    4.304314   2.805888   2.412670   2.411876   1.392909
    25  H    4.665941   3.402341   2.144123   3.861634   1.084928
    26  H    4.659609   3.403296   3.863000   2.146583   3.390397
    27  H    5.388947   3.890585   3.395751   3.396183   2.153348
    28  C    3.158640   4.131055   4.161095   5.439980   5.459837
    29  C    2.836958   3.977230   4.188759   5.254492   5.551666
    30  C    4.065054   5.264880   5.489156   6.491996   6.831190
    31  C    5.180543   6.383629   6.510818   7.648841   7.834630
    32  C    5.379962   6.501117   6.519738   7.794781   7.797367
    33  C    4.498537   5.485552   5.444557   6.776190   6.681236
    34  H    2.759509   3.470816   3.427585   4.748102   4.659739
    35  H    4.391095   5.574850   5.890335   6.704217   7.204414
    36  H    6.127235   7.357055   7.506217   8.596123   8.824777
    37  H    5.078252   5.924714   5.792350   7.172333   6.923067
    38  S    1.807212   2.752808   3.193380   3.902908   4.511987
    39  C    6.816844   7.924510   7.896498   9.208846   9.130258
    40  H    7.495226   8.645025   8.629376   9.937378   9.880694
    41  H    7.247464   8.209075   8.011817   9.525131   9.153947
    42  H    7.049742   8.222917   8.321925   9.433351   9.572302
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862999   0.000000
    23  H    4.285424   2.150154   0.000000
    24  C    3.393202   1.390470   3.394067   0.000000
    25  H    2.463317   3.389743   4.946106   2.152259   0.000000
    26  H    4.947859   1.084924   2.471231   2.150527   4.290199
    27  H    4.288086   2.152081   4.291485   1.084698   2.482404
    28  C    3.442568   6.490844   5.806200   6.504081   5.831044
    29  C    3.557265   6.395958   5.525633   6.525979   6.016141
    30  C    4.818310   7.661553   6.674155   7.813472   7.248276
    31  C    5.737248   8.805079   7.845808   8.891866   8.160214
    32  C    5.697281   8.894047   8.058811   8.900075   8.055217
    33  C    4.652245   7.808324   7.115543   7.771817   6.944306
    34  H    2.800521   5.705732   5.204157   5.673651   5.050137
    35  H    5.311959   7.884060   6.809748   8.107822   7.664016
    36  H    6.732306   9.770221   8.746545   9.877230   9.138268
    37  H    5.015199   8.117417   7.553151   8.012330   7.115545
    38  S    2.913198   5.039463   4.170268   5.293962   5.148626
    39  C    7.043288  10.289801   9.464727  10.259294   9.319084
    40  H    7.756824  11.044316  10.168151  11.023698  10.061304
    41  H    7.097856  10.507569   9.882345  10.345472   9.226512
    42  H    7.552380  10.556892   9.601461  10.623628   9.833526
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482112   0.000000
    28  C    7.483050   7.501620   0.000000
    29  C    7.359892   7.559837   1.395525   0.000000
    30  C    8.600271   8.840101   2.406013   1.391620   0.000000
    31  C    9.765777   9.903916   2.774008   2.411530   1.391490
    32  C    9.876831   9.884628   2.428457   2.811421   2.425885
    33  C    8.796977   8.736826   1.386341   2.408470   2.770125
    34  H    6.698982   6.647865   1.084701   2.154991   3.391771
    35  H    8.772817   9.129397   3.393015   2.152406   1.085022
    36  H   10.715819  10.888486   3.859562   3.389093   2.141424
    37  H    9.095864   8.925227   2.137737   3.388151   3.856250
    38  S    5.954283   6.336095   2.791531   1.781802   2.729119
    39  C   11.271390  11.219449   3.802133   4.315181   3.811966
    40  H   12.028063  11.992357   4.581097   4.832270   4.036348
    41  H   11.517360  11.249972   4.108774   4.828676   4.506384
    42  H   11.493481  11.600247   4.185552   4.789869   4.377370
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.392851   0.000000
    33  C    2.392148   1.398506   0.000000
    34  H    3.858677   3.406825   2.144322   0.000000
    35  H    2.146747   3.402357   3.854742   4.294052   0.000000
    36  H    1.085635   2.148017   3.381053   4.944244   2.457264
    37  H    3.379324   2.151406   1.086176   2.456728   4.940805
    38  S    4.034864   4.592082   4.071944   2.951886   2.849430
    39  C    2.530461   1.504334   2.519019   4.662731   4.675001
    40  H    2.648368   2.156917   3.422080   5.530762   4.711509
    41  H    3.318151   2.156164   2.767512   4.827361   5.424733
    42  H    3.174946   2.149339   2.902157   4.954831   5.236167
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283397   0.000000
    38  S    4.869952   4.929021   0.000000
    39  C    2.740274   2.715671   6.096118   0.000000
    40  H    2.408837   3.764730   6.574232   1.091918   0.000000
    41  H    3.605572   2.636172   6.584402   1.093812   1.773228
    42  H    3.379898   2.905129   6.546601   1.094943   1.767461
                   41         42
    41  H    0.000000
    42  H    1.762430   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.820769   -1.660497    2.888830
      2          6           0       -3.138323   -1.222163    2.814788
      3          6           0       -3.684801   -0.871561    1.586676
      4          6           0       -2.937277   -0.940850    0.410387
      5          6           0       -1.609878   -1.346977    0.522926
      6          6           0       -1.047362   -1.723788    1.735155
      7          1           0       -1.388737   -1.951145    3.840172
      8          1           0       -3.743415   -1.164598    3.713187
      9          1           0       -4.713523   -0.537727    1.512423
     10          1           0       -0.018052   -2.055974    1.786366
     11         53           0       -0.317575   -1.397237   -1.192331
     12          6           0       -3.605686   -0.624245   -0.933060
     13          8           0       -3.010342   -1.081931   -1.940405
     14          8           0       -4.667939    0.020058   -0.899405
     15          6           0        1.756598   -1.005194   -0.839726
     16          6           0        2.243993   -0.233869    0.143481
     17          6           0        3.729045   -0.029513    0.127538
     18          6           0        4.281229    1.255068    0.183775
     19          6           0        4.592212   -1.123308    0.017814
     20          6           0        5.655879    1.440028    0.108084
     21          1           0        3.627165    2.115693    0.275821
     22          6           0        5.969798   -0.938588   -0.050058
     23          1           0        4.177012   -2.124867   -0.007347
     24          6           0        6.506721    0.343360   -0.008459
     25          1           0        6.064619    2.444528    0.139384
     26          1           0        6.623821   -1.800561   -0.129531
     27          1           0        7.580387    0.488771   -0.060094
     28          6           0        0.279176    2.147243   -0.524958
     29          6           0        0.142026    1.575411    0.740620
     30          6           0       -1.031600    1.781999    1.459320
     31          6           0       -2.058036    2.547485    0.914613
     32          6           0       -1.948380    3.100093   -0.359213
     33          6           0       -0.759915    2.888925   -1.065455
     34          1           0        1.188647    1.994334   -1.095974
     35          1           0       -1.161368    1.325942    2.435252
     36          1           0       -2.970705    2.690246    1.484927
     37          1           0       -0.646850    3.313079   -2.058978
     38         16           0        1.444060    0.634629    1.511630
     39          6           0       -3.074928    3.878486   -0.982121
     40          1           0       -3.849891    4.112248   -0.249269
     41          1           0       -2.715219    4.815799   -1.416263
     42          1           0       -3.539471    3.303450   -1.789855
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2621166           0.1130637           0.1022732
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3364.0927446193 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3364.0557253608 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3364.0503591824 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.63D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999934    0.011500    0.000447   -0.000518 Ang=   1.32 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38470683.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.66D-15 for   3557.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.76D-15 for   1843     55.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.00D-15 for   3557.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.27D-13 for   2619   2559.
 Error on total polarization charges =  0.06459
 SCF Done:  E(RwB97XD) =  -8316.25174473     A.U. after   15 cycles
            NFock= 15  Conv=0.51D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000009503   -0.000042338    0.000009295
      2        6           0.000061744   -0.000091611   -0.000024618
      3        6           0.000034842    0.000030135   -0.000020086
      4        6          -0.000164264   -0.000240064    0.000036249
      5        6           0.000046625    0.000300156   -0.000072414
      6        6          -0.000011994    0.000072093    0.000212814
      7        1          -0.000003317    0.000002372   -0.000015315
      8        1          -0.000003013    0.000019876   -0.000017458
      9        1          -0.000004041   -0.000021610   -0.000067752
     10        1           0.000095380   -0.000000320    0.000043270
     11       53          -0.000058288   -0.000123331   -0.000305124
     12        6          -0.000040572    0.000125293    0.000195377
     13        8          -0.000167317    0.000109947    0.000146946
     14        8           0.000178719   -0.000191950   -0.000314144
     15        6          -0.000025316   -0.000071251    0.000051927
     16        6           0.000099307   -0.000054857   -0.000040352
     17        6           0.000032608    0.000011719   -0.000103151
     18        6           0.000000217   -0.000044697    0.000028607
     19        6          -0.000017808   -0.000018958    0.000045485
     20        6          -0.000000451   -0.000008598    0.000035164
     21        1           0.000006483    0.000026315    0.000026465
     22        6           0.000023994    0.000034767   -0.000002836
     23        1          -0.000028753    0.000009988   -0.000001035
     24        6           0.000001883   -0.000030187    0.000022868
     25        1           0.000006738   -0.000012302    0.000010938
     26        1          -0.000000933   -0.000006335    0.000002921
     27        1           0.000002306   -0.000003543    0.000003603
     28        6           0.000163962   -0.000253911    0.000249035
     29        6           0.000186944    0.000167347   -0.000355928
     30        6          -0.000333998    0.000109107    0.000036629
     31        6          -0.000021253   -0.000162803    0.000119747
     32        6           0.000394009    0.000407959   -0.000559500
     33        6          -0.000252510    0.000060382    0.000074403
     34        1          -0.000020571   -0.000025986   -0.000036659
     35        1           0.000014555    0.000082914    0.000074463
     36        1          -0.000040130    0.000002879    0.000031648
     37        1           0.000035844   -0.000054640    0.000053276
     38       16           0.000005990   -0.000051024    0.000015703
     39        6          -0.000081893   -0.000036221    0.000004531
     40        1          -0.000089102    0.000007792    0.000122798
     41        1          -0.000007165   -0.000088630    0.000163065
     42        1          -0.000028964    0.000054123    0.000119146
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000559500 RMS     0.000127254

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001271772 RMS     0.000212392
 Search for a local minimum.
 Step number  20 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20
 DE= -1.14D-06 DEPred=-1.18D-05 R= 9.72D-02
 Trust test= 9.72D-02 RLast= 4.97D-01 DXMaxT set to 1.08D-01
 ITU= -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00023   0.00400   0.00624   0.00952   0.01653
     Eigenvalues ---    0.01698   0.01730   0.01741   0.01761   0.01812
     Eigenvalues ---    0.01827   0.01865   0.01928   0.02095   0.02203
     Eigenvalues ---    0.02277   0.02318   0.02370   0.02407   0.02489
     Eigenvalues ---    0.02516   0.02550   0.02611   0.02656   0.02714
     Eigenvalues ---    0.02800   0.02836   0.02874   0.02913   0.02954
     Eigenvalues ---    0.03078   0.03438   0.04695   0.05374   0.05687
     Eigenvalues ---    0.06436   0.09079   0.10533   0.10697   0.11064
     Eigenvalues ---    0.11166   0.11215   0.11394   0.11590   0.11771
     Eigenvalues ---    0.12041   0.12199   0.12230   0.12245   0.12321
     Eigenvalues ---    0.12475   0.12599   0.12863   0.13921   0.14268
     Eigenvalues ---    0.14339   0.14649   0.17095   0.17222   0.18639
     Eigenvalues ---    0.18733   0.18849   0.19217   0.19299   0.19428
     Eigenvalues ---    0.19455   0.19540   0.19746   0.20287   0.20931
     Eigenvalues ---    0.21764   0.21954   0.24164   0.25290   0.26197
     Eigenvalues ---    0.27781   0.28157   0.28967   0.30670   0.32377
     Eigenvalues ---    0.32919   0.33650   0.34214   0.34329   0.34684
     Eigenvalues ---    0.35842   0.36038   0.36089   0.36107   0.36155
     Eigenvalues ---    0.36191   0.36249   0.36271   0.36295   0.36346
     Eigenvalues ---    0.36467   0.36565   0.37245   0.39898   0.41960
     Eigenvalues ---    0.42304   0.42491   0.42581   0.42810   0.44839
     Eigenvalues ---    0.47373   0.47408   0.47780   0.47798   0.48034
     Eigenvalues ---    0.48291   0.51580   0.51643   0.51713   0.55279
     Eigenvalues ---    0.58937   0.76178   0.79392   1.37134   3.56536
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    20   19   18   17   16
 RFO step:  Lambda=-6.05370502D-05.
 DidBck=T Rises=F RFO-DIIS coefs:    0.42296    0.69976   -0.23597    0.03570    0.07754
 Iteration  1 RMS(Cart)=  0.04629834 RMS(Int)=  0.00269954
 Iteration  2 RMS(Cart)=  0.00281373 RMS(Int)=  0.00001053
 Iteration  3 RMS(Cart)=  0.00001239 RMS(Int)=  0.00000497
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000497
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62772  -0.00005  -0.00008  -0.00001  -0.00010   2.62762
    R2        2.62742  -0.00004  -0.00001  -0.00008  -0.00009   2.62733
    R3        2.04944  -0.00001  -0.00003  -0.00001  -0.00004   2.04940
    R4        2.62517   0.00004   0.00001  -0.00003  -0.00002   2.62515
    R5        2.04978  -0.00002  -0.00004  -0.00001  -0.00005   2.04973
    R6        2.63700  -0.00007  -0.00006  -0.00005  -0.00011   2.63689
    R7        2.04861  -0.00001  -0.00002  -0.00002  -0.00004   2.04857
    R8        2.63181   0.00008   0.00013   0.00004   0.00017   2.63198
    R9        2.89804   0.00000  -0.00016  -0.00003  -0.00019   2.89785
   R10        2.62387   0.00023   0.00020   0.00014   0.00034   2.62421
   R11        4.05947   0.00008   0.00050  -0.00050  -0.00001   4.05947
   R12        2.04619   0.00009   0.00007   0.00008   0.00015   2.04634
   R13        4.04429   0.00004   0.00201  -0.00049   0.00153   4.04582
   R14        2.37434  -0.00021  -0.00001   0.00006   0.00005   2.37439
   R15        2.34862  -0.00031  -0.00043  -0.00000  -0.00044   2.34818
   R16        2.53477   0.00013   0.00043   0.00010   0.00053   2.53529
   R17        2.83295   0.00002  -0.00009   0.00021   0.00012   2.83307
   R18        3.41513   0.00012   0.00006   0.00122   0.00127   3.41641
   R19        2.64441   0.00002   0.00004   0.00004   0.00009   2.64450
   R20        2.64122  -0.00004   0.00011   0.00001   0.00012   2.64134
   R21        2.62502   0.00000   0.00003   0.00002   0.00005   2.62506
   R22        2.05011   0.00002  -0.00006   0.00002  -0.00004   2.05007
   R23        2.62969   0.00003  -0.00008   0.00004  -0.00004   2.62965
   R24        2.04941  -0.00000  -0.00003  -0.00000  -0.00003   2.04938
   R25        2.63222  -0.00000  -0.00011   0.00003  -0.00008   2.63213
   R26        2.05022  -0.00000  -0.00001   0.00001   0.00000   2.05022
   R27        2.62761  -0.00002   0.00001  -0.00000   0.00001   2.62762
   R28        2.05021   0.00000  -0.00001   0.00002   0.00000   2.05021
   R29        2.04978   0.00000  -0.00000   0.00001   0.00001   2.04979
   R30        2.63716  -0.00016  -0.00005  -0.00046  -0.00050   2.63666
   R31        2.61980   0.00035   0.00021   0.00053   0.00074   2.62054
   R32        2.04979   0.00000   0.00007  -0.00003   0.00004   2.04983
   R33        2.62978   0.00024   0.00000   0.00055   0.00056   2.63034
   R34        3.36712   0.00022   0.00008   0.00018   0.00027   3.36739
   R35        2.62954  -0.00018  -0.00006  -0.00046  -0.00052   2.62901
   R36        2.05039  -0.00001  -0.00010   0.00005  -0.00005   2.05034
   R37        2.63211   0.00008   0.00012   0.00041   0.00052   2.63263
   R38        2.05155   0.00005   0.00002   0.00008   0.00010   2.05165
   R39        2.64279  -0.00008   0.00014  -0.00050  -0.00036   2.64243
   R40        2.84278   0.00007   0.00004   0.00006   0.00010   2.84288
   R41        2.05258  -0.00007  -0.00010  -0.00005  -0.00015   2.05242
   R42        2.06343   0.00015   0.00015   0.00021   0.00036   2.06378
   R43        2.06701  -0.00010   0.00081  -0.00019   0.00062   2.06763
   R44        2.06914  -0.00010  -0.00095  -0.00005  -0.00100   2.06814
    A1        2.09120  -0.00002   0.00014  -0.00007   0.00007   2.09127
    A2        2.10441   0.00002   0.00007   0.00005   0.00012   2.10453
    A3        2.08757   0.00001  -0.00020   0.00002  -0.00018   2.08739
    A4        2.09367   0.00002  -0.00013  -0.00004  -0.00017   2.09350
    A5        2.09578   0.00000   0.00018   0.00006   0.00025   2.09602
    A6        2.09368  -0.00003  -0.00004  -0.00002  -0.00007   2.09361
    A7        2.11994   0.00004   0.00006   0.00008   0.00014   2.12008
    A8        2.10780   0.00003   0.00023   0.00012   0.00034   2.10814
    A9        2.05544  -0.00007  -0.00029  -0.00020  -0.00048   2.05495
   A10        2.04535   0.00001   0.00022   0.00006   0.00028   2.04563
   A11        2.08830   0.00001   0.00004   0.00007   0.00010   2.08841
   A12        2.14886  -0.00003  -0.00017  -0.00007  -0.00024   2.14862
   A13        2.13628  -0.00011  -0.00031  -0.00026  -0.00057   2.13570
   A14        2.11259   0.00024  -0.00064   0.00060  -0.00004   2.11256
   A15        2.03425  -0.00013   0.00098  -0.00031   0.00066   2.03491
   A16        2.07912   0.00005   0.00012   0.00020   0.00032   2.07945
   A17        2.09845  -0.00007  -0.00060   0.00007  -0.00053   2.09791
   A18        2.10559   0.00002   0.00049  -0.00027   0.00022   2.10581
   A19        2.03442  -0.00042  -0.00640   0.00010  -0.00630   2.02813
   A20        2.00493   0.00003   0.00027  -0.00011   0.00016   2.00509
   A21        2.04409   0.00023   0.00052   0.00019   0.00072   2.04481
   A22        2.23387  -0.00026  -0.00077  -0.00009  -0.00086   2.23301
   A23        2.18740   0.00097  -0.00327  -0.00009  -0.00336   2.18404
   A24        2.01589  -0.00014   0.00088   0.00034   0.00121   2.01710
   A25        2.30559   0.00076   0.00035   0.00072   0.00107   2.30666
   A26        1.96169  -0.00062  -0.00122  -0.00106  -0.00227   1.95942
   A27        2.11250   0.00002   0.00083   0.00030   0.00113   2.11363
   A28        2.10126  -0.00003  -0.00065  -0.00011  -0.00076   2.10050
   A29        2.06901   0.00000  -0.00012  -0.00018  -0.00029   2.06872
   A30        2.10660  -0.00000   0.00002   0.00009   0.00010   2.10670
   A31        2.08718   0.00003   0.00023   0.00001   0.00024   2.08742
   A32        2.08934  -0.00002  -0.00024  -0.00010  -0.00034   2.08901
   A33        2.10751   0.00000   0.00006   0.00015   0.00020   2.10771
   A34        2.08073  -0.00003  -0.00021  -0.00019  -0.00040   2.08032
   A35        2.09493   0.00003   0.00015   0.00005   0.00020   2.09512
   A36        2.09926   0.00000   0.00006   0.00002   0.00008   2.09934
   A37        2.08809   0.00000  -0.00003  -0.00001  -0.00004   2.08806
   A38        2.09583  -0.00001  -0.00003  -0.00002  -0.00004   2.09579
   A39        2.09808   0.00000   0.00002  -0.00003  -0.00001   2.09807
   A40        2.08849  -0.00000  -0.00004   0.00002  -0.00002   2.08847
   A41        2.09660   0.00000   0.00002   0.00001   0.00003   2.09663
   A42        2.08576  -0.00000  -0.00003  -0.00005  -0.00008   2.08568
   A43        2.09794  -0.00000   0.00002   0.00002   0.00004   2.09798
   A44        2.09947   0.00000   0.00001   0.00003   0.00004   2.09951
   A45        2.09339   0.00005   0.00003   0.00018   0.00021   2.09360
   A46        2.09676  -0.00001   0.00005   0.00009   0.00014   2.09690
   A47        2.09280  -0.00003  -0.00012  -0.00025  -0.00036   2.09243
   A48        2.08336  -0.00013   0.00019  -0.00039  -0.00020   2.08316
   A49        2.13762   0.00021  -0.00112   0.00115   0.00003   2.13765
   A50        2.06142  -0.00009   0.00088  -0.00083   0.00005   2.06147
   A51        2.09624   0.00010  -0.00012   0.00030   0.00019   2.09643
   A52        2.09785  -0.00002  -0.00019  -0.00012  -0.00031   2.09755
   A53        2.08875  -0.00007   0.00033  -0.00018   0.00015   2.08890
   A54        2.11553   0.00005   0.00002  -0.00003  -0.00002   2.11551
   A55        2.07925  -0.00001  -0.00000   0.00016   0.00016   2.07941
   A56        2.08800  -0.00003  -0.00001  -0.00010  -0.00010   2.08790
   A57        2.05877  -0.00006   0.00018  -0.00012   0.00008   2.05885
   A58        2.12354  -0.00062  -0.00191  -0.00104  -0.00291   2.12063
   A59        2.10066   0.00068   0.00178   0.00114   0.00297   2.10363
   A60        2.11864  -0.00000  -0.00026   0.00009  -0.00018   2.11845
   A61        2.08003  -0.00003   0.00007  -0.00023  -0.00016   2.07988
   A62        2.08451   0.00004   0.00020   0.00014   0.00034   2.08485
   A63        1.82307   0.00127   0.00072   0.00065   0.00138   1.82444
   A64        1.94374  -0.00004  -0.00108  -0.00000  -0.00107   1.94267
   A65        1.94065  -0.00007  -0.00234   0.00007  -0.00227   1.93839
   A66        1.92990   0.00015   0.00343  -0.00014   0.00329   1.93319
   A67        1.89266  -0.00004  -0.00323  -0.00013  -0.00336   1.88930
   A68        1.88224  -0.00005   0.00274  -0.00041   0.00234   1.88458
   A69        1.87209   0.00004   0.00052   0.00062   0.00115   1.87324
    D1        0.01974  -0.00002  -0.00169   0.00001  -0.00169   0.01805
    D2       -3.13421  -0.00002  -0.00063   0.00003  -0.00061  -3.13482
    D3       -3.12521   0.00001  -0.00108  -0.00002  -0.00110  -3.12630
    D4        0.00403   0.00001  -0.00001  -0.00001  -0.00002   0.00401
    D5       -0.00129   0.00003  -0.00004   0.00052   0.00047  -0.00082
    D6        3.13237   0.00004   0.00085   0.00039   0.00125   3.13361
    D7       -3.13957  -0.00000  -0.00065   0.00055  -0.00011  -3.13967
    D8       -0.00591   0.00002   0.00024   0.00042   0.00066  -0.00524
    D9       -0.00607  -0.00000   0.00140  -0.00013   0.00127  -0.00480
   D10        3.13074  -0.00003   0.00104  -0.00025   0.00080   3.13153
   D11       -3.13532  -0.00001   0.00034  -0.00015   0.00019  -3.13513
   D12        0.00149  -0.00003  -0.00002  -0.00027  -0.00028   0.00120
   D13       -0.02525   0.00002   0.00062  -0.00027   0.00035  -0.02490
   D14        3.07821  -0.00005   0.00310   0.00154   0.00464   3.08285
   D15        3.12099   0.00005   0.00097  -0.00016   0.00081   3.12180
   D16       -0.05873  -0.00002   0.00344   0.00165   0.00510  -0.05364
   D17        0.04463  -0.00002  -0.00243   0.00081  -0.00162   0.04300
   D18       -3.08443  -0.00021  -0.00566  -0.00220  -0.00786  -3.09229
   D19       -3.05739   0.00005  -0.00501  -0.00107  -0.00608  -3.06347
   D20        0.09673  -0.00014  -0.00824  -0.00408  -0.01232   0.08441
   D21       -2.78799  -0.00001  -0.00339  -0.00288  -0.00627  -2.79426
   D22        0.32943  -0.00013  -0.00242  -0.00324  -0.00566   0.32376
   D23        0.31310  -0.00009  -0.00075  -0.00096  -0.00170   0.31140
   D24       -2.85267  -0.00021   0.00022  -0.00132  -0.00110  -2.85377
   D25       -0.03195  -0.00001   0.00217  -0.00095   0.00123  -0.03073
   D26        3.11761  -0.00002   0.00128  -0.00082   0.00045   3.11806
   D27        3.09764   0.00018   0.00526   0.00194   0.00720   3.10484
   D28       -0.03599   0.00016   0.00437   0.00206   0.00643  -0.02956
   D29        2.59085   0.00076   0.01753   0.00381   0.02134   2.61219
   D30       -0.53892   0.00058   0.01449   0.00097   0.01546  -0.52346
   D31       -0.50469  -0.00004  -0.01724   0.00020  -0.01704  -0.52173
   D32       -3.06719  -0.00080  -0.00746   0.00150  -0.00596  -3.07315
   D33        0.06843  -0.00058  -0.00393   0.00120  -0.00272   0.06571
   D34        2.23830   0.00018   0.01033  -0.00057   0.00976   2.24806
   D35       -0.87174   0.00009   0.00773  -0.00109   0.00664  -0.86509
   D36       -0.89850  -0.00001   0.00749  -0.00034   0.00715  -0.89135
   D37        2.27464  -0.00010   0.00489  -0.00085   0.00404   2.27869
   D38       -0.90033  -0.00083   0.00577   0.00135   0.00711  -0.89322
   D39        2.23543  -0.00061   0.00922   0.00106   0.01028   2.24571
   D40       -3.09081  -0.00009  -0.00271  -0.00051  -0.00322  -3.09403
   D41        0.03825  -0.00006  -0.00197  -0.00054  -0.00250   0.03574
   D42        0.01980  -0.00000  -0.00017   0.00000  -0.00017   0.01963
   D43       -3.13433   0.00003   0.00057  -0.00003   0.00054  -3.13378
   D44        3.09769   0.00008   0.00224   0.00052   0.00275   3.10044
   D45       -0.05121   0.00007   0.00207   0.00043   0.00250  -0.04870
   D46       -0.01313  -0.00001  -0.00031   0.00000  -0.00030  -0.01343
   D47        3.12116  -0.00002  -0.00048  -0.00008  -0.00056   3.12061
   D48       -0.01408   0.00001   0.00031  -0.00001   0.00030  -0.01378
   D49        3.12664   0.00002   0.00056  -0.00001   0.00055   3.12719
   D50        3.14007  -0.00003  -0.00044   0.00002  -0.00042   3.13964
   D51       -0.00241  -0.00002  -0.00018   0.00002  -0.00017  -0.00257
   D52        0.00069   0.00002   0.00065  -0.00000   0.00065   0.00134
   D53        3.13577  -0.00000   0.00013  -0.00003   0.00010   3.13587
   D54       -3.13354   0.00003   0.00082   0.00008   0.00091  -3.13263
   D55        0.00154   0.00001   0.00030   0.00006   0.00036   0.00189
   D56        0.00128  -0.00000   0.00004   0.00001   0.00005   0.00132
   D57       -3.13370   0.00000   0.00010   0.00002   0.00013  -3.13357
   D58       -3.13943  -0.00001  -0.00022   0.00001  -0.00021  -3.13964
   D59        0.00878  -0.00001  -0.00016   0.00003  -0.00013   0.00865
   D60        0.00537  -0.00001  -0.00051  -0.00000  -0.00051   0.00485
   D61        3.14034  -0.00001  -0.00058  -0.00002  -0.00060   3.13974
   D62       -3.12968   0.00001   0.00002   0.00002   0.00004  -3.12964
   D63        0.00529   0.00001  -0.00005   0.00001  -0.00004   0.00525
   D64       -0.02373   0.00006   0.00061   0.00096   0.00157  -0.02216
   D65       -3.12200   0.00036   0.00198   0.00288   0.00486  -3.11714
   D66        3.14152  -0.00004   0.00209   0.00009   0.00218  -3.13949
   D67        0.04325   0.00026   0.00345   0.00201   0.00547   0.04872
   D68        0.01828   0.00001   0.00094  -0.00035   0.00059   0.01888
   D69       -3.12210  -0.00008   0.00082  -0.00092  -0.00010  -3.12220
   D70        3.13627   0.00011  -0.00053   0.00052  -0.00001   3.13627
   D71       -0.00411   0.00002  -0.00065  -0.00005  -0.00070  -0.00481
   D72        0.00474  -0.00005  -0.00046  -0.00053  -0.00099   0.00375
   D73        3.11823   0.00011   0.00079  -0.00039   0.00040   3.11863
   D74        3.10490  -0.00033  -0.00182  -0.00232  -0.00414   3.10076
   D75       -0.06480  -0.00017  -0.00058  -0.00217  -0.00275  -0.06755
   D76       -0.61514   0.00004  -0.02210   0.00056  -0.02154  -0.63668
   D77        2.56926   0.00033  -0.02073   0.00245  -0.01828   2.55098
   D78        0.02039  -0.00003  -0.00126  -0.00052  -0.00178   0.01861
   D79        3.13102   0.00010  -0.00094   0.00088  -0.00006   3.13096
   D80       -3.09324  -0.00019  -0.00249  -0.00067  -0.00316  -3.09640
   D81        0.01739  -0.00006  -0.00217   0.00074  -0.00144   0.01595
   D82       -0.02566   0.00010   0.00274   0.00111   0.00385  -0.02181
   D83        3.09410   0.00018   0.01282   0.00026   0.01308   3.10718
   D84       -3.13614  -0.00003   0.00242  -0.00030   0.00211  -3.13402
   D85       -0.01638   0.00005   0.01250  -0.00116   0.01134  -0.00503
   D86        0.00632  -0.00009  -0.00258  -0.00067  -0.00326   0.00306
   D87       -3.13649   0.00000  -0.00246  -0.00010  -0.00256  -3.13905
   D88       -3.11374  -0.00015  -0.01253   0.00020  -0.01232  -3.12606
   D89        0.02664  -0.00006  -0.01240   0.00077  -0.01162   0.01502
   D90        0.20467  -0.00001  -0.14433   0.00048  -0.14386   0.06081
   D91        2.31765  -0.00014  -0.15076   0.00035  -0.15042   2.16723
   D92       -1.88780  -0.00003  -0.14939   0.00109  -0.14830  -2.03611
   D93       -2.95927   0.00006  -0.13402  -0.00042  -0.13443  -3.09370
   D94       -0.84629  -0.00007  -0.14045  -0.00054  -0.14099  -0.98728
   D95        1.23144   0.00004  -0.13908   0.00019  -0.13888   1.09256
         Item               Value     Threshold  Converged?
 Maximum Force            0.001272     0.000450     NO 
 RMS     Force            0.000212     0.000300     YES
 Maximum Displacement     0.297714     0.001800     NO 
 RMS     Displacement     0.046387     0.001200     NO 
 Predicted change in Energy=-2.913162D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.324418   -3.036249    2.176109
      2          6           0       -2.680835   -2.772710    2.331364
      3          6           0       -3.371972   -2.087092    1.340382
      4          6           0       -2.734434   -1.644499    0.180749
      5          6           0       -1.368192   -1.891943    0.071219
      6          6           0       -0.659822   -2.593151    1.038139
      7          1           0       -0.777994   -3.583010    2.936772
      8          1           0       -3.202304   -3.110857    3.220318
      9          1           0       -4.431572   -1.882463    1.443107
     10          1           0        0.398062   -2.788538    0.914354
     11         53           0       -0.246610   -1.185754   -1.619348
     12          6           0       -3.552672   -0.960134   -0.920926
     13          8           0       -3.009501   -0.949882   -2.053881
     14          8           0       -4.666967   -0.510893   -0.603760
     15          6           0        1.811776   -0.719206   -1.260094
     16          6           0        2.312553   -0.282939   -0.094404
     17          6           0        3.770612    0.065635   -0.106464
     18          6           0        4.223094    1.298724    0.376343
     19          6           0        4.706107   -0.828252   -0.635124
     20          6           0        5.569021    1.635923    0.309689
     21          1           0        3.512955    2.002713    0.797056
     22          6           0        6.055459   -0.493513   -0.695211
     23          1           0        4.369977   -1.794762   -0.994261
     24          6           0        6.491759    0.740524   -0.225932
     25          1           0        5.898876    2.602056    0.676919
     26          1           0        6.766958   -1.203122   -1.104220
     27          1           0        7.543488    1.002154   -0.270542
     28          6           0        0.103958    1.968410    0.219073
     29          6           0        0.118696    0.973647    1.197326
     30          6           0       -1.009838    0.777512    1.988128
     31          6           0       -2.140770    1.565171    1.798231
     32          6           0       -2.180476    2.544507    0.808218
     33          6           0       -1.037239    2.732021    0.025195
     34          1           0        0.975673    2.130952   -0.405681
     35          1           0       -1.020677   -0.006239    2.738349
     36          1           0       -3.015721    1.391957    2.417241
     37          1           0       -1.040804    3.490635   -0.752042
     38         16           0        1.559178   -0.021788    1.528149
     39          6           0       -3.414955    3.370135    0.568245
     40          1           0       -4.197240    3.134134    1.292834
     41          1           0       -3.193029    4.439153    0.639612
     42          1           0       -3.815804    3.186588   -0.433438
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390476   0.000000
     3  C    2.406619   1.389168   0.000000
     4  C    2.811863   2.429172   1.395382   0.000000
     5  C    2.396230   2.758086   2.379915   1.392783   0.000000
     6  C    1.390324   2.406068   2.775465   2.437021   1.388673
     7  H    1.084497   2.154973   3.393369   3.896299   3.379266
     8  H    2.149975   1.084671   2.147333   3.407064   3.842726
     9  H    3.394543   2.155603   1.084057   2.128486   3.356556
    10  H    2.149494   3.389361   3.858326   3.414605   2.152768
    11  I    4.357924   4.904285   4.397761   3.104845   2.148177
    12  C    4.343615   3.823993   2.533022   1.533479   2.573825
    13  O    5.008518   4.760368   3.598007   2.356211   2.845598
    14  O    5.027696   4.204223   2.817996   2.373858   3.639342
    15  C    5.197297   6.107291   5.958593   4.858006   3.641415
    16  C    5.095440   6.084179   6.134118   5.234657   4.020474
    17  C    6.386795   7.457907   7.598954   6.732211   5.501907
    18  C    7.266776   8.250025   8.371269   7.556984   6.444838
    19  C    7.010387   8.194381   8.410866   7.529512   6.207050
    20  C    8.534180   9.569918   9.739842   8.928894   7.786375
    21  H    7.119909   7.970056   8.026451   7.260293   6.286556
    22  C    8.317005   9.522485   9.775458   8.908102   7.592997
    23  H    6.634657   7.856851   8.091587   7.202491   5.837060
    24  C    9.007022  10.149830  10.379881   9.538152   8.294396
    25  H    9.285151  10.258496  10.410423   9.633973   8.565814
    26  H    8.921395  10.174853  10.466871   9.598042   8.248442
    27  H   10.046620  11.205191  11.458001  10.622811   9.376067
    28  C    5.560293   5.890251   5.457702   4.594676   4.134176
    29  C    4.372627   4.812339   4.644712   4.003557   3.419147
    30  C    3.831327   3.938796   3.768979   3.479509   3.305896
    31  C    4.688527   4.403761   3.881302   3.642892   3.940950
    32  C    5.809373   5.553660   4.811920   4.271810   4.570019
    33  C    6.162941   6.190468   5.514032   4.696658   4.636021
    34  H    6.217397   6.701295   6.304177   5.325675   4.680258
    35  H    3.096665   3.251941   3.436982   3.487431   3.284849
    36  H    4.746331   4.178992   3.659278   3.781677   4.359148
    37  H    7.159241   7.171234   6.397157   5.487083   5.455006
    38  S    4.221606   5.117659   5.349484   4.783699   3.766911
    39  C    6.928011   6.432890   5.511748   5.075412   5.667957
    40  H    6.863448   6.186182   5.286259   5.119753   5.895534
    41  H    7.857109   7.425317   6.566199   6.118143   6.613311
    42  H    7.193083   6.666747   5.581677   4.988586   5.660120
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144433   0.000000
     8  H    3.390301   2.486082   0.000000
     9  H    3.859427   4.297852   2.485665   0.000000
    10  H    1.082874   2.470722   4.287655   4.942258   0.000000
    11  I    3.035416   5.175658   5.988699   5.232394   3.066621
    12  C    3.856586   5.427720   4.679558   2.685481   4.724363
    13  O    4.216861   6.067916   5.702996   3.888563   4.878787
    14  O    4.805085   6.090761   4.850631   2.475132   5.757330
    15  C    3.860355   5.702804   7.136882   6.902164   3.317974
    16  C    3.931252   5.443342   7.028381   7.099694   3.310724
    17  C    5.292259   6.577515   8.353390   8.571586   4.534586
    18  C    6.279134   7.442983   9.092256   9.282305   5.623703
    19  C    5.891339   7.100880   9.089427   9.430143   4.980247
    20  C    7.564006   8.626902  10.389409  10.661874   6.832298
    21  H    6.212258   7.361448   8.781543   8.867214   5.715978
    22  C    7.246239   8.332609  10.386916  10.792563   6.313793
    23  H    5.483334   6.719558   8.765513   9.133221   4.517357
    24  C    7.991018   9.030224  10.985655  11.357153   7.133560
    25  H    8.374794   9.377770  11.042541  11.287875   7.705441
    26  H    7.853594   8.883681  11.033008  11.504672   6.866661
    27  H    9.051694  10.027844  12.023935  12.436225   8.174989
    28  C    4.697027   6.243555   6.762972   6.074415   4.816478
    29  C    3.654241   4.959118   5.639566   5.377984   3.783141
    30  C    3.519426   4.468537   4.630832   4.368155   3.981442
    31  C    4.479128   5.445842   5.001441   4.154523   5.116804
    32  C    5.362908   6.636578   6.232616   5.006854   5.924651
    33  C    5.433779   6.958743   7.002538   5.901308   5.772976
    34  H    5.203518   6.848116   7.621018   6.983109   5.126158
    35  H    3.116576   3.590481   3.824975   4.102691   3.616761
    36  H    4.830452   5.479747   4.577671   3.698026   5.602599
    37  H    6.353137   7.982034   8.001963   6.722066   6.653963
    38  S    3.431614   4.486523   5.922625   6.273630   3.062652
    39  C    6.585767   7.804467   7.005852   5.421133   7.251767
    40  H    6.736467   7.714519   6.610976   5.024315   7.505870
    41  H    7.485269   8.687026   7.978895   6.491719   8.075328
    42  H    6.747677   8.149482   7.306444   5.440208   7.434738
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.386553   0.000000
    13  O    2.806781   1.256474   0.000000
    14  O    4.585456   1.242604   2.245608   0.000000
    15  C    2.140954   5.380556   4.891628   6.515234   0.000000
    16  C    3.112852   5.961761   5.710397   7.001793   1.341619
    17  C    4.471338   7.439491   7.126966   8.471860   2.404969
    18  C    5.489414   8.200480   7.954411   9.125157   3.544632
    19  C    5.062204   8.264775   7.845908   9.378497   2.963044
    20  C    6.745710   9.563430   9.266277  10.498507   4.704013
    21  H    5.489960   7.851943   7.706367   8.671310   3.812442
    22  C    6.406973   9.622103   9.177568  10.722830   4.287059
    23  H    4.698351   7.966828   7.502887   9.136036   2.787809
    24  C    7.145472  10.211065   9.822057  11.235032   5.010243
    25  H    7.575443  10.226146   9.971595  11.089076   5.611344
    26  H    7.032482  10.324118   9.825739  11.465787   4.981195
    27  H    8.203161  11.287087  10.879170  12.308353   6.065873
    28  C    3.667620   4.821504   4.834912   5.439275   3.511104
    29  C    3.567929   4.658910   4.904685   5.324503   3.430916
    30  C    4.177417   4.236509   4.829118   4.663953   4.555504
    31  C    4.778626   3.970445   4.681767   4.057248   5.494938
    32  C    4.852604   4.141904   4.592347   4.184708   5.555881
    33  C    4.321871   4.566679   4.665703   4.907851   4.656159
    34  H    3.737312   5.506922   5.299973   6.233615   3.090710
    35  H    4.580389   4.550956   5.273647   4.971900   4.951632
    36  H    5.532324   4.118738   5.047294   3.933687   6.425304
    37  H    4.821989   5.113448   5.028792   5.402154   5.110586
    38  S    3.810830   5.745387   5.879212   6.599177   2.885220
    39  C    5.964905   4.581247   5.069761   4.243054   6.883621
    40  H    6.538327   4.698854   5.412062   4.135690   7.581158
    41  H    6.739722   5.631777   6.027461   5.312383   7.434085
    42  H    5.767399   4.183561   4.515124   3.798006   6.899873
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499194   0.000000
    18  C    2.524564   1.399411   0.000000
    19  C    2.513731   1.397736   2.404245   0.000000
    20  C    3.801303   2.423482   1.389124   2.776590   0.000000
    21  H    2.731276   2.152906   1.084848   3.389559   2.144637
    22  C    3.796663   2.424829   2.778112   1.391550   2.404359
    23  H    2.707091   2.146742   3.386708   1.084484   3.861036
    24  C    4.304711   2.806134   2.412709   2.411856   1.392866
    25  H    4.666888   3.402444   2.144123   3.861497   1.084930
    26  H    4.659205   3.403433   3.862972   2.146552   3.390335
    27  H    5.389357   3.890834   3.395797   3.396180   2.153335
    28  C    3.169342   4.143775   4.176181   5.452590   5.475917
    29  C    2.839117   3.982567   4.198305   5.258237   5.561704
    30  C    4.061992   5.267522   5.500281   6.490914   6.843641
    31  C    5.179736   6.389124   6.526218   7.650452   7.852493
    32  C    5.384839   6.511290   6.537905   7.802805   7.818489
    33  C    4.508369   5.499306   5.463400   6.789520   6.702614
    34  H    2.776871   3.488086   3.442369   4.767144   4.675003
    35  H    4.383090   5.572663   5.897384   6.697170   7.212435
    36  H    6.124062   7.360878   7.521595   8.594934   8.843025
    37  H    5.090909   5.941138   5.812602   7.189815   6.946727
    38  S    1.807886   2.751370   3.188551   3.902985   4.506827
    39  C    6.825569   7.937715   7.916271   9.220965   9.153478
    40  H    7.481860   8.652190   8.666643   9.934139   9.929304
    41  H    7.290293   8.256911   8.057945   9.579502   9.205458
    42  H    7.050484   8.209809   8.297207   9.422451   9.541055
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862943   0.000000
    23  H    4.285338   2.150240   0.000000
    24  C    3.393066   1.390477   3.394107   0.000000
    25  H    2.462979   3.389661   4.945946   2.152196   0.000000
    26  H    4.947804   1.084926   2.471366   2.150554   4.290151
    27  H    4.287900   2.152114   4.291583   1.084701   2.482361
    28  C    3.457817   6.505178   5.816576   6.519949   5.847410
    29  C    3.569340   6.401516   5.526349   6.534213   6.027688
    30  C    4.834814   7.663826   6.667357   7.821598   7.264886
    31  C    5.758333   8.810993   7.840726   8.904933   8.183421
    32  C    5.719163   8.906205   8.061428   8.918043   8.080624
    33  C    4.672464   7.824922   7.125239   7.791978   6.967878
    34  H    2.810840   5.725021   5.222926   5.691467   5.062794
    35  H    5.325254   7.880259   6.796348   8.110568   7.676778
    36  H    6.754378   9.773876   8.737394   9.889535   9.163138
    37  H    5.034912   8.138403   7.567737   8.036131   7.140774
    38  S    2.906948   5.038094   4.172119   5.290394   5.142191
    39  C    7.065276  10.305961   9.472209  10.280493   9.346079
    40  H    7.808522  11.055767  10.145050  11.058514  10.128871
    41  H    7.136613  10.566337   9.936312  10.403083   9.275724
    42  H    7.525050  10.538192   9.598717  10.595855   9.795385
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482188   0.000000
    28  C    7.497019   7.517977   0.000000
    29  C    7.364430   7.568553   1.395259   0.000000
    30  C    8.600238   8.849376   2.405896   1.391914   0.000000
    31  C    9.769099   9.918754   2.774012   2.411674   1.391213
    32  C    9.887301   9.904447   2.428502   2.811619   2.425872
    33  C    8.812855   8.758355   1.386730   2.408725   2.770192
    34  H    6.718853   6.665482   1.084723   2.154854   3.391810
    35  H    8.766135   9.133193   3.392756   2.152464   1.084995
    36  H   10.716153  10.902890   3.859616   3.389357   2.141318
    37  H    9.116827   8.950668   2.137923   3.388171   3.856233
    38  S    5.953645   6.332118   2.791457   1.781944   2.729525
    39  C   11.286415  11.242703   3.803880   4.315737   3.810820
    40  H   12.032095  12.034708   4.583905   4.827435   4.024504
    41  H   11.579186  11.309914   4.141443   4.825795   4.471289
    42  H   11.476687  11.568570   4.156232   4.799665   4.420528
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393127   0.000000
    33  C    2.392275   1.398313   0.000000
    34  H    3.858698   3.406737   2.144470   0.000000
    35  H    2.146569   3.402477   3.854809   4.293940   0.000000
    36  H    1.085686   2.148246   3.381131   4.944312   2.457287
    37  H    3.379531   2.151377   1.086096   2.456600   4.940786
    38  S    4.034972   4.592297   4.072311   2.952027   2.849646
    39  C    2.528697   1.504388   2.521037   4.664946   4.673523
    40  H    2.635553   2.156351   3.428442   5.536277   4.694892
    41  H    3.272525   2.154848   2.817666   4.878371   5.374506
    42  H    3.227240   2.151342   2.852613   4.906464   5.297840
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283585   0.000000
    38  S    4.870201   4.929127   0.000000
    39  C    2.737035   2.719240   6.096602   0.000000
    40  H    2.386516   3.777791   6.568986   1.092107   0.000000
    41  H    3.532252   2.732849   6.578219   1.094140   1.771500
    42  H    3.462254   2.809729   6.559873   1.094412   1.768689
                   41         42
    41  H    0.000000
    42  H    1.763010   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.784438   -1.740209    2.861709
      2          6           0       -3.109372   -1.321490    2.810250
      3          6           0       -3.671365   -0.945946    1.596612
      4          6           0       -2.933042   -0.971861    0.412847
      5          6           0       -1.598805   -1.361141    0.502946
      6          6           0       -1.020256   -1.760839    1.700416
      7          1           0       -1.339525   -2.049117    3.801263
      8          1           0       -3.707736   -1.297668    3.714632
      9          1           0       -4.705604   -0.626184    1.539339
     10          1           0        0.014327   -2.078767    1.734703
     11         53           0       -0.324965   -1.358629   -1.226792
     12          6           0       -3.615945   -0.623059   -0.915135
     13          8           0       -3.020376   -1.037778   -1.940822
     14          8           0       -4.687904    0.002481   -0.854559
     15          6           0        1.752390   -0.982732   -0.870445
     16          6           0        2.240871   -0.229924    0.126854
     17          6           0        3.727362   -0.035224    0.122322
     18          6           0        4.289252    1.243214    0.213028
     19          6           0        4.583007   -1.132808   -0.007477
     20          6           0        5.665838    1.418984    0.151523
     21          1           0        3.641593    2.106727    0.321557
     22          6           0        5.962400   -0.957468   -0.061712
     23          1           0        4.160044   -2.130088   -0.058872
     24          6           0        6.508991    0.318792    0.014608
     25          1           0        6.082134    2.419151    0.210146
     26          1           0        6.610218   -1.822490   -0.157275
     27          1           0        7.584107    0.456877   -0.025805
     28          6           0        0.281946    2.183203   -0.492952
     29          6           0        0.138950    1.572795    0.753524
     30          6           0       -1.041556    1.750915    1.469140
     31          6           0       -2.067908    2.527242    0.940565
     32          6           0       -1.950829    3.121460   -0.314027
     33          6           0       -0.757059    2.936531   -1.018296
     34          1           0        1.195704    2.051363   -1.062416
     35          1           0       -1.175505    1.265150    2.430028
     36          1           0       -2.985777    2.647438    1.507825
     37          1           0       -0.638870    3.390986   -1.997636
     38         16           0        1.442754    0.620871    1.508016
     39          6           0       -3.073332    3.925938   -0.910673
     40          1           0       -3.911300    4.014078   -0.215880
     41          1           0       -2.738379    4.933939   -1.173127
     42          1           0       -3.442687    3.456124   -1.827510
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2610862           0.1130205           0.1021810
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3362.7247163574 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3362.6878428364 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3362.6824712579 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.09D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.58D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999943   -0.010650   -0.001011   -0.000178 Ang=  -1.23 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38234700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.32D-14 for    434.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.20D-15 for   2424    134.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.32D-14 for    434.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.58D-15 for   2637   2549.
 Error on total polarization charges =  0.06481
 SCF Done:  E(RwB97XD) =  -8316.25175482     A.U. after   15 cycles
            NFock= 15  Conv=0.52D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000006802    0.000007398    0.000001679
      2        6           0.000003495   -0.000013519   -0.000004461
      3        6           0.000001641    0.000014322   -0.000025916
      4        6          -0.000019129    0.000004668    0.000027270
      5        6          -0.000003215    0.000061476   -0.000029296
      6        6          -0.000040330   -0.000020731    0.000038708
      7        1          -0.000004210   -0.000002878   -0.000009346
      8        1          -0.000007166    0.000003869   -0.000007283
      9        1           0.000004960    0.000004759   -0.000012211
     10        1           0.000011230    0.000008542    0.000001061
     11       53           0.000097205   -0.000064324   -0.000155517
     12        6          -0.000050491   -0.000002760    0.000040597
     13        8          -0.000076751    0.000029030   -0.000018340
     14        8           0.000051890    0.000011162   -0.000026859
     15        6          -0.000070948    0.000012372    0.000007323
     16        6           0.000076160   -0.000036973    0.000085904
     17        6           0.000006218   -0.000014352   -0.000015389
     18        6           0.000004263   -0.000003299    0.000008471
     19        6          -0.000002477   -0.000008795    0.000016592
     20        6          -0.000001968   -0.000003324    0.000005865
     21        1           0.000000278    0.000000081    0.000001086
     22        6           0.000006643   -0.000002851    0.000000633
     23        1          -0.000004132    0.000000150   -0.000001946
     24        6          -0.000002356   -0.000004796    0.000002536
     25        1           0.000002047   -0.000005300    0.000007404
     26        1           0.000000841   -0.000003530    0.000004172
     27        1           0.000000801   -0.000005145    0.000004575
     28        6          -0.000060562    0.000048246   -0.000050704
     29        6          -0.000013731   -0.000001622    0.000117678
     30        6           0.000099502    0.000017223   -0.000004084
     31        6           0.000005836    0.000063774   -0.000011660
     32        6          -0.000089164   -0.000155168    0.000145745
     33        6           0.000055054   -0.000003423   -0.000021213
     34        1          -0.000008124    0.000003017    0.000005966
     35        1           0.000009946   -0.000007286   -0.000003089
     36        1           0.000011658   -0.000016890   -0.000021579
     37        1           0.000005143    0.000000918   -0.000005717
     38       16          -0.000033074   -0.000000709   -0.000017130
     39        6          -0.000008286    0.000003669   -0.000032242
     40        1           0.000069663    0.000019283    0.000001526
     41        1          -0.000034411    0.000052124   -0.000035382
     42        1          -0.000000754    0.000011592   -0.000015424
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000155517 RMS     0.000039148

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000371450 RMS     0.000065551
 Search for a local minimum.
 Step number  21 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   18   19   20   21
 DE= -1.01D-05 DEPred=-2.91D-05 R= 3.46D-01
 Trust test= 3.46D-01 RLast= 3.55D-01 DXMaxT set to 1.08D-01
 ITU=  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1
 ITU=  0
     Eigenvalues ---    0.00022   0.00496   0.00633   0.00969   0.01526
     Eigenvalues ---    0.01660   0.01724   0.01741   0.01763   0.01802
     Eigenvalues ---    0.01825   0.01866   0.01945   0.02095   0.02191
     Eigenvalues ---    0.02308   0.02342   0.02354   0.02423   0.02474
     Eigenvalues ---    0.02533   0.02561   0.02633   0.02709   0.02723
     Eigenvalues ---    0.02765   0.02818   0.02874   0.02913   0.02952
     Eigenvalues ---    0.03053   0.03210   0.04423   0.05655   0.05753
     Eigenvalues ---    0.06758   0.09049   0.10542   0.10697   0.11126
     Eigenvalues ---    0.11166   0.11201   0.11396   0.11589   0.11767
     Eigenvalues ---    0.12136   0.12205   0.12233   0.12246   0.12467
     Eigenvalues ---    0.12541   0.12716   0.12944   0.13828   0.14354
     Eigenvalues ---    0.14555   0.15027   0.17150   0.17522   0.18614
     Eigenvalues ---    0.18745   0.18900   0.19183   0.19256   0.19370
     Eigenvalues ---    0.19456   0.19556   0.19709   0.20306   0.20928
     Eigenvalues ---    0.21871   0.23858   0.24545   0.25810   0.26227
     Eigenvalues ---    0.28147   0.28866   0.29254   0.30802   0.32446
     Eigenvalues ---    0.32927   0.33612   0.34198   0.34508   0.34700
     Eigenvalues ---    0.35814   0.36038   0.36089   0.36107   0.36155
     Eigenvalues ---    0.36203   0.36250   0.36270   0.36294   0.36346
     Eigenvalues ---    0.36466   0.36564   0.37247   0.39955   0.41785
     Eigenvalues ---    0.42299   0.42494   0.42653   0.42848   0.45262
     Eigenvalues ---    0.47398   0.47408   0.47780   0.47795   0.48033
     Eigenvalues ---    0.48440   0.51596   0.51702   0.51719   0.55276
     Eigenvalues ---    0.58470   0.76223   0.79844   1.35287   3.57189
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    21   20   19   18   17   16
 RFO step:  Lambda=-1.88452811D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.36385    0.25486    0.10295   -0.26943   -0.78910
                  RFO-DIIS coefs:    0.33689
 Iteration  1 RMS(Cart)=  0.05502434 RMS(Int)=  0.00441531
 Iteration  2 RMS(Cart)=  0.00464450 RMS(Int)=  0.00002666
 Iteration  3 RMS(Cart)=  0.00003516 RMS(Int)=  0.00000299
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000299
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62762  -0.00003   0.00006  -0.00002   0.00004   2.62765
    R2        2.62733  -0.00003   0.00011  -0.00010   0.00002   2.62735
    R3        2.04940  -0.00000   0.00005  -0.00002   0.00003   2.04943
    R4        2.62515  -0.00000  -0.00004   0.00003  -0.00001   2.62513
    R5        2.04973  -0.00000   0.00006  -0.00002   0.00003   2.04976
    R6        2.63689  -0.00002   0.00022  -0.00018   0.00003   2.63692
    R7        2.04857  -0.00001   0.00002  -0.00002   0.00001   2.04858
    R8        2.63198   0.00011  -0.00016   0.00006  -0.00010   2.63188
    R9        2.89785   0.00005   0.00008  -0.00002   0.00006   2.89791
   R10        2.62421   0.00004  -0.00048   0.00028  -0.00020   2.62401
   R11        4.05947   0.00004  -0.00070   0.00022  -0.00047   4.05899
   R12        2.04634   0.00001  -0.00021   0.00016  -0.00005   2.04629
   R13        4.04582   0.00001  -0.00236  -0.00006  -0.00242   4.04340
   R14        2.37439  -0.00002   0.00004  -0.00003   0.00001   2.37441
   R15        2.34818  -0.00005   0.00039  -0.00009   0.00029   2.34847
   R16        2.53529   0.00013  -0.00023   0.00008  -0.00015   2.53514
   R17        2.83307   0.00000  -0.00005   0.00007   0.00002   2.83309
   R18        3.41641   0.00005  -0.00213   0.00150  -0.00063   3.41577
   R19        2.64450   0.00000  -0.00001   0.00001   0.00000   2.64450
   R20        2.64134  -0.00000  -0.00015   0.00002  -0.00013   2.64121
   R21        2.62506  -0.00001  -0.00008   0.00003  -0.00005   2.62501
   R22        2.05007   0.00000   0.00005   0.00001   0.00006   2.05012
   R23        2.62965   0.00001   0.00006   0.00003   0.00009   2.62974
   R24        2.04938  -0.00000   0.00001   0.00001   0.00002   2.04939
   R25        2.63213  -0.00000   0.00012  -0.00001   0.00010   2.63224
   R26        2.05022   0.00000  -0.00002   0.00002  -0.00000   2.05022
   R27        2.62762   0.00000  -0.00010   0.00005  -0.00005   2.62757
   R28        2.05021  -0.00000  -0.00001   0.00001   0.00000   2.05022
   R29        2.04979  -0.00000  -0.00000   0.00001   0.00000   2.04979
   R30        2.63666   0.00004  -0.00030   0.00027  -0.00003   2.63663
   R31        2.62054  -0.00003   0.00008  -0.00017  -0.00009   2.62045
   R32        2.04983  -0.00001  -0.00001  -0.00006  -0.00007   2.04976
   R33        2.63034  -0.00008   0.00020  -0.00017   0.00003   2.63037
   R34        3.36739  -0.00002  -0.00050   0.00033  -0.00017   3.36722
   R35        2.62901   0.00001  -0.00028   0.00029   0.00000   2.62902
   R36        2.05034   0.00000  -0.00002   0.00005   0.00003   2.05037
   R37        2.63263  -0.00006   0.00032  -0.00039  -0.00007   2.63256
   R38        2.05165  -0.00002  -0.00000  -0.00002  -0.00002   2.05163
   R39        2.64243   0.00006  -0.00046   0.00029  -0.00017   2.64226
   R40        2.84288   0.00004  -0.00036   0.00030  -0.00006   2.84282
   R41        2.05242   0.00000   0.00004   0.00002   0.00006   2.05249
   R42        2.06378  -0.00005  -0.00003  -0.00010  -0.00013   2.06365
   R43        2.06763   0.00004  -0.00092  -0.00004  -0.00096   2.06667
   R44        2.06814   0.00001   0.00098   0.00012   0.00111   2.06925
    A1        2.09127  -0.00001   0.00006  -0.00015  -0.00009   2.09118
    A2        2.10453   0.00001  -0.00020   0.00015  -0.00005   2.10448
    A3        2.08739   0.00000   0.00013  -0.00000   0.00013   2.08752
    A4        2.09350  -0.00000   0.00019  -0.00007   0.00013   2.09363
    A5        2.09602   0.00000  -0.00030   0.00013  -0.00016   2.09586
    A6        2.09361  -0.00000   0.00010  -0.00007   0.00003   2.09364
    A7        2.12008   0.00004  -0.00018   0.00013  -0.00005   2.12003
    A8        2.10814  -0.00001  -0.00041   0.00025  -0.00016   2.10798
    A9        2.05495  -0.00003   0.00059  -0.00038   0.00021   2.05516
   A10        2.04563  -0.00003  -0.00036   0.00016  -0.00021   2.04542
   A11        2.08841  -0.00015   0.00009  -0.00015  -0.00007   2.08834
   A12        2.14862   0.00018   0.00013   0.00007   0.00019   2.14881
   A13        2.13570  -0.00005   0.00083  -0.00048   0.00035   2.13605
   A14        2.11256   0.00015  -0.00059   0.00104   0.00045   2.11300
   A15        2.03491  -0.00010  -0.00027  -0.00054  -0.00081   2.03410
   A16        2.07945   0.00005  -0.00052   0.00037  -0.00015   2.07930
   A17        2.09791  -0.00002   0.00042   0.00008   0.00050   2.09841
   A18        2.10581  -0.00002   0.00011  -0.00045  -0.00035   2.10546
   A19        2.02813  -0.00002   0.00275   0.00067   0.00342   2.03155
   A20        2.00509   0.00011  -0.00040   0.00015  -0.00025   2.00484
   A21        2.04481  -0.00004  -0.00053   0.00016  -0.00037   2.04444
   A22        2.23301  -0.00007   0.00091  -0.00031   0.00059   2.23360
   A23        2.18404   0.00037   0.00197   0.00070   0.00267   2.18672
   A24        2.01710  -0.00013  -0.00061   0.00024  -0.00038   2.01673
   A25        2.30666   0.00025  -0.00065   0.00029  -0.00036   2.30630
   A26        1.95942  -0.00012   0.00126  -0.00053   0.00073   1.96015
   A27        2.11363  -0.00003  -0.00112   0.00026  -0.00086   2.11277
   A28        2.10050   0.00002   0.00077  -0.00011   0.00066   2.10116
   A29        2.06872   0.00000   0.00031  -0.00014   0.00016   2.06888
   A30        2.10670   0.00000  -0.00013   0.00009  -0.00004   2.10666
   A31        2.08742  -0.00000  -0.00012   0.00001  -0.00012   2.08730
   A32        2.08901  -0.00000   0.00024  -0.00009   0.00015   2.08916
   A33        2.10771  -0.00001  -0.00022   0.00010  -0.00012   2.10759
   A34        2.08032  -0.00000   0.00036  -0.00017   0.00019   2.08051
   A35        2.09512   0.00001  -0.00014   0.00007  -0.00006   2.09506
   A36        2.09934  -0.00000  -0.00009   0.00002  -0.00007   2.09927
   A37        2.08806   0.00000   0.00005  -0.00001   0.00004   2.08809
   A38        2.09579   0.00000   0.00004  -0.00001   0.00003   2.09582
   A39        2.09807  -0.00000   0.00002  -0.00001   0.00002   2.09808
   A40        2.08847   0.00000  -0.00001   0.00003   0.00002   2.08849
   A41        2.09663  -0.00000  -0.00001  -0.00002  -0.00003   2.09659
   A42        2.08568   0.00000   0.00011  -0.00006   0.00005   2.08573
   A43        2.09798  -0.00000  -0.00004   0.00001  -0.00003   2.09795
   A44        2.09951  -0.00000  -0.00007   0.00005  -0.00002   2.09949
   A45        2.09360  -0.00002  -0.00016   0.00009  -0.00007   2.09353
   A46        2.09690   0.00002  -0.00017   0.00017   0.00001   2.09690
   A47        2.09243   0.00001   0.00034  -0.00025   0.00009   2.09252
   A48        2.08316  -0.00000   0.00027  -0.00044  -0.00018   2.08298
   A49        2.13765   0.00018   0.00060   0.00134   0.00193   2.13958
   A50        2.06147  -0.00017  -0.00072  -0.00094  -0.00166   2.05981
   A51        2.09643   0.00003  -0.00028   0.00041   0.00013   2.09656
   A52        2.09755  -0.00003   0.00030  -0.00014   0.00015   2.09770
   A53        2.08890  -0.00000  -0.00001  -0.00027  -0.00028   2.08862
   A54        2.11551  -0.00001   0.00006  -0.00006   0.00000   2.11551
   A55        2.07941  -0.00001   0.00007  -0.00008  -0.00002   2.07940
   A56        2.08790   0.00001  -0.00013   0.00014   0.00001   2.08790
   A57        2.05885  -0.00001  -0.00002  -0.00020  -0.00023   2.05862
   A58        2.12063   0.00009   0.00090   0.00054   0.00144   2.12207
   A59        2.10363  -0.00008  -0.00102  -0.00035  -0.00137   2.10226
   A60        2.11845   0.00001   0.00008   0.00021   0.00030   2.11875
   A61        2.07988  -0.00001   0.00001  -0.00019  -0.00018   2.07969
   A62        2.08485  -0.00000  -0.00009  -0.00002  -0.00011   2.08474
   A63        1.82444   0.00035   0.00062   0.00040   0.00101   1.82546
   A64        1.94267  -0.00006   0.00229  -0.00174   0.00055   1.94322
   A65        1.93839   0.00008   0.00161   0.00122   0.00283   1.94121
   A66        1.93319   0.00000  -0.00410   0.00082  -0.00328   1.92991
   A67        1.88930  -0.00001   0.00346   0.00004   0.00349   1.89279
   A68        1.88458   0.00003  -0.00290  -0.00012  -0.00303   1.88155
   A69        1.87324  -0.00004  -0.00042  -0.00022  -0.00063   1.87260
    D1        0.01805  -0.00001   0.00060  -0.00006   0.00054   0.01859
    D2       -3.13482   0.00000  -0.00006   0.00011   0.00005  -3.13477
    D3       -3.12630  -0.00001   0.00014   0.00016   0.00029  -3.12601
    D4        0.00401   0.00000  -0.00053   0.00033  -0.00020   0.00381
    D5       -0.00082  -0.00000  -0.00087   0.00055  -0.00032  -0.00114
    D6        3.13361  -0.00001  -0.00003   0.00001  -0.00002   3.13359
    D7       -3.13967  -0.00000  -0.00041   0.00034  -0.00008  -3.13975
    D8       -0.00524  -0.00001   0.00043  -0.00021   0.00022  -0.00502
    D9       -0.00480   0.00001  -0.00046   0.00014  -0.00032  -0.00512
   D10        3.13153   0.00001  -0.00014  -0.00000  -0.00014   3.13139
   D11       -3.13513   0.00000   0.00020  -0.00004   0.00017  -3.13496
   D12        0.00120   0.00000   0.00053  -0.00017   0.00035   0.00155
   D13       -0.02490  -0.00000   0.00058  -0.00069  -0.00011  -0.02500
   D14        3.08285   0.00001  -0.00433   0.00159  -0.00274   3.08010
   D15        3.12180  -0.00000   0.00028  -0.00056  -0.00028   3.12152
   D16       -0.05364   0.00001  -0.00464   0.00172  -0.00292  -0.05656
   D17        0.04300  -0.00001  -0.00085   0.00119   0.00034   0.04335
   D18       -3.09229   0.00001   0.00461  -0.00213   0.00248  -3.08981
   D19       -3.06347  -0.00002   0.00425  -0.00116   0.00309  -3.06039
   D20        0.08441  -0.00000   0.00971  -0.00449   0.00522   0.08963
   D21       -2.79426   0.00001   0.00736  -0.00268   0.00468  -2.78958
   D22        0.32376   0.00002   0.00659  -0.00273   0.00386   0.32763
   D23        0.31140   0.00002   0.00214  -0.00027   0.00187   0.31327
   D24       -2.85377   0.00003   0.00137  -0.00031   0.00105  -2.85271
   D25       -0.03073   0.00001   0.00101  -0.00115  -0.00013  -0.03086
   D26        3.11806   0.00001   0.00016  -0.00060  -0.00043   3.11763
   D27        3.10484  -0.00000  -0.00422   0.00205  -0.00217   3.10266
   D28       -0.02956  -0.00000  -0.00507   0.00260  -0.00248  -0.03204
   D29        2.61219  -0.00007  -0.01752   0.00270  -0.01483   2.59736
   D30       -0.52346  -0.00005  -0.01236  -0.00045  -0.01281  -0.53627
   D31       -0.52173   0.00021   0.01490   0.00021   0.01511  -0.50662
   D32       -3.07315   0.00022   0.00189   0.00243   0.00432  -3.06883
   D33        0.06571   0.00021   0.00166   0.00211   0.00377   0.06948
   D34        2.24806  -0.00001  -0.00738   0.00088  -0.00650   2.24156
   D35       -0.86509  -0.00000  -0.00545   0.00037  -0.00508  -0.87017
   D36       -0.89135   0.00000  -0.00719   0.00114  -0.00605  -0.89740
   D37        2.27869   0.00000  -0.00526   0.00063  -0.00463   2.27405
   D38       -0.89322   0.00019  -0.00371  -0.00019  -0.00389  -0.89711
   D39        2.24571   0.00018  -0.00394  -0.00050  -0.00444   2.24127
   D40       -3.09403   0.00000   0.00185  -0.00040   0.00145  -3.09258
   D41        0.03574   0.00000   0.00079  -0.00013   0.00066   0.03641
   D42        0.01963   0.00000  -0.00004   0.00010   0.00006   0.01969
   D43       -3.13378  -0.00000  -0.00110   0.00038  -0.00072  -3.13450
   D44        3.10044  -0.00001  -0.00134   0.00020  -0.00114   3.09931
   D45       -0.04870  -0.00000  -0.00142   0.00041  -0.00102  -0.04972
   D46       -0.01343  -0.00000   0.00057  -0.00031   0.00026  -0.01317
   D47        3.12061   0.00000   0.00048  -0.00010   0.00038   3.12099
   D48       -0.01378   0.00000  -0.00030   0.00011  -0.00019  -0.01397
   D49        3.12719  -0.00000  -0.00054   0.00014  -0.00040   3.12679
   D50        3.13964   0.00000   0.00076  -0.00017   0.00060   3.14024
   D51       -0.00257   0.00000   0.00052  -0.00013   0.00039  -0.00218
   D52        0.00134   0.00000  -0.00076   0.00030  -0.00046   0.00088
   D53        3.13587   0.00000  -0.00048   0.00028  -0.00021   3.13566
   D54       -3.13263  -0.00000  -0.00068   0.00009  -0.00059  -3.13322
   D55        0.00189  -0.00000  -0.00040   0.00007  -0.00033   0.00156
   D56        0.00132  -0.00000   0.00011  -0.00012  -0.00001   0.00132
   D57       -3.13357  -0.00000  -0.00003  -0.00008  -0.00011  -3.13368
   D58       -3.13964  -0.00000   0.00035  -0.00015   0.00020  -3.13944
   D59        0.00865  -0.00000   0.00021  -0.00011   0.00010   0.00875
   D60        0.00485   0.00000   0.00041  -0.00008   0.00033   0.00518
   D61        3.13974   0.00000   0.00055  -0.00013   0.00043   3.14017
   D62       -3.12964  -0.00000   0.00013  -0.00006   0.00007  -3.12957
   D63        0.00525  -0.00000   0.00027  -0.00010   0.00017   0.00542
   D64       -0.02216  -0.00002  -0.00152   0.00036  -0.00116  -0.02332
   D65       -3.11714  -0.00006  -0.00513   0.00136  -0.00378  -3.12091
   D66       -3.13949   0.00001  -0.00234   0.00002  -0.00232   3.14138
   D67        0.04872  -0.00003  -0.00596   0.00102  -0.00493   0.04379
   D68        0.01888   0.00001  -0.00127  -0.00013  -0.00141   0.01747
   D69       -3.12220   0.00002  -0.00058  -0.00033  -0.00091  -3.12311
   D70        3.13627  -0.00002  -0.00046   0.00021  -0.00025   3.13602
   D71       -0.00481  -0.00001   0.00024   0.00001   0.00025  -0.00456
   D72        0.00375   0.00001   0.00183  -0.00043   0.00140   0.00516
   D73        3.11863  -0.00001   0.00215  -0.00071   0.00144   3.12007
   D74        3.10076   0.00006   0.00533  -0.00133   0.00399   3.10476
   D75       -0.06755   0.00004   0.00565  -0.00161   0.00403  -0.06351
   D76       -0.63668   0.00014   0.03209  -0.00398   0.02812  -0.60856
   D77        2.55098   0.00010   0.02849  -0.00300   0.02549   2.57647
   D78        0.01861   0.00001   0.00063   0.00029   0.00092   0.01953
   D79        3.13096  -0.00002   0.00071  -0.00006   0.00064   3.13160
   D80       -3.09640   0.00003   0.00031   0.00057   0.00087  -3.09553
   D81        0.01595  -0.00000   0.00039   0.00021   0.00059   0.01654
   D82       -0.02181  -0.00002  -0.00332  -0.00007  -0.00339  -0.02520
   D83        3.10718  -0.00003  -0.01232  -0.00156  -0.01389   3.09328
   D84       -3.13402   0.00001  -0.00340   0.00030  -0.00310  -3.13712
   D85       -0.00503   0.00001  -0.01241  -0.00119  -0.01361  -0.01864
   D86        0.00306   0.00001   0.00365  -0.00001   0.00364   0.00670
   D87       -3.13905   0.00000   0.00295   0.00019   0.00314  -3.13591
   D88       -3.12606   0.00001   0.01256   0.00146   0.01400  -3.11206
   D89        0.01502   0.00001   0.01186   0.00165   0.01350   0.02852
   D90        0.06081   0.00002   0.17909   0.00095   0.18003   0.24084
   D91        2.16723   0.00002   0.18612   0.00066   0.18678   2.35402
   D92       -2.03611   0.00002   0.18397   0.00171   0.18568  -1.85043
   D93       -3.09370   0.00002   0.16986  -0.00058   0.16927  -2.92443
   D94       -0.98728   0.00001   0.17689  -0.00087   0.17603  -0.81126
   D95        1.09256   0.00002   0.17474   0.00018   0.17492   1.26748
         Item               Value     Threshold  Converged?
 Maximum Force            0.000371     0.000450     YES
 RMS     Force            0.000066     0.000300     YES
 Maximum Displacement     0.370840     0.001800     NO 
 RMS     Displacement     0.055450     0.001200     NO 
 Predicted change in Energy=-1.142326D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.349232   -3.018031    2.166876
      2          6           0       -2.702687   -2.736428    2.316331
      3          6           0       -3.381619   -2.045850    1.320379
      4          6           0       -2.734399   -1.615658    0.161421
      5          6           0       -1.371039   -1.880734    0.058063
      6          6           0       -0.674975   -2.587370    1.029805
      7          1           0       -0.812650   -3.569058    2.931477
      8          1           0       -3.231528   -3.064826    3.204605
      9          1           0       -4.438880   -1.827440    1.418795
     10          1           0        0.380703   -2.796530    0.909967
     11         53           0       -0.232654   -1.191812   -1.628073
     12          6           0       -3.540727   -0.928380   -0.947241
     13          8           0       -2.994679   -0.934156   -2.078852
     14          8           0       -4.649941   -0.462459   -0.635772
     15          6           0        1.822532   -0.723164   -1.260943
     16          6           0        2.322290   -0.290952   -0.093399
     17          6           0        3.778637    0.064756   -0.105487
     18          6           0        4.223845    1.300756    0.376640
     19          6           0        4.719043   -0.823612   -0.634556
     20          6           0        5.567593    1.646202    0.308853
     21          1           0        3.509465    2.000689    0.797016
     22          6           0        6.066365   -0.480739   -0.695429
     23          1           0        4.388596   -1.792156   -0.993515
     24          6           0        6.495407    0.756154   -0.227061
     25          1           0        5.891765    2.614586    0.675208
     26          1           0        6.781948   -1.186161   -1.104562
     27          1           0        7.545470    1.024237   -0.272664
     28          6           0        0.097220    1.934574    0.216309
     29          6           0        0.126833    0.954059    1.208490
     30          6           0       -0.989226    0.770624    2.019807
     31          6           0       -2.123055    1.555424    1.835418
     32          6           0       -2.178776    2.518416    0.830312
     33          6           0       -1.046858    2.695367    0.028765
     34          1           0        0.959740    2.088693   -0.423104
     35          1           0       -0.988495   -0.001223    2.782367
     36          1           0       -2.987932    1.392447    2.471120
     37          1           0       -1.061830    3.443253   -0.758710
     38         16           0        1.568668   -0.042116    1.530600
     39          6           0       -3.421809    3.329105    0.583847
     40          1           0       -4.127142    3.236883    1.412426
     41          1           0       -3.183578    4.387840    0.448349
     42          1           0       -3.928051    2.990348   -0.326088
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390495   0.000000
     3  C    2.406717   1.389161   0.000000
     4  C    2.811972   2.429150   1.395400   0.000000
     5  C    2.396041   2.757766   2.379735   1.392731   0.000000
     6  C    1.390332   2.406031   2.775536   2.437118   1.388568
     7  H    1.084512   2.154975   3.393435   3.896422   3.379162
     8  H    2.149909   1.084688   2.147358   3.407080   3.842424
     9  H    3.394562   2.155504   1.084061   2.128637   3.356498
    10  H    2.149781   3.389508   3.858371   3.414475   2.152445
    11  I    4.357002   4.903594   4.397583   3.104942   2.147927
    12  C    4.343618   3.823906   2.533013   1.533508   2.573940
    13  O    5.007618   4.759315   3.597271   2.356059   2.845809
    14  O    5.027968   4.204479   2.818207   2.373749   3.639246
    15  C    5.203504   6.109643   5.957845   4.856469   3.643987
    16  C    5.101557   6.085848   6.132945   5.233535   4.023807
    17  C    6.400176   7.464542   7.599803   6.731617   5.507344
    18  C    7.274342   8.248521   8.362625   7.547778   6.444074
    19  C    7.034733   8.212715   8.422373   7.537554   6.219833
    20  C    8.546917   9.572614   9.733593   8.921018   7.787605
    21  H    7.118357   7.958607   8.008460   7.243466   6.279396
    22  C    8.343963   9.542279   9.786595   8.914913   7.605439
    23  H    6.664346   7.882450   8.111393   7.218177   5.855514
    24  C    9.028498  10.162279  10.382747   9.537597   8.301533
    25  H    9.294272  10.256278  10.398632   9.621313   8.563707
    26  H    8.954002  10.201183  10.484154   9.609789   8.264703
    27  H   10.070105  11.219190  11.461435  10.622297   9.383622
    28  C    5.515907   5.836765   5.400469   4.541501   4.091137
    29  C    4.344511   4.780501   4.617489   3.985781   3.406340
    30  C    3.808561   3.914497   3.761019   3.491930   3.320229
    31  C    4.650286   4.357435   3.849470   3.637551   3.941028
    32  C    5.755588   5.485993   4.745473   4.224536   4.538869
    33  C    6.107853   6.122019   5.440451   4.631450   4.587663
    34  H    6.173976   6.648283   6.243522   5.264081   4.628218
    35  H    3.100015   3.261439   3.470583   3.538919   3.331777
    36  H    4.714893   4.141610   3.647065   3.801012   4.376175
    37  H    7.098580   7.094839   6.311440   5.407098   5.395143
    38  S    4.216048   5.110887   5.344575   4.781953   3.767062
    39  C    6.862047   6.348962   5.425332   5.010156   5.623569
    40  H    6.885487   6.206977   5.335873   5.201145   5.968284
    41  H    7.820811   7.380772   6.495538   6.027112   6.537021
    42  H    6.997556   6.424940   5.326606   4.783070   5.514828
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144533   0.000000
     8  H    3.390234   2.485924   0.000000
     9  H    3.859506   4.297788   2.485546   0.000000
    10  H    1.082850   2.471314   4.287839   4.942309   0.000000
    11  I    3.034394   5.174669   5.988006   5.232568   3.064796
    12  C    3.856617   5.427710   4.679512   2.685725   4.724068
    13  O    4.216384   6.066907   5.701822   3.888086   4.877979
    14  O    4.805179   6.091061   4.851052   2.475675   5.757132
    15  C    3.867859   5.711365   7.139190   6.899689   3.330251
    16  C    3.939380   5.451945   7.029659   7.096545   3.324820
    17  C    5.306346   6.596034   8.360227   8.569214   4.556760
    18  C    6.288289   7.457115   9.090560   9.269008   5.642866
    19  C    5.914082   7.131178   9.108995   9.438828   5.009906
    20  C    7.577107   8.647809  10.392483  10.650243   6.855876
    21  H    6.214017   7.366050   8.769089   8.844059   5.728458
    22  C    7.270487   8.367377  10.408582  10.800172   6.345623
    23  H    5.510529   6.753954   8.792621   9.151219   4.549199
    24  C    8.010820   9.060438  10.999522  11.355282   7.162682
    25  H    8.384996   9.395605  11.040292  11.269727   7.727037
    26  H    7.881916   8.924445  11.062007  11.518921   6.901272
    27  H    9.072808  10.060967  12.039748  12.434538   8.205533
    28  C    4.658974   6.204028   6.708537   6.014559   4.790081
    29  C    3.635457   4.930508   5.604864   5.350393   3.771007
    30  C    3.514965   4.437923   4.598080   4.360191   3.979075
    31  C    4.461915   5.401743   4.944704   4.120727   5.105367
    32  C    5.326374   6.583201   6.157771   4.933645   5.899655
    33  C    5.389590   6.908227   6.930985   5.821836   5.742419
    34  H    5.162247   6.812101   7.568735   6.919088   5.096839
    35  H    3.139733   3.575277   3.820359   4.135160   3.632400
    36  H    4.823495   5.436940   4.523784   3.685148   5.597538
    37  H    6.302131   7.927930   7.922786   6.627684   6.618178
    38  S    3.429730   4.480229   5.914470   6.268215   3.063208
    39  C    6.538245   7.739750   6.912809   5.321797   7.217261
    40  H    6.781282   7.721024   6.612531   5.073913   7.548193
    41  H    7.435370   8.665994   7.946160   6.414612   8.033204
    42  H    6.597870   7.958848   7.043867   5.149432   7.319915
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387665   0.000000
    13  O    2.810404   1.256481   0.000000
    14  O    4.585743   1.242759   2.246078   0.000000
    15  C    2.139674   5.376344   4.890708   6.507819   0.000000
    16  C    3.113601   5.959055   5.711909   6.995398   1.341539
    17  C    4.470759   7.434242   7.125293   8.461683   2.404629
    18  C    5.485631   8.185981   7.945525   9.103735   3.541784
    19  C    5.063788   8.266351   7.848550   9.375943   2.965169
    20  C    6.741578   9.548180   9.255911  10.475532   4.701450
    21  H    5.484211   7.831161   7.693363   8.642678   3.807928
    22  C    6.407268   9.620811   9.177252  10.716487   4.288203
    23  H    4.703087   7.976366   7.511782   9.142823   2.792659
    24  C    7.143123  10.201976   9.815703  11.219218   5.009297
    25  H    7.569826  10.205726   9.957274  11.059586   5.607844
    26  H    7.034112  10.327092   9.828285  11.464362   4.983435
    27  H    8.200440  11.277035  10.871631  12.291060   6.064826
    28  C    3.644839   4.773365   4.801793   5.385847   3.496076
    29  C    3.574924   4.652069   4.910785   5.312758   3.433158
    30  C    4.210770   4.266163   4.871050   4.687582   4.571729
    31  C    4.807982   3.990272   4.720090   4.069863   5.508818
    32  C    4.857658   4.110354   4.587940   4.140251   5.558026
    33  C    4.303278   4.505942   4.627039   4.836908   4.645762
    34  H    3.692623   5.443496   5.245622   6.166208   3.058255
    35  H    4.630420   4.613403   5.341029   5.030169   4.977091
    36  H    5.574347   4.168575   5.110321   3.981926   6.445516
    37  H    4.788230   5.029080   4.963908   5.305114   5.092231
    38  S    3.813631   5.747267   5.886257   6.598557   2.884612
    39  C    5.958354   4.525986   5.044581   4.167942   6.879480
    40  H    6.635135   4.823000   5.555993   4.260701   7.630695
    41  H    6.644696   5.507941   5.894579   5.181789   7.355622
    42  H    5.730758   3.986512   4.398306   3.541032   6.908931
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499206   0.000000
    18  C    2.523961   1.399411   0.000000
    19  C    2.514161   1.397669   2.404304   0.000000
    20  C    3.800837   2.423430   1.389096   2.776695   0.000000
    21  H    2.730172   2.152859   1.084879   3.389566   2.144728
    22  C    3.796913   2.424726   2.778117   1.391597   2.404419
    23  H    2.708032   2.146803   3.386823   1.084492   3.861152
    24  C    4.304556   2.806003   2.412683   2.411884   1.392921
    25  H    4.666268   3.402415   2.144120   3.861601   1.084929
    26  H    4.659656   3.403355   3.862979   2.146607   3.390380
    27  H    5.389199   3.890705   3.395769   3.396204   2.153369
    28  C    3.162250   4.141570   4.178094   5.449111   5.478751
    29  C    2.839894   3.981591   4.194959   5.257883   5.557903
    30  C    4.069241   5.267603   5.491552   6.493964   6.832707
    31  C    5.185608   6.388988   6.517363   7.653423   7.841219
    32  C    5.385665   6.510524   6.533151   7.803518   7.812740
    33  C    4.503797   5.497594   5.463174   6.787402   6.702997
    34  H    2.761876   3.484735   3.451785   4.760105   4.686563
    35  H    4.394915   5.574011   5.886524   6.702812   7.198235
    36  H    6.132621   7.361258   7.510325   8.599628   8.828182
    37  H    5.083227   5.938945   5.815297   7.186101   6.951140
    38  S    1.807550   2.751756   3.191378   3.901730   4.509378
    39  C    6.823353   7.935841   7.912848   9.219709   9.149707
    40  H    7.503886   8.652617   8.634838   9.946495   9.886154
    41  H    7.245631   8.213904   8.025282   9.528029   9.171643
    42  H    7.063132   8.246259   8.354757   9.455881   9.611303
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862980   0.000000
    23  H    4.285387   2.150250   0.000000
    24  C    3.393148   1.390450   3.394111   0.000000
    25  H    2.463140   3.389715   4.946062   2.152265   0.000000
    26  H    4.947844   1.084928   2.471375   2.150512   4.290185
    27  H    4.288008   2.152077   4.291567   1.084702   2.482420
    28  C    3.461937   6.503514   5.811032   6.520894   5.852329
    29  C    3.564680   6.400124   5.527490   6.531364   6.022971
    30  C    4.821462   7.662883   6.675995   7.814625   7.249564
    31  C    5.744721   8.810093   7.849251   8.897783   8.167328
    32  C    5.711850   8.905344   8.064598   8.914317   8.072604
    33  C    4.672565   7.823685   7.122294   7.791775   6.969139
    34  H    2.827992   5.723090   5.209933   5.697167   5.080130
    35  H    5.308570   7.880105   6.810127   8.101795   7.656406
    36  H    6.737117   9.773236   8.749774   9.880221   9.141550
    37  H    5.039645   8.137130   7.561202   8.038345   7.148098
    38  S    2.911682   5.037546   4.169626   5.291443   5.145768
    39  C    7.060644  10.304217   9.471948  10.277589   9.341389
    40  H    7.760456  11.053115  10.178289  11.030888  10.065249
    41  H    7.114554  10.515357   9.879733  10.359927   9.249743
    42  H    7.586662  10.586463   9.616882  10.660671   9.877883
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482112   0.000000
    28  C    7.494617   7.519590   0.000000
    29  C    7.363512   7.565376   1.395245   0.000000
    30  C    8.601269   8.840858   2.405774   1.391931   0.000000
    31  C    9.770304   9.909921   2.773966   2.411778   1.391215
    32  C    9.887477   9.900004   2.428585   2.811772   2.425841
    33  C    8.811407   8.758518   1.386684   2.408620   2.769875
    34  H    6.714697   6.672896   1.084685   2.154814   3.391694
    35  H    8.768813   9.122135   3.392748   2.152583   1.085010
    36  H   10.718455  10.891119   3.859564   3.389421   2.141301
    37  H    9.114601   8.953965   2.137796   3.388049   3.855953
    38  S    5.952411   6.333327   2.792817   1.781856   2.728130
    39  C   11.285168  11.239539   3.803073   4.315539   3.811203
    40  H   12.037724  11.999383   4.579513   4.832099   4.037061
    41  H   11.523573  11.267038   4.103168   4.829853   4.513193
    42  H   11.521863  11.640882   4.196625   4.789936   4.366588
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393088   0.000000
    33  C    2.391999   1.398222   0.000000
    34  H    3.858616   3.406757   2.144452   0.000000
    35  H    2.146413   3.402333   3.854520   4.293997   0.000000
    36  H    1.085675   2.148206   3.380897   4.944229   2.457018
    37  H    3.379289   2.151251   1.086129   2.456463   4.940549
    38  S    4.034088   4.592392   4.073119   2.954336   2.847399
    39  C    2.529651   1.504358   2.519947   4.663748   4.673927
    40  H    2.650017   2.156660   3.419928   5.528461   4.713085
    41  H    3.327348   2.156448   2.757913   4.817944   5.434142
    42  H    3.160558   2.149406   2.917912   4.971206   5.220439
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283395   0.000000
    38  S    4.868794   4.930341   0.000000
    39  C    2.738739   2.717534   6.096420   0.000000
    40  H    2.412587   3.761989   6.573284   1.092036   0.000000
    41  H    3.619704   2.617451   6.586321   1.093633   1.773262
    42  H    3.355814   2.933855   6.546530   1.094998   1.767159
                   41         42
    41  H    0.000000
    42  H    1.762662   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.805385   -1.643768    2.897848
      2          6           0       -3.126082   -1.215031    2.824223
      3          6           0       -3.677140   -0.873848    1.595526
      4          6           0       -2.931658   -0.944259    0.418054
      5          6           0       -1.601576   -1.341911    0.529652
      6          6           0       -1.034068   -1.708147    1.742881
      7          1           0       -1.369338   -1.926378    3.849773
      8          1           0       -3.729861   -1.157095    3.723468
      9          1           0       -4.708091   -0.546976    1.521479
     10          1           0       -0.002647   -2.033981    1.793569
     11         53           0       -0.314799   -1.402215   -1.189115
     12          6           0       -3.604096   -0.635946   -0.925233
     13          8           0       -3.007566   -1.093325   -1.932060
     14          8           0       -4.670204    0.001847   -0.892299
     15          6           0        1.758755   -1.006821   -0.839485
     16          6           0        2.245040   -0.227695    0.138378
     17          6           0        3.730180   -0.023307    0.124064
     18          6           0        4.282549    1.261460    0.175208
     19          6           0        4.593537   -1.117785    0.023026
     20          6           0        5.657480    1.445737    0.103139
     21          1           0        3.628517    2.122829    0.260335
     22          6           0        5.971402   -0.933716   -0.041392
     23          1           0        4.178072   -2.119320    0.002057
     24          6           0        6.508484    0.348295   -0.004745
     25          1           0        6.066337    2.450305    0.130530
     26          1           0        6.625490   -1.796250   -0.114004
     27          1           0        7.582355    0.493211   -0.053539
     28          6           0        0.261401    2.138540   -0.544211
     29          6           0        0.136538    1.580849    0.728620
     30          6           0       -1.030895    1.795067    1.455726
     31          6           0       -2.062862    2.553304    0.912036
     32          6           0       -1.965191    3.092251   -0.368858
     33          6           0       -0.783188    2.874186   -1.083240
     34          1           0        1.165563    1.980017   -1.122055
     35          1           0       -1.150709    1.351320    2.438568
     36          1           0       -2.970143    2.702457    1.489346
     37          1           0       -0.678897    3.287906   -2.082057
     38         16           0        1.444782    0.649788    1.501040
     39          6           0       -3.099777    3.861407   -0.988702
     40          1           0       -3.850353    4.132226   -0.243158
     41          1           0       -2.742106    4.776970   -1.468128
     42          1           0       -3.594902    3.262189   -1.759941
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2623359           0.1130301           0.1022818
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3364.5239110065 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3364.4869000411 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3364.4815418371 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.60D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999914    0.013100    0.000479   -0.000947 Ang=   1.51 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38685843.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   1721.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.09D-15 for   1744   1721.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   3570.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.11D-15 for   2614   2571.
 Error on total polarization charges =  0.06462
 SCF Done:  E(RwB97XD) =  -8316.25174295     A.U. after   15 cycles
            NFock= 15  Conv=0.47D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.36
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000037043   -0.000015215   -0.000002011
      2        6           0.000028505   -0.000026229   -0.000006330
      3        6           0.000008555    0.000032695   -0.000008528
      4        6          -0.000055888   -0.000049650    0.000052660
      5        6          -0.000058694    0.000163797   -0.000033655
      6        6           0.000018458   -0.000031811    0.000127468
      7        1          -0.000000923   -0.000000608   -0.000012474
      8        1          -0.000003047    0.000013167   -0.000012829
      9        1          -0.000011139   -0.000015759   -0.000032614
     10        1           0.000036545   -0.000007429    0.000038881
     11       53          -0.000015241   -0.000077840   -0.000284934
     12        6          -0.000057726    0.000006887    0.000087488
     13        8          -0.000136557    0.000100146    0.000103862
     14        8           0.000154756   -0.000247480   -0.000258906
     15        6           0.000010343   -0.000011614    0.000152950
     16        6          -0.000001636   -0.000035536   -0.000053951
     17        6           0.000018614    0.000033115   -0.000044673
     18        6          -0.000016003   -0.000025883   -0.000006147
     19        6          -0.000016786   -0.000015162    0.000030413
     20        6           0.000010235   -0.000017952    0.000011214
     21        1           0.000002036    0.000001595    0.000028680
     22        6          -0.000001323    0.000014454   -0.000010138
     23        1          -0.000009013   -0.000003904   -0.000002770
     24        6          -0.000002841   -0.000013749    0.000028527
     25        1           0.000003892   -0.000011082    0.000006510
     26        1          -0.000006229   -0.000005067   -0.000000536
     27        1           0.000000167   -0.000006195    0.000006687
     28        6           0.000189230   -0.000160883    0.000250802
     29        6           0.000125770    0.000041072   -0.000296771
     30        6          -0.000306703    0.000068499    0.000062413
     31        6           0.000036259   -0.000162927    0.000151673
     32        6           0.000316172    0.000329352   -0.000499201
     33        6          -0.000210070    0.000042055    0.000063807
     34        1           0.000010105   -0.000024567   -0.000029610
     35        1          -0.000024727    0.000022745    0.000047115
     36        1          -0.000021052   -0.000004656    0.000022537
     37        1           0.000019783   -0.000047373    0.000030611
     38       16           0.000062305    0.000082035   -0.000076615
     39        6          -0.000095330   -0.000015074    0.000072025
     40        1          -0.000070478    0.000025984    0.000071076
     41        1           0.000015942   -0.000054582    0.000124034
     42        1           0.000016692    0.000110629    0.000101262
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000499201 RMS     0.000104555

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001500097 RMS     0.000249265
 Search for a local minimum.
 Step number  22 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
 DE=  1.19D-05 DEPred=-1.14D-05 R=-1.04D+00
 Trust test=-1.04D+00 RLast= 4.42D-01 DXMaxT set to 5.42D-02
 ITU= -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0
 ITU=  1  0
     Eigenvalues ---    0.00027   0.00497   0.00650   0.01066   0.01653
     Eigenvalues ---    0.01709   0.01735   0.01758   0.01796   0.01819
     Eigenvalues ---    0.01854   0.01870   0.01976   0.02094   0.02217
     Eigenvalues ---    0.02307   0.02326   0.02374   0.02422   0.02487
     Eigenvalues ---    0.02548   0.02611   0.02658   0.02695   0.02715
     Eigenvalues ---    0.02765   0.02814   0.02874   0.02914   0.02950
     Eigenvalues ---    0.02975   0.03554   0.04794   0.05660   0.05770
     Eigenvalues ---    0.06578   0.08981   0.10540   0.10697   0.11144
     Eigenvalues ---    0.11168   0.11210   0.11390   0.11587   0.11767
     Eigenvalues ---    0.12131   0.12203   0.12233   0.12246   0.12468
     Eigenvalues ---    0.12545   0.12733   0.12940   0.13849   0.14340
     Eigenvalues ---    0.14537   0.15014   0.17147   0.18070   0.18622
     Eigenvalues ---    0.18752   0.18912   0.19168   0.19262   0.19374
     Eigenvalues ---    0.19463   0.19562   0.19828   0.20302   0.20981
     Eigenvalues ---    0.21865   0.23763   0.24516   0.25656   0.26374
     Eigenvalues ---    0.28182   0.28876   0.29153   0.30779   0.32463
     Eigenvalues ---    0.32938   0.33704   0.34151   0.34442   0.34703
     Eigenvalues ---    0.35820   0.36038   0.36088   0.36107   0.36155
     Eigenvalues ---    0.36202   0.36251   0.36270   0.36311   0.36348
     Eigenvalues ---    0.36466   0.36569   0.37197   0.39947   0.41837
     Eigenvalues ---    0.42298   0.42492   0.42605   0.42837   0.45188
     Eigenvalues ---    0.47398   0.47453   0.47772   0.47798   0.48026
     Eigenvalues ---    0.48353   0.51597   0.51675   0.51706   0.55287
     Eigenvalues ---    0.58157   0.76434   0.79805   1.30919   3.54845
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    22   21   20   19   18   17   16
 RFO step:  Lambda=-5.50732384D-05.
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.44740    0.55260    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.03229504 RMS(Int)=  0.00135930
 Iteration  2 RMS(Cart)=  0.00141434 RMS(Int)=  0.00000234
 Iteration  3 RMS(Cart)=  0.00000304 RMS(Int)=  0.00000053
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000053
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62765  -0.00001  -0.00002  -0.00000  -0.00002   2.62763
    R2        2.62735  -0.00004  -0.00001  -0.00009  -0.00009   2.62725
    R3        2.04943  -0.00000  -0.00001  -0.00001  -0.00003   2.04940
    R4        2.62513   0.00002   0.00001   0.00001   0.00002   2.62515
    R5        2.04976  -0.00001  -0.00002  -0.00002  -0.00003   2.04973
    R6        2.63692  -0.00002  -0.00002  -0.00006  -0.00008   2.63684
    R7        2.04858   0.00000  -0.00001  -0.00002  -0.00002   2.04856
    R8        2.63188   0.00003   0.00005  -0.00004   0.00001   2.63189
    R9        2.89791  -0.00001  -0.00003  -0.00008  -0.00011   2.89780
   R10        2.62401   0.00019   0.00011   0.00019   0.00030   2.62432
   R11        4.05899   0.00012   0.00026   0.00004   0.00030   4.05929
   R12        2.04629   0.00003   0.00003   0.00007   0.00010   2.04639
   R13        4.04340   0.00010   0.00134  -0.00073   0.00061   4.04400
   R14        2.37441  -0.00015  -0.00001  -0.00001  -0.00001   2.37439
   R15        2.34847  -0.00030  -0.00016  -0.00017  -0.00033   2.34815
   R16        2.53514   0.00009   0.00008   0.00020   0.00028   2.53542
   R17        2.83309  -0.00002  -0.00001   0.00011   0.00010   2.83319
   R18        3.41577   0.00005   0.00035   0.00050   0.00085   3.41662
   R19        2.64450  -0.00002  -0.00000   0.00002   0.00002   2.64452
   R20        2.64121  -0.00003   0.00007   0.00003   0.00010   2.64131
   R21        2.62501   0.00000   0.00003   0.00001   0.00004   2.62505
   R22        2.05012   0.00001  -0.00003  -0.00000  -0.00003   2.05009
   R23        2.62974  -0.00001  -0.00005   0.00000  -0.00004   2.62969
   R24        2.04939   0.00000  -0.00001  -0.00001  -0.00001   2.04938
   R25        2.63224  -0.00001  -0.00006  -0.00001  -0.00007   2.63217
   R26        2.05022  -0.00000   0.00000   0.00000   0.00000   2.05022
   R27        2.62757  -0.00001   0.00003  -0.00001   0.00002   2.62759
   R28        2.05022  -0.00000  -0.00000   0.00000   0.00000   2.05022
   R29        2.04979  -0.00000  -0.00000   0.00000   0.00000   2.04979
   R30        2.63663  -0.00015   0.00002  -0.00035  -0.00034   2.63629
   R31        2.62045   0.00023   0.00005   0.00042   0.00047   2.62092
   R32        2.04976   0.00002   0.00004   0.00002   0.00006   2.04982
   R33        2.63037   0.00025  -0.00002   0.00041   0.00039   2.63076
   R34        3.36722   0.00009   0.00009  -0.00010  -0.00001   3.36721
   R35        2.62902  -0.00012  -0.00000  -0.00033  -0.00033   2.62868
   R36        2.05037   0.00001  -0.00001   0.00001  -0.00000   2.05037
   R37        2.63256   0.00018   0.00004   0.00038   0.00042   2.63297
   R38        2.05163   0.00003   0.00001   0.00005   0.00006   2.05169
   R39        2.64226  -0.00010   0.00009  -0.00032  -0.00023   2.64203
   R40        2.84282   0.00009   0.00003   0.00018   0.00022   2.84304
   R41        2.05249  -0.00005  -0.00003  -0.00007  -0.00010   2.05238
   R42        2.06365   0.00009   0.00007   0.00009   0.00017   2.06382
   R43        2.06667  -0.00007   0.00053  -0.00003   0.00050   2.06716
   R44        2.06925  -0.00012  -0.00061  -0.00015  -0.00076   2.06848
    A1        2.09118  -0.00002   0.00005  -0.00004   0.00000   2.09119
    A2        2.10448   0.00001   0.00002   0.00007   0.00010   2.10458
    A3        2.08752   0.00000  -0.00007  -0.00003  -0.00010   2.08741
    A4        2.09363   0.00002  -0.00007  -0.00001  -0.00008   2.09354
    A5        2.09586  -0.00000   0.00009   0.00006   0.00015   2.09601
    A6        2.09364  -0.00002  -0.00002  -0.00005  -0.00007   2.09357
    A7        2.12003   0.00002   0.00003   0.00003   0.00006   2.12009
    A8        2.10798   0.00001   0.00009   0.00018   0.00027   2.10825
    A9        2.05516  -0.00003  -0.00011  -0.00021  -0.00032   2.05484
   A10        2.04542   0.00001   0.00012   0.00007   0.00018   2.04560
   A11        2.08834  -0.00001   0.00004   0.00010   0.00014   2.08847
   A12        2.14881  -0.00001  -0.00011  -0.00015  -0.00025   2.14856
   A13        2.13605  -0.00008  -0.00019  -0.00016  -0.00036   2.13570
   A14        2.11300   0.00019  -0.00025   0.00048   0.00023   2.11323
   A15        2.03410  -0.00012   0.00045  -0.00030   0.00015   2.03425
   A16        2.07930   0.00003   0.00008   0.00011   0.00019   2.07949
   A17        2.09841  -0.00006  -0.00027  -0.00008  -0.00035   2.09806
   A18        2.10546   0.00003   0.00019  -0.00003   0.00016   2.10562
   A19        2.03155  -0.00021  -0.00189  -0.00224  -0.00413   2.02741
   A20        2.00484   0.00006   0.00014   0.00013   0.00027   2.00511
   A21        2.04444   0.00013   0.00020   0.00016   0.00036   2.04480
   A22        2.23360  -0.00020  -0.00033  -0.00029  -0.00062   2.23298
   A23        2.18672   0.00150  -0.00148  -0.00017  -0.00164   2.18507
   A24        2.01673  -0.00036   0.00021   0.00047   0.00067   2.01740
   A25        2.30630   0.00099   0.00020   0.00068   0.00087   2.30717
   A26        1.96015  -0.00063  -0.00040  -0.00114  -0.00154   1.95861
   A27        2.11277   0.00002   0.00048   0.00033   0.00081   2.11358
   A28        2.10116  -0.00004  -0.00037  -0.00017  -0.00054   2.10062
   A29        2.06888   0.00002  -0.00009  -0.00013  -0.00022   2.06866
   A30        2.10666  -0.00001   0.00002   0.00006   0.00009   2.10675
   A31        2.08730   0.00001   0.00007   0.00006   0.00013   2.08742
   A32        2.08916  -0.00000  -0.00008  -0.00012  -0.00020   2.08895
   A33        2.10759  -0.00001   0.00007   0.00009   0.00016   2.10775
   A34        2.08051  -0.00000  -0.00010  -0.00015  -0.00025   2.08026
   A35        2.09506   0.00001   0.00004   0.00006   0.00009   2.09515
   A36        2.09927   0.00000   0.00004   0.00002   0.00006   2.09934
   A37        2.08809   0.00000  -0.00002  -0.00001  -0.00003   2.08806
   A38        2.09582  -0.00000  -0.00002  -0.00002  -0.00003   2.09579
   A39        2.09808  -0.00000  -0.00001  -0.00001  -0.00001   2.09807
   A40        2.08849  -0.00000  -0.00001  -0.00001  -0.00002   2.08847
   A41        2.09659   0.00001   0.00002   0.00002   0.00003   2.09663
   A42        2.08573  -0.00000  -0.00003  -0.00004  -0.00007   2.08566
   A43        2.09795  -0.00000   0.00002   0.00001   0.00003   2.09798
   A44        2.09949   0.00000   0.00001   0.00003   0.00004   2.09953
   A45        2.09353   0.00006   0.00004   0.00016   0.00020   2.09373
   A46        2.09690  -0.00004  -0.00000  -0.00001  -0.00001   2.09689
   A47        2.09252  -0.00002  -0.00005  -0.00014  -0.00019   2.09233
   A48        2.08298  -0.00006   0.00010  -0.00025  -0.00015   2.08283
   A49        2.13958  -0.00012  -0.00107   0.00076  -0.00031   2.13927
   A50        2.05981   0.00016   0.00092  -0.00060   0.00032   2.06013
   A51        2.09656   0.00000  -0.00007   0.00017   0.00010   2.09666
   A52        2.09770   0.00004  -0.00008  -0.00003  -0.00011   2.09759
   A53        2.08862  -0.00004   0.00015  -0.00012   0.00003   2.08865
   A54        2.11551   0.00005  -0.00000   0.00003   0.00003   2.11554
   A55        2.07940  -0.00003   0.00001   0.00002   0.00003   2.07942
   A56        2.08790  -0.00003  -0.00000  -0.00002  -0.00002   2.08788
   A57        2.05862  -0.00005   0.00013  -0.00011   0.00001   2.05864
   A58        2.12207  -0.00038  -0.00079  -0.00091  -0.00170   2.12037
   A59        2.10226   0.00043   0.00076   0.00105   0.00181   2.10407
   A60        2.11875  -0.00001  -0.00016   0.00003  -0.00013   2.11862
   A61        2.07969  -0.00002   0.00010  -0.00020  -0.00010   2.07959
   A62        2.08474   0.00003   0.00006   0.00017   0.00023   2.08497
   A63        1.82546   0.00126  -0.00056   0.00093   0.00037   1.82583
   A64        1.94322   0.00002  -0.00030  -0.00036  -0.00067   1.94255
   A65        1.94121  -0.00010  -0.00156  -0.00002  -0.00158   1.93963
   A66        1.92991   0.00014   0.00181   0.00054   0.00236   1.93226
   A67        1.89279  -0.00004  -0.00193  -0.00054  -0.00246   1.89033
   A68        1.88155  -0.00004   0.00167   0.00019   0.00187   1.88342
   A69        1.87260   0.00001   0.00035   0.00019   0.00054   1.87315
    D1        0.01859   0.00001  -0.00030   0.00000  -0.00030   0.01829
    D2       -3.13477  -0.00002  -0.00003  -0.00006  -0.00009  -3.13486
    D3       -3.12601   0.00003  -0.00016   0.00006  -0.00011  -3.12612
    D4        0.00381  -0.00000   0.00011  -0.00001   0.00010   0.00392
    D5       -0.00114   0.00005   0.00018   0.00032   0.00049  -0.00065
    D6        3.13359   0.00002   0.00001   0.00034   0.00035   3.13394
    D7       -3.13975   0.00003   0.00004   0.00026   0.00030  -3.13945
    D8       -0.00502  -0.00000  -0.00012   0.00028   0.00016  -0.00486
    D9       -0.00512  -0.00004   0.00018  -0.00011   0.00007  -0.00506
   D10        3.13139  -0.00007   0.00008  -0.00059  -0.00051   3.13088
   D11       -3.13496  -0.00001  -0.00009  -0.00005  -0.00014  -3.13510
   D12        0.00155  -0.00004  -0.00019  -0.00052  -0.00072   0.00084
   D13       -0.02500   0.00001   0.00006  -0.00010  -0.00004  -0.02504
   D14        3.08010  -0.00012   0.00152   0.00047   0.00199   3.08209
   D15        3.12152   0.00004   0.00016   0.00036   0.00052   3.12204
   D16       -0.05656  -0.00009   0.00161   0.00093   0.00254  -0.05401
   D17        0.04335   0.00005  -0.00019   0.00042   0.00023   0.04358
   D18       -3.08981  -0.00011  -0.00137  -0.00180  -0.00317  -3.09298
   D19       -3.06039   0.00019  -0.00171  -0.00017  -0.00188  -3.06227
   D20        0.08963   0.00003  -0.00289  -0.00239  -0.00528   0.08436
   D21       -2.78958   0.00002  -0.00259  -0.00441  -0.00700  -2.79657
   D22        0.32763  -0.00015  -0.00213  -0.00453  -0.00667   0.32096
   D23        0.31327  -0.00012  -0.00103  -0.00380  -0.00483   0.30844
   D24       -2.85271  -0.00029  -0.00058  -0.00392  -0.00450  -2.85722
   D25       -0.03086  -0.00008   0.00007  -0.00054  -0.00047  -0.03133
   D26        3.11763  -0.00005   0.00024  -0.00056  -0.00032   3.11730
   D27        3.10266   0.00007   0.00120   0.00159   0.00279   3.10545
   D28       -0.03204   0.00010   0.00137   0.00156   0.00293  -0.02911
   D29        2.59736   0.00087   0.00819   0.00425   0.01245   2.60981
   D30       -0.53627   0.00072   0.00708   0.00216   0.00924  -0.52704
   D31       -0.50662  -0.00001  -0.00835  -0.00241  -0.01076  -0.51738
   D32       -3.06883  -0.00101  -0.00239  -0.00087  -0.00326  -3.07209
   D33        0.06948  -0.00073  -0.00208   0.00045  -0.00163   0.06785
   D34        2.24156   0.00015   0.00359   0.00233   0.00592   2.24748
   D35       -0.87017   0.00010   0.00281   0.00107   0.00388  -0.86630
   D36       -0.89740  -0.00007   0.00334   0.00127   0.00462  -0.89278
   D37        2.27405  -0.00012   0.00256   0.00001   0.00257   2.27662
   D38       -0.89711  -0.00123   0.00215   0.00218   0.00433  -0.89278
   D39        2.24127  -0.00097   0.00245   0.00347   0.00592   2.24719
   D40       -3.09258  -0.00005  -0.00080  -0.00129  -0.00209  -3.09467
   D41        0.03641  -0.00003  -0.00037  -0.00103  -0.00140   0.03501
   D42        0.01969  -0.00000  -0.00004  -0.00005  -0.00009   0.01961
   D43       -3.13450   0.00002   0.00040   0.00021   0.00061  -3.13390
   D44        3.09931   0.00005   0.00063   0.00114   0.00177   3.10108
   D45       -0.04972   0.00004   0.00056   0.00100   0.00157  -0.04815
   D46       -0.01317  -0.00001  -0.00014  -0.00010  -0.00024  -0.01341
   D47        3.12099  -0.00001  -0.00021  -0.00024  -0.00045   3.12054
   D48       -0.01397   0.00000   0.00010   0.00007   0.00017  -0.01380
   D49        3.12679   0.00001   0.00022   0.00016   0.00038   3.12717
   D50        3.14024  -0.00002  -0.00033  -0.00019  -0.00052   3.13972
   D51       -0.00218  -0.00002  -0.00022  -0.00010  -0.00032  -0.00250
   D52        0.00088   0.00001   0.00026   0.00023   0.00048   0.00136
   D53        3.13566  -0.00000   0.00011  -0.00002   0.00009   3.13575
   D54       -3.13322   0.00002   0.00032   0.00037   0.00069  -3.13253
   D55        0.00156   0.00001   0.00018   0.00012   0.00030   0.00186
   D56        0.00132   0.00000   0.00000   0.00006   0.00006   0.00138
   D57       -3.13368   0.00000   0.00006   0.00010   0.00016  -3.13352
   D58       -3.13944  -0.00001  -0.00011  -0.00003  -0.00014  -3.13959
   D59        0.00875  -0.00000  -0.00006   0.00001  -0.00005   0.00870
   D60        0.00518  -0.00001  -0.00018  -0.00021  -0.00039   0.00479
   D61        3.14017  -0.00001  -0.00024  -0.00025  -0.00048   3.13969
   D62       -3.12957   0.00000  -0.00004   0.00005   0.00001  -3.12956
   D63        0.00542   0.00000  -0.00009   0.00001  -0.00009   0.00533
   D64       -0.02332   0.00009   0.00064   0.00085   0.00149  -0.02182
   D65       -3.12091   0.00047   0.00209   0.00326   0.00535  -3.11556
   D66        3.14138  -0.00006   0.00128   0.00039   0.00167  -3.14014
   D67        0.04379   0.00033   0.00273   0.00280   0.00552   0.04931
   D68        0.01747   0.00002   0.00078   0.00001   0.00078   0.01825
   D69       -3.12311  -0.00010   0.00050  -0.00065  -0.00015  -3.12326
   D70        3.13602   0.00016   0.00014   0.00047   0.00061   3.13663
   D71       -0.00456   0.00004  -0.00014  -0.00019  -0.00032  -0.00489
   D72        0.00516  -0.00008  -0.00077  -0.00057  -0.00134   0.00381
   D73        3.12007   0.00009  -0.00080   0.00024  -0.00055   3.11952
   D74        3.10476  -0.00045  -0.00221  -0.00284  -0.00504   3.09972
   D75       -0.06351  -0.00028  -0.00223  -0.00202  -0.00425  -0.06776
   D76       -0.60856  -0.00021  -0.01554  -0.00109  -0.01663  -0.62519
   D77        2.57647   0.00017  -0.01409   0.00128  -0.01281   2.56366
   D78        0.01953  -0.00003  -0.00051  -0.00059  -0.00109   0.01843
   D79        3.13160   0.00012  -0.00035   0.00069   0.00033   3.13193
   D80       -3.09553  -0.00021  -0.00048  -0.00140  -0.00188  -3.09741
   D81        0.01654  -0.00006  -0.00033  -0.00013  -0.00045   0.01609
   D82       -0.02520   0.00013   0.00187   0.00142   0.00329  -0.02191
   D83        3.09328   0.00022   0.00768   0.00279   0.01047   3.10375
   D84       -3.13712  -0.00002   0.00171   0.00014   0.00185  -3.13527
   D85       -0.01864   0.00007   0.00752   0.00151   0.00903  -0.00961
   D86        0.00670  -0.00012  -0.00201  -0.00112  -0.00313   0.00356
   D87       -3.13591  -0.00000  -0.00173  -0.00046  -0.00220  -3.13811
   D88       -3.11206  -0.00020  -0.00774  -0.00246  -0.01020  -3.12225
   D89        0.02852  -0.00008  -0.00746  -0.00180  -0.00926   0.01926
   D90        0.24084  -0.00003  -0.09949  -0.00187  -0.10135   0.13949
   D91        2.35402  -0.00013  -0.10322  -0.00282  -0.10604   2.24798
   D92       -1.85043  -0.00009  -0.10260  -0.00223  -0.10484  -1.95527
   D93       -2.92443   0.00006  -0.09354  -0.00047  -0.09401  -3.01844
   D94       -0.81126  -0.00004  -0.09727  -0.00142  -0.09869  -0.90995
   D95        1.26748   0.00000  -0.09666  -0.00084  -0.09750   1.16998
         Item               Value     Threshold  Converged?
 Maximum Force            0.001500     0.000450     NO 
 RMS     Force            0.000249     0.000300     YES
 Maximum Displacement     0.215373     0.001800     NO 
 RMS     Displacement     0.032310     0.001200     NO 
 Predicted change in Energy=-2.897745D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.328421   -3.025229    2.170800
      2          6           0       -2.684330   -2.757777    2.323839
      3          6           0       -3.372556   -2.072667    1.330481
      4          6           0       -2.732508   -1.634162    0.170707
      5          6           0       -1.366741   -1.884988    0.063555
      6          6           0       -0.661381   -2.586242    1.032717
      7          1           0       -0.784317   -3.571791    2.933266
      8          1           0       -3.207777   -3.092717    3.212843
      9          1           0       -4.431859   -1.865520    1.431147
     10          1           0        0.396089   -2.784840    0.910278
     11         53           0       -0.240387   -1.186907   -1.627091
     12          6           0       -3.547774   -0.951138   -0.933961
     13          8           0       -3.001692   -0.942439   -2.065530
     14          8           0       -4.663028   -0.501802   -0.620393
     15          6           0        1.816311   -0.720848   -1.263279
     16          6           0        2.315770   -0.284634   -0.096925
     17          6           0        3.773700    0.064810   -0.107052
     18          6           0        4.224728    1.298294    0.376140
     19          6           0        4.710647   -0.828830   -0.633512
     20          6           0        5.570626    1.636077    0.312016
     21          1           0        3.513460    2.002210    0.795097
     22          6           0        6.059992   -0.493526   -0.691078
     23          1           0        4.375623   -1.795649   -0.992855
     24          6           0        6.494837    0.740856   -0.221405
     25          1           0        5.899319    2.602512    0.679490
     26          1           0        6.772613   -1.203032   -1.098316
     27          1           0        7.546544    1.002920   -0.263996
     28          6           0        0.095191    1.954789    0.212139
     29          6           0        0.119180    0.967692    1.197671
     30          6           0       -1.002217    0.778013    2.000502
     31          6           0       -2.134712    1.564197    1.815156
     32          6           0       -2.183649    2.536116    0.818014
     33          6           0       -1.047740    2.717444    0.023330
     34          1           0        0.961171    2.112874   -0.421658
     35          1           0       -1.006021    0.000668    2.757446
     36          1           0       -3.003519    1.396492    2.444295
     37          1           0       -1.057900    3.470636   -0.759076
     38         16           0        1.561801   -0.025373    1.525781
     39          6           0       -3.422024    3.356818    0.580708
     40          1           0       -4.168582    3.182463    1.358518
     41          1           0       -3.189194    4.425471    0.561264
     42          1           0       -3.874915    3.104318   -0.383277
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390482   0.000000
     3  C    2.406658   1.389170   0.000000
     4  C    2.811922   2.429159   1.395358   0.000000
     5  C    2.396268   2.758022   2.379836   1.392737   0.000000
     6  C    1.390282   2.405980   2.775409   2.437024   1.388728
     7  H    1.084497   2.155010   3.393417   3.896356   3.379314
     8  H    2.149974   1.084670   2.147310   3.407030   3.842660
     9  H    3.394605   2.155662   1.084050   2.128386   3.356432
    10  H    2.149566   3.389376   3.858296   3.414549   2.152730
    11  I    4.357433   4.904114   4.397986   3.105282   2.148086
    12  C    4.343608   3.823970   2.533027   1.533451   2.573717
    13  O    5.008427   4.760539   3.598311   2.356203   2.845077
    14  O    5.027729   4.203948   2.817595   2.373812   3.639574
    15  C    5.195422   6.105101   5.956454   4.856152   3.639715
    16  C    5.092501   6.080916   6.131199   5.232396   4.018430
    17  C    6.385029   7.455360   7.596334   6.730112   5.500451
    18  C    7.262997   8.245018   8.366174   7.552790   6.441702
    19  C    7.011325   8.194659   8.410860   7.529667   6.207738
    20  C    8.531102   9.565442   9.735120   8.925047   7.783745
    21  H    7.114177   7.962859   8.019257   7.254322   6.281865
    22  C    8.317963   9.522590   9.775140   8.907962   7.593550
    23  H    6.637522   7.859331   8.093757   7.204546   5.839412
    24  C    9.006076  10.147699  10.377365   9.536160   8.293411
    25  H    9.280932  10.252591  10.404267   9.628952   8.562282
    26  H    8.923804  10.176549  10.468036   9.599147   8.250097
    27  H   10.045855  11.203147  11.455494  10.620832   9.375177
    28  C    5.537473   5.864579   5.431055   4.569263   4.111351
    29  C    4.357287   4.796566   4.631808   3.994549   3.410567
    30  C    3.821002   3.928850   3.767468   3.487212   3.313037
    31  C    4.673267   4.386377   3.872202   3.645693   3.943954
    32  C    5.787055   5.526617   4.787170   4.255757   4.558806
    33  C    6.137484   6.160261   5.482570   4.668687   4.613650
    34  H    6.193801   6.674629   6.274546   5.294756   4.651613
    35  H    3.099055   3.257875   3.454769   3.513494   3.308000
    36  H    4.736282   4.168254   3.662217   3.798356   4.372079
    37  H    7.131172   7.137420   6.360195   5.452318   5.427229
    38  S    4.215278   5.112001   5.345787   4.781790   3.764656
    39  C    6.902325   6.400857   5.481233   5.055039   5.654040
    40  H    6.874719   6.198492   5.315151   5.164598   5.933490
    41  H    7.846402   7.413542   6.546076   6.089355   6.587180
    42  H    7.111912   6.565831   5.476358   4.905628   5.602122
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144413   0.000000
     8  H    3.390221   2.486128   0.000000
     9  H    3.859363   4.297940   2.485725   0.000000
    10  H    1.082902   2.470856   4.287708   4.942219   0.000000
    11  I    3.034790   5.174977   5.988528   5.232759   3.065409
    12  C    3.856508   5.427704   4.679524   2.685412   4.724166
    13  O    4.216429   6.067801   5.703278   3.888985   4.877991
    14  O    4.805293   6.090791   4.850185   2.474264   5.757594
    15  C    3.858789   5.701064   7.134626   6.899987   3.316842
    16  C    3.928985   5.440404   7.024917   7.096809   3.309179
    17  C    5.291229   6.576011   8.350611   8.568747   4.534725
    18  C    6.276526   7.439567   9.086803   9.276813   5.622790
    19  C    5.892665   7.102138   9.089613   9.429897   4.982436
    20  C    7.562096   8.624276  10.384442  10.656610   6.832149
    21  H    6.208032   7.356095   8.773757   8.859571   5.713766
    22  C    7.247606   8.334036  10.386912  10.791902   6.316191
    23  H    5.486291   6.722655   8.768023   9.135228   4.520742
    24  C    7.990861   9.029781  10.983217  11.354153   7.134841
    25  H    8.372021   9.374034  11.035974  11.281026   7.704698
    26  H    7.856134   8.886612  11.034727  11.505532   6.869980
    27  H    9.051717  10.027647  12.021567  12.433165   8.176494
    28  C    4.676186   6.222632   6.737294   6.047720   4.800211
    29  C    3.642380   4.943228   5.622854   5.365963   3.773695
    30  C    3.517241   4.454023   4.617014   4.367480   3.979669
    31  C    4.473149   5.426980   4.979141   4.145758   5.112523
    32  C    5.348079   6.613543   6.202242   4.980440   5.914063
    33  C    5.412691   6.934811   6.971135   5.868370   5.757296
    34  H    5.179727   6.827712   7.595255   6.953077   5.106953
    35  H    3.128189   3.583647   3.824153   4.120448   3.624499
    36  H    4.831183   5.463312   4.559099   3.702343   5.603042
    37  H    6.328785   7.956382   7.967164   6.682457   6.635647
    38  S    3.426908   4.479103   5.916388   6.270491   3.058167
    39  C    6.568518   7.778023   6.969257   5.386635   7.239238
    40  H    6.759035   7.717061   6.613588   5.055366   7.526343
    41  H    7.468348   8.681361   7.972099   6.471281   8.060065
    42  H    6.686876   8.069801   7.195859   5.319926   7.388975
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387451   0.000000
    13  O    2.806564   1.256475   0.000000
    14  O    4.587217   1.242585   2.245577   0.000000
    15  C    2.139995   5.379116   4.889362   6.514838   0.000000
    16  C    3.112787   5.960370   5.708198   7.001772   1.341686
    17  C    4.471042   7.437736   7.124334   8.471302   2.405305
    18  C    5.488753   8.196835   7.950081   9.122808   3.544728
    19  C    5.062426   8.264790   7.844983   9.379387   2.964025
    20  C    6.745165   9.559883   9.262079  10.496075   4.704416
    21  H    5.488974   7.846843   7.700737   8.667679   3.812121
    22  C    6.407158   9.621724   9.176316  10.723256   4.288114
    23  H    4.698976   7.968494   7.503558   9.138380   2.788979
    24  C    7.145311  10.209046   9.819284  11.233937   5.011056
    25  H    7.574696  10.221509   9.966435  11.085560   5.611598
    26  H    7.032925  10.324770   9.825501  11.467085   4.982434
    27  H    8.203028  11.284994  10.876361  12.307106   6.066755
    28  C    3.655904   4.798870   4.813771   5.419280   3.506871
    29  C    3.570835   4.655354   4.902746   5.322996   3.433321
    30  C    4.195321   4.252164   4.846697   4.680658   4.565407
    31  C    4.796468   3.985135   4.700490   4.073406   5.505341
    32  C    4.859599   4.134150   4.591771   4.176755   5.562308
    33  C    4.315051   4.541483   4.644998   4.883465   4.656179
    34  H    3.712865   5.475510   5.267024   6.205453   3.077266
    35  H    4.606592   4.581804   5.304078   5.003596   4.965115
    36  H    5.557430   4.149722   5.080267   3.968602   6.438943
    37  H    4.807752   5.077612   4.996037   5.366232   5.107234
    38  S    3.812826   5.745880   5.879115   6.601632   2.885708
    39  C    5.970144   4.568208   5.065853   4.227492   6.889688
    40  H    6.590596   4.767338   5.486396   4.211220   7.611083
    41  H    6.706947   5.592155   5.979102   5.276980   7.407336
    42  H    5.759468   4.105727   4.468639   3.698844   6.913490
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499258   0.000000
    18  C    2.524594   1.399422   0.000000
    19  C    2.513863   1.397720   2.404199   0.000000
    20  C    3.801375   2.423518   1.389118   2.776573   0.000000
    21  H    2.731267   2.152932   1.084862   3.389538   2.144610
    22  C    3.796821   2.424862   2.778087   1.391573   2.404347
    23  H    2.707185   2.146688   3.386650   1.084485   3.861019
    24  C    4.304849   2.806189   2.412714   2.411862   1.392883
    25  H    4.666933   3.402475   2.144123   3.861480   1.084930
    26  H    4.659366   3.403455   3.862948   2.146573   3.390332
    27  H    5.389499   3.890890   3.395803   3.396198   2.153353
    28  C    3.168835   4.147932   4.184610   5.455832   5.485613
    29  C    2.840653   3.984096   4.199969   5.259495   5.563217
    30  C    4.066627   5.268759   5.498199   6.492825   6.840286
    31  C    5.184692   6.391587   6.525638   7.653855   7.850913
    32  C    5.388740   6.515606   6.541770   7.807760   7.822716
    33  C    4.510004   5.504521   5.471507   6.794595   6.712337
    34  H    2.772803   3.493402   3.456997   4.770437   4.691768
    35  H    4.388978   5.572719   5.891960   6.698280   7.204650
    36  H    6.130157   7.362978   7.518941   8.598448   8.838551
    37  H    5.091380   5.947196   5.823568   7.195645   6.960617
    38  S    1.807999   2.750777   3.188252   3.901707   4.506031
    39  C    6.829469   7.942844   7.921628   9.226826   9.159743
    40  H    7.495726   8.657223   8.658107   9.944816   9.916584
    41  H    7.274815   8.242810   8.048587   9.562566   9.196591
    42  H    7.063397   8.235061   8.333226   9.446912   9.584227
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862931   0.000000
    23  H    4.285304   2.150278   0.000000
    24  C    3.393066   1.390461   3.394122   0.000000
    25  H    2.462935   3.389650   4.945929   2.152212   0.000000
    26  H    4.947794   1.084929   2.471413   2.150543   4.290152
    27  H    4.287892   2.152112   4.291616   1.084703   2.482380
    28  C    3.467947   6.510676   5.817207   6.528175   5.858829
    29  C    3.571195   6.402795   5.527365   6.535612   6.029192
    30  C    4.831459   7.663955   6.671213   7.819467   7.259826
    31  C    5.756234   8.812980   7.845888   8.904751   8.180067
    32  C    5.722119   8.911437   8.066442   8.922974   8.084428
    33  C    4.680997   7.832022   7.128360   7.801106   6.978925
    34  H    2.829650   5.732703   5.221235   5.704734   5.083068
    35  H    5.318148   7.878140   6.801000   8.104585   7.666239
    36  H    6.749650   9.774966   8.743884   9.887091   9.155848
    37  H    5.046688   8.147612   7.570441   8.048889   7.157235
    38  S    2.907570   5.036601   4.170731   5.289102   5.141600
    39  C    7.069785  10.312673   9.477727  10.287408   9.352335
    40  H    7.792574  11.060627  10.164349  11.052877  10.107426
    41  H    7.131090  10.550466   9.916858  10.390833   9.270288
    42  H    7.562493  10.570790   9.615230  10.636912   9.844640
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482193   0.000000
    28  C    7.501807   7.526980   0.000000
    29  C    7.365580   7.569904   1.395066   0.000000
    30  C    8.600883   8.846459   2.405690   1.392137   0.000000
    31  C    9.771711   9.917894   2.773931   2.411874   1.391038
    32  C    9.892835   9.909495   2.428608   2.811959   2.425900
    33  C    8.819646   8.768345   1.386933   2.408820   2.769960
    34  H    6.725025   6.680119   1.084717   2.154673   3.391696
    35  H    8.764870   9.125787   3.392616   2.152699   1.085009
    36  H   10.718227  10.899246   3.859562   3.389571   2.141187
    37  H    9.125524   8.964997   2.137912   3.388082   3.855981
    38  S    5.951918   6.330705   2.792426   1.781850   2.728548
    39  C   11.293449  11.250060   3.804251   4.316097   3.810711
    40  H   12.040696  12.026102   4.582698   4.828663   4.027331
    41  H   11.561655  11.298273   4.124723   4.827690   4.489792
    42  H   11.508015  11.613777   4.175844   4.797641   4.398465
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393310   0.000000
    33  C    2.392097   1.398103   0.000000
    34  H    3.858611   3.406731   2.144585   0.000000
    35  H    2.146271   3.402455   3.854608   4.293944   0.000000
    36  H    1.085710   2.148423   3.380985   4.944255   2.456906
    37  H    3.379453   2.151244   1.086075   2.456423   4.940576
    38  S    4.034189   4.592446   4.073096   2.953874   2.848050
    39  C    2.528739   1.504472   2.521248   4.665247   4.673222
    40  H    2.638925   2.156355   3.426167   5.534204   4.699214
    41  H    3.297130   2.155621   2.791515   4.851780   5.400773
    42  H    3.198966   2.150891   2.882346   4.936817   5.265675
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283584   0.000000
    38  S    4.869037   4.930059   0.000000
    39  C    2.736966   2.719753   6.096793   0.000000
    40  H    2.392901   3.774068   6.569283   1.092125   0.000000
    41  H    3.571414   2.682801   6.581205   1.093895   1.771972
    42  H    3.416308   2.865482   6.557236   1.094593   1.768105
                   41         42
    41  H    0.000000
    42  H    1.762899   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.783285   -1.693200    2.881345
      2          6           0       -3.107905   -1.274482    2.822188
      3          6           0       -3.668889   -0.918332    1.602251
      4          6           0       -2.929782   -0.963672    0.419589
      5          6           0       -1.595782   -1.351850    0.516937
      6          6           0       -1.018372   -1.732907    1.721079
      7          1           0       -1.339209   -1.987264    3.826043
      8          1           0       -3.706922   -1.235811    3.725621
      9          1           0       -4.703031   -0.599417    1.538935
     10          1           0        0.015929   -2.051195    1.760942
     11         53           0       -0.320002   -1.379465   -1.211038
     12          6           0       -3.611761   -0.637044   -0.914461
     13          8           0       -3.014012   -1.066308   -1.932870
     14          8           0       -4.685416   -0.013485   -0.864887
     15          6           0        1.755195   -0.994095   -0.858016
     16          6           0        2.242234   -0.226390    0.128667
     17          6           0        3.728280   -0.027934    0.121249
     18          6           0        4.286812    1.253156    0.193590
     19          6           0        4.586891   -1.125004    0.007900
     20          6           0        5.662959    1.431646    0.130258
     21          1           0        3.636854    2.116498    0.289084
     22          6           0        5.965875   -0.946860   -0.048162
     23          1           0        4.166537   -2.124024   -0.029102
     24          6           0        6.509088    0.331785    0.009869
     25          1           0        6.076593    2.433657    0.174489
     26          1           0        6.616005   -1.811496   -0.130667
     27          1           0        7.583865    0.472093   -0.031937
     28          6           0        0.265797    2.163120   -0.523602
     29          6           0        0.134822    1.578816    0.736415
     30          6           0       -1.037965    1.774613    1.460488
     31          6           0       -2.068070    2.542199    0.926933
     32          6           0       -1.962955    3.110440   -0.340886
     33          6           0       -0.777059    2.908411   -1.053296
     34          1           0        1.173391    2.017995   -1.099644
     35          1           0       -1.162719    1.309792    2.432918
     36          1           0       -2.979291    2.676965    1.501634
     37          1           0       -0.667565    3.343061   -2.042563
     38         16           0        1.443489    0.640662    1.499466
     39          6           0       -3.091931    3.901397   -0.943578
     40          1           0       -3.889665    4.070831   -0.217183
     41          1           0       -2.743708    4.873539   -1.304531
     42          1           0       -3.522535    3.371282   -1.798968
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2613728           0.1130265           0.1021965
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.2014544747 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.1645538624 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.1591842800 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.09D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.56D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999978   -0.006673   -0.000581    0.000104 Ang=  -0.77 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38449200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   3572.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.29D-15 for   2457   1703.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for   3580.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.04D-15 for   3064   2397.
 Error on total polarization charges =  0.06477
 SCF Done:  E(RwB97XD) =  -8316.25176392     A.U. after   15 cycles
            NFock= 15  Conv=0.35D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000640    0.000014811   -0.000001073
      2        6          -0.000018131   -0.000000030   -0.000006611
      3        6          -0.000000587   -0.000007789   -0.000004052
      4        6           0.000028208    0.000090797    0.000004427
      5        6          -0.000009100   -0.000063458   -0.000018189
      6        6           0.000011127    0.000016785    0.000031042
      7        1          -0.000003505   -0.000004621   -0.000006219
      8        1          -0.000005381   -0.000001145   -0.000006007
      9        1          -0.000001918    0.000002564    0.000000815
     10        1          -0.000014424   -0.000001936    0.000008413
     11       53           0.000036923    0.000030179   -0.000114471
     12        6          -0.000045998   -0.000055461    0.000014918
     13        8          -0.000055015    0.000033750   -0.000019787
     14        8           0.000092783    0.000100567    0.000009620
     15        6          -0.000001815    0.000042334    0.000101924
     16        6           0.000023681   -0.000015772    0.000037572
     17        6           0.000021753   -0.000025576    0.000005986
     18        6          -0.000018824    0.000005944   -0.000003318
     19        6          -0.000006740   -0.000010891    0.000003845
     20        6           0.000006222   -0.000010411   -0.000002669
     21        1          -0.000001411   -0.000007175    0.000003606
     22        6          -0.000007384   -0.000008486   -0.000001524
     23        1           0.000005947   -0.000005565   -0.000006023
     24        6          -0.000006530    0.000000114    0.000006045
     25        1          -0.000000125   -0.000006716    0.000005841
     26        1          -0.000002453   -0.000003400    0.000002864
     27        1          -0.000000215   -0.000006067    0.000003860
     28        6          -0.000030521    0.000013918   -0.000100255
     29        6          -0.000063760    0.000000172    0.000195318
     30        6           0.000053839   -0.000039888   -0.000010243
     31        6          -0.000013231    0.000040992   -0.000015481
     32        6          -0.000074867   -0.000069834    0.000111522
     33        6           0.000062564   -0.000005862   -0.000015033
     34        1           0.000006536   -0.000004250   -0.000006051
     35        1           0.000013214    0.000001595    0.000010458
     36        1           0.000011629   -0.000005166   -0.000016378
     37        1           0.000007297    0.000004208   -0.000005952
     38       16           0.000004888    0.000007853   -0.000134629
     39        6          -0.000009855   -0.000032175   -0.000002955
     40        1           0.000027790   -0.000013818   -0.000021852
     41        1           0.000008831    0.000013926   -0.000013748
     42        1          -0.000032083   -0.000015017   -0.000025555
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000195318 RMS     0.000038651

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000713716 RMS     0.000119799
 Search for a local minimum.
 Step number  23 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23
 DE= -2.10D-05 DEPred=-2.90D-05 R= 7.24D-01
 TightC=F SS=  1.41D+00  RLast= 2.50D-01 DXNew= 9.1093D-02 7.4901D-01
 Trust test= 7.24D-01 RLast= 2.50D-01 DXMaxT set to 9.11D-02
 ITU=  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1
 ITU=  0  1  0
     Eigenvalues ---    0.00019   0.00450   0.00684   0.01064   0.01221
     Eigenvalues ---    0.01678   0.01731   0.01745   0.01768   0.01803
     Eigenvalues ---    0.01826   0.01883   0.01964   0.01980   0.02111
     Eigenvalues ---    0.02233   0.02319   0.02353   0.02403   0.02434
     Eigenvalues ---    0.02508   0.02550   0.02647   0.02651   0.02709
     Eigenvalues ---    0.02753   0.02812   0.02879   0.02911   0.02937
     Eigenvalues ---    0.02957   0.03370   0.04462   0.05631   0.05787
     Eigenvalues ---    0.06462   0.08836   0.10541   0.10698   0.11112
     Eigenvalues ---    0.11170   0.11213   0.11382   0.11587   0.11785
     Eigenvalues ---    0.12127   0.12208   0.12233   0.12248   0.12471
     Eigenvalues ---    0.12565   0.12792   0.12993   0.13965   0.14435
     Eigenvalues ---    0.14678   0.16217   0.16936   0.17328   0.18680
     Eigenvalues ---    0.18785   0.18950   0.19100   0.19273   0.19416
     Eigenvalues ---    0.19490   0.19579   0.20081   0.20310   0.21069
     Eigenvalues ---    0.21858   0.23531   0.24810   0.26188   0.26799
     Eigenvalues ---    0.28147   0.28859   0.30667   0.32230   0.32630
     Eigenvalues ---    0.33231   0.33727   0.34145   0.34682   0.35794
     Eigenvalues ---    0.36023   0.36047   0.36107   0.36155   0.36200
     Eigenvalues ---    0.36241   0.36270   0.36308   0.36326   0.36463
     Eigenvalues ---    0.36540   0.37137   0.39836   0.41424   0.42262
     Eigenvalues ---    0.42401   0.42450   0.42847   0.44370   0.46703
     Eigenvalues ---    0.47397   0.47423   0.47786   0.47987   0.48042
     Eigenvalues ---    0.48676   0.51600   0.51712   0.52062   0.55284
     Eigenvalues ---    0.58930   0.76012   0.81421   1.21469   3.59570
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    23   22   21   20   19   18   17   16
 RFO step:  Lambda=-1.93718120D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.99954    0.30685    0.45326   -0.13870   -0.35380
                  RFO-DIIS coefs:    0.00426   -0.39967    0.12827
 Iteration  1 RMS(Cart)=  0.04421997 RMS(Int)=  0.00265561
 Iteration  2 RMS(Cart)=  0.00278287 RMS(Int)=  0.00000984
 Iteration  3 RMS(Cart)=  0.00001235 RMS(Int)=  0.00000331
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000331
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62763   0.00000   0.00003   0.00001   0.00004   2.62767
    R2        2.62725  -0.00000   0.00002  -0.00005  -0.00003   2.62722
    R3        2.04940   0.00000   0.00003  -0.00001   0.00002   2.04942
    R4        2.62515  -0.00001  -0.00003   0.00001  -0.00002   2.62513
    R5        2.04973   0.00000   0.00003  -0.00001   0.00002   2.04975
    R6        2.63684   0.00001   0.00008  -0.00006   0.00002   2.63686
    R7        2.04856   0.00000   0.00000   0.00000   0.00000   2.04856
    R8        2.63189   0.00002  -0.00007  -0.00005  -0.00012   2.63177
    R9        2.89780   0.00002   0.00004  -0.00002   0.00001   2.89782
   R10        2.62432   0.00002  -0.00022   0.00017  -0.00004   2.62427
   R11        4.05929   0.00001  -0.00081   0.00065  -0.00016   4.05913
   R12        2.04639  -0.00001  -0.00007   0.00003  -0.00004   2.04635
   R13        4.04400  -0.00006  -0.00204   0.00002  -0.00202   4.04198
   R14        2.37439  -0.00001   0.00007  -0.00007  -0.00000   2.37439
   R15        2.34815  -0.00005   0.00026  -0.00014   0.00011   2.34826
   R16        2.53542  -0.00011  -0.00007  -0.00010  -0.00017   2.53525
   R17        2.83319  -0.00002   0.00011  -0.00006   0.00005   2.83323
   R18        3.41662  -0.00006  -0.00049  -0.00011  -0.00060   3.41603
   R19        2.64452  -0.00001   0.00002  -0.00006  -0.00004   2.64449
   R20        2.64131   0.00000  -0.00010  -0.00002  -0.00012   2.64119
   R21        2.62505  -0.00000  -0.00005   0.00001  -0.00003   2.62502
   R22        2.05009  -0.00000   0.00005   0.00001   0.00005   2.05015
   R23        2.62969  -0.00001   0.00008  -0.00001   0.00006   2.62976
   R24        2.04938   0.00000   0.00001   0.00001   0.00002   2.04940
   R25        2.63217  -0.00000   0.00010  -0.00004   0.00007   2.63224
   R26        2.05022  -0.00000  -0.00001   0.00000  -0.00000   2.05022
   R27        2.62759   0.00000  -0.00006   0.00003  -0.00003   2.62756
   R28        2.05022  -0.00000   0.00001  -0.00001   0.00000   2.05022
   R29        2.04979  -0.00000   0.00000  -0.00000   0.00000   2.04979
   R30        2.63629   0.00005  -0.00042   0.00021  -0.00021   2.63608
   R31        2.62092  -0.00001   0.00033  -0.00015   0.00019   2.62111
   R32        2.04982   0.00001  -0.00004   0.00002  -0.00002   2.04979
   R33        2.63076  -0.00005   0.00043  -0.00018   0.00026   2.63101
   R34        3.36721  -0.00004  -0.00017  -0.00005  -0.00022   3.36699
   R35        2.62868  -0.00002  -0.00041   0.00018  -0.00023   2.62845
   R36        2.05037   0.00001   0.00002   0.00001   0.00003   2.05040
   R37        2.63297  -0.00007   0.00037  -0.00021   0.00017   2.63315
   R38        2.05169  -0.00002   0.00004  -0.00005  -0.00001   2.05168
   R39        2.64203   0.00009  -0.00057   0.00025  -0.00032   2.64172
   R40        2.84304  -0.00001  -0.00016   0.00018   0.00002   2.84306
   R41        2.05238   0.00001   0.00001   0.00000   0.00001   2.05239
   R42        2.06382  -0.00003   0.00006  -0.00012  -0.00006   2.06375
   R43        2.06716   0.00001  -0.00079   0.00003  -0.00076   2.06640
   R44        2.06848   0.00004   0.00073   0.00006   0.00079   2.06927
    A1        2.09119   0.00000  -0.00003  -0.00004  -0.00007   2.09112
    A2        2.10458  -0.00000  -0.00008   0.00008  -0.00000   2.10458
    A3        2.08741  -0.00000   0.00011  -0.00004   0.00007   2.08749
    A4        2.09354   0.00000   0.00011  -0.00002   0.00009   2.09364
    A5        2.09601   0.00000  -0.00015   0.00006  -0.00010   2.09592
    A6        2.09357  -0.00000   0.00004  -0.00004  -0.00000   2.09357
    A7        2.12009   0.00001  -0.00005   0.00004  -0.00001   2.12007
    A8        2.10825  -0.00001  -0.00017   0.00007  -0.00010   2.10815
    A9        2.05484  -0.00000   0.00023  -0.00011   0.00012   2.05495
   A10        2.04560  -0.00002  -0.00021   0.00005  -0.00015   2.04545
   A11        2.08847  -0.00005   0.00008  -0.00016  -0.00008   2.08839
   A12        2.14856   0.00007   0.00006   0.00010   0.00016   2.14873
   A13        2.13570   0.00000   0.00036  -0.00012   0.00024   2.13594
   A14        2.11323  -0.00007   0.00020   0.00020   0.00040   2.11363
   A15        2.03425   0.00007  -0.00057  -0.00008  -0.00065   2.03359
   A16        2.07949  -0.00000  -0.00019   0.00008  -0.00010   2.07938
   A17        2.09806  -0.00001   0.00039  -0.00008   0.00031   2.09836
   A18        2.10562   0.00001  -0.00020   0.00000  -0.00020   2.10542
   A19        2.02741  -0.00022   0.00210  -0.00040   0.00171   2.02912
   A20        2.00511   0.00010  -0.00033   0.00028  -0.00005   2.00506
   A21        2.04480  -0.00004  -0.00023  -0.00001  -0.00025   2.04456
   A22        2.23298  -0.00005   0.00054  -0.00026   0.00028   2.23326
   A23        2.18507  -0.00051   0.00155   0.00077   0.00232   2.18739
   A24        2.01740   0.00011  -0.00020  -0.00001  -0.00021   2.01720
   A25        2.30717  -0.00028   0.00004   0.00017   0.00021   2.30738
   A26        1.95861   0.00017   0.00016  -0.00016  -0.00000   1.95861
   A27        2.11358  -0.00002  -0.00059  -0.00010  -0.00069   2.11289
   A28        2.10062   0.00000   0.00048   0.00001   0.00049   2.10111
   A29        2.06866   0.00002   0.00009   0.00010   0.00019   2.06885
   A30        2.10675  -0.00001  -0.00002  -0.00004  -0.00006   2.10669
   A31        2.08742   0.00000  -0.00008  -0.00000  -0.00009   2.08734
   A32        2.08895   0.00001   0.00010   0.00005   0.00014   2.08910
   A33        2.10775  -0.00001  -0.00005  -0.00008  -0.00014   2.10762
   A34        2.08026   0.00002   0.00010   0.00006   0.00017   2.08042
   A35        2.09515  -0.00000  -0.00005   0.00002  -0.00003   2.09512
   A36        2.09934  -0.00000  -0.00005  -0.00002  -0.00006   2.09927
   A37        2.08806  -0.00000   0.00003   0.00001   0.00004   2.08810
   A38        2.09579   0.00000   0.00002   0.00001   0.00003   2.09581
   A39        2.09807  -0.00000  -0.00000   0.00001   0.00001   2.09808
   A40        2.08847  -0.00000   0.00001   0.00000   0.00001   2.08848
   A41        2.09663   0.00000  -0.00001  -0.00002  -0.00002   2.09661
   A42        2.08566   0.00001   0.00004   0.00002   0.00006   2.08572
   A43        2.09798  -0.00000  -0.00002  -0.00002  -0.00003   2.09794
   A44        2.09953  -0.00000  -0.00002  -0.00000  -0.00002   2.09950
   A45        2.09373  -0.00006   0.00001  -0.00004  -0.00003   2.09370
   A46        2.09689   0.00003  -0.00003   0.00002  -0.00001   2.09688
   A47        2.09233   0.00003   0.00004   0.00002   0.00006   2.09239
   A48        2.08283   0.00004  -0.00015  -0.00001  -0.00016   2.08267
   A49        2.13927   0.00018   0.00149   0.00035   0.00184   2.14111
   A50        2.06013  -0.00021  -0.00128  -0.00033  -0.00161   2.05852
   A51        2.09666   0.00002   0.00007   0.00002   0.00009   2.09675
   A52        2.09759  -0.00002   0.00012   0.00005   0.00016   2.09775
   A53        2.08865  -0.00000  -0.00018  -0.00006  -0.00025   2.08841
   A54        2.11554  -0.00001   0.00001   0.00004   0.00006   2.11559
   A55        2.07942   0.00000   0.00012  -0.00012  -0.00000   2.07942
   A56        2.08788   0.00001  -0.00012   0.00007  -0.00005   2.08784
   A57        2.05864   0.00001  -0.00013  -0.00007  -0.00021   2.05842
   A58        2.12037  -0.00001   0.00021   0.00027   0.00045   2.12082
   A59        2.10407  -0.00001  -0.00014  -0.00021  -0.00037   2.10370
   A60        2.11862   0.00000   0.00016   0.00006   0.00022   2.11884
   A61        2.07959  -0.00001  -0.00018  -0.00007  -0.00025   2.07934
   A62        2.08497   0.00000   0.00002   0.00001   0.00003   2.08500
   A63        1.82583   0.00007   0.00099   0.00062   0.00160   1.82743
   A64        1.94255  -0.00003   0.00129  -0.00096   0.00032   1.94287
   A65        1.93963   0.00001   0.00152   0.00053   0.00204   1.94167
   A66        1.93226   0.00001  -0.00290   0.00070  -0.00221   1.93006
   A67        1.89033   0.00002   0.00249  -0.00003   0.00245   1.89277
   A68        1.88342  -0.00001  -0.00237   0.00004  -0.00233   1.88109
   A69        1.87315  -0.00000  -0.00006  -0.00029  -0.00034   1.87281
    D1        0.01829  -0.00002   0.00044  -0.00003   0.00040   0.01870
    D2       -3.13486   0.00001  -0.00000   0.00002   0.00002  -3.13484
    D3       -3.12612  -0.00002   0.00014   0.00010   0.00023  -3.12588
    D4        0.00392   0.00000  -0.00030   0.00015  -0.00015   0.00376
    D5       -0.00065  -0.00002  -0.00021  -0.00001  -0.00022  -0.00086
    D6        3.13394  -0.00001   0.00023  -0.00025  -0.00002   3.13392
    D7       -3.13945  -0.00002   0.00009  -0.00014  -0.00005  -3.13950
    D8       -0.00486  -0.00001   0.00053  -0.00038   0.00015  -0.00471
    D9       -0.00506   0.00002  -0.00038   0.00007  -0.00031  -0.00537
   D10        3.13088   0.00004  -0.00025  -0.00001  -0.00026   3.13062
   D11       -3.13510   0.00000   0.00006   0.00001   0.00007  -3.13503
   D12        0.00084   0.00001   0.00019  -0.00007   0.00012   0.00096
   D13       -0.02504   0.00001   0.00009  -0.00006   0.00003  -0.02501
   D14        3.08209   0.00007  -0.00194  -0.00015  -0.00209   3.08001
   D15        3.12204  -0.00001  -0.00003   0.00001  -0.00001   3.12202
   D16       -0.05401   0.00005  -0.00206  -0.00008  -0.00213  -0.05615
   D17        0.04358  -0.00005   0.00015   0.00001   0.00016   0.04375
   D18       -3.09298   0.00007   0.00158   0.00031   0.00190  -3.09108
   D19       -3.06227  -0.00011   0.00226   0.00011   0.00237  -3.05990
   D20        0.08436   0.00001   0.00369   0.00041   0.00410   0.08845
   D21       -2.79657  -0.00003   0.00302  -0.00032   0.00270  -2.79387
   D22        0.32096   0.00010   0.00219   0.00001   0.00220   0.32316
   D23        0.30844   0.00003   0.00086  -0.00042   0.00045   0.30888
   D24       -2.85722   0.00016   0.00003  -0.00009  -0.00006  -2.85727
   D25       -0.03133   0.00006  -0.00010   0.00003  -0.00007  -0.03140
   D26        3.11730   0.00005  -0.00054   0.00026  -0.00027   3.11703
   D27        3.10545  -0.00005  -0.00146  -0.00026  -0.00173   3.10372
   D28       -0.02911  -0.00006  -0.00190  -0.00003  -0.00193  -0.03103
   D29        2.60981  -0.00037  -0.00997  -0.00135  -0.01132   2.59849
   D30       -0.52704  -0.00026  -0.00863  -0.00106  -0.00969  -0.53672
   D31       -0.51738   0.00041   0.01109   0.00046   0.01155  -0.50583
   D32       -3.07209   0.00062   0.00281   0.00002   0.00283  -3.06926
   D33        0.06785   0.00060   0.00244   0.00115   0.00360   0.07144
   D34        2.24748  -0.00002  -0.00559   0.00043  -0.00516   2.24232
   D35       -0.86630  -0.00001  -0.00461   0.00004  -0.00458  -0.87087
   D36       -0.89278   0.00000  -0.00529  -0.00048  -0.00577  -0.89855
   D37        2.27662   0.00001  -0.00432  -0.00087  -0.00519   2.27143
   D38       -0.89278   0.00071  -0.00190   0.00038  -0.00152  -0.89430
   D39        2.24719   0.00069  -0.00226   0.00149  -0.00077   2.24642
   D40       -3.09467   0.00001   0.00096  -0.00044   0.00052  -3.09415
   D41        0.03501   0.00001   0.00020  -0.00011   0.00010   0.03511
   D42        0.01961  -0.00000   0.00001  -0.00006  -0.00004   0.01956
   D43       -3.13390  -0.00000  -0.00075   0.00028  -0.00047  -3.13437
   D44        3.10108  -0.00001  -0.00062   0.00030  -0.00032   3.10075
   D45       -0.04815  -0.00000  -0.00068   0.00045  -0.00023  -0.04838
   D46       -0.01341   0.00000   0.00033  -0.00008   0.00026  -0.01315
   D47        3.12054   0.00000   0.00028   0.00008   0.00035   3.12090
   D48       -0.01380   0.00000  -0.00021   0.00009  -0.00012  -0.01391
   D49        3.12717   0.00000  -0.00038   0.00017  -0.00021   3.12696
   D50        3.13972   0.00000   0.00055  -0.00024   0.00031   3.14003
   D51       -0.00250   0.00000   0.00038  -0.00016   0.00022  -0.00228
   D52        0.00136  -0.00000  -0.00049   0.00018  -0.00031   0.00105
   D53        3.13575   0.00000  -0.00030   0.00010  -0.00020   3.13555
   D54       -3.13253  -0.00000  -0.00043   0.00002  -0.00041  -3.13294
   D55        0.00186  -0.00000  -0.00025  -0.00005  -0.00030   0.00156
   D56        0.00138   0.00000   0.00006   0.00002   0.00007   0.00145
   D57       -3.13352  -0.00000  -0.00003   0.00000  -0.00003  -3.13355
   D58       -3.13959   0.00000   0.00023  -0.00007   0.00017  -3.13942
   D59        0.00870  -0.00000   0.00015  -0.00008   0.00006   0.00877
   D60        0.00479  -0.00000   0.00029  -0.00015   0.00014   0.00493
   D61        3.13969   0.00000   0.00037  -0.00013   0.00024   3.13993
   D62       -3.12956  -0.00000   0.00010  -0.00007   0.00003  -3.12953
   D63        0.00533  -0.00000   0.00019  -0.00006   0.00013   0.00546
   D64       -0.02182  -0.00003  -0.00047   0.00010  -0.00038  -0.02220
   D65       -3.11556  -0.00020  -0.00192  -0.00021  -0.00213  -3.11769
   D66       -3.14014   0.00004  -0.00164   0.00030  -0.00133  -3.14147
   D67        0.04931  -0.00013  -0.00308  -0.00001  -0.00309   0.04622
   D68        0.01825  -0.00001  -0.00120  -0.00002  -0.00122   0.01703
   D69       -3.12326   0.00004  -0.00101   0.00017  -0.00085  -3.12411
   D70        3.13663  -0.00008  -0.00004  -0.00023  -0.00027   3.13636
   D71       -0.00489  -0.00003   0.00015  -0.00004   0.00010  -0.00478
   D72        0.00381   0.00002   0.00096  -0.00027   0.00069   0.00451
   D73        3.11952  -0.00003   0.00118   0.00012   0.00129   3.12081
   D74        3.09972   0.00020   0.00241   0.00005   0.00246   3.10217
   D75       -0.06776   0.00014   0.00263   0.00043   0.00306  -0.06470
   D76       -0.62519   0.00019   0.02341  -0.00014   0.02327  -0.60192
   D77        2.56366   0.00001   0.02195  -0.00045   0.02150   2.58516
   D78        0.01843   0.00002   0.00022   0.00037   0.00058   0.01902
   D79        3.13193  -0.00004   0.00097  -0.00019   0.00078   3.13270
   D80       -3.09741   0.00007  -0.00001  -0.00001  -0.00002  -3.09743
   D81        0.01609   0.00001   0.00075  -0.00057   0.00017   0.01626
   D82       -0.02191  -0.00005  -0.00183  -0.00028  -0.00211  -0.02402
   D83        3.10375  -0.00008  -0.00920  -0.00038  -0.00959   3.09416
   D84       -3.13527   0.00001  -0.00259   0.00028  -0.00230  -3.13757
   D85       -0.00961  -0.00002  -0.00996   0.00018  -0.00979  -0.01939
   D86        0.00356   0.00004   0.00232   0.00011   0.00243   0.00600
   D87       -3.13811  -0.00001   0.00214  -0.00007   0.00206  -3.13605
   D88       -3.12225   0.00007   0.00964   0.00020   0.00983  -3.11242
   D89        0.01926   0.00002   0.00945   0.00002   0.00946   0.02872
   D90        0.13949   0.00001   0.13640   0.00009   0.13649   0.27598
   D91        2.24798   0.00002   0.14147  -0.00024   0.14123   2.38921
   D92       -1.95527   0.00003   0.14049   0.00020   0.14069  -1.81458
   D93       -3.01844  -0.00002   0.12883  -0.00001   0.12882  -2.88963
   D94       -0.90995  -0.00001   0.13389  -0.00034   0.13356  -0.77639
   D95        1.16998   0.00000   0.13292   0.00010   0.13301   1.30299
         Item               Value     Threshold  Converged?
 Maximum Force            0.000714     0.000450     NO 
 RMS     Force            0.000120     0.000300     YES
 Maximum Displacement     0.284425     0.001800     NO 
 RMS     Displacement     0.044462     0.001200     NO 
 Predicted change in Energy=-1.885305D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.346166   -3.006131    2.162806
      2          6           0       -2.699762   -2.724532    2.311064
      3          6           0       -3.378543   -2.036663    1.313139
      4          6           0       -2.731040   -1.608943    0.153463
      5          6           0       -1.367562   -1.873573    0.051305
      6          6           0       -0.671704   -2.578022    1.024975
      7          1           0       -0.809645   -3.555167    2.928874
      8          1           0       -3.228913   -3.050951    3.199872
      9          1           0       -4.436047   -1.818853    1.410157
     10          1           0        0.384036   -2.787448    0.905878
     11         53           0       -0.228142   -1.190642   -1.636664
     12          6           0       -3.537138   -0.924835   -0.957256
     13          8           0       -2.988540   -0.928693   -2.087632
     14          8           0       -4.648795   -0.463066   -0.648784
     15          6           0        1.825871   -0.723500   -1.265433
     16          6           0        2.324021   -0.289633   -0.097749
     17          6           0        3.780971    0.064003   -0.107025
     18          6           0        4.227027    1.299899    0.374561
     19          6           0        4.721410   -0.827122   -0.631348
     20          6           0        5.571720    1.642473    0.310984
     21          1           0        3.512670    2.001968    0.791428
     22          6           0        6.069638   -0.487084   -0.688127
     23          1           0        4.390187   -1.795617   -0.989727
     24          6           0        6.499598    0.749631   -0.220146
     25          1           0        5.896602    2.610755    0.676978
     26          1           0        6.785202   -1.194687   -1.093514
     27          1           0        7.550383    1.015435   -0.262345
     28          6           0        0.085684    1.926375    0.206966
     29          6           0        0.124633    0.952531    1.204965
     30          6           0       -0.985079    0.773131    2.026414
     31          6           0       -2.120837    1.555662    1.846541
     32          6           0       -2.185444    2.513241    0.836375
     33          6           0       -1.060633    2.685643    0.024401
     34          1           0        0.942722    2.077277   -0.440565
     35          1           0       -0.977245    0.006772    2.794472
     36          1           0       -2.980062    1.396453    2.490853
     37          1           0       -1.082131    3.428883   -0.767244
     38         16           0        1.569990   -0.038692    1.525884
     39          6           0       -3.431800    3.321272    0.597306
     40          1           0       -4.113575    3.260678    1.448290
     41          1           0       -3.193778    4.373521    0.418856
     42          1           0       -3.965426    2.953807   -0.285454
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390504   0.000000
     3  C    2.406732   1.389159   0.000000
     4  C    2.812022   2.429148   1.395368   0.000000
     5  C    2.396160   2.757789   2.379678   1.392673   0.000000
     6  C    1.390265   2.405933   2.775444   2.437112   1.388705
     7  H    1.084507   2.155037   3.393477   3.896466   3.379265
     8  H    2.149942   1.084679   2.147308   3.407032   3.842437
     9  H    3.394624   2.155591   1.084052   2.128471   3.356348
    10  H    2.149718   3.389442   3.858308   3.414484   2.152570
    11  I    4.356828   4.903701   4.397967   3.105484   2.148001
    12  C    4.343608   3.823875   2.532984   1.533458   2.573783
    13  O    5.007930   4.759933   3.597909   2.356174   2.845245
    14  O    5.027879   4.204005   2.817603   2.373693   3.639525
    15  C    5.198562   6.105474   5.954776   4.854144   3.640671
    16  C    5.095070   6.080256   6.128781   5.230424   4.019810
    17  C    6.392604   7.458082   7.595282   6.728514   5.503332
    18  C    7.266374   8.241753   8.358126   7.544862   6.440097
    19  C    7.026440   8.205593   8.417438   7.534334   6.215839
    20  C    8.537911   9.564961   9.728699   8.918092   7.783550
    21  H    7.111260   7.952572   8.004470   7.240829   6.275689
    22  C    8.334721   9.534344   9.781329   8.911722   7.601386
    23  H    6.656543   7.875626   8.106446   7.214819   5.851624
    24  C    9.018881  10.154066  10.377479   9.534524   8.297415
    25  H    9.285191  10.248560  10.393821   9.618531   8.559716
    26  H    8.944501  10.192944  10.478674   9.606530   8.260693
    27  H   10.059967  11.210498  11.455954  10.619224   9.379472
    28  C    5.495918   5.815227   5.378676   4.520539   4.071334
    29  C    4.330324   4.766702   4.606433   3.977647   3.397712
    30  C    3.798921   3.905740   3.759305   3.497228   3.324514
    31  C    4.637897   4.344076   3.843325   3.640548   3.943343
    32  C    5.738228   5.465665   4.727834   4.213840   4.530939
    33  C    6.086920   6.097997   5.416062   4.609815   4.569615
    34  H    6.152852   6.625445   6.218788   5.238094   4.603105
    35  H    3.100434   3.265083   3.483706   3.558267   3.348584
    36  H    4.707438   4.134417   3.651312   3.815470   4.386869
    37  H    7.075613   7.068042   6.282810   5.380176   5.372851
    38  S    4.208958   5.105000   5.340893   4.779968   3.764358
    39  C    6.843733   6.326499   5.405804   4.999508   5.616548
    40  H    6.887814   6.210152   5.349800   5.225055   5.987712
    41  H    7.804761   7.362530   6.474901   6.006200   6.518922
    42  H    6.955239   6.370819   5.273018   4.747109   5.492349
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144451   0.000000
     8  H    3.390156   2.486067   0.000000
     9  H    3.859402   4.297915   2.485622   0.000000
    10  H    1.082880   2.471190   4.287802   4.942234   0.000000
    11  I    3.034121   5.174288   5.988109   5.232994   3.064159
    12  C    3.856550   5.427694   4.679432   2.685507   4.724002
    13  O    4.216200   6.067230   5.702584   3.888726   4.877535
    14  O    4.805389   6.090960   4.850295   2.474400   5.757527
    15  C    3.863043   5.705830   7.134902   6.897115   3.324660
    16  C    3.933395   5.444632   7.023835   7.093012   3.318115
    17  C    5.299814   6.587020   8.353262   8.565417   4.549276
    18  C    6.281630   7.447432   9.083134   9.265415   5.635360
    19  C    5.907177   7.121095   9.101171   9.434527   5.001876
    20  C    7.569855   8.636587  10.383884  10.646331   6.847640
    21  H    6.208046   7.357502   8.762507   8.841018   5.721884
    22  C    7.263087   8.355859  10.399664  10.795640   6.337082
    23  H    5.503991   6.744606   8.785175   9.146715   4.541618
    24  C    8.003197   9.048351  10.990217  11.350918   7.153947
    25  H    8.377777   9.384209  11.031543  11.265993   7.718897
    26  H    7.874455   8.912529  11.052664  11.514095   6.892705
    27  H    9.064923  10.048102  12.029783  12.430002   8.196536
    28  C    4.640298   6.185281   6.687138   5.993367   4.774685
    29  C    3.623721   4.915697   5.590509   5.340643   3.760875
    30  C    3.511597   4.424858   4.586436   4.359740   3.975902
    31  C    4.456714   5.386208   4.927496   4.115578   5.101160
    32  C    5.314879   6.564826   6.134751   4.915432   5.891041
    33  C    5.372019   6.888154   6.906053   5.796915   5.728769
    34  H    5.140622   6.793257   7.546791   6.894647   5.078444
    35  H    3.147322   3.568412   3.818904   4.148801   3.636968
    36  H    4.824289   5.424123   4.510436   3.691339   5.597707
    37  H    6.281990   7.906484   7.895247   6.597617   6.602405
    38  S    3.424076   4.471760   5.908080   6.265369   3.057213
    39  C    6.527075   7.719930   6.886199   5.300011   7.209180
    40  H    6.790883   7.717760   6.609639   5.089899   7.556623
    41  H    7.419716   8.651495   7.928308   6.393074   8.019814
    42  H    6.570157   7.915655   6.981909   5.086733   7.300623
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.388465   0.000000
    13  O    2.809232   1.256473   0.000000
    14  O    4.587750   1.242646   2.245783   0.000000
    15  C    2.138926   5.375627   4.888422   6.509177   0.000000
    16  C    3.113457   5.957803   5.708883   6.996706   1.341596
    17  C    4.470673   7.433398   7.122817   8.463585   2.405096
    18  C    5.486014   8.185684   7.943137   9.106893   3.542495
    19  C    5.063682   8.265553   7.846936   9.377291   2.965965
    20  C    6.742275   9.548340   9.254313  10.479189   4.702585
    21  H    5.484712   7.830955   7.690481   8.646393   3.808431
    22  C    6.407555   9.620509   9.176286  10.718533   4.289375
    23  H    4.702498   7.975073   7.510164   9.143038   2.793057
    24  C    7.143785  10.202119   9.814736  11.222346   5.010635
    25  H    7.570736  10.206202   9.955727  11.063969   5.609016
    26  H    7.034346  10.326765   9.827769  11.466008   4.984630
    27  H    8.201279  11.277440  10.871072  12.294521   6.066310
    28  C    3.635003   4.754960   4.781992   5.371874   3.495432
    29  C    3.576659   4.648469   4.906327   5.312807   3.436009
    30  C    4.224630   4.277660   4.882155   4.701881   4.580132
    31  C    4.822571   4.002506   4.733144   4.085644   5.518647
    32  C    4.864740   4.106647   4.587122   4.139106   5.566394
    33  C    4.298577   4.486901   4.608789   4.821044   4.649498
    34  H    3.671630   5.417453   5.215698   6.145061   3.050362
    35  H    4.650797   4.636421   5.362401   5.055397   4.987343
    36  H    5.594865   4.193824   5.135066   4.012455   6.457621
    37  H    4.777571   5.001802   4.936221   5.280378   5.093814
    38  S    3.816016   5.747520   5.884709   6.601710   2.885461
    39  C    5.967529   4.522961   5.046540   4.165937   6.890071
    40  H    6.665417   4.861836   5.596363   4.307024   7.649509
    41  H    6.631746   5.484902   5.868396   5.162316   7.349376
    42  H    5.741908   3.959622   4.390439   3.503430   6.929796
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499282   0.000000
    18  C    2.524108   1.399403   0.000000
    19  C    2.514179   1.397656   2.404263   0.000000
    20  C    3.801006   2.423444   1.389100   2.776673   0.000000
    21  H    2.730377   2.152885   1.084890   3.389557   2.144704
    22  C    3.796997   2.424742   2.778098   1.391607   2.404404
    23  H    2.707887   2.146740   3.386756   1.084494   3.861131
    24  C    4.304706   2.806032   2.412685   2.411884   1.392919
    25  H    4.666453   3.402425   2.144127   3.861578   1.084928
    26  H    4.659700   3.403360   3.862960   2.146610   3.390372
    27  H    5.389356   3.890734   3.395771   3.396213   2.153367
    28  C    3.164443   4.149960   4.191812   5.456599   5.494363
    29  C    2.842067   3.984923   4.199985   5.260188   5.562912
    30  C    4.073289   5.269693   5.492919   6.495270   6.833014
    31  C    5.190582   6.393184   6.521312   7.657280   7.844801
    32  C    5.391101   6.518196   6.542573   7.811330   7.823546
    33  C    4.508112   5.507395   5.477431   6.797172   6.720003
    34  H    2.761843   3.495737   3.472089   4.769739   4.709724
    35  H    4.398995   5.573381   5.883247   6.701216   7.192509
    36  H    6.138163   7.364507   7.512000   8.602622   8.828666
    37  H    5.086989   5.950467   5.832962   7.198133   6.973347
    38  S    1.807683   2.750522   3.190175   3.899579   4.507343
    39  C    6.830170   7.945436   7.924216   9.230038   9.163173
    40  H    7.512496   8.658037   8.634999   9.954495   9.885191
    41  H    7.242789   8.215572   8.032276   9.528893   9.181733
    42  H    7.079003   8.269793   8.383754   9.480305   9.645336
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862972   0.000000
    23  H    4.285347   2.150297   0.000000
    24  C    3.393136   1.390444   3.394135   0.000000
    25  H    2.463098   3.389699   4.946039   2.152259   0.000000
    26  H    4.947835   1.084929   2.471433   2.150514   4.290179
    27  H    4.287985   2.152082   4.291612   1.084703   2.482411
    28  C    3.477290   6.514115   5.814985   6.534941   5.869928
    29  C    3.570872   6.403076   5.528467   6.535464   6.028607
    30  C    4.823378   7.663284   6.677504   7.814601   7.249509
    31  C    5.748813   8.813696   7.852956   8.901280   8.170705
    32  C    5.721182   8.914732   8.070925   8.925050   8.084206
    33  C    4.687306   7.836751   7.128926   7.808011   6.988174
    34  H    2.850984   5.737813   5.214010   5.717525   5.106312
    35  H    5.305877   7.875974   6.810147   8.095860   7.649463
    36  H    6.738714   9.775004   8.753532   9.880883   9.141107
    37  H    5.057444   8.154070   7.569092   8.059796   7.173410
    38  S    2.911653   5.034852   4.167564   5.288772   5.143907
    39  C    7.071344  10.316649   9.480755  10.291464   9.355761
    40  H    7.757283  11.059288  10.189407  11.033064  10.060863
    41  H    7.123167  10.519590   9.877190  10.368338   9.263313
    42  H    7.614958  10.616233   9.636872  10.694830   9.914815
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482133   0.000000
    28  C    7.504387   7.534706   0.000000
    29  C    7.365917   7.569592   1.394952   0.000000
    30  C    8.601368   8.840320   2.405597   1.392273   0.000000
    31  C    9.773733   9.913210   2.773872   2.411954   1.390918
    32  C    9.896751   9.911455   2.428701   2.812140   2.425912
    33  C    8.824047   8.776184   1.387033   2.408789   2.769741
    34  H    6.728050   6.694808   1.084704   2.154552   3.391638
    35  H    8.764446   9.114931   3.392621   2.152934   1.085025
    36  H   10.720171  10.891077   3.859502   3.389647   2.141072
    37  H    9.131197   8.977747   2.137851   3.387950   3.855770
    38  S    5.949453   6.330406   2.793600   1.781733   2.727264
    39  C   11.297782  11.254520   3.804050   4.316063   3.810750
    40  H   12.045513  12.000638   4.577666   4.832097   4.038515
    41  H   11.527022  11.277312   4.097351   4.830423   4.519447
    42  H   11.551578  11.677829   4.208276   4.791142   4.356897
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393401   0.000000
    33  C    2.391879   1.397936   0.000000
    34  H    3.858540   3.406768   2.144699   0.000000
    35  H    2.146027   3.402392   3.854425   4.294034   0.000000
    36  H    1.085704   2.148471   3.380770   4.944186   2.456557
    37  H    3.379311   2.151115   1.086080   2.456336   4.940411
    38  S    4.033236   4.592502   4.073897   2.955963   2.846013
    39  C    2.529149   1.504484   2.520849   4.664884   4.673145
    40  H    2.652676   2.156570   3.417394   5.525790   4.715578
    41  H    3.336138   2.156780   2.748606   4.808531   5.442891
    42  H    3.146859   2.149636   2.933555   4.988215   5.205783
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283470   0.000000
    38  S    4.867626   4.931152   0.000000
    39  C    2.737611   2.719288   6.096682   0.000000
    40  H    2.418083   3.758530   6.572274   1.092091   0.000000
    41  H    3.633425   2.599659   6.586853   1.093493   1.773184
    42  H    3.332292   2.961623   6.548040   1.095012   1.766914
                   41         42
    41  H    0.000000
    42  H    1.762691   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.795377   -1.603721    2.914639
      2          6           0       -3.117087   -1.178838    2.836816
      3          6           0       -3.670572   -0.856219    1.604203
      4          6           0       -2.926555   -0.941408    0.426819
      5          6           0       -1.595443   -1.334339    0.542078
      6          6           0       -1.025589   -1.682654    1.759635
      7          1           0       -1.357368   -1.872058    3.869782
      8          1           0       -3.719839   -1.109595    3.735941
      9          1           0       -4.702495   -0.533258    1.526746
     10          1           0        0.006528   -2.005874    1.813412
     11         53           0       -0.310485   -1.418383   -1.177145
     12          6           0       -3.601482   -0.653680   -0.919724
     13          8           0       -3.002805   -1.119519   -1.921376
     14          8           0       -4.671499   -0.022350   -0.894135
     15          6           0        1.761267   -1.014768   -0.830821
     16          6           0        2.245987   -0.221723    0.136654
     17          6           0        3.730952   -0.015589    0.121268
     18          6           0        4.281760    1.270377    0.156349
     19          6           0        4.595797   -1.110304    0.037087
     20          6           0        5.656662    1.455269    0.085218
     21          1           0        3.626598    2.132095    0.228397
     22          6           0        5.973615   -0.925532   -0.026518
     23          1           0        4.181450   -2.112489    0.028767
     24          6           0        6.509175    0.357463   -0.005704
     25          1           0        6.064322    2.460584    0.100152
     26          1           0        6.628839   -1.788225   -0.085803
     27          1           0        7.583006    0.502957   -0.053657
     28          6           0        0.242867    2.123050   -0.572746
     29          6           0        0.130572    1.587473    0.710390
     30          6           0       -1.030007    1.814825    1.445096
     31          6           0       -2.066575    2.564456    0.898989
     32          6           0       -1.980903    3.082553   -0.391670
     33          6           0       -0.806523    2.851007   -1.113781
     34          1           0        1.141127    1.954046   -1.156826
     35          1           0       -1.140208    1.388801    2.436882
     36          1           0       -2.967733    2.724757    1.482917
     37          1           0       -0.711210    3.248014   -2.120195
     38         16           0        1.445780    0.671794    1.489064
     39          6           0       -3.121782    3.842841   -1.011211
     40          1           0       -3.846160    4.156491   -0.256516
     41          1           0       -2.765392    4.731607   -1.539233
     42          1           0       -3.648369    3.219468   -1.741391
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2624541           0.1130325           0.1022699
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3364.7858961843 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3364.7488714544 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3364.7435256101 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.09D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.57D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999926    0.012118    0.000217   -0.001180 Ang=   1.40 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38793648.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   3577.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.46D-15 for   1864     64.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   3577.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.45D-15 for   3088   2624.
 Error on total polarization charges =  0.06463
 SCF Done:  E(RwB97XD) =  -8316.25172644     A.U. after   15 cycles
            NFock= 15  Conv=0.36D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.35
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000026508    0.000001375   -0.000000957
      2        6          -0.000000205   -0.000011760   -0.000015346
      3        6          -0.000012866    0.000005972   -0.000003368
      4        6          -0.000007221    0.000027214    0.000033817
      5        6          -0.000012126    0.000075225    0.000022350
      6        6           0.000014130   -0.000015487    0.000025521
      7        1          -0.000001682   -0.000001783   -0.000007345
      8        1          -0.000000562    0.000007686   -0.000006706
      9        1          -0.000011338   -0.000007591   -0.000002587
     10        1           0.000010808   -0.000012395    0.000025803
     11       53          -0.000042949   -0.000065004   -0.000088536
     12        6          -0.000028179   -0.000021668    0.000026463
     13        8          -0.000068103    0.000048839    0.000048299
     14        8           0.000090921   -0.000249969   -0.000161367
     15        6           0.000041294    0.000028114    0.000147117
     16        6          -0.000041763   -0.000024298   -0.000049873
     17        6           0.000019149    0.000013376   -0.000020210
     18        6          -0.000020855   -0.000011888   -0.000005405
     19        6          -0.000016560   -0.000009225    0.000009947
     20        6           0.000010472   -0.000017679    0.000000517
     21        1           0.000004224   -0.000007007    0.000024683
     22        6          -0.000008130    0.000010370   -0.000009655
     23        1           0.000000619   -0.000009509   -0.000002001
     24        6          -0.000004976   -0.000015414    0.000026108
     25        1           0.000002168   -0.000009454    0.000003004
     26        1          -0.000008722   -0.000005201   -0.000003831
     27        1           0.000000117   -0.000007074    0.000004696
     28        6           0.000207501   -0.000122550    0.000179489
     29        6           0.000040663   -0.000006195   -0.000193595
     30        6          -0.000249666    0.000026304    0.000086149
     31        6           0.000029114   -0.000126847    0.000117445
     32        6           0.000220727    0.000317634   -0.000411782
     33        6          -0.000161176   -0.000001083    0.000051839
     34        1           0.000007567   -0.000000764   -0.000004646
     35        1          -0.000019659    0.000002383    0.000014054
     36        1          -0.000015005   -0.000000991    0.000017697
     37        1           0.000004079   -0.000027446    0.000018714
     38       16           0.000052105    0.000140203   -0.000206660
     39        6          -0.000039872   -0.000037774    0.000079036
     40        1          -0.000077330    0.000021348    0.000052175
     41        1           0.000045815   -0.000034139    0.000106912
     42        1           0.000020964    0.000134149    0.000072035
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000411782 RMS     0.000083107

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001413044 RMS     0.000254471
 Search for a local minimum.
 Step number  24 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22   23   24
 DE=  3.75D-05 DEPred=-1.89D-05 R=-1.99D+00
 Trust test=-1.99D+00 RLast= 3.35D-01 DXMaxT set to 5.00D-02
 ITU= -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1
 ITU=  1  0  1  0
     Eigenvalues ---    0.00042   0.00470   0.00685   0.00953   0.01539
     Eigenvalues ---    0.01720   0.01741   0.01759   0.01802   0.01824
     Eigenvalues ---    0.01827   0.01908   0.01930   0.02105   0.02167
     Eigenvalues ---    0.02259   0.02320   0.02398   0.02399   0.02444
     Eigenvalues ---    0.02512   0.02550   0.02628   0.02659   0.02714
     Eigenvalues ---    0.02768   0.02805   0.02879   0.02913   0.02931
     Eigenvalues ---    0.02957   0.03514   0.04807   0.05639   0.05747
     Eigenvalues ---    0.06265   0.08858   0.10538   0.10698   0.11114
     Eigenvalues ---    0.11170   0.11221   0.11389   0.11589   0.11793
     Eigenvalues ---    0.12122   0.12206   0.12233   0.12247   0.12471
     Eigenvalues ---    0.12565   0.12798   0.12976   0.13917   0.14400
     Eigenvalues ---    0.14768   0.16039   0.17134   0.18108   0.18671
     Eigenvalues ---    0.18840   0.18956   0.19242   0.19349   0.19457
     Eigenvalues ---    0.19508   0.19603   0.20070   0.20305   0.21008
     Eigenvalues ---    0.21916   0.23619   0.24877   0.26257   0.26697
     Eigenvalues ---    0.28143   0.28853   0.30445   0.32172   0.32624
     Eigenvalues ---    0.33044   0.33766   0.34161   0.34671   0.35830
     Eigenvalues ---    0.36019   0.36045   0.36106   0.36154   0.36198
     Eigenvalues ---    0.36242   0.36270   0.36297   0.36325   0.36464
     Eigenvalues ---    0.36536   0.37181   0.39832   0.41495   0.42264
     Eigenvalues ---    0.42407   0.42441   0.42828   0.44261   0.45681
     Eigenvalues ---    0.47404   0.47450   0.47784   0.47982   0.48061
     Eigenvalues ---    0.48494   0.51603   0.51711   0.52014   0.55285
     Eigenvalues ---    0.58891   0.75944   0.81013   1.20355   3.59157
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    24   23   22   21   20   19   18   17   16
 RFO step:  Lambda=-5.47757623D-05.
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.31984    0.68016    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.03018320 RMS(Int)=  0.00133660
 Iteration  2 RMS(Cart)=  0.00138841 RMS(Int)=  0.00000225
 Iteration  3 RMS(Cart)=  0.00000297 RMS(Int)=  0.00000035
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000035
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62767   0.00000  -0.00003   0.00001  -0.00002   2.62766
    R2        2.62722  -0.00002   0.00002  -0.00005  -0.00003   2.62719
    R3        2.04942  -0.00000  -0.00001  -0.00000  -0.00002   2.04940
    R4        2.62513  -0.00000   0.00001  -0.00001   0.00001   2.62513
    R5        2.04975  -0.00001  -0.00001  -0.00001  -0.00002   2.04973
    R6        2.63686   0.00000  -0.00001  -0.00002  -0.00003   2.63683
    R7        2.04856   0.00001  -0.00000  -0.00001  -0.00001   2.04855
    R8        2.63177  -0.00002   0.00008  -0.00006   0.00002   2.63179
    R9        2.89782  -0.00004  -0.00001  -0.00005  -0.00006   2.89776
   R10        2.62427   0.00008   0.00003   0.00008   0.00011   2.62438
   R11        4.05913   0.00006   0.00011   0.00001   0.00012   4.05925
   R12        2.04635   0.00001   0.00003   0.00000   0.00003   2.04638
   R13        4.04198   0.00009   0.00137  -0.00026   0.00111   4.04309
   R14        2.37439  -0.00007   0.00000   0.00000   0.00000   2.37439
   R15        2.34826  -0.00022  -0.00008  -0.00013  -0.00021   2.34805
   R16        2.53525  -0.00001   0.00012  -0.00001   0.00010   2.53535
   R17        2.83323  -0.00003  -0.00003   0.00005   0.00002   2.83325
   R18        3.41603  -0.00004   0.00041  -0.00016   0.00024   3.41627
   R19        2.64449  -0.00002   0.00002  -0.00003  -0.00000   2.64449
   R20        2.64119  -0.00002   0.00008  -0.00000   0.00008   2.64127
   R21        2.62502   0.00000   0.00002   0.00001   0.00003   2.62505
   R22        2.05015   0.00000  -0.00004   0.00000  -0.00004   2.05011
   R23        2.62976  -0.00002  -0.00004  -0.00001  -0.00006   2.62970
   R24        2.04940   0.00001  -0.00001   0.00000  -0.00001   2.04939
   R25        2.63224  -0.00001  -0.00005  -0.00002  -0.00006   2.63217
   R26        2.05022  -0.00000   0.00000  -0.00000  -0.00000   2.05022
   R27        2.62756  -0.00001   0.00002   0.00000   0.00002   2.62758
   R28        2.05022  -0.00000  -0.00000  -0.00000  -0.00000   2.05022
   R29        2.04979  -0.00000  -0.00000  -0.00000  -0.00000   2.04979
   R30        2.63608  -0.00012   0.00015  -0.00028  -0.00013   2.63594
   R31        2.62111   0.00014  -0.00013   0.00034   0.00021   2.62132
   R32        2.04979   0.00001   0.00002   0.00001   0.00003   2.04982
   R33        2.63101   0.00021  -0.00017   0.00032   0.00015   2.63116
   R34        3.36699   0.00005   0.00015  -0.00018  -0.00003   3.36696
   R35        2.62845  -0.00003   0.00015  -0.00029  -0.00014   2.62831
   R36        2.05040   0.00001  -0.00002   0.00002  -0.00001   2.05039
   R37        2.63315   0.00020  -0.00012   0.00034   0.00022   2.63337
   R38        2.05168   0.00002   0.00001   0.00001   0.00002   2.05170
   R39        2.64172  -0.00011   0.00021  -0.00025  -0.00004   2.64168
   R40        2.84306   0.00004  -0.00002   0.00007   0.00006   2.84312
   R41        2.05239  -0.00003  -0.00001  -0.00004  -0.00005   2.05235
   R42        2.06375   0.00009   0.00004   0.00006   0.00011   2.06386
   R43        2.06640  -0.00004   0.00052   0.00002   0.00054   2.06694
   R44        2.06927  -0.00011  -0.00054  -0.00012  -0.00066   2.06861
    A1        2.09112  -0.00000   0.00005  -0.00002   0.00003   2.09115
    A2        2.10458   0.00000   0.00000   0.00004   0.00005   2.10462
    A3        2.08749  -0.00000  -0.00005  -0.00003  -0.00008   2.08741
    A4        2.09364   0.00001  -0.00006   0.00000  -0.00006   2.09358
    A5        2.09592   0.00000   0.00007   0.00002   0.00009   2.09600
    A6        2.09357  -0.00001   0.00000  -0.00002  -0.00002   2.09355
    A7        2.12007  -0.00001   0.00001   0.00001   0.00002   2.12009
    A8        2.10815  -0.00000   0.00007   0.00001   0.00008   2.10823
    A9        2.05495   0.00001  -0.00008  -0.00002  -0.00010   2.05485
   A10        2.04545   0.00003   0.00010   0.00000   0.00011   2.04556
   A11        2.08839  -0.00000   0.00005  -0.00005   0.00000   2.08840
   A12        2.14873  -0.00003  -0.00011   0.00003  -0.00008   2.14865
   A13        2.13594  -0.00004  -0.00017  -0.00001  -0.00018   2.13576
   A14        2.11363   0.00011  -0.00027   0.00022  -0.00005   2.11358
   A15        2.03359  -0.00007   0.00044  -0.00020   0.00024   2.03383
   A16        2.07938   0.00001   0.00007   0.00001   0.00008   2.07946
   A17        2.09836  -0.00004  -0.00021  -0.00005  -0.00026   2.09811
   A18        2.10542   0.00003   0.00014   0.00004   0.00017   2.10560
   A19        2.02912  -0.00002  -0.00116  -0.00132  -0.00248   2.02664
   A20        2.00506   0.00004   0.00003   0.00020   0.00023   2.00529
   A21        2.04456   0.00005   0.00017  -0.00006   0.00011   2.04467
   A22        2.23326  -0.00009  -0.00019  -0.00014  -0.00033   2.23293
   A23        2.18739   0.00137  -0.00158   0.00018  -0.00140   2.18599
   A24        2.01720  -0.00034   0.00014   0.00011   0.00025   2.01744
   A25        2.30738   0.00084  -0.00014   0.00061   0.00046   2.30785
   A26        1.95861  -0.00050   0.00000  -0.00071  -0.00071   1.95790
   A27        2.11289   0.00004   0.00047   0.00010   0.00057   2.11346
   A28        2.10111  -0.00006  -0.00033  -0.00011  -0.00044   2.10067
   A29        2.06885   0.00002  -0.00013   0.00003  -0.00010   2.06875
   A30        2.10669  -0.00002   0.00004  -0.00002   0.00002   2.10671
   A31        2.08734   0.00001   0.00006   0.00002   0.00008   2.08741
   A32        2.08910   0.00001  -0.00010   0.00000  -0.00009   2.08900
   A33        2.10762  -0.00000   0.00009  -0.00001   0.00008   2.10770
   A34        2.08042   0.00001  -0.00011  -0.00000  -0.00012   2.08031
   A35        2.09512  -0.00000   0.00002   0.00002   0.00004   2.09516
   A36        2.09927   0.00000   0.00004   0.00000   0.00004   2.09932
   A37        2.08810  -0.00000  -0.00002   0.00000  -0.00002   2.08808
   A38        2.09581  -0.00000  -0.00002  -0.00000  -0.00002   2.09579
   A39        2.09808  -0.00000  -0.00001  -0.00000  -0.00001   2.09807
   A40        2.08848  -0.00001  -0.00001  -0.00001  -0.00002   2.08846
   A41        2.09661   0.00001   0.00002   0.00002   0.00003   2.09664
   A42        2.08572   0.00000  -0.00004   0.00001  -0.00003   2.08569
   A43        2.09794   0.00000   0.00002  -0.00000   0.00002   2.09796
   A44        2.09950  -0.00000   0.00002  -0.00000   0.00001   2.09952
   A45        2.09370   0.00006   0.00002   0.00000   0.00002   2.09372
   A46        2.09688  -0.00003   0.00001   0.00003   0.00004   2.09692
   A47        2.09239  -0.00002  -0.00004  -0.00003  -0.00006   2.09233
   A48        2.08267  -0.00002   0.00011  -0.00002   0.00009   2.08276
   A49        2.14111  -0.00032  -0.00125   0.00044  -0.00081   2.14030
   A50        2.05852   0.00032   0.00109  -0.00045   0.00064   2.05917
   A51        2.09675  -0.00005  -0.00006   0.00001  -0.00005   2.09670
   A52        2.09775   0.00005  -0.00011  -0.00003  -0.00014   2.09761
   A53        2.08841   0.00001   0.00017   0.00002   0.00019   2.08860
   A54        2.11559   0.00005  -0.00004   0.00005   0.00001   2.11561
   A55        2.07942  -0.00002   0.00000   0.00000   0.00001   2.07942
   A56        2.08784  -0.00002   0.00003  -0.00004  -0.00000   2.08783
   A57        2.05842  -0.00004   0.00014  -0.00007   0.00008   2.05850
   A58        2.12082  -0.00022  -0.00031  -0.00072  -0.00103   2.11979
   A59        2.10370   0.00026   0.00025   0.00081   0.00107   2.10477
   A60        2.11884   0.00000  -0.00015   0.00004  -0.00011   2.11874
   A61        2.07934  -0.00001   0.00017  -0.00013   0.00004   2.07938
   A62        2.08500   0.00000  -0.00002   0.00009   0.00007   2.08507
   A63        1.82743   0.00111  -0.00109   0.00117   0.00008   1.82751
   A64        1.94287   0.00005  -0.00022  -0.00007  -0.00029   1.94258
   A65        1.94167  -0.00014  -0.00139  -0.00024  -0.00163   1.94004
   A66        1.93006   0.00015   0.00150   0.00053   0.00203   1.93209
   A67        1.89277  -0.00002  -0.00167  -0.00047  -0.00214   1.89064
   A68        1.88109  -0.00005   0.00159   0.00009   0.00168   1.88276
   A69        1.87281  -0.00000   0.00023   0.00016   0.00039   1.87320
    D1        0.01870   0.00002  -0.00027   0.00005  -0.00023   0.01847
    D2       -3.13484  -0.00002  -0.00001  -0.00003  -0.00005  -3.13489
    D3       -3.12588   0.00004  -0.00016   0.00015  -0.00001  -3.12589
    D4        0.00376  -0.00000   0.00010   0.00007   0.00017   0.00393
    D5       -0.00086   0.00005   0.00015   0.00015   0.00030  -0.00056
    D6        3.13392   0.00002   0.00001   0.00011   0.00012   3.13404
    D7       -3.13950   0.00003   0.00003   0.00005   0.00009  -3.13941
    D8       -0.00471  -0.00000  -0.00010   0.00001  -0.00009  -0.00480
    D9       -0.00537  -0.00005   0.00021  -0.00014   0.00007  -0.00530
   D10        3.13062  -0.00008   0.00018  -0.00030  -0.00013   3.13050
   D11       -3.13503  -0.00001  -0.00005  -0.00006  -0.00011  -3.13514
   D12        0.00096  -0.00004  -0.00008  -0.00022  -0.00031   0.00065
   D13       -0.02501   0.00000  -0.00002   0.00003   0.00000  -0.02501
   D14        3.08001  -0.00016   0.00142  -0.00040   0.00102   3.08102
   D15        3.12202   0.00003   0.00001   0.00019   0.00020   3.12222
   D16       -0.05615  -0.00013   0.00145  -0.00024   0.00121  -0.05494
   D17        0.04375   0.00007  -0.00011   0.00018   0.00007   0.04382
   D18       -3.09108  -0.00009  -0.00129  -0.00022  -0.00151  -3.09259
   D19       -3.05990   0.00024  -0.00161   0.00063  -0.00098  -3.06088
   D20        0.08845   0.00007  -0.00279   0.00023  -0.00256   0.08589
   D21       -2.79387   0.00006  -0.00184  -0.00126  -0.00310  -2.79697
   D22        0.32316  -0.00014  -0.00150  -0.00130  -0.00279   0.32037
   D23        0.30888  -0.00011  -0.00030  -0.00172  -0.00202   0.30686
   D24       -2.85727  -0.00031   0.00004  -0.00175  -0.00171  -2.85899
   D25       -0.03140  -0.00010   0.00005  -0.00027  -0.00022  -0.03162
   D26        3.11703  -0.00006   0.00019  -0.00023  -0.00004   3.11699
   D27        3.10372   0.00006   0.00117   0.00011   0.00129   3.10501
   D28       -0.03103   0.00009   0.00131   0.00016   0.00147  -0.02957
   D29        2.59849   0.00089   0.00770   0.00051   0.00821   2.60669
   D30       -0.53672   0.00073   0.00659   0.00013   0.00672  -0.53001
   D31       -0.50583  -0.00023  -0.00786  -0.00011  -0.00797  -0.51379
   D32       -3.06926  -0.00123  -0.00192  -0.00136  -0.00329  -3.07255
   D33        0.07144  -0.00095  -0.00245  -0.00005  -0.00249   0.06895
   D34        2.24232   0.00015   0.00351   0.00079   0.00429   2.24662
   D35       -0.87087   0.00011   0.00311   0.00010   0.00321  -0.86766
   D36       -0.89855  -0.00007   0.00393  -0.00027   0.00366  -0.89490
   D37        2.27143  -0.00011   0.00353  -0.00096   0.00257   2.27401
   D38       -0.89430  -0.00141   0.00103   0.00226   0.00329  -0.89101
   D39        2.24642  -0.00115   0.00053   0.00354   0.00407   2.25049
   D40       -3.09415  -0.00004  -0.00036  -0.00076  -0.00111  -3.09526
   D41        0.03511  -0.00002  -0.00007  -0.00056  -0.00062   0.03448
   D42        0.01956  -0.00000   0.00003  -0.00008  -0.00005   0.01951
   D43       -3.13437   0.00002   0.00032   0.00012   0.00044  -3.13393
   D44        3.10075   0.00004   0.00022   0.00068   0.00090   3.10165
   D45       -0.04838   0.00003   0.00016   0.00066   0.00082  -0.04756
   D46       -0.01315  -0.00000  -0.00018   0.00000  -0.00017  -0.01332
   D47        3.12090  -0.00001  -0.00024  -0.00001  -0.00025   3.12065
   D48       -0.01391   0.00000   0.00008   0.00004   0.00012  -0.01379
   D49        3.12696   0.00001   0.00014   0.00011   0.00026   3.12722
   D50        3.14003  -0.00002  -0.00021  -0.00016  -0.00037   3.13966
   D51       -0.00228  -0.00001  -0.00015  -0.00009  -0.00024  -0.00252
   D52        0.00105   0.00001   0.00021   0.00012   0.00033   0.00138
   D53        3.13555  -0.00000   0.00014  -0.00002   0.00012   3.13567
   D54       -3.13294   0.00002   0.00028   0.00013   0.00041  -3.13253
   D55        0.00156   0.00001   0.00020  -0.00000   0.00020   0.00176
   D56        0.00145   0.00000  -0.00005   0.00009   0.00004   0.00149
   D57       -3.13355   0.00000   0.00002   0.00006   0.00008  -3.13347
   D58       -3.13942  -0.00000  -0.00011   0.00001  -0.00010  -3.13952
   D59        0.00877  -0.00000  -0.00004  -0.00001  -0.00006   0.00871
   D60        0.00493  -0.00001  -0.00009  -0.00017  -0.00026   0.00467
   D61        3.13993  -0.00001  -0.00016  -0.00014  -0.00030   3.13962
   D62       -3.12953   0.00000  -0.00002  -0.00003  -0.00005  -3.12958
   D63        0.00546   0.00000  -0.00009  -0.00000  -0.00009   0.00537
   D64       -0.02220   0.00010   0.00026   0.00095   0.00121  -0.02099
   D65       -3.11769   0.00051   0.00145   0.00172   0.00317  -3.11453
   D66       -3.14147  -0.00008   0.00091   0.00042   0.00133  -3.14014
   D67        0.04622   0.00033   0.00210   0.00118   0.00328   0.04951
   D68        0.01703   0.00001   0.00083  -0.00010   0.00073   0.01776
   D69       -3.12411  -0.00012   0.00058  -0.00045   0.00013  -3.12398
   D70        3.13636   0.00019   0.00018   0.00043   0.00062   3.13698
   D71       -0.00478   0.00006  -0.00007   0.00008   0.00001  -0.00477
   D72        0.00451  -0.00009  -0.00047  -0.00080  -0.00127   0.00324
   D73        3.12081   0.00008  -0.00088  -0.00029  -0.00118   3.11964
   D74        3.10217  -0.00049  -0.00167  -0.00150  -0.00317   3.09900
   D75       -0.06470  -0.00032  -0.00208  -0.00100  -0.00308  -0.06778
   D76       -0.60192  -0.00035  -0.01583   0.00139  -0.01444  -0.61637
   D77        2.58516   0.00006  -0.01462   0.00213  -0.01250   2.57267
   D78        0.01902  -0.00004  -0.00040  -0.00022  -0.00062   0.01840
   D79        3.13270   0.00012  -0.00053   0.00049  -0.00004   3.13267
   D80       -3.09743  -0.00021   0.00001  -0.00072  -0.00071  -3.09813
   D81        0.01626  -0.00005  -0.00012  -0.00001  -0.00012   0.01614
   D82       -0.02402   0.00015   0.00144   0.00106   0.00249  -0.02153
   D83        3.09416   0.00024   0.00652   0.00216   0.00868   3.10284
   D84       -3.13757  -0.00001   0.00157   0.00034   0.00191  -3.13567
   D85       -0.01939   0.00008   0.00666   0.00144   0.00810  -0.01130
   D86        0.00600  -0.00013  -0.00166  -0.00090  -0.00255   0.00344
   D87       -3.13605  -0.00000  -0.00140  -0.00055  -0.00195  -3.13799
   D88       -3.11242  -0.00022  -0.00669  -0.00197  -0.00866  -3.12108
   D89        0.02872  -0.00009  -0.00644  -0.00161  -0.00805   0.02067
   D90        0.27598  -0.00004  -0.09283  -0.00749  -0.10032   0.17566
   D91        2.38921  -0.00012  -0.09606  -0.00830  -0.10436   2.28485
   D92       -1.81458  -0.00011  -0.09569  -0.00791  -0.10360  -1.91818
   D93       -2.88963   0.00005  -0.08762  -0.00637  -0.09399  -2.98361
   D94       -0.77639  -0.00003  -0.09084  -0.00719  -0.09803  -0.87442
   D95        1.30299  -0.00002  -0.09047  -0.00679  -0.09726   1.20573
         Item               Value     Threshold  Converged?
 Maximum Force            0.001413     0.000450     NO 
 RMS     Force            0.000254     0.000300     YES
 Maximum Displacement     0.204249     0.001800     NO 
 RMS     Displacement     0.030202     0.001200     NO 
 Predicted change in Energy=-2.888559D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.330494   -3.014081    2.167187
      2          6           0       -2.685787   -2.742673    2.318832
      3          6           0       -3.371740   -2.058347    1.323374
      4          6           0       -2.729939   -1.624270    0.162911
      5          6           0       -1.364786   -1.878745    0.057242
      6          6           0       -0.661741   -2.579606    1.028417
      7          1           0       -0.788222   -3.560263    2.931230
      8          1           0       -3.210598   -3.074099    3.208348
      9          1           0       -4.430619   -1.848502    1.422843
     10          1           0        0.395240   -2.781329    0.906912
     11         53           0       -0.234898   -1.187334   -1.633758
     12          6           0       -3.543201   -0.943282   -0.944456
     13          8           0       -2.996112   -0.938240   -2.075560
     14          8           0       -4.658250   -0.491980   -0.633186
     15          6           0        1.820527   -0.720891   -1.266091
     16          6           0        2.318732   -0.284369   -0.099357
     17          6           0        3.776860    0.064440   -0.107793
     18          6           0        4.227546    1.298382    0.374490
     19          6           0        4.714285   -0.830487   -0.631145
     20          6           0        5.573760    1.635316    0.312590
     21          1           0        3.515790    2.003263    0.791012
     22          6           0        6.063931   -0.496010   -0.686485
     23          1           0        4.379429   -1.797614   -0.989827
     24          6           0        6.498526    0.738769   -0.217639
     25          1           0        5.902272    2.602089    0.679332
     26          1           0        6.776970   -1.206511   -1.091245
     27          1           0        7.550472    1.000157   -0.258449
     28          6           0        0.086333    1.944051    0.205615
     29          6           0        0.118969    0.963750    1.197401
     30          6           0       -0.996472    0.777902    2.009740
     31          6           0       -2.131026    1.561583    1.827864
     32          6           0       -2.188475    2.527388    0.824963
     33          6           0       -1.058906    2.704581    0.020695
     34          1           0        0.947418    2.099142   -0.435551
     35          1           0       -0.993659    0.005736    2.771989
     36          1           0       -2.994742    1.397346    2.464881
     37          1           0       -1.075453    3.452887   -0.766249
     38         16           0        1.564502   -0.025631    1.523103
     39          6           0       -3.430350    3.344008    0.591637
     40          1           0       -4.156282    3.200526    1.394894
     41          1           0       -3.195298    4.410270    0.526940
     42          1           0       -3.910157    3.058233   -0.349854
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390496   0.000000
     3  C    2.406685   1.389162   0.000000
     4  C    2.811964   2.429150   1.395351   0.000000
     5  C    2.396254   2.757935   2.379751   1.392683   0.000000
     6  C    1.390251   2.405935   2.775393   2.437049   1.388762
     7  H    1.084498   2.155050   3.393452   3.896398   3.379310
     8  H    2.149978   1.084670   2.147288   3.407011   3.842572
     9  H    3.394612   2.155638   1.084045   2.128384   3.356354
    10  H    2.149564   3.389357   3.858275   3.414538   2.152740
    11  I    4.357123   4.903968   4.398076   3.105505   2.148063
    12  C    4.343570   3.823874   2.532947   1.533428   2.573710
    13  O    5.008423   4.760563   3.598401   2.356319   2.845104
    14  O    5.027627   4.203645   2.817221   2.373654   3.639603
    15  C    5.193751   6.102961   5.954305   4.854367   3.638413
    16  C    5.089735   6.077508   6.128021   5.230028   4.016822
    17  C    6.382625   7.452127   7.593217   6.727812   5.499066
    18  C    7.259678   8.240435   8.361648   7.549388   6.439640
    19  C    7.009857   8.192672   8.409018   7.528418   6.207078
    20  C    8.527905   9.560958   9.730715   8.921812   7.781854
    21  H    7.110139   7.957243   8.013624   7.250010   6.279206
    22  C    8.316349   9.520347   9.773041   8.906548   7.592820
    23  H    6.636999   7.858603   8.093176   7.204302   5.839430
    24  C    9.003602  10.144246  10.374041   9.533799   8.292081
    25  H    9.277283  10.247399  10.399123   9.625168   8.560081
    26  H    8.922761  10.175077  10.466725   9.598372   8.249794
    27  H   10.043375  11.199650  11.452132  10.618475   9.373876
    28  C    5.517087   5.840866   5.406186   4.546001   4.091642
    29  C    4.343337   4.781405   4.618873   3.985510   3.403127
    30  C    3.809921   3.917112   3.762619   3.490861   3.317481
    31  C    4.657542   4.367542   3.859763   3.644231   3.944374
    32  C    5.765898   5.500228   4.762090   4.238840   4.547733
    33  C    6.114269   6.131945   5.452674   4.642362   4.593667
    34  H    6.173182   6.650562   6.247692   5.267343   4.627387
    35  H    3.098151   3.259202   3.466150   3.532545   3.325486
    36  H    4.724302   4.154099   3.658822   3.807801   4.380212
    37  H    7.105756   7.106044   6.325595   5.420164   5.402606
    38  S    4.210307   5.106903   5.342126   4.779957   3.763444
    39  C    6.878739   6.370656   5.452000   5.035689   5.641745
    40  H    6.870434   6.191739   5.317553   5.179855   5.948173
    41  H    7.828723   7.391554   6.519850   6.063394   6.566819
    42  H    7.061385   6.501651   5.410081   4.856097   5.569416
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144384   0.000000
     8  H    3.390176   2.486173   0.000000
     9  H    3.859342   4.297954   2.485672   0.000000
    10  H    1.082897   2.470867   4.287702   4.942193   0.000000
    11  I    3.034434   5.174560   5.988377   5.232975   3.064784
    12  C    3.856500   5.427655   4.679400   2.685337   4.724119
    13  O    4.216402   6.067761   5.703295   3.889114   4.877847
    14  O    4.805329   6.090692   4.849785   2.473706   5.757672
    15  C    3.857621   5.699570   7.132349   6.897731   3.316442
    16  C    3.927239   5.437748   7.021182   7.093472   3.308657
    17  C    5.289909   6.573744   8.346963   8.565331   4.534687
    18  C    6.274675   7.436483   9.081593   9.271771   5.622641
    19  C    5.891962   7.100688   9.087313   9.427856   4.982524
    20  C    7.560387   8.621261  10.379256  10.651631   6.832060
    21  H    6.205709   7.352407   8.767407   8.853289   5.713457
    22  C    7.246857   8.332437  10.384274  10.789535   6.316301
    23  H    5.486184   6.722071   8.767131   9.134577   4.520959
    24  C    7.989599   9.027389  10.979182  11.350390   7.134830
    25  H    8.370071   9.370610  11.029933  11.275158   7.704569
    26  H    7.855748   8.885527  11.032946  11.504035   6.870164
    27  H    9.050479  10.025233  12.017440  12.429325   8.176494
    28  C    4.658336   6.204136   6.713270   6.022288   4.787115
    29  C    3.632277   4.929082   5.606616   5.353348   3.766475
    30  C    3.513957   4.439841   4.601839   4.363004   3.977590
    31  C    4.466246   5.408682   4.955881   4.132898   5.107941
    32  C    5.334201   6.592159   6.172675   4.953088   5.904641
    33  C    5.394059   6.913230   6.941473   5.836525   5.744139
    34  H    5.159775   6.810031   7.571625   6.925373   5.091769
    35  H    3.135954   3.575459   3.819765   4.131717   3.629777
    36  H    4.829334   5.446476   4.537968   3.699069   5.601837
    37  H    6.307373   7.933355   7.934595   6.644846   6.620261
    38  S    3.423983   4.473450   5.910566   6.266928   3.056262
    39  C    6.553256   7.753934   6.934519   5.352905   7.228713
    40  H    6.764322   7.707946   6.599534   5.056553   7.532402
    41  H    7.451762   8.666258   7.950218   6.442118   8.047077
    42  H    6.651095   8.019755   7.124302   5.243032   7.363179
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.388152   0.000000
    13  O    2.807408   1.256475   0.000000
    14  O    4.588105   1.242536   2.245505   0.000000
    15  C    2.139513   5.377963   4.889017   6.513641   0.000000
    16  C    3.112998   5.959079   5.707933   7.000454   1.341652
    17  C    4.470985   7.436317   7.123948   8.469754   2.405336
    18  C    5.488647   8.194461   7.948991   9.120207   3.544392
    19  C    5.062309   8.264197   7.845263   9.378646   2.964625
    20  C    6.745082   9.557632   9.261164  10.493518   4.704329
    21  H    5.488814   7.843682   7.698996   8.664267   3.811379
    22  C    6.407066   9.620998   9.176572  10.722314   4.288706
    23  H    4.698840   7.968690   7.504395   9.138463   2.789917
    24  C    7.145226  10.207539   9.818980  11.232144   5.011341
    25  H    7.574626  10.218772   9.965169  11.082445   5.611373
    26  H    7.032849  10.324571   9.826188  11.466674   4.983245
    27  H    8.202961  11.283490  10.876107  12.305275   6.067094
    28  C    3.645826   4.778376   4.797168   5.398972   3.503608
    29  C    3.573212   4.651431   4.902404   5.319024   3.435420
    30  C    4.209183   4.263282   4.861417   4.691085   4.573066
    31  C    4.809851   3.994289   4.715316   4.081758   5.513348
    32  C    4.864250   4.124522   4.590849   4.164442   5.567398
    33  C    4.308503   4.517759   4.627872   4.858070   4.656266
    34  H    3.692491   5.448026   5.240872   6.178712   3.066709
    35  H    4.627066   4.605732   5.329132   5.027143   4.975311
    36  H    5.576392   4.171681   5.105935   3.991846   6.449333
    37  H    4.794867   5.044585   4.968422   5.330677   5.104602
    38  S    3.814861   5.746265   5.880683   6.602250   2.885921
    39  C    5.974642   4.555565   5.063610   4.209838   6.895380
    40  H    6.618406   4.797871   5.524439   4.242603   7.627621
    41  H    6.690721   5.562963   5.951407   5.245777   7.396099
    42  H    5.760276   4.062060   4.448071   3.639222   6.925461
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499292   0.000000
    18  C    2.524520   1.399402   0.000000
    19  C    2.513904   1.397697   2.404225   0.000000
    20  C    3.801328   2.423473   1.389118   2.776602   0.000000
    21  H    2.731111   2.152915   1.084871   3.389552   2.144647
    22  C    3.796844   2.424806   2.778096   1.391576   2.404364
    23  H    2.707272   2.146700   3.386683   1.084489   3.861053
    24  C    4.304820   2.806109   2.412702   2.411860   1.392886
    25  H    4.666878   3.402440   2.144128   3.861508   1.084928
    26  H    4.659407   3.403403   3.862956   2.146569   3.390347
    27  H    5.389473   3.890811   3.395789   3.396192   2.153346
    28  C    3.168986   4.153451   4.194647   5.460419   5.497147
    29  C    2.842242   3.986535   4.203519   5.261159   5.566744
    30  C    4.070293   5.270453   5.498665   6.494146   6.839841
    31  C    5.188647   6.394632   6.527864   7.656827   7.852720
    32  C    5.392148   6.520841   6.548184   7.813044   7.830109
    33  C    4.511837   5.511033   5.481710   6.800833   6.724641
    34  H    2.770317   3.500454   3.472266   4.776010   4.709341
    35  H    4.393259   5.572651   5.888966   6.697851   7.199664
    36  H    6.134859   7.365452   7.519374   8.601030   8.837885
    37  H    5.092379   5.954837   5.836521   7.203236   6.977069
    38  S    1.807812   2.749993   3.188123   3.899963   4.505356
    39  C    6.833340   7.949128   7.929383   9.233454   9.169051
    40  H    7.503538   8.661862   8.657249   9.951927   9.914383
    41  H    7.268866   8.240153   8.050200   9.558672   9.200147
    42  H    7.073528   8.252977   8.357270   9.464791   9.612919
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862950   0.000000
    23  H    4.285316   2.150288   0.000000
    24  C    3.393086   1.390456   3.394126   0.000000
    25  H    2.462998   3.389661   4.945961   2.152216   0.000000
    26  H    4.947811   1.084927   2.471415   2.150543   4.290160
    27  H    4.287918   2.152100   4.291615   1.084703   2.482374
    28  C    3.479565   6.517778   5.818919   6.538201   5.872186
    29  C    3.575491   6.404881   5.528166   6.538479   6.033170
    30  C    4.831907   7.664318   6.673155   7.819063   7.258809
    31  C    5.758183   8.815495   7.849179   8.906754   8.181421
    32  C    5.728394   8.917826   8.070717   8.930294   8.092402
    33  C    4.691810   7.840835   7.132069   7.812554   6.993018
    34  H    2.847839   5.742516   5.222129   5.719519   5.103577
    35  H    5.315028   7.875428   6.802456   8.099879   7.659904
    36  H    6.749519   9.776270   8.747638   9.886949   9.154040
    37  H    5.060236   8.159103   7.574529   8.064277   7.176504
    38  S    2.908590   5.034719   4.168760   5.287635   5.141314
    39  C    7.077161  10.320887   9.483140  10.296833   9.362476
    40  H    7.788376  11.065680  10.174805  11.053752  10.101716
    41  H    7.134573  10.548806   9.910344  10.392524   9.276774
    42  H    7.586780  10.593791   9.628398  10.664805   9.876794
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482185   0.000000
    28  C    7.508163   7.537882   0.000000
    29  C    7.367287   7.572850   1.394882   0.000000
    30  C    8.601186   8.845583   2.405668   1.392351   0.000000
    31  C    9.774248   9.919642   2.773924   2.411921   1.390844
    32  C    9.899144   9.917323   2.428708   2.812111   2.425957
    33  C    8.828024   8.780909   1.387145   2.408842   2.769890
    34  H    6.733569   6.696227   1.084719   2.154524   3.391730
    35  H    8.762237   9.120011   3.392599   2.152919   1.085022
    36  H   10.719723  10.898432   3.859559   3.389647   2.141015
    37  H    9.136529   8.982223   2.137954   3.387974   3.855891
    38  S    5.949716   6.329139   2.792921   1.781719   2.727832
    39  C   11.301712  11.260316   3.804727   4.316276   3.810469
    40  H   12.047359  12.025941   4.581800   4.829072   4.028839
    41  H   11.559104  11.301207   4.117595   4.828290   4.497514
    42  H   11.530498  11.644314   4.185914   4.797365   4.388297
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393517   0.000000
    33  C    2.392017   1.397916   0.000000
    34  H    3.858605   3.406774   2.144773   0.000000
    35  H    2.146075   3.402533   3.854562   4.294001   0.000000
    36  H    1.085712   2.148579   3.380883   4.944254   2.456670
    37  H    3.379450   2.151121   1.086055   2.456419   4.940513
    38  S    4.033491   4.592400   4.073519   2.954958   2.846908
    39  C    2.528545   1.504514   2.521624   4.665796   4.672843
    40  H    2.641072   2.156433   3.424635   5.532751   4.701624
    41  H    3.307582   2.155866   2.780258   4.840434   5.411783
    42  H    3.185549   2.150856   2.896897   4.952094   5.250677
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283587   0.000000
    38  S    4.868112   4.930576   0.000000
    39  C    2.736474   2.720523   6.096773   0.000000
    40  H    2.396979   3.771701   6.569010   1.092147   0.000000
    41  H    3.587973   2.661327   6.582193   1.093778   1.772093
    42  H    3.394004   2.892176   6.556682   1.094664   1.767758
                   41         42
    41  H    0.000000
    42  H    1.762894   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.780167   -1.651447    2.898505
      2          6           0       -3.104482   -1.232665    2.833006
      3          6           0       -3.665052   -0.893989    1.607922
      4          6           0       -2.925759   -0.956888    0.426188
      5          6           0       -1.592048   -1.344335    0.529470
      6          6           0       -1.015105   -1.708470    1.739098
      7          1           0       -1.336472   -1.932185    3.847428
      8          1           0       -3.703657   -1.180522    3.735657
      9          1           0       -4.699052   -0.575628    1.539784
     10          1           0        0.018933   -2.026973    1.783676
     11         53           0       -0.315154   -1.397299   -1.197062
     12          6           0       -3.607760   -0.650685   -0.912661
     13          8           0       -3.009696   -1.094544   -1.924608
     14          8           0       -4.681939   -0.027459   -0.872360
     15          6           0        1.758307   -1.002204   -0.847524
     16          6           0        2.243757   -0.221207    0.129416
     17          6           0        3.729490   -0.020257    0.119874
     18          6           0        4.285587    1.262723    0.175059
     19          6           0        4.590109   -1.117245    0.022342
     20          6           0        5.661469    1.442820    0.110545
     21          1           0        3.633938    2.126090    0.258095
     22          6           0        5.968824   -0.937379   -0.034908
     23          1           0        4.171584   -2.117440   -0.001368
     24          6           0        6.509672    0.342921    0.006118
     25          1           0        6.073270    2.446083    0.141376
     26          1           0        6.620584   -1.801889   -0.104896
     27          1           0        7.584237    0.484582   -0.036576
     28          6           0        0.249733    2.146027   -0.550690
     29          6           0        0.130075    1.584661    0.720627
     30          6           0       -1.036455    1.793633    1.451503
     31          6           0       -2.070929    2.551962    0.913686
     32          6           0       -1.976928    3.097929   -0.364975
     33          6           0       -0.797676    2.882610   -1.084124
     34          1           0        1.152170    1.990507   -1.132097
     35          1           0       -1.152535    1.346588    2.433312
     36          1           0       -2.976757    2.697709    1.494207
     37          1           0       -0.696598    3.299782   -2.081754
     38         16           0        1.444566    0.660455    1.490353
     39          6           0       -3.112009    3.877446   -0.971196
     40          1           0       -3.886748    4.090379   -0.231450
     41          1           0       -2.761747    4.827204   -1.385476
     42          1           0       -3.573900    3.315522   -1.789235
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2617163           0.1130252           0.1022098
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.7313112885 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.6943711521 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.6890019309 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.09D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.55D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999979   -0.006411   -0.000371    0.000260 Ang=  -0.74 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38470683.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   3574.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.51D-15 for   1337    186.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.11D-15 for   3573.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.20D-15 for   2142   1920.
 Error on total polarization charges =  0.06473
 SCF Done:  E(RwB97XD) =  -8316.25176233     A.U. after   15 cycles
            NFock= 15  Conv=0.25D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000006665    0.000002282   -0.000004538
      2        6          -0.000011710    0.000005392   -0.000006907
      3        6          -0.000007697   -0.000011362    0.000001535
      4        6           0.000033525    0.000073286   -0.000004164
      5        6           0.000002156   -0.000054062   -0.000005822
      6        6           0.000010898    0.000023062    0.000013843
      7        1          -0.000002857   -0.000000934   -0.000001111
      8        1          -0.000002713   -0.000001819   -0.000004856
      9        1          -0.000007437    0.000001348    0.000002269
     10        1          -0.000006448   -0.000005171    0.000005521
     11       53          -0.000002927    0.000002237   -0.000057007
     12        6           0.000004087   -0.000043362   -0.000012263
     13        8          -0.000005865    0.000010974    0.000002659
     14        8           0.000046680    0.000110228    0.000000480
     15        6           0.000004104    0.000022071    0.000052281
     16        6          -0.000012831   -0.000005267    0.000009040
     17        6           0.000005640   -0.000012815    0.000011036
     18        6          -0.000010361    0.000005359   -0.000001521
     19        6          -0.000003597   -0.000004274   -0.000005077
     20        6           0.000003629   -0.000007828   -0.000001127
     21        1           0.000001785   -0.000008204    0.000004468
     22        6          -0.000006143   -0.000004649   -0.000001331
     23        1           0.000006452   -0.000006270   -0.000001135
     24        6          -0.000002444   -0.000005236    0.000003063
     25        1           0.000000625   -0.000006199    0.000003583
     26        1          -0.000002509   -0.000003791    0.000001088
     27        1           0.000000405   -0.000006174    0.000003376
     28        6          -0.000038639    0.000110030   -0.000019697
     29        6          -0.000090760   -0.000077179    0.000140326
     30        6           0.000085787   -0.000057987   -0.000007440
     31        6          -0.000011039    0.000068471   -0.000031218
     32        6          -0.000107492   -0.000083893    0.000139377
     33        6           0.000070657   -0.000009098   -0.000022032
     34        1           0.000008790   -0.000006821   -0.000011182
     35        1          -0.000006288   -0.000003286    0.000004358
     36        1           0.000004678    0.000001505   -0.000010192
     37        1           0.000003800    0.000009977   -0.000011799
     38       16           0.000024234    0.000023912   -0.000123070
     39        6           0.000011189    0.000026318    0.000006555
     40        1           0.000014490   -0.000042777   -0.000029172
     41        1           0.000022995    0.000004184   -0.000003894
     42        1          -0.000020184   -0.000032179   -0.000028305
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000140326 RMS     0.000036392

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000561537 RMS     0.000106328
 Search for a local minimum.
 Step number  25 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25
 DE= -3.59D-05 DEPred=-2.89D-05 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 2.46D-01 DXNew= 8.4090D-02 7.3882D-01
 Trust test= 1.24D+00 RLast= 2.46D-01 DXMaxT set to 8.41D-02
 ITU=  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0
 ITU= -1  1  0  1  0
     Eigenvalues ---    0.00047   0.00484   0.00714   0.00916   0.01462
     Eigenvalues ---    0.01712   0.01741   0.01755   0.01782   0.01803
     Eigenvalues ---    0.01825   0.01884   0.01960   0.02073   0.02116
     Eigenvalues ---    0.02236   0.02320   0.02373   0.02406   0.02433
     Eigenvalues ---    0.02509   0.02550   0.02641   0.02711   0.02767
     Eigenvalues ---    0.02777   0.02815   0.02884   0.02916   0.02955
     Eigenvalues ---    0.02965   0.03627   0.04802   0.05667   0.05879
     Eigenvalues ---    0.06610   0.08766   0.10544   0.10697   0.11122
     Eigenvalues ---    0.11170   0.11228   0.11392   0.11590   0.11782
     Eigenvalues ---    0.12131   0.12216   0.12234   0.12249   0.12471
     Eigenvalues ---    0.12573   0.12770   0.13036   0.13854   0.14629
     Eigenvalues ---    0.14804   0.15900   0.16910   0.17305   0.18684
     Eigenvalues ---    0.18805   0.18953   0.19189   0.19261   0.19402
     Eigenvalues ---    0.19484   0.19582   0.20104   0.20249   0.21413
     Eigenvalues ---    0.21961   0.23839   0.24724   0.26240   0.26419
     Eigenvalues ---    0.28164   0.28898   0.30928   0.32143   0.32608
     Eigenvalues ---    0.33125   0.33723   0.34096   0.34660   0.35807
     Eigenvalues ---    0.36009   0.36038   0.36108   0.36156   0.36203
     Eigenvalues ---    0.36244   0.36270   0.36290   0.36324   0.36470
     Eigenvalues ---    0.36542   0.37161   0.39731   0.41186   0.42141
     Eigenvalues ---    0.42301   0.42535   0.42811   0.43422   0.47350
     Eigenvalues ---    0.47432   0.47695   0.47788   0.47997   0.48097
     Eigenvalues ---    0.49029   0.51631   0.51722   0.52601   0.55457
     Eigenvalues ---    0.58698   0.75355   0.81214   1.29193   3.80570
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    25   24   23   22   21   20   19   18   17   16
 RFO step:  Lambda=-3.63640240D-06.
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did    43 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.19920    0.00000    0.04894    0.00000    0.00000
                  En-DIIS coefs:    0.40691    0.34494    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.02193416 RMS(Int)=  0.00044720
 Iteration  2 RMS(Cart)=  0.00047654 RMS(Int)=  0.00000063
 Iteration  3 RMS(Cart)=  0.00000033 RMS(Int)=  0.00000058
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62766   0.00003   0.00001   0.00000   0.00001   2.62766
    R2        2.62719   0.00002   0.00010   0.00000   0.00010   2.62729
    R3        2.04940   0.00000   0.00001   0.00000   0.00001   2.04941
    R4        2.62513   0.00000  -0.00001   0.00000  -0.00001   2.62513
    R5        2.04973   0.00000   0.00001   0.00000   0.00001   2.04974
    R6        2.63683   0.00001   0.00010   0.00000   0.00010   2.63693
    R7        2.04855   0.00001   0.00004   0.00000   0.00004   2.04859
    R8        2.63179  -0.00006   0.00013   0.00000   0.00013   2.63192
    R9        2.89776   0.00000   0.00013   0.00000   0.00013   2.89789
   R10        2.62438   0.00000  -0.00009   0.00000  -0.00009   2.62429
   R11        4.05925  -0.00003   0.00101   0.00000   0.00101   4.06026
   R12        2.04638  -0.00000  -0.00009   0.00000  -0.00009   2.04629
   R13        4.04309  -0.00008   0.00113   0.00000   0.00113   4.04422
   R14        2.37439  -0.00001  -0.00010   0.00000  -0.00010   2.37429
   R15        2.34805  -0.00000   0.00021   0.00000   0.00021   2.34826
   R16        2.53535  -0.00010  -0.00039   0.00000  -0.00039   2.53496
   R17        2.83325  -0.00002  -0.00027   0.00000  -0.00027   2.83298
   R18        3.41627  -0.00003  -0.00053   0.00000  -0.00053   3.41574
   R19        2.64449  -0.00001  -0.00003   0.00000  -0.00003   2.64445
   R20        2.64127   0.00000   0.00004   0.00000   0.00004   2.64131
   R21        2.62505   0.00000   0.00001   0.00000   0.00001   2.62506
   R22        2.05011  -0.00000  -0.00003   0.00000  -0.00003   2.05008
   R23        2.62970  -0.00001  -0.00006   0.00000  -0.00006   2.62964
   R24        2.04939   0.00000   0.00001   0.00000   0.00001   2.04939
   R25        2.63217   0.00000  -0.00004   0.00000  -0.00004   2.63213
   R26        2.05022  -0.00000   0.00000   0.00000   0.00000   2.05022
   R27        2.62758  -0.00000   0.00006   0.00000   0.00006   2.62764
   R28        2.05022  -0.00000  -0.00001   0.00000  -0.00001   2.05021
   R29        2.04979  -0.00000  -0.00001   0.00000  -0.00001   2.04978
   R30        2.63594   0.00006   0.00110   0.00000   0.00110   2.63704
   R31        2.62132  -0.00003  -0.00124   0.00000  -0.00124   2.62009
   R32        2.04982   0.00001  -0.00001   0.00000  -0.00001   2.04981
   R33        2.63116  -0.00004  -0.00122   0.00000  -0.00122   2.62994
   R34        3.36696  -0.00001   0.00020   0.00000   0.00020   3.36716
   R35        2.62831   0.00001   0.00109   0.00000   0.00109   2.62940
   R36        2.05039   0.00000  -0.00006   0.00000  -0.00006   2.05033
   R37        2.63337  -0.00008  -0.00114   0.00000  -0.00114   2.63222
   R38        2.05170  -0.00001  -0.00010   0.00000  -0.00010   2.05159
   R39        2.64168   0.00008   0.00112   0.00000   0.00112   2.64280
   R40        2.84312  -0.00003  -0.00015   0.00000  -0.00015   2.84297
   R41        2.05235   0.00002   0.00016   0.00000   0.00016   2.05250
   R42        2.06386  -0.00003  -0.00023   0.00000  -0.00023   2.06363
   R43        2.06694   0.00001   0.00032   0.00000   0.00032   2.06726
   R44        2.06861   0.00005   0.00004   0.00000   0.00004   2.06865
    A1        2.09115   0.00001   0.00009   0.00000   0.00009   2.09123
    A2        2.10462  -0.00001  -0.00007   0.00000  -0.00007   2.10455
    A3        2.08741  -0.00000  -0.00002   0.00000  -0.00002   2.08740
    A4        2.09358   0.00001  -0.00007   0.00000  -0.00007   2.09351
    A5        2.09600  -0.00000   0.00001   0.00000   0.00001   2.09601
    A6        2.09355  -0.00000   0.00005   0.00000   0.00005   2.09360
    A7        2.12009  -0.00003  -0.00003   0.00000  -0.00003   2.12007
    A8        2.10823   0.00001  -0.00013   0.00000  -0.00013   2.10810
    A9        2.05485   0.00002   0.00016   0.00000   0.00016   2.05501
   A10        2.04556   0.00002   0.00010   0.00000   0.00010   2.04565
   A11        2.08840   0.00009  -0.00024   0.00000  -0.00024   2.08816
   A12        2.14865  -0.00011   0.00014   0.00000   0.00015   2.14879
   A13        2.13576   0.00004  -0.00010   0.00000  -0.00010   2.13566
   A14        2.11358  -0.00025  -0.00103   0.00000  -0.00103   2.11255
   A15        2.03383   0.00020   0.00111   0.00000   0.00111   2.03495
   A16        2.07946  -0.00004   0.00003   0.00000   0.00003   2.07949
   A17        2.09811   0.00001  -0.00022   0.00000  -0.00022   2.09788
   A18        2.10560   0.00003   0.00019   0.00000   0.00019   2.10578
   A19        2.02664  -0.00013   0.00468   0.00000   0.00468   2.03133
   A20        2.00529  -0.00001  -0.00012   0.00000  -0.00012   2.00517
   A21        2.04467   0.00003  -0.00013   0.00000  -0.00013   2.04453
   A22        2.23293  -0.00002   0.00027   0.00000   0.00027   2.23320
   A23        2.18599  -0.00050   0.00033   0.00000   0.00033   2.18632
   A24        2.01744   0.00009  -0.00049   0.00000  -0.00049   2.01696
   A25        2.30785  -0.00025  -0.00182   0.00000  -0.00182   2.30603
   A26        1.95790   0.00017   0.00230   0.00000   0.00230   1.96020
   A27        2.11346   0.00001  -0.00026   0.00000  -0.00026   2.11319
   A28        2.10067  -0.00002   0.00013   0.00000   0.00014   2.10080
   A29        2.06875   0.00001   0.00008   0.00000   0.00008   2.06883
   A30        2.10671  -0.00001  -0.00004   0.00000  -0.00004   2.10666
   A31        2.08741   0.00000  -0.00007   0.00000  -0.00007   2.08735
   A32        2.08900   0.00001   0.00011   0.00000   0.00011   2.08912
   A33        2.10770  -0.00000  -0.00008   0.00000  -0.00008   2.10762
   A34        2.08031   0.00001   0.00020   0.00000   0.00020   2.08050
   A35        2.09516  -0.00001  -0.00012   0.00000  -0.00012   2.09504
   A36        2.09932   0.00000   0.00000   0.00000   0.00000   2.09932
   A37        2.08808  -0.00000  -0.00003   0.00000  -0.00003   2.08805
   A38        2.09579  -0.00000   0.00003   0.00000   0.00003   2.09582
   A39        2.09807  -0.00000   0.00002   0.00000   0.00002   2.09809
   A40        2.08846  -0.00000   0.00001   0.00000   0.00001   2.08847
   A41        2.09664   0.00000  -0.00003   0.00000  -0.00003   2.09660
   A42        2.08569   0.00000   0.00001   0.00000   0.00001   2.08570
   A43        2.09796   0.00000  -0.00000   0.00000  -0.00000   2.09796
   A44        2.09952  -0.00000  -0.00001   0.00000  -0.00001   2.09951
   A45        2.09372  -0.00004  -0.00027   0.00000  -0.00027   2.09346
   A46        2.09692   0.00002  -0.00002   0.00000  -0.00002   2.09690
   A47        2.09233   0.00002   0.00026   0.00000   0.00026   2.09259
   A48        2.08276   0.00002   0.00045   0.00000   0.00045   2.08322
   A49        2.14030   0.00016  -0.00221   0.00000  -0.00220   2.13809
   A50        2.05917  -0.00017   0.00181   0.00000   0.00181   2.06098
   A51        2.09670   0.00001  -0.00028   0.00000  -0.00028   2.09642
   A52        2.09761   0.00000   0.00004   0.00000   0.00004   2.09765
   A53        2.08860  -0.00001   0.00022   0.00000   0.00022   2.08882
   A54        2.11561  -0.00001  -0.00009   0.00000  -0.00009   2.11552
   A55        2.07942   0.00001  -0.00014   0.00000  -0.00014   2.07928
   A56        2.08783  -0.00000   0.00018   0.00000   0.00018   2.08801
   A57        2.05850   0.00001   0.00025   0.00000   0.00025   2.05875
   A58        2.11979   0.00003   0.00241   0.00000   0.00241   2.12220
   A59        2.10477  -0.00004  -0.00266   0.00000  -0.00266   2.10211
   A60        2.11874   0.00000  -0.00011   0.00000  -0.00011   2.11862
   A61        2.07938  -0.00000   0.00052   0.00000   0.00052   2.07990
   A62        2.08507   0.00000  -0.00041   0.00000  -0.00041   2.08466
   A63        1.82751   0.00023  -0.00300   0.00000  -0.00300   1.82451
   A64        1.94258  -0.00003  -0.00021   0.00000  -0.00021   1.94238
   A65        1.94004  -0.00000  -0.00015   0.00000  -0.00015   1.93990
   A66        1.93209  -0.00002   0.00001   0.00000   0.00001   1.93210
   A67        1.89064   0.00004   0.00029   0.00000   0.00029   1.89093
   A68        1.88276  -0.00001   0.00056   0.00000   0.00056   1.88332
   A69        1.87320   0.00002  -0.00049   0.00000  -0.00049   1.87271
    D1        0.01847  -0.00001  -0.00015   0.00000  -0.00015   0.01832
    D2       -3.13489   0.00001   0.00013   0.00000   0.00013  -3.13476
    D3       -3.12589  -0.00002  -0.00024   0.00000  -0.00024  -3.12614
    D4        0.00393  -0.00000   0.00004   0.00000   0.00004   0.00397
    D5       -0.00056  -0.00002  -0.00051   0.00000  -0.00051  -0.00108
    D6        3.13404  -0.00001  -0.00089   0.00000  -0.00089   3.13315
    D7       -3.13941  -0.00001  -0.00042   0.00000  -0.00042  -3.13983
    D8       -0.00480  -0.00000  -0.00080   0.00000  -0.00080  -0.00561
    D9       -0.00530   0.00002   0.00039   0.00000   0.00039  -0.00491
   D10        3.13050   0.00003   0.00100   0.00000   0.00100   3.13149
   D11       -3.13514  -0.00000   0.00011   0.00000   0.00011  -3.13503
   D12        0.00065   0.00001   0.00072   0.00000   0.00072   0.00137
   D13       -0.02501   0.00001   0.00005   0.00000   0.00005  -0.02496
   D14        3.08102   0.00006   0.00032   0.00000   0.00032   3.08135
   D15        3.12222  -0.00000  -0.00054   0.00000  -0.00054   3.12167
   D16       -0.05494   0.00004  -0.00027   0.00000  -0.00027  -0.05521
   D17        0.04382  -0.00004  -0.00074   0.00000  -0.00074   0.04307
   D18       -3.09259   0.00006   0.00222   0.00000   0.00222  -3.09037
   D19       -3.06088  -0.00009  -0.00102   0.00000  -0.00102  -3.06190
   D20        0.08589   0.00001   0.00194   0.00000   0.00194   0.08783
   D21       -2.79697  -0.00003   0.00635   0.00000   0.00634  -2.79063
   D22        0.32037   0.00009   0.00710   0.00000   0.00710   0.32746
   D23        0.30686   0.00002   0.00664   0.00000   0.00664   0.31350
   D24       -2.85899   0.00014   0.00739   0.00000   0.00739  -2.85160
   D25       -0.03162   0.00005   0.00099   0.00000   0.00099  -0.03063
   D26        3.11699   0.00004   0.00137   0.00000   0.00137   3.11836
   D27        3.10501  -0.00005  -0.00186   0.00000  -0.00186   3.10315
   D28       -0.02957  -0.00006  -0.00147   0.00000  -0.00147  -0.03104
   D29        2.60669  -0.00031  -0.00463   0.00000  -0.00463   2.60206
   D30       -0.53001  -0.00021  -0.00183   0.00000  -0.00183  -0.53184
   D31       -0.51379   0.00050   0.00131   0.00000   0.00131  -0.51248
   D32       -3.07255   0.00051   0.00164   0.00000   0.00164  -3.07091
   D33        0.06895   0.00056  -0.00125   0.00000  -0.00125   0.06770
   D34        2.24662   0.00001   0.00008   0.00000   0.00008   2.24670
   D35       -0.86766   0.00002   0.00187   0.00000   0.00187  -0.86579
   D36       -0.89490  -0.00003   0.00240   0.00000   0.00240  -0.89250
   D37        2.27401  -0.00003   0.00419   0.00000   0.00419   2.27819
   D38       -0.89101   0.00050  -0.00558   0.00000  -0.00558  -0.89659
   D39        2.25049   0.00055  -0.00840   0.00000  -0.00840   2.24209
   D40       -3.09526   0.00001   0.00178   0.00000   0.00178  -3.09348
   D41        0.03448   0.00001   0.00187   0.00000   0.00187   0.03636
   D42        0.01951   0.00000   0.00003   0.00000   0.00003   0.01953
   D43       -3.13393  -0.00000   0.00012   0.00000   0.00012  -3.13381
   D44        3.10165  -0.00000  -0.00173   0.00000  -0.00173   3.09992
   D45       -0.04756  -0.00001  -0.00160   0.00000  -0.00160  -0.04916
   D46       -0.01332   0.00000   0.00002   0.00000   0.00002  -0.01331
   D47        3.12065  -0.00000   0.00015   0.00000   0.00015   3.12079
   D48       -0.01379  -0.00000   0.00004   0.00000   0.00004  -0.01375
   D49        3.12722  -0.00000   0.00001   0.00000   0.00001   3.12723
   D50        3.13966  -0.00000  -0.00005   0.00000  -0.00005   3.13961
   D51       -0.00252  -0.00000  -0.00008   0.00000  -0.00008  -0.00260
   D52        0.00138  -0.00000  -0.00013   0.00000  -0.00013   0.00125
   D53        3.13567  -0.00000   0.00015   0.00000   0.00015   3.13582
   D54       -3.13253   0.00000  -0.00026   0.00000  -0.00026  -3.13279
   D55        0.00176   0.00000   0.00002   0.00000   0.00002   0.00179
   D56        0.00149   0.00000  -0.00015   0.00000  -0.00015   0.00133
   D57       -3.13347   0.00000  -0.00008   0.00000  -0.00008  -3.13355
   D58       -3.13952   0.00000  -0.00012   0.00000  -0.00012  -3.13964
   D59        0.00871   0.00000  -0.00006   0.00000  -0.00006   0.00865
   D60        0.00467   0.00000   0.00020   0.00000   0.00020   0.00487
   D61        3.13962   0.00000   0.00013   0.00000   0.00013   3.13975
   D62       -3.12958   0.00000  -0.00009   0.00000  -0.00009  -3.12967
   D63        0.00537   0.00000  -0.00016   0.00000  -0.00016   0.00521
   D64       -0.02099  -0.00004  -0.00172   0.00000  -0.00172  -0.02271
   D65       -3.11453  -0.00015  -0.00333   0.00000  -0.00333  -3.11786
   D66       -3.14014   0.00003  -0.00043   0.00000  -0.00043  -3.14058
   D67        0.04951  -0.00009  -0.00204   0.00000  -0.00204   0.04746
   D68        0.01776  -0.00000   0.00088   0.00000   0.00088   0.01865
   D69       -3.12398   0.00005   0.00146   0.00000   0.00146  -3.12253
   D70        3.13698  -0.00007  -0.00040   0.00000  -0.00040   3.13657
   D71       -0.00477  -0.00002   0.00017   0.00000   0.00017  -0.00460
   D72        0.00324   0.00004   0.00078   0.00000   0.00078   0.00401
   D73        3.11964  -0.00002  -0.00049   0.00000  -0.00049   3.11915
   D74        3.09900   0.00015   0.00221   0.00000   0.00221   3.10121
   D75       -0.06778   0.00010   0.00094   0.00000   0.00094  -0.06684
   D76       -0.61637   0.00002  -0.01038   0.00000  -0.01038  -0.62675
   D77        2.57267  -0.00010  -0.01194   0.00000  -0.01194   2.56072
   D78        0.01840   0.00001   0.00104   0.00000   0.00104   0.01943
   D79        3.13267  -0.00004  -0.00135   0.00000  -0.00135   3.13132
   D80       -3.09813   0.00006   0.00230   0.00000   0.00230  -3.09584
   D81        0.01614   0.00001  -0.00009   0.00000  -0.00009   0.01605
   D82       -0.02153  -0.00005  -0.00185   0.00000  -0.00185  -0.02338
   D83        3.10284  -0.00007  -0.00204   0.00000  -0.00204   3.10080
   D84       -3.13567   0.00000   0.00055   0.00000   0.00055  -3.13511
   D85       -0.01130  -0.00002   0.00036   0.00000   0.00036  -0.01093
   D86        0.00344   0.00004   0.00089   0.00000   0.00089   0.00433
   D87       -3.13799  -0.00000   0.00031   0.00000   0.00031  -3.13768
   D88       -3.12108   0.00007   0.00102   0.00000   0.00102  -3.12006
   D89        0.02067   0.00002   0.00044   0.00000   0.00044   0.02111
   D90        0.17566  -0.00001  -0.04935   0.00000  -0.04935   0.12631
   D91        2.28485   0.00002  -0.04922   0.00000  -0.04922   2.23563
   D92       -1.91818   0.00002  -0.04992   0.00000  -0.04992  -1.96810
   D93       -2.98361  -0.00004  -0.04951   0.00000  -0.04951  -3.03312
   D94       -0.87442  -0.00001  -0.04938   0.00000  -0.04938  -0.92380
   D95        1.20573  -0.00000  -0.05008   0.00000  -0.05008   1.15565
         Item               Value     Threshold  Converged?
 Maximum Force            0.000562     0.000450     NO 
 RMS     Force            0.000106     0.000300     YES
 Maximum Displacement     0.106245     0.001800     NO 
 RMS     Displacement     0.021976     0.001200     NO 
 Predicted change in Energy=-8.730780D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.341858   -3.028285    2.176064
      2          6           0       -2.696673   -2.753822    2.326512
      3          6           0       -3.379739   -2.066470    1.331161
      4          6           0       -2.735514   -1.632771    0.171835
      5          6           0       -1.370893   -1.890847    0.067142
      6          6           0       -0.670649   -2.594036    1.038586
      7          1           0       -0.801802   -3.576637    2.940127
      8          1           0       -3.223270   -3.084979    3.215079
      9          1           0       -4.438045   -1.853436    1.430177
     10          1           0        0.386125   -2.797565    0.918711
     11         53           0       -0.238261   -1.195904   -1.621251
     12          6           0       -3.546018   -0.947897   -0.935252
     13          8           0       -3.001186   -0.949272   -2.067394
     14          8           0       -4.656730   -0.486934   -0.622195
     15          6           0        1.817567   -0.724661   -1.258526
     16          6           0        2.318198   -0.288370   -0.092981
     17          6           0        3.774843    0.065810   -0.106707
     18          6           0        4.222571    1.300648    0.375986
     19          6           0        4.713350   -0.823721   -0.637330
     20          6           0        5.566897    1.643801    0.307435
     21          1           0        3.509902    2.001214    0.798147
     22          6           0        6.061116   -0.483010   -0.699277
     23          1           0        4.381006   -1.791501   -0.996597
     24          6           0        6.492716    0.752710   -0.230045
     25          1           0        5.893056    2.611192    0.674647
     26          1           0        6.775110   -1.189258   -1.109746
     27          1           0        7.543216    1.018973   -0.276127
     28          6           0        0.103836    1.952622    0.219827
     29          6           0        0.123853    0.962415    1.202887
     30          6           0       -0.999825    0.770757    2.001298
     31          6           0       -2.131711    1.558082    1.814219
     32          6           0       -2.177298    2.531666    0.819099
     33          6           0       -1.038163    2.715336    0.028869
     34          1           0        0.972240    2.112289   -0.410242
     35          1           0       -1.006496   -0.009044    2.755666
     36          1           0       -3.002796    1.388482    2.439597
     37          1           0       -1.045995    3.470495   -0.751751
     38         16           0        1.565131   -0.032813    1.530213
     39          6           0       -3.414490    3.352197    0.575349
     40          1           0       -4.170712    3.166379    1.340932
     41          1           0       -3.184319    4.421649    0.571231
     42          1           0       -3.853935    3.110071   -0.397582
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390499   0.000000
     3  C    2.406638   1.389156   0.000000
     4  C    2.811879   2.429175   1.395406   0.000000
     5  C    2.396280   2.758110   2.379927   1.392750   0.000000
     6  C    1.390305   2.406045   2.775445   2.436997   1.388712
     7  H    1.084502   2.155013   3.393396   3.896318   3.379319
     8  H    2.149995   1.084676   2.147321   3.407073   3.842754
     9  H    3.394553   2.155572   1.084066   2.128551   3.356588
    10  H    2.149440   3.389315   3.858283   3.414556   2.152770
    11  I    4.358342   4.904664   4.398126   3.105203   2.148598
    12  C    4.343572   3.823853   2.532880   1.533497   2.573930
    13  O    5.008253   4.759783   3.597445   2.356247   2.846167
    14  O    5.027633   4.204221   2.818021   2.373710   3.639077
    15  C    5.204330   6.111329   5.959775   4.858100   3.644676
    16  C    5.104087   6.089444   6.136474   5.236176   4.025291
    17  C    6.400397   7.466685   7.602771   6.734055   5.507933
    18  C    7.276181   8.253436   8.369287   7.553911   6.447315
    19  C    7.031417   8.210852   8.421251   7.536238   6.217158
    20  C    8.546991   9.576134   9.739426   8.926608   7.790020
    21  H    7.122786   7.966670   8.018560   7.252815   6.285274
    22  C    8.339666   9.539961   9.785692   8.914117   7.602905
    23  H    6.659323   7.877985   8.106987   7.213549   5.850278
    24  C    9.025842  10.162510  10.385110   9.540034   8.301389
    25  H    9.295264  10.261358  10.406549   9.628928   8.567518
    26  H    8.947834  10.196587  10.480863   9.606826   8.260427
    27  H   10.066681  11.218869  11.463607  10.624721   9.383295
    28  C    5.543133   5.867843   5.433549   4.573757   4.119513
    29  C    4.361315   4.798783   4.633115   3.996753   3.415448
    30  C    3.818409   3.925266   3.763367   3.483747   3.311010
    31  C    4.667929   4.378829   3.863715   3.639168   3.940334
    32  C    5.783802   5.520727   4.780264   4.251246   4.557889
    33  C    6.139369   6.159667   5.481296   4.669847   4.618343
    34  H    6.202380   6.680552   6.279668   5.302049   4.662967
    35  H    3.092608   3.251873   3.448840   3.507445   3.301837
    36  H    4.726097   4.155139   3.647932   3.787103   4.364132
    37  H    7.133987   7.137406   6.359471   5.454431   5.433244
    38  S    4.223808   5.118686   5.350432   4.785457   3.770027
    39  C    6.897003   6.392598   5.471235   5.047152   5.650140
    40  H    6.861029   6.180043   5.292300   5.143775   5.919211
    41  H    7.840387   7.403121   6.535394   6.084155   6.587126
    42  H    7.114323   6.568499   5.478137   4.906083   5.602735
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144426   0.000000
     8  H    3.390282   2.486127   0.000000
     9  H    3.859417   4.297864   2.485609   0.000000
    10  H    1.082851   2.470678   4.287615   4.942225   0.000000
    11  I    3.035864   5.176064   5.989071   5.232757   3.067015
    12  C    3.856625   5.427666   4.679373   2.685323   4.724426
    13  O    4.217080   6.067587   5.702200   3.887811   4.879230
    14  O    4.804885   6.090720   4.850703   2.475355   5.757065
    15  C    3.868140   5.711703   7.141027   6.901879   3.329612
    16  C    3.940781   5.454067   7.033644   7.100441   3.324528
    17  C    5.305552   6.595172   8.362733   8.573041   4.553439
    18  C    6.288976   7.457014   9.095863   9.277167   5.639878
    19  C    5.910174   7.126967   9.107375   9.438375   5.004218
    20  C    7.576334   8.645483  10.396287  10.657865   6.851262
    21  H    6.217005   7.368263   8.777614   8.855939   5.727198
    22  C    7.265898   8.361546  10.406356  10.800233   6.338815
    23  H    5.505021   6.748779   8.788419   9.147061   4.543088
    24  C    8.007742   9.055564  10.999868  11.359131   7.156434
    25  H    8.385051   9.393762  11.045703  11.279866   7.722727
    26  H    7.875790   8.916875  11.057371  11.516387   6.893505
    27  H    9.069173  10.055012  12.039442  12.438361   8.198631
    28  C    4.684260   6.228396   6.739331   6.048116   4.809615
    29  C    3.647818   4.947508   5.624371   5.365780   3.779814
    30  C    3.515253   4.452016   4.613423   4.362789   3.978162
    31  C    4.469496   5.422331   4.971109   4.135834   5.110097
    32  C    5.347055   6.610758   6.195278   4.971269   5.914538
    33  C    5.417013   6.936874   6.969238   5.864856   5.763028
    34  H    5.191116   6.836379   7.599792   6.955954   5.120187
    35  H    3.121432   3.578219   3.819231   4.115122   3.617961
    36  H    4.823089   5.454110   4.545529   3.686313   5.596505
    37  H    6.334409   7.959377   7.965583   6.679151   6.643041
    38  S    3.435153   4.488755   5.923113   6.273977   3.067220
    39  C    6.565131   7.773485   6.960027   5.373734   7.237551
    40  H    6.747165   7.705533   6.594660   5.027720   7.517424
    41  H    7.467048   8.675289   7.958701   6.456494   8.061381
    42  H    6.688253   8.072663   7.199146   5.321493   7.389919
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387235   0.000000
    13  O    2.809560   1.256420   0.000000
    14  O    4.585152   1.242647   2.245703   0.000000
    15  C    2.140109   5.377954   4.891329   6.509835   0.000000
    16  C    3.113632   5.960992   5.712350   6.997794   1.341445
    17  C    4.471103   7.437009   7.126658   8.465381   2.404675
    18  C    5.488237   8.193063   7.950781   9.112289   3.543664
    19  C    5.062121   8.265673   7.846969   9.376143   2.963319
    20  C    6.744154   9.555438   9.261528  10.484598   4.703118
    21  H    5.488513   7.841425   7.701361   8.654602   3.811075
    22  C    6.406278   9.621270   9.176845  10.718124   4.287058
    23  H    4.699208   7.972023   7.506845   9.139078   2.788902
    24  C    7.144130  10.206153   9.818695  11.225001   5.009732
    25  H    7.573518  10.215430   9.965101  11.071502   5.610230
    26  H    7.032001  10.325424   9.826019  11.463766   4.981487
    27  H    8.201611  11.281584  10.875065  12.297406   6.065346
    28  C    3.663306   4.802984   4.826337   5.415111   3.505745
    29  C    3.572845   4.657133   4.910719   5.318413   3.431246
    30  C    4.191729   4.249729   4.849557   4.673057   4.560748
    31  C    4.792916   3.979923   4.702098   4.061271   5.499952
    32  C    4.859007   4.130194   4.596473   4.163755   5.556900
    33  C    4.319784   4.542922   4.655871   4.875699   4.652543
    34  H    3.725050   5.482247   5.282748   6.203724   3.079359
    35  H    4.599589   4.577498   5.303275   4.996252   4.959957
    36  H    5.550873   4.140454   5.077210   3.953132   6.432525
    37  H    4.814950   5.079959   5.008796   5.358679   5.104522
    38  S    3.812706   5.748021   5.885060   6.599291   2.884344
    39  C    5.966465   4.559608   5.065328   4.209062   6.881736
    40  H    6.577858   4.743261   5.470197   4.175736   7.599794
    41  H    6.711418   5.588590   5.986875   5.261791   7.406172
    42  H    5.754293   4.104998   4.471433   3.692340   6.900169
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499148   0.000000
    18  C    2.524192   1.399385   0.000000
    19  C    2.513896   1.397721   2.404292   0.000000
    20  C    3.801008   2.423433   1.389124   2.776650   0.000000
    21  H    2.730652   2.152845   1.084854   3.389563   2.144708
    22  C    3.796698   2.424745   2.778106   1.391544   2.404380
    23  H    2.707601   2.146845   3.386808   1.084492   3.861105
    24  C    4.304559   2.806043   2.412688   2.411878   1.392863
    25  H    4.666511   3.402398   2.144118   3.861557   1.084929
    26  H    4.659342   3.403364   3.862963   2.146543   3.390339
    27  H    5.389202   3.890740   3.395773   3.396193   2.153321
    28  C    3.165958   4.140407   4.172941   5.448892   5.472484
    29  C    2.838818   3.981037   4.194956   5.257391   5.558133
    30  C    4.064115   5.266696   5.495075   6.491925   6.837632
    31  C    5.181553   6.387817   6.520099   7.651009   7.845146
    32  C    5.384606   6.508882   6.532234   7.801336   7.811701
    33  C    4.505802   5.495761   5.458677   6.785915   6.697209
    34  H    2.770455   3.483502   3.441158   4.761053   4.673908
    35  H    4.387072   5.573148   5.892479   6.700206   7.206610
    36  H    6.126888   7.359994   7.514794   8.596524   8.834644
    37  H    5.087322   5.937040   5.808426   7.184946   6.941832
    38  S    1.807534   2.751738   3.189412   3.903212   4.507811
    39  C    6.823790   7.934233   7.910329   9.217954   9.146350
    40  H    7.489817   8.651071   8.652126   9.937856   9.909965
    41  H    7.273455   8.237892   8.039950   9.557599   9.185304
    42  H    7.052475   8.218904   8.312784   9.430301   9.560286
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862944   0.000000
    23  H    4.285395   2.150190   0.000000
    24  C    3.393098   1.390489   3.394102   0.000000
    25  H    2.463077   3.389690   4.946014   2.152212   0.000000
    26  H    4.947802   1.084923   2.471281   2.150549   4.290163
    27  H    4.287946   2.152122   4.291551   1.084698   2.482370
    28  C    3.455156   6.501249   5.813117   6.516130   5.844283
    29  C    3.564862   6.399888   5.526765   6.531438   6.023388
    30  C    4.826928   7.663023   6.671273   7.817761   7.256653
    31  C    5.749484   8.809434   7.844481   8.899909   8.173405
    32  C    5.711923   8.903101   8.062126   8.912605   8.072038
    33  C    4.667618   7.820446   7.122538   7.786724   6.962016
    34  H    2.812876   5.719771   5.215657   5.688284   5.063626
    35  H    5.317036   7.881143   6.803073   8.107584   7.668122
    36  H    6.744259   9.772897   8.743012   9.884125   9.151297
    37  H    5.031617   8.132895   7.563127   8.030609   7.136066
    38  S    2.907804   5.038570   4.172158   5.291186   5.143316
    39  C    7.058471  10.301485   9.470925  10.274177   9.337524
    40  H    7.787430  11.053090  10.157584  11.045472  10.101069
    41  H    7.121980  10.542672   9.914407  10.380181   9.256737
    42  H    7.542243  10.550331   9.602004  10.613124   9.818471
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482175   0.000000
    28  C    7.493001   7.514123   0.000000
    29  C    7.363232   7.565555   1.395463   0.000000
    30  C    8.600573   8.844876   2.405933   1.391706   0.000000
    31  C    9.768772   9.912840   2.774062   2.411662   1.391419
    32  C    9.884904   9.898291   2.428578   2.811608   2.425869
    33  C    8.808491   8.752756   1.386491   2.408595   2.770078
    34  H    6.712884   6.662661   1.084715   2.155030   3.391795
    35  H    8.768563   9.129412   3.392853   2.152334   1.084990
    36  H   10.716810  10.896332   3.859637   3.389236   2.141397
    37  H    9.111045   8.944871   2.137759   3.388159   3.856164
    38  S    5.954043   6.332979   2.791854   1.781826   2.728854
    39  C   11.282389  11.235670   3.803134   4.315639   3.811532
    40  H   12.032806  12.018417   4.582777   4.829059   4.028600
    41  H   11.554141  11.286108   4.126929   4.827970   4.488443
    42  H   11.487732  11.588032   4.169512   4.795490   4.401472
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.392913   0.000000
    33  C    2.392187   1.398509   0.000000
    34  H    3.858741   3.406868   2.144342   0.000000
    35  H    2.146699   3.402392   3.854694   4.293998   0.000000
    36  H    1.085657   2.148099   3.381114   4.944329   2.457273
    37  H    3.379394   2.151469   1.086138   2.456548   4.940721
    38  S    4.034631   4.592169   4.072284   2.952685   2.848783
    39  C    2.529658   1.504437   2.520152   4.663922   4.674416
    40  H    2.639724   2.156124   3.426050   5.534228   4.700749
    41  H    3.294392   2.155821   2.794932   4.855246   5.398677
    42  H    3.204183   2.150808   2.875108   4.928255   5.270650
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283521   0.000000
    38  S    4.869601   4.929352   0.000000
    39  C    2.738812   2.717528   6.096449   0.000000
    40  H    2.394162   3.773018   6.570430   1.092025   0.000000
    41  H    3.567050   2.688383   6.581729   1.093948   1.772320
    42  H    3.426060   2.853046   6.554417   1.094683   1.768035
                   41         42
    41  H    0.000000
    42  H    1.762731   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.804065   -1.689640    2.880739
      2          6           0       -3.126019   -1.263472    2.815132
      3          6           0       -3.679332   -0.905275    1.592309
      4          6           0       -2.935050   -0.956076    0.413064
      5          6           0       -1.603796   -1.351991    0.516835
      6          6           0       -1.034008   -1.734732    1.724052
      7          1           0       -1.366016   -1.985331    3.827747
      8          1           0       -3.728927   -1.220512    3.715787
      9          1           0       -4.711212   -0.580036    1.524176
     10          1           0       -0.001576   -2.058155    1.769289
     11         53           0       -0.319876   -1.383696   -1.205668
     12          6           0       -3.609658   -0.627682   -0.924349
     13          8           0       -3.013424   -1.067049   -1.939263
     14          8           0       -4.676680    0.007679   -0.880149
     15          6           0        1.755132   -0.996804   -0.852509
     16          6           0        2.243093   -0.230334    0.134352
     17          6           0        3.728851   -0.030685    0.123968
     18          6           0        4.285993    1.250976    0.196195
     19          6           0        4.588274   -1.126674    0.006387
     20          6           0        5.661728    1.431161    0.128724
     21          1           0        3.635206    2.113310    0.295013
     22          6           0        5.966830   -0.946790   -0.053780
     23          1           0        4.169110   -2.126193   -0.030822
     24          6           0        6.508718    0.332451    0.004178
     25          1           0        6.074319    2.433598    0.172991
     26          1           0        6.617730   -1.810514   -0.139606
     27          1           0        7.583187    0.474073   -0.040891
     28          6           0        0.277111    2.164344   -0.516588
     29          6           0        0.139390    1.576509    0.741506
     30          6           0       -1.036393    1.770613    1.460328
     31          6           0       -2.063851    2.540200    0.923566
     32          6           0       -1.952756    3.110561   -0.342353
     33          6           0       -0.762913    2.910471   -1.049507
     34          1           0        1.187698    2.020629   -1.088238
     35          1           0       -1.166149    1.302800    2.430646
     36          1           0       -2.977966    2.673247    1.493956
     37          1           0       -0.648987    3.347456   -2.037312
     38         16           0        1.444130    0.634144    1.506035
     39          6           0       -3.078301    3.900773   -0.952308
     40          1           0       -3.887065    4.057068   -0.235376
     41          1           0       -2.731503    4.878775   -1.298668
     42          1           0       -3.493530    3.376913   -1.819190
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2614982           0.1130261           0.1021779
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.0273499703 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3362.9904208111 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3362.9850484168 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.61D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999983   -0.005444    0.000812    0.001682 Ang=  -0.66 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38277552.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.09D-14 for   1447.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.31D-15 for   2431    135.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.09D-14 for   1447.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.63D-15 for   3483    872.
 Error on total polarization charges =  0.06471
 SCF Done:  E(RwB97XD) =  -8316.25176404     A.U. after   15 cycles
            NFock= 15  Conv=0.31D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000011616   -0.000008812    0.000002698
      2        6           0.000017919   -0.000016987   -0.000014891
      3        6           0.000017256    0.000008695   -0.000012392
      4        6          -0.000049040   -0.000064893   -0.000006610
      5        6           0.000007304    0.000098575   -0.000020638
      6        6           0.000037280    0.000057423    0.000006263
      7        1          -0.000004882    0.000000850   -0.000004746
      8        1          -0.000001441    0.000001870   -0.000005941
      9        1           0.000001298   -0.000006322   -0.000019104
     10        1           0.000046169    0.000011091   -0.000011665
     11       53          -0.000038200   -0.000043144   -0.000058877
     12        6          -0.000005839    0.000060345    0.000078695
     13        8          -0.000045082    0.000015631    0.000012125
     14        8           0.000036886    0.000054685   -0.000059565
     15        6          -0.000027010   -0.000015386   -0.000027334
     16        6           0.000068042   -0.000050449    0.000050606
     17        6           0.000008813   -0.000002630   -0.000036135
     18        6           0.000015816   -0.000017286    0.000022167
     19        6          -0.000001827   -0.000005667    0.000015219
     20        6          -0.000007925    0.000000083    0.000018701
     21        1           0.000002283    0.000010767    0.000001158
     22        6           0.000017726    0.000014366    0.000003292
     23        1          -0.000011701    0.000004960    0.000002977
     24        6           0.000001064   -0.000020859   -0.000000428
     25        1           0.000003886   -0.000006496    0.000004526
     26        1           0.000001673   -0.000006314    0.000004198
     27        1           0.000002291   -0.000005466    0.000001941
     28        6           0.000059786   -0.000162569    0.000069906
     29        6           0.000101649    0.000117235   -0.000094232
     30        6          -0.000140991    0.000121400    0.000058389
     31        6           0.000014193   -0.000076360    0.000075707
     32        6           0.000154666    0.000123023   -0.000335641
     33        6          -0.000127657    0.000053615    0.000053073
     34        1          -0.000001322   -0.000018869   -0.000011831
     35        1          -0.000000206    0.000019516    0.000024688
     36        1          -0.000020369   -0.000009435   -0.000000328
     37        1           0.000011651   -0.000034857    0.000011869
     38       16          -0.000031894   -0.000074441    0.000008719
     39        6          -0.000098126   -0.000163408    0.000057757
     40        1          -0.000025771    0.000054369    0.000047772
     41        1           0.000008234   -0.000001083    0.000048741
     42        1           0.000015015   -0.000016767    0.000039170
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000335641 RMS     0.000057771

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000518488 RMS     0.000101680
 Search for a local minimum.
 Step number  26 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26
 DE= -1.71D-06 DEPred=-8.73D-06 R= 1.96D-01
 Trust test= 1.96D-01 RLast= 1.25D-01 DXMaxT set to 8.41D-02
 ITU=  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1
 ITU=  0 -1  1  0  1  0
     Eigenvalues ---    0.00046   0.00436   0.00648   0.00694   0.01374
     Eigenvalues ---    0.01714   0.01741   0.01743   0.01763   0.01800
     Eigenvalues ---    0.01822   0.01882   0.01950   0.02093   0.02109
     Eigenvalues ---    0.02207   0.02324   0.02394   0.02402   0.02414
     Eigenvalues ---    0.02496   0.02549   0.02660   0.02696   0.02712
     Eigenvalues ---    0.02763   0.02810   0.02859   0.02886   0.02914
     Eigenvalues ---    0.02958   0.03891   0.04828   0.05647   0.05797
     Eigenvalues ---    0.06040   0.08589   0.10539   0.10697   0.11123
     Eigenvalues ---    0.11168   0.11238   0.11381   0.11590   0.11796
     Eigenvalues ---    0.12093   0.12212   0.12233   0.12252   0.12404
     Eigenvalues ---    0.12474   0.12575   0.12943   0.13588   0.14358
     Eigenvalues ---    0.14934   0.15706   0.17086   0.18220   0.18687
     Eigenvalues ---    0.18833   0.19055   0.19237   0.19333   0.19365
     Eigenvalues ---    0.19472   0.19602   0.20199   0.20221   0.21563
     Eigenvalues ---    0.21697   0.23388   0.24378   0.25797   0.26745
     Eigenvalues ---    0.28098   0.28856   0.30834   0.31304   0.32598
     Eigenvalues ---    0.33089   0.33670   0.34245   0.34643   0.35577
     Eigenvalues ---    0.35866   0.36037   0.36106   0.36156   0.36204
     Eigenvalues ---    0.36243   0.36257   0.36272   0.36319   0.36464
     Eigenvalues ---    0.36510   0.37064   0.37219   0.40002   0.41565
     Eigenvalues ---    0.42295   0.42506   0.42666   0.42885   0.45233
     Eigenvalues ---    0.47407   0.47641   0.47786   0.47806   0.48027
     Eigenvalues ---    0.48242   0.51597   0.51655   0.51718   0.55319
     Eigenvalues ---    0.58412   0.73521   0.79420   1.30867   3.95681
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    26   25   24   23   22   21   20   19   18   17
 RFO step:  Lambda=-2.70193025D-05.
 DIIS inversion failure, remove point  10.
 RFO-DIIS uses    9 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:   -0.95954    0.87751    0.25110   -0.76497   -0.43308
                  RFO-DIIS coefs:    1.13986    0.47239    0.29236    0.12437    0.00000
 Iteration  1 RMS(Cart)=  0.02052775 RMS(Int)=  0.00051801
 Iteration  2 RMS(Cart)=  0.00053890 RMS(Int)=  0.00000078
 Iteration  3 RMS(Cart)=  0.00000043 RMS(Int)=  0.00000071
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62766  -0.00001  -0.00002  -0.00002  -0.00005   2.62762
    R2        2.62729  -0.00001  -0.00006   0.00005  -0.00001   2.62728
    R3        2.04941  -0.00000  -0.00002   0.00000  -0.00001   2.04940
    R4        2.62513   0.00002   0.00000   0.00004   0.00005   2.62517
    R5        2.04974  -0.00000  -0.00002   0.00001  -0.00001   2.04973
    R6        2.63693  -0.00003  -0.00008  -0.00003  -0.00011   2.63682
    R7        2.04859  -0.00001  -0.00003  -0.00000  -0.00003   2.04856
    R8        2.63192   0.00002   0.00002   0.00001   0.00003   2.63195
    R9        2.89789   0.00003  -0.00007  -0.00003  -0.00010   2.89779
   R10        2.62429  -0.00000   0.00017  -0.00013   0.00004   2.62432
   R11        4.06026  -0.00011  -0.00026  -0.00041  -0.00067   4.05959
   R12        2.04629   0.00005   0.00007   0.00002   0.00010   2.04639
   R13        4.04422  -0.00005   0.00064  -0.00044   0.00020   4.04442
   R14        2.37429  -0.00003   0.00005   0.00004   0.00009   2.37438
   R15        2.34826  -0.00003  -0.00022   0.00000  -0.00022   2.34805
   R16        2.53496   0.00004   0.00019   0.00016   0.00035   2.53531
   R17        2.83298   0.00003   0.00014   0.00000   0.00014   2.83312
   R18        3.41574   0.00006   0.00079  -0.00015   0.00064   3.41638
   R19        2.64445   0.00002   0.00001   0.00003   0.00004   2.64449
   R20        2.64131  -0.00001   0.00004   0.00001   0.00004   2.64135
   R21        2.62506  -0.00000   0.00003  -0.00002   0.00001   2.62508
   R22        2.05008   0.00001  -0.00001  -0.00000  -0.00001   2.05007
   R23        2.62964   0.00002  -0.00001   0.00001   0.00000   2.62964
   R24        2.04939  -0.00000  -0.00001  -0.00001  -0.00002   2.04938
   R25        2.63213   0.00001  -0.00003   0.00003   0.00000   2.63213
   R26        2.05022  -0.00000   0.00000  -0.00000   0.00000   2.05022
   R27        2.62764  -0.00001   0.00001  -0.00004  -0.00003   2.62761
   R28        2.05021   0.00000   0.00001   0.00000   0.00001   2.05021
   R29        2.04978   0.00000   0.00000   0.00000   0.00001   2.04979
   R30        2.63704  -0.00009  -0.00046   0.00001  -0.00044   2.63660
   R31        2.62009   0.00019   0.00060  -0.00001   0.00059   2.62068
   R32        2.04981   0.00000   0.00003   0.00000   0.00003   2.04984
   R33        2.62994   0.00010   0.00054  -0.00000   0.00053   2.63048
   R34        3.36716   0.00005   0.00007   0.00007   0.00014   3.36730
   R35        2.62940  -0.00017  -0.00048   0.00006  -0.00042   2.62898
   R36        2.05033   0.00000   0.00003  -0.00002   0.00001   2.05035
   R37        2.63222  -0.00001   0.00050  -0.00003   0.00047   2.63270
   R38        2.05159   0.00002   0.00005   0.00000   0.00005   2.05165
   R39        2.64280  -0.00001  -0.00041   0.00003  -0.00038   2.64242
   R40        2.84297  -0.00001   0.00008  -0.00002   0.00006   2.84303
   R41        2.05250  -0.00003  -0.00009   0.00001  -0.00008   2.05242
   R42        2.06363   0.00004   0.00015  -0.00004   0.00011   2.06374
   R43        2.06726  -0.00000   0.00036   0.00006   0.00041   2.06768
   R44        2.06865  -0.00003  -0.00055  -0.00001  -0.00057   2.06808
    A1        2.09123  -0.00001  -0.00002   0.00001  -0.00001   2.09122
    A2        2.10455   0.00001   0.00007  -0.00003   0.00003   2.10459
    A3        2.08740   0.00001  -0.00005   0.00003  -0.00002   2.08738
    A4        2.09351   0.00002  -0.00005   0.00004  -0.00000   2.09351
    A5        2.09601  -0.00001   0.00009  -0.00006   0.00004   2.09605
    A6        2.09360  -0.00001  -0.00004   0.00001  -0.00003   2.09357
    A7        2.12007   0.00001   0.00007  -0.00007   0.00000   2.12007
    A8        2.10810   0.00001   0.00013  -0.00001   0.00012   2.10821
    A9        2.05501  -0.00001  -0.00020   0.00007  -0.00012   2.05489
   A10        2.04565  -0.00005   0.00006  -0.00002   0.00005   2.04570
   A11        2.08816   0.00003   0.00010   0.00013   0.00023   2.08840
   A12        2.14879   0.00002  -0.00011  -0.00013  -0.00024   2.14855
   A13        2.13566   0.00005  -0.00019   0.00011  -0.00009   2.13557
   A14        2.11255   0.00010   0.00035   0.00005   0.00040   2.11295
   A15        2.03495  -0.00015  -0.00015  -0.00015  -0.00030   2.03465
   A16        2.07949  -0.00002   0.00012  -0.00008   0.00004   2.07953
   A17        2.09788   0.00002  -0.00011   0.00008  -0.00004   2.09785
   A18        2.10578  -0.00000  -0.00001   0.00000  -0.00000   2.10578
   A19        2.03133  -0.00046  -0.00290  -0.00071  -0.00361   2.02772
   A20        2.00517   0.00000   0.00015  -0.00011   0.00004   2.00521
   A21        2.04453   0.00007   0.00027   0.00003   0.00030   2.04483
   A22        2.23320  -0.00008  -0.00041   0.00007  -0.00034   2.23285
   A23        2.18632  -0.00042  -0.00115  -0.00019  -0.00134   2.18498
   A24        2.01696   0.00014   0.00037  -0.00008   0.00030   2.01725
   A25        2.30603  -0.00011   0.00108  -0.00011   0.00097   2.30700
   A26        1.96020  -0.00003  -0.00146   0.00019  -0.00127   1.95893
   A27        2.11319   0.00000   0.00055   0.00009   0.00063   2.11383
   A28        2.10080   0.00001  -0.00039  -0.00005  -0.00045   2.10036
   A29        2.06883  -0.00001  -0.00012  -0.00004  -0.00016   2.06867
   A30        2.10666   0.00001   0.00004   0.00001   0.00005   2.10671
   A31        2.08735   0.00001   0.00007   0.00003   0.00010   2.08744
   A32        2.08912  -0.00001  -0.00011  -0.00004  -0.00014   2.08897
   A33        2.10762   0.00001   0.00010   0.00003   0.00014   2.10776
   A34        2.08050  -0.00002  -0.00019  -0.00005  -0.00024   2.08027
   A35        2.09504   0.00001   0.00009   0.00001   0.00010   2.09514
   A36        2.09932  -0.00000   0.00003   0.00001   0.00004   2.09936
   A37        2.08805   0.00000  -0.00001   0.00001   0.00001   2.08806
   A38        2.09582  -0.00000  -0.00003  -0.00002  -0.00005   2.09577
   A39        2.09809   0.00000  -0.00003  -0.00001  -0.00004   2.09805
   A40        2.08847   0.00000  -0.00000  -0.00001  -0.00001   2.08846
   A41        2.09660  -0.00000   0.00003   0.00002   0.00005   2.09665
   A42        2.08570  -0.00000  -0.00003  -0.00000  -0.00003   2.08567
   A43        2.09796   0.00000   0.00002   0.00001   0.00002   2.09798
   A44        2.09951   0.00000   0.00002  -0.00001   0.00001   2.09952
   A45        2.09346  -0.00003   0.00016   0.00004   0.00020   2.09366
   A46        2.09690   0.00001   0.00004  -0.00003   0.00001   2.09691
   A47        2.09259   0.00002  -0.00020  -0.00002  -0.00021   2.09237
   A48        2.08322  -0.00004  -0.00018  -0.00008  -0.00026   2.08296
   A49        2.13809   0.00027   0.00029   0.00018   0.00047   2.13856
   A50        2.06098  -0.00023  -0.00018  -0.00010  -0.00028   2.06070
   A51        2.09642   0.00007   0.00012   0.00004   0.00017   2.09658
   A52        2.09765  -0.00002  -0.00011   0.00003  -0.00008   2.09757
   A53        2.08882  -0.00005  -0.00001  -0.00008  -0.00009   2.08873
   A54        2.11552   0.00000   0.00003   0.00002   0.00005   2.11557
   A55        2.07928   0.00000   0.00009  -0.00005   0.00005   2.07933
   A56        2.08801  -0.00000  -0.00010   0.00002  -0.00007   2.08794
   A57        2.05875   0.00000  -0.00002  -0.00006  -0.00008   2.05867
   A58        2.12220  -0.00033  -0.00179   0.00031  -0.00147   2.12072
   A59        2.10211   0.00033   0.00187  -0.00024   0.00163   2.10374
   A60        2.11862  -0.00001  -0.00006   0.00004  -0.00003   2.11859
   A61        2.07990  -0.00001  -0.00018  -0.00002  -0.00020   2.07970
   A62        2.08466   0.00002   0.00024  -0.00001   0.00023   2.08489
   A63        1.82451   0.00020   0.00098   0.00039   0.00137   1.82588
   A64        1.94238   0.00004  -0.00011   0.00006  -0.00005   1.94233
   A65        1.93990  -0.00003  -0.00144   0.00013  -0.00131   1.93858
   A66        1.93210  -0.00001   0.00165  -0.00034   0.00131   1.93340
   A67        1.89093  -0.00004  -0.00182   0.00001  -0.00180   1.88912
   A68        1.88332   0.00000   0.00124   0.00002   0.00126   1.88459
   A69        1.87271   0.00004   0.00050   0.00013   0.00063   1.87334
    D1        0.01832  -0.00002  -0.00021   0.00005  -0.00015   0.01817
    D2       -3.13476   0.00000  -0.00003   0.00003  -0.00000  -3.13476
    D3       -3.12614  -0.00002  -0.00005  -0.00000  -0.00005  -3.12618
    D4        0.00397   0.00000   0.00013  -0.00003   0.00010   0.00407
    D5       -0.00108  -0.00001   0.00048  -0.00002   0.00046  -0.00062
    D6        3.13315  -0.00000   0.00035   0.00024   0.00059   3.13374
    D7       -3.13983  -0.00001   0.00032   0.00004   0.00035  -3.13948
    D8       -0.00561   0.00000   0.00019   0.00029   0.00048  -0.00513
    D9       -0.00491   0.00002   0.00000   0.00001   0.00001  -0.00490
   D10        3.13149   0.00002  -0.00024  -0.00008  -0.00032   3.13118
   D11       -3.13503  -0.00000  -0.00017   0.00003  -0.00014  -3.13517
   D12        0.00137   0.00000  -0.00042  -0.00005  -0.00047   0.00090
   D13       -0.02496   0.00001  -0.00007  -0.00010  -0.00017  -0.02513
   D14        3.08135   0.00005   0.00167  -0.00071   0.00096   3.08231
   D15        3.12167   0.00001   0.00016  -0.00001   0.00015   3.12182
   D16       -0.05521   0.00005   0.00190  -0.00063   0.00128  -0.05393
   D17        0.04307  -0.00004   0.00035   0.00013   0.00049   0.04356
   D18       -3.09037  -0.00001  -0.00230  -0.00021  -0.00251  -3.09289
   D19       -3.06190  -0.00009  -0.00146   0.00077  -0.00070  -3.06260
   D20        0.08783  -0.00005  -0.00411   0.00042  -0.00369   0.08414
   D21       -2.79063  -0.00001  -0.00440   0.00069  -0.00372  -2.79435
   D22        0.32746   0.00003  -0.00438   0.00030  -0.00409   0.32338
   D23        0.31350   0.00003  -0.00255   0.00004  -0.00251   0.31098
   D24       -2.85160   0.00007  -0.00253  -0.00035  -0.00288  -2.85448
   D25       -0.03063   0.00004  -0.00056  -0.00008  -0.00063  -0.03127
   D26        3.11836   0.00003  -0.00043  -0.00034  -0.00076   3.11759
   D27        3.10315   0.00001   0.00198   0.00026   0.00224   3.10539
   D28       -0.03104  -0.00000   0.00211  -0.00000   0.00211  -0.02893
   D29        2.60206  -0.00013   0.00869  -0.00022   0.00846   2.61052
   D30       -0.53184  -0.00010   0.00618  -0.00055   0.00563  -0.52621
   D31       -0.51248   0.00030  -0.00660   0.00003  -0.00657  -0.51905
   D32       -3.07091   0.00039  -0.00212  -0.00104  -0.00316  -3.07407
   D33        0.06770   0.00037  -0.00078  -0.00057  -0.00135   0.06635
   D34        2.24670   0.00001   0.00241   0.00018   0.00260   2.24930
   D35       -0.86579  -0.00002   0.00100   0.00033   0.00133  -0.86446
   D36       -0.89250   0.00002   0.00133  -0.00019   0.00115  -0.89135
   D37        2.27819  -0.00000  -0.00008  -0.00004  -0.00012   2.27807
   D38       -0.89659   0.00052   0.00435  -0.00086   0.00349  -0.89310
   D39        2.24209   0.00050   0.00566  -0.00041   0.00525   2.24734
   D40       -3.09348  -0.00003  -0.00142   0.00036  -0.00106  -3.09454
   D41        0.03636  -0.00002  -0.00109   0.00006  -0.00103   0.03532
   D42        0.01953   0.00000  -0.00004   0.00022   0.00018   0.01971
   D43       -3.13381   0.00001   0.00029  -0.00009   0.00021  -3.13361
   D44        3.09992   0.00002   0.00127  -0.00030   0.00097   3.10089
   D45       -0.04916   0.00002   0.00119  -0.00029   0.00090  -0.04826
   D46       -0.01331  -0.00000  -0.00012  -0.00016  -0.00028  -0.01358
   D47        3.12079  -0.00001  -0.00020  -0.00014  -0.00034   3.12045
   D48       -0.01375   0.00000   0.00007  -0.00012  -0.00005  -0.01380
   D49        3.12723   0.00000   0.00018  -0.00020  -0.00002   3.12721
   D50        3.13961  -0.00000  -0.00027   0.00019  -0.00008   3.13953
   D51       -0.00260  -0.00000  -0.00016   0.00010  -0.00005  -0.00265
   D52        0.00125   0.00000   0.00026  -0.00001   0.00025   0.00150
   D53        3.13582  -0.00000   0.00005   0.00001   0.00006   3.13588
   D54       -3.13279   0.00001   0.00034  -0.00002   0.00032  -3.13247
   D55        0.00179   0.00000   0.00013  -0.00001   0.00012   0.00191
   D56        0.00133  -0.00000   0.00007  -0.00005   0.00001   0.00135
   D57       -3.13355   0.00000   0.00007  -0.00007   0.00000  -3.13355
   D58       -3.13964  -0.00000  -0.00005   0.00003  -0.00001  -3.13966
   D59        0.00865  -0.00000  -0.00004   0.00002  -0.00002   0.00863
   D60        0.00487  -0.00000  -0.00023   0.00012  -0.00011   0.00476
   D61        3.13975  -0.00000  -0.00023   0.00013  -0.00010   3.13965
   D62       -3.12967   0.00001  -0.00002   0.00010   0.00008  -3.12959
   D63        0.00521   0.00000  -0.00002   0.00012   0.00009   0.00531
   D64       -0.02271  -0.00003   0.00160  -0.00040   0.00120  -0.02151
   D65       -3.11786  -0.00013   0.00336  -0.00021   0.00315  -3.11471
   D66       -3.14058   0.00003   0.00154  -0.00014   0.00140  -3.13918
   D67        0.04746  -0.00007   0.00330   0.00006   0.00335   0.05081
   D68        0.01865   0.00001   0.00020   0.00023   0.00043   0.01908
   D69       -3.12253   0.00004  -0.00020   0.00022   0.00002  -3.12251
   D70        3.13657  -0.00005   0.00027  -0.00003   0.00024   3.13681
   D71       -0.00460  -0.00002  -0.00013  -0.00004  -0.00018  -0.00478
   D72        0.00401   0.00002  -0.00127   0.00039  -0.00089   0.00313
   D73        3.11915  -0.00001  -0.00095   0.00007  -0.00088   3.11827
   D74        3.10121   0.00013  -0.00294   0.00021  -0.00273   3.09848
   D75       -0.06684   0.00010  -0.00261  -0.00011  -0.00272  -0.06956
   D76       -0.62675   0.00029  -0.00845   0.00018  -0.00828  -0.63503
   D77        2.56072   0.00019  -0.00672   0.00037  -0.00635   2.55437
   D78        0.01943   0.00001  -0.00087  -0.00020  -0.00107   0.01836
   D79        3.13132  -0.00002   0.00028  -0.00027   0.00000   3.13132
   D80       -3.09584   0.00004  -0.00119   0.00011  -0.00108  -3.09692
   D81        0.01605   0.00001  -0.00004   0.00004  -0.00001   0.01604
   D82       -0.02338  -0.00003   0.00261   0.00003   0.00264  -0.02073
   D83        3.10080  -0.00002   0.00791   0.00079   0.00870   3.10950
   D84       -3.13511   0.00000   0.00146   0.00010   0.00156  -3.13355
   D85       -0.01093   0.00001   0.00675   0.00087   0.00761  -0.00332
   D86        0.00433   0.00002  -0.00228  -0.00004  -0.00233   0.00200
   D87       -3.13768  -0.00001  -0.00188  -0.00003  -0.00191  -3.13959
   D88       -3.12006   0.00002  -0.00748  -0.00080  -0.00829  -3.12835
   D89        0.02111  -0.00001  -0.00708  -0.00079  -0.00787   0.01324
   D90        0.12631   0.00003  -0.06446  -0.00049  -0.06494   0.06137
   D91        2.23563  -0.00001  -0.06782  -0.00034  -0.06816   2.16747
   D92       -1.96810   0.00001  -0.06705  -0.00032  -0.06738  -2.03548
   D93       -3.03312   0.00004  -0.05905   0.00030  -0.05875  -3.09187
   D94       -0.92380  -0.00001  -0.06242   0.00044  -0.06197  -0.98578
   D95        1.15565   0.00001  -0.06165   0.00046  -0.06119   1.09446
         Item               Value     Threshold  Converged?
 Maximum Force            0.000518     0.000450     NO 
 RMS     Force            0.000102     0.000300     YES
 Maximum Displacement     0.140781     0.001800     NO 
 RMS     Displacement     0.020533     0.001200     NO 
 Predicted change in Energy=-2.485316D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.325390   -3.029977    2.176643
      2          6           0       -2.681782   -2.765070    2.329765
      3          6           0       -3.371488   -2.081909    1.336073
      4          6           0       -2.732491   -1.643078    0.175857
      5          6           0       -1.366245   -1.891363    0.068507
      6          6           0       -0.659406   -2.590545    1.038095
      7          1           0       -0.780065   -3.574947    2.939373
      8          1           0       -3.204400   -3.100273    3.219154
      9          1           0       -4.431115   -1.876527    1.436929
     10          1           0        0.398471   -2.787116    0.915901
     11         53           0       -0.242092   -1.191912   -1.623238
     12          6           0       -3.549277   -0.962080   -0.928929
     13          8           0       -3.004821   -0.955310   -2.061287
     14          8           0       -4.664005   -0.512070   -0.614664
     15          6           0        1.814458   -0.722502   -1.261618
     16          6           0        2.313979   -0.283467   -0.096415
     17          6           0        3.772037    0.065269   -0.107543
     18          6           0        4.224204    1.298860    0.374260
     19          6           0        4.708049   -0.829528   -0.633765
     20          6           0        5.570301    1.635659    0.308897
     21          1           0        3.513735    2.003542    0.793251
     22          6           0        6.057544   -0.495163   -0.692633
     23          1           0        4.372147   -1.796468   -0.991954
     24          6           0        6.493530    0.739365   -0.224369
     25          1           0        5.899916    2.602175    0.675329
     26          1           0        6.769390   -1.205504   -1.099764
     27          1           0        7.545379    1.000693   -0.267945
     28          6           0        0.098391    1.964939    0.214666
     29          6           0        0.117516    0.972343    1.194998
     30          6           0       -1.008074    0.777362    1.990399
     31          6           0       -2.139944    1.564363    1.803522
     32          6           0       -2.183714    2.542259    0.812207
     33          6           0       -1.043820    2.727949    0.023904
     34          1           0        0.967518    2.126527   -0.413939
     35          1           0       -1.015889   -0.004916    2.742198
     36          1           0       -3.012295    1.392099    2.426452
     37          1           0       -1.050527    3.484995   -0.754837
     38         16           0        1.559904   -0.020362    1.525480
     39          6           0       -3.418405    3.369221    0.577488
     40          1           0       -4.196704    3.135561    1.307078
     41          1           0       -3.194822    4.438125    0.645728
     42          1           0       -3.825342    3.184338   -0.421459
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390475   0.000000
     3  C    2.406637   1.389181   0.000000
     4  C    2.811861   2.429147   1.395347   0.000000
     5  C    2.396320   2.758131   2.379922   1.392766   0.000000
     6  C    1.390297   2.406008   2.775408   2.436971   1.388733
     7  H    1.084495   2.155005   3.393405   3.896294   3.379340
     8  H    2.149988   1.084668   2.147318   3.407018   3.842767
     9  H    3.394576   2.155651   1.084050   2.128409   3.356520
    10  H    2.149453   3.389315   3.858296   3.414588   2.152830
    11  I    4.357879   4.904400   4.398037   3.105218   2.148244
    12  C    4.343552   3.823926   2.532956   1.533444   2.573727
    13  O    5.008470   4.760349   3.598017   2.356268   2.845548
    14  O    5.027683   4.204150   2.817867   2.373784   3.639284
    15  C    5.196607   6.106250   5.957351   4.856804   3.640377
    16  C    5.094617   6.082954   6.132777   5.233501   4.019525
    17  C    6.386065   7.456747   7.597654   6.731096   5.501032
    18  C    7.265356   8.248161   8.369541   7.555790   6.443921
    19  C    7.010190   8.193805   8.409973   7.528545   6.206266
    20  C    8.532713   9.568030   9.738121   8.927719   7.785458
    21  H    7.118091   7.967745   8.024454   7.259087   6.285678
    22  C    8.316594   9.521721   9.774459   8.907115   7.592190
    23  H    6.635019   7.856839   8.091049   7.201610   5.836329
    24  C    9.006016  10.148449  10.378495   9.537069   8.293526
    25  H    9.283325  10.256218  10.408465   9.632761   8.564883
    26  H    8.921267  10.174407  10.466078   9.597105   8.247655
    27  H   10.045539  11.203744  11.456583  10.621727   9.375192
    28  C    5.552089   5.880135   5.447439   4.586195   4.127661
    29  C    4.366253   4.805416   4.639128   4.000202   3.416334
    30  C    3.825076   3.932593   3.766869   3.482055   3.308178
    31  C    4.680884   4.394828   3.876920   3.645282   3.943466
    32  C    5.800708   5.542454   4.802934   4.268857   4.569283
    33  C    6.153639   6.178444   5.502233   4.688345   4.630765
    34  H    6.209515   6.691264   6.292889   5.314870   4.671471
    35  H    3.092998   3.250192   3.440920   3.495197   3.290905
    36  H    4.739494   4.171408   3.658781   3.788901   4.364688
    37  H    7.149404   7.158147   6.383509   5.476525   5.448191
    38  S    4.219801   5.115877   5.348315   4.783236   3.766400
    39  C    6.920097   6.422041   5.503860   5.074931   5.669582
    40  H    6.856708   6.177243   5.282407   5.124351   5.900468
    41  H    7.849269   7.415202   6.558860   6.116826   6.613569
    42  H    7.184539   6.653752   5.570302   4.985484   5.661268
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144403   0.000000
     8  H    3.390256   2.486160   0.000000
     9  H    3.859363   4.297922   2.485701   0.000000
    10  H    1.082902   2.470641   4.287624   4.942221   0.000000
    11  I    3.035295   5.175489   5.988812   5.232708   3.066304
    12  C    3.856480   5.427649   4.679466   2.685356   4.724285
    13  O    4.216768   6.067836   5.702960   3.888505   4.878683
    14  O    4.805048   6.090762   4.850506   2.474877   5.757354
    15  C    3.859828   5.702308   7.135829   6.900806   3.318017
    16  C    3.930743   5.442698   7.027084   7.098259   3.310923
    17  C    5.291836   6.576968   8.352140   8.570162   4.534808
    18  C    6.278359   7.441539   9.090101   9.280457   5.623593
    19  C    5.891169   7.100989   9.088901   9.429120   4.980570
    20  C    7.563186   8.625368  10.387205  10.660030   6.832073
    21  H    6.211336   7.359490   8.778796   8.865094   5.715795
    22  C    7.245927   8.332433  10.386158  10.791439   6.313916
    23  H    5.483447   6.720388   8.765695   9.132541   4.517897
    24  C    7.990408   9.029272  10.984103  11.355645   7.133444
    25  H    8.373807   9.375760  11.039815  11.285788   7.705078
    26  H    7.853393   8.883871  11.032664  11.503756   6.866805
    27  H    9.051035  10.026784  12.022293  12.434685   8.174795
    28  C    4.690920   6.235868   6.752166   6.063598   4.812879
    29  C    3.649986   4.952408   5.631921   5.372582   3.780259
    30  C    3.517279   4.460396   4.622742   4.366539   3.979750
    31  C    4.476732   5.436169   4.989580   4.150130   5.115349
    32  C    5.359125   6.626860   6.218792   4.996675   5.922893
    33  C    5.427959   6.949534   6.988985   5.888260   5.769905
    34  H    5.196735   6.841458   7.610762   6.971039   5.122126
    35  H    3.117134   3.583241   3.820773   4.107362   3.616132
    36  H    4.829604   5.469688   4.565818   3.698124   5.601868
    37  H    6.346634   7.972648   7.987336   6.706574   6.650588
    38  S    3.430557   4.484376   5.920555   6.272599   3.061934
    39  C    6.583543   7.794922   6.991320   5.411293   7.251451
    40  H    6.735957   7.705111   6.597449   5.019247   7.506447
    41  H    7.482279   8.677626   7.965555   6.482997   8.073962
    42  H    6.745571   8.139830   7.289442   5.425212   7.435549
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387087   0.000000
    13  O    2.807229   1.256469   0.000000
    14  O    4.586143   1.242533   2.245456   0.000000
    15  C    2.140214   5.379381   4.890718   6.514086   0.000000
    16  C    3.112870   5.960820   5.709792   7.000936   1.341629
    17  C    4.471137   7.438532   7.126324   8.470968   2.405117
    18  C    5.490149   8.199826   7.954367   9.124565   3.545260
    19  C    5.061056   8.263663   7.844871   9.377449   2.962857
    20  C    6.746275   9.562801   9.266262  10.497939   4.704657
    21  H    5.491501   7.851557   7.706800   8.670983   3.813311
    22  C    6.406005   9.621063   9.176677  10.721845   4.287097
    23  H    4.696298   7.965497   7.501378   9.134772   2.787094
    24  C    7.145298  10.210255   9.821653  11.234278   5.010654
    25  H    7.576462  10.225693   9.971915  11.088689   5.612148
    26  H    7.031009  10.322951   9.824577  11.464671   4.981047
    27  H    8.202990  11.286309  10.878820  12.307628   6.066320
    28  C    3.668723   4.814637   4.830915   5.431738   3.513778
    29  C    3.571522   4.658157   4.905938   5.323655   3.433230
    30  C    4.186064   4.243329   4.837903   4.670634   4.559812
    31  C    4.789736   3.979374   4.693987   4.065720   5.501103
    32  C    4.862645   4.144479   4.600454   4.185299   5.562804
    33  C    4.326795   4.560868   4.664755   4.900125   4.661323
    34  H    3.733309   5.496011   5.290647   6.222260   3.090766
    35  H    4.589635   4.561950   5.285127   4.983420   4.955435
    36  H    5.545369   4.133895   5.064602   3.949987   6.432025
    37  H    4.825053   5.103972   5.024180   5.390120   5.115466
    38  S    3.812367   5.745841   5.880114   6.599927   2.885431
    39  C    5.977967   4.587655   5.082889   4.247018   6.892559
    40  H    6.553833   4.712701   5.431547   4.149298   7.590581
    41  H    6.750122   5.636258   6.037647   5.315216   7.440627
    42  H    5.782345   4.186468   4.527580   3.795275   6.912063
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499224   0.000000
    18  C    2.524728   1.399405   0.000000
    19  C    2.513662   1.397745   2.404216   0.000000
    20  C    3.801441   2.423490   1.389131   2.776552   0.000000
    21  H    2.731544   2.152917   1.084848   3.389550   2.144621
    22  C    3.796652   2.424861   2.778113   1.391546   2.404344
    23  H    2.706883   2.146714   3.386663   1.084483   3.860996
    24  C    4.304789   2.806168   2.412723   2.411840   1.392863
    25  H    4.667061   3.402448   2.144128   3.861459   1.084929
    26  H    4.659135   3.403452   3.862973   2.146541   3.390332
    27  H    5.389437   3.890868   3.395811   3.396170   2.153337
    28  C    3.171897   4.148282   4.182279   5.456907   5.482618
    29  C    2.840644   3.984334   4.200608   5.259668   5.563994
    30  C    4.064011   5.268576   5.500963   6.491717   6.843912
    31  C    5.182825   6.391477   6.528067   7.652849   7.854099
    32  C    5.388837   6.515550   6.542113   7.807444   7.823042
    33  C    4.511976   5.504510   5.469655   6.795011   6.709763
    34  H    2.778822   3.493994   3.451419   4.772647   4.684982
    35  H    4.384443   5.572270   5.896230   6.696311   7.210433
    36  H    6.127118   7.362661   7.522439   8.596759   8.843320
    37  H    5.094578   5.947322   5.820380   7.196594   6.956072
    38  S    1.807871   2.750933   3.188126   3.902295   4.506192
    39  C    6.830557   7.942785   7.920679   9.226911   9.158287
    40  H    7.486558   8.656136   8.669216   9.938986   9.931790
    41  H    7.293224   8.259929   8.060436   9.583353   9.208402
    42  H    7.058512   8.218717   8.305624   9.432654   9.550390
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862944   0.000000
    23  H    4.285313   2.150244   0.000000
    24  C    3.393062   1.390473   3.394099   0.000000
    25  H    2.462951   3.389641   4.945905   2.152184   0.000000
    26  H    4.947805   1.084927   2.471363   2.150566   4.290148
    27  H    4.287889   2.152115   4.291585   1.084701   2.482350
    28  C    3.464220   6.510514   5.819717   6.526299   5.854568
    29  C    3.571984   6.403175   5.527292   6.536240   6.030137
    30  C    4.835642   7.664263   6.668269   7.821809   7.264962
    31  C    5.760001   8.813129   7.843291   8.906730   8.184695
    32  C    5.722892   8.911161   8.065908   8.922975   8.085010
    33  C    4.678458   7.831426   7.129868   7.799215   6.975360
    34  H    2.820577   5.732302   5.226423   5.700611   5.073588
    35  H    5.324452   7.878569   6.795917   8.108382   7.674453
    36  H    6.755018   9.775091   8.739705   9.890077   9.162871
    37  H    5.042198   8.146790   7.573339   8.045662   7.150762
    38  S    2.906854   5.037283   4.171420   5.289596   5.141611
    39  C    7.068677  10.312142   9.478407  10.286184   9.350349
    40  H    7.810016  11.060316  10.150649  11.062015  10.130416
    41  H    7.138186  10.570469   9.940382  10.406828   9.278246
    42  H    7.532055  10.549108   9.608992  10.606407   9.804208
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482215   0.000000
    28  C    7.502110   7.524647   0.000000
    29  C    7.365892   7.570611   1.395229   0.000000
    30  C    8.600570   8.849381   2.405791   1.391989   0.000000
    31  C    9.771257   9.920392   2.773999   2.411829   1.391196
    32  C    9.892392   9.909510   2.428653   2.811908   2.425928
    33  C    8.819350   8.766010   1.386803   2.408800   2.770049
    34  H    6.725660   6.675108   1.084729   2.154837   3.391762
    35  H    8.764283   9.130581   3.392693   2.152550   1.084998
    36  H   10.717420  10.903093   3.859600   3.389453   2.141249
    37  H    9.125286   8.960938   2.137877   3.388156   3.856086
    38  S    5.952748   6.331259   2.792073   1.781899   2.728923
    39  C   11.293026  11.248522   3.804143   4.316142   3.811004
    40  H   12.037149  12.038059   4.583837   4.827481   4.024350
    41  H   11.583731  11.313826   4.140981   4.825447   4.471152
    42  H   11.488218  11.579515   4.157797   4.801249   4.421266
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393163   0.000000
    33  C    2.392167   1.398306   0.000000
    34  H    3.858689   3.406835   2.144504   0.000000
    35  H    2.146450   3.402467   3.854666   4.293967   0.000000
    36  H    1.085685   2.148302   3.381069   4.944301   2.457027
    37  H    3.379476   2.151392   1.086094   2.456450   4.940640
    38  S    4.034543   4.592435   4.072754   2.953202   2.848745
    39  C    2.528860   1.504467   2.521178   4.665140   4.673633
    40  H    2.635409   2.156162   3.428317   5.536175   4.694651
    41  H    3.272883   2.155079   2.817478   4.877649   5.374342
    42  H    3.227294   2.151544   2.853682   4.908210   5.298404
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283614   0.000000
    38  S    4.869476   4.929677   0.000000
    39  C    2.737263   2.719438   6.096845   0.000000
    40  H    2.386521   3.777834   6.568568   1.092084   0.000000
    41  H    3.533068   2.732773   6.577195   1.094168   1.771390
    42  H    3.461758   2.810896   6.562130   1.094383   1.768652
                   41         42
    41  H    0.000000
    42  H    1.763073   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.783966   -1.713346    2.873644
      2          6           0       -3.108897   -1.295253    2.817298
      3          6           0       -3.670243   -0.931754    1.599684
      4          6           0       -2.931234   -0.969198    0.416698
      5          6           0       -1.596921   -1.357073    0.511350
      6          6           0       -1.019153   -1.745238    1.713054
      7          1           0       -1.339543   -2.013039    3.816407
      8          1           0       -3.707813   -1.262579    3.721033
      9          1           0       -4.704552   -0.612957    1.538554
     10          1           0        0.015425   -2.062853    1.751063
     11         53           0       -0.321788   -1.372602   -1.217448
     12          6           0       -3.613572   -0.634291   -0.915106
     13          8           0       -3.017221   -1.058856   -1.936293
     14          8           0       -4.686102   -0.009237   -0.861488
     15          6           0        1.753829   -0.989338   -0.863273
     16          6           0        2.241255   -0.226852    0.127182
     17          6           0        3.727595   -0.030801    0.121633
     18          6           0        4.288512    1.248735    0.202222
     19          6           0        4.584172   -1.128795    0.001731
     20          6           0        5.665030    1.424978    0.140408
     21          1           0        3.640186    2.112668    0.303155
     22          6           0        5.963479   -0.952928   -0.052891
     23          1           0        4.161945   -2.126767   -0.041612
     24          6           0        6.509095    0.324309    0.013326
     25          1           0        6.080568    2.425892    0.191117
     26          1           0        6.611974   -1.818267   -0.140687
     27          1           0        7.584147    0.462834   -0.027316
     28          6           0        0.273478    2.177786   -0.510393
     29          6           0        0.135767    1.578225    0.741895
     30          6           0       -1.041785    1.762914    1.460849
     31          6           0       -2.069946    2.535442    0.930274
     32          6           0       -1.957781    3.119656   -0.329495
     33          6           0       -0.767394    2.927422   -1.037510
     34          1           0        1.184641    2.040626   -1.082761
     35          1           0       -1.172026    1.285336    2.426342
     36          1           0       -2.985205    2.660959    1.500587
     37          1           0       -0.653030    3.373501   -2.021144
     38         16           0        1.442621    0.634594    1.501406
     39          6           0       -3.081302    3.922367   -0.926803
     40          1           0       -3.915122    4.018304   -0.228099
     41          1           0       -2.745277    4.927438   -1.199057
     42          1           0       -3.456994    3.446238   -1.837754
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2608356           0.1130419           0.1021217
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3362.2457788003 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3362.2089163182 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3362.2035459969 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.09D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.57D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999995   -0.003038   -0.000541   -0.000375 Ang=  -0.36 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38256123.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.12D-14 for    569.
 Iteration    1 A*A^-1 deviation from orthogonality  is 8.11D-15 for   2549    410.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.07D-14 for    569.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.19D-14 for   2605   2549.
 Error on total polarization charges =  0.06480
 SCF Done:  E(RwB97XD) =  -8316.25175340     A.U. after   14 cycles
            NFock= 14  Conv=0.86D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000008169    0.000009335   -0.000003548
      2        6          -0.000014802    0.000007502   -0.000006457
      3        6           0.000007417   -0.000013037    0.000002056
      4        6           0.000027886    0.000079596   -0.000014176
      5        6          -0.000011541   -0.000065189   -0.000019879
      6        6           0.000018216    0.000033995    0.000018770
      7        1          -0.000004698   -0.000003423   -0.000005553
      8        1          -0.000006132   -0.000005211   -0.000006327
      9        1          -0.000000923    0.000003396   -0.000002822
     10        1          -0.000003247    0.000012411   -0.000007917
     11       53          -0.000000809    0.000051347   -0.000052740
     12        6          -0.000015917   -0.000045193   -0.000017705
     13        8          -0.000010468    0.000016913   -0.000017891
     14        8          -0.000017635    0.000067508    0.000027623
     15        6          -0.000009756    0.000035489    0.000014853
     16        6           0.000039721   -0.000022862    0.000058328
     17        6           0.000008552   -0.000021266   -0.000001903
     18        6          -0.000004300    0.000003367    0.000004420
     19        6           0.000001098   -0.000004463    0.000000042
     20        6          -0.000000385   -0.000003507    0.000006320
     21        1          -0.000003503   -0.000000241   -0.000004614
     22        6           0.000001397   -0.000007500    0.000005431
     23        1           0.000002629   -0.000001326   -0.000002789
     24        6          -0.000001946   -0.000001409   -0.000004502
     25        1           0.000000133   -0.000004812    0.000007288
     26        1           0.000001368   -0.000002804    0.000005118
     27        1           0.000000637   -0.000004895    0.000004553
     28        6          -0.000051356   -0.000011017   -0.000118321
     29        6          -0.000051194    0.000002712    0.000161387
     30        6           0.000068778   -0.000016430   -0.000022232
     31        6           0.000005355    0.000045702   -0.000014548
     32        6          -0.000036813   -0.000100255    0.000153830
     33        6           0.000056578   -0.000000458   -0.000016518
     34        1           0.000005116   -0.000000659    0.000004166
     35        1           0.000026290    0.000016298    0.000007427
     36        1           0.000005899   -0.000005009   -0.000013699
     37        1           0.000002434    0.000009565    0.000000300
     38       16          -0.000031261   -0.000055139   -0.000025909
     39        6          -0.000024075   -0.000050965   -0.000023042
     40        1           0.000040281    0.000018658    0.000004202
     41        1          -0.000008212    0.000019939   -0.000045195
     42        1          -0.000002641    0.000013335   -0.000037827
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000161387 RMS     0.000033946

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000485461 RMS     0.000076229
 Search for a local minimum.
 Step number  27 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   18   19   20   21
                                                     22   23   24   25   26
                                                     27
 DE=  1.06D-05 DEPred=-2.49D-05 R=-4.28D-01
 Trust test=-4.28D-01 RLast= 1.59D-01 DXMaxT set to 5.00D-02
 ITU= -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1
 ITU=  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00008   0.00511   0.00575   0.00782   0.01449
     Eigenvalues ---    0.01692   0.01724   0.01755   0.01770   0.01803
     Eigenvalues ---    0.01859   0.01875   0.01926   0.02078   0.02150
     Eigenvalues ---    0.02276   0.02338   0.02349   0.02407   0.02444
     Eigenvalues ---    0.02497   0.02549   0.02629   0.02690   0.02744
     Eigenvalues ---    0.02805   0.02840   0.02874   0.02912   0.02958
     Eigenvalues ---    0.02970   0.03554   0.04470   0.05690   0.05925
     Eigenvalues ---    0.06913   0.08542   0.10543   0.10695   0.11134
     Eigenvalues ---    0.11164   0.11201   0.11379   0.11562   0.11722
     Eigenvalues ---    0.11814   0.12136   0.12231   0.12234   0.12274
     Eigenvalues ---    0.12470   0.12571   0.12920   0.13691   0.14360
     Eigenvalues ---    0.14528   0.15786   0.17141   0.17995   0.18520
     Eigenvalues ---    0.18721   0.18797   0.19060   0.19266   0.19420
     Eigenvalues ---    0.19502   0.19538   0.19901   0.20423   0.20825
     Eigenvalues ---    0.21923   0.22743   0.24406   0.25682   0.26962
     Eigenvalues ---    0.28088   0.28990   0.30001   0.31543   0.32322
     Eigenvalues ---    0.33052   0.33713   0.34284   0.34715   0.35751
     Eigenvalues ---    0.36022   0.36077   0.36104   0.36156   0.36186
     Eigenvalues ---    0.36247   0.36269   0.36293   0.36314   0.36443
     Eigenvalues ---    0.36528   0.37010   0.39648   0.40729   0.41191
     Eigenvalues ---    0.42249   0.42497   0.42748   0.43022   0.45599
     Eigenvalues ---    0.47306   0.47692   0.47785   0.48008   0.48063
     Eigenvalues ---    0.48536   0.51572   0.51649   0.51967   0.54211
     Eigenvalues ---    0.56273   0.68702   0.79917   1.18971   3.64636
 Eigenvalue     1 is   8.03D-05 Eigenvector:
                          D92       D91       D90       D95       D94
   1                   -0.42186  -0.42095  -0.40610  -0.39616  -0.39525
                          D93       D77       D76       D31       D29
   1                   -0.38040  -0.07526  -0.07415  -0.03854   0.03737
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    27   26   25   24   23   22   21   20   19   18
 RFO step:  Lambda=-7.04875776D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 RFO-DIIS uses    5 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=F Rises=T En-DIIS coefs:    1.00000    0.00000    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Maximum step size (   0.050) exceeded in Quadratic search.
    -- Step size scaled by   0.806
 Iteration  1 RMS(Cart)=  0.07723119 RMS(Int)=  0.00605211
 Iteration  2 RMS(Cart)=  0.00657413 RMS(Int)=  0.00005524
 Iteration  3 RMS(Cart)=  0.00007332 RMS(Int)=  0.00000418
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000418
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62762  -0.00000   0.00000   0.00011   0.00011   2.62773
    R2        2.62728  -0.00000   0.00000  -0.00018  -0.00018   2.62710
    R3        2.04940   0.00000   0.00000   0.00004   0.00004   2.04943
    R4        2.62517  -0.00001   0.00000  -0.00009  -0.00009   2.62508
    R5        2.04973   0.00000   0.00000   0.00003   0.00003   2.04975
    R6        2.63682   0.00001   0.00000   0.00010   0.00010   2.63693
    R7        2.04856  -0.00000   0.00000  -0.00000  -0.00000   2.04855
    R8        2.63195   0.00003   0.00000  -0.00039  -0.00039   2.63156
    R9        2.89779   0.00003   0.00000  -0.00012  -0.00012   2.89766
   R10        2.62432  -0.00001   0.00000   0.00010   0.00010   2.62442
   R11        4.05959  -0.00002   0.00000  -0.00010  -0.00010   4.05949
   R12        2.04639  -0.00000   0.00000  -0.00012  -0.00012   2.04627
   R13        4.04442  -0.00001   0.00000  -0.00507  -0.00507   4.03935
   R14        2.37438   0.00001   0.00000  -0.00002  -0.00002   2.37436
   R15        2.34805   0.00005   0.00000  -0.00003  -0.00003   2.34802
   R16        2.53531  -0.00001   0.00000  -0.00051  -0.00051   2.53480
   R17        2.83312  -0.00000   0.00000   0.00019   0.00019   2.83332
   R18        3.41638  -0.00001   0.00000  -0.00204  -0.00204   3.41434
   R19        2.64449   0.00000   0.00000  -0.00013  -0.00013   2.64436
   R20        2.64135   0.00000   0.00000  -0.00026  -0.00026   2.64109
   R21        2.62508  -0.00001   0.00000  -0.00007  -0.00007   2.62501
   R22        2.05007   0.00000   0.00000   0.00011   0.00011   2.05018
   R23        2.62964   0.00000   0.00000   0.00009   0.00009   2.62974
   R24        2.04938  -0.00000   0.00000   0.00004   0.00004   2.04942
   R25        2.63213  -0.00000   0.00000   0.00012   0.00012   2.63225
   R26        2.05022   0.00000   0.00000  -0.00003  -0.00003   2.05019
   R27        2.62761   0.00000   0.00000  -0.00009  -0.00009   2.62752
   R28        2.05021  -0.00000   0.00000  -0.00001  -0.00001   2.05020
   R29        2.04979  -0.00000   0.00000  -0.00000  -0.00000   2.04979
   R30        2.63660   0.00003   0.00000  -0.00084  -0.00085   2.63575
   R31        2.62068  -0.00005   0.00000   0.00085   0.00085   2.62152
   R32        2.04984   0.00000   0.00000  -0.00000  -0.00000   2.04984
   R33        2.63048  -0.00008   0.00000   0.00099   0.00099   2.63147
   R34        3.36730  -0.00006   0.00000  -0.00097  -0.00097   3.36633
   R35        2.62898  -0.00000   0.00000  -0.00086  -0.00086   2.62812
   R36        2.05035  -0.00001   0.00000  -0.00001  -0.00001   2.05034
   R37        2.63270  -0.00005   0.00000   0.00090   0.00090   2.63360
   R38        2.05165  -0.00001   0.00000   0.00001   0.00001   2.05166
   R39        2.64242   0.00005   0.00000  -0.00098  -0.00097   2.64144
   R40        2.84303   0.00002   0.00000   0.00036   0.00036   2.84339
   R41        2.05242   0.00001   0.00000  -0.00001  -0.00001   2.05241
   R42        2.06374  -0.00003   0.00000   0.00010   0.00010   2.06384
   R43        2.06768   0.00001   0.00000  -0.00146  -0.00146   2.06622
   R44        2.06808   0.00004   0.00000   0.00122   0.00122   2.06930
    A1        2.09122  -0.00000   0.00000  -0.00013  -0.00013   2.09108
    A2        2.10459   0.00000   0.00000   0.00007   0.00007   2.10466
    A3        2.08738  -0.00000   0.00000   0.00006   0.00006   2.08744
    A4        2.09351   0.00000   0.00000   0.00017   0.00017   2.09368
    A5        2.09605  -0.00000   0.00000  -0.00015  -0.00015   2.09590
    A6        2.09357   0.00000   0.00000  -0.00003  -0.00003   2.09354
    A7        2.12007   0.00002   0.00000  -0.00006  -0.00006   2.12001
    A8        2.10821  -0.00001   0.00000  -0.00019  -0.00019   2.10802
    A9        2.05489  -0.00001   0.00000   0.00025   0.00025   2.05514
   A10        2.04570  -0.00003   0.00000  -0.00020  -0.00021   2.04549
   A11        2.08840  -0.00006   0.00000  -0.00031  -0.00032   2.08808
   A12        2.14855   0.00009   0.00000   0.00030   0.00029   2.14884
   A13        2.13557   0.00001   0.00000   0.00037   0.00037   2.13595
   A14        2.11295   0.00002   0.00000   0.00080   0.00080   2.11375
   A15        2.03465  -0.00003   0.00000  -0.00119  -0.00119   2.03346
   A16        2.07953   0.00000   0.00000  -0.00016  -0.00016   2.07937
   A17        2.09785   0.00001   0.00000   0.00031   0.00031   2.09816
   A18        2.10578  -0.00001   0.00000  -0.00015  -0.00015   2.10563
   A19        2.02772  -0.00012   0.00000   0.00075   0.00075   2.02847
   A20        2.00521   0.00004   0.00000   0.00028   0.00028   2.00549
   A21        2.04483  -0.00003   0.00000  -0.00064  -0.00064   2.04419
   A22        2.23285  -0.00001   0.00000   0.00034   0.00034   2.23319
   A23        2.18498  -0.00020   0.00000   0.00556   0.00556   2.19054
   A24        2.01725   0.00004   0.00000  -0.00040  -0.00040   2.01686
   A25        2.30700  -0.00010   0.00000   0.00185   0.00185   2.30885
   A26        1.95893   0.00006   0.00000  -0.00145  -0.00145   1.95748
   A27        2.11383  -0.00005   0.00000  -0.00133  -0.00133   2.11250
   A28        2.10036   0.00005   0.00000   0.00082   0.00082   2.10118
   A29        2.06867   0.00001   0.00000   0.00051   0.00051   2.06918
   A30        2.10671   0.00000   0.00000  -0.00021  -0.00021   2.10650
   A31        2.08744  -0.00000   0.00000  -0.00013  -0.00013   2.08732
   A32        2.08897   0.00000   0.00000   0.00033   0.00033   2.08930
   A33        2.10776  -0.00001   0.00000  -0.00034  -0.00034   2.10742
   A34        2.08027   0.00001   0.00000   0.00041   0.00041   2.08068
   A35        2.09514   0.00000   0.00000  -0.00008  -0.00008   2.09506
   A36        2.09936  -0.00000   0.00000  -0.00013  -0.00013   2.09923
   A37        2.08806  -0.00000   0.00000   0.00007   0.00007   2.08813
   A38        2.09577   0.00000   0.00000   0.00006   0.00006   2.09583
   A39        2.09805   0.00000   0.00000   0.00001   0.00001   2.09806
   A40        2.08846   0.00000   0.00000  -0.00001  -0.00001   2.08845
   A41        2.09665  -0.00000   0.00000   0.00000   0.00000   2.09666
   A42        2.08567   0.00000   0.00000   0.00016   0.00016   2.08583
   A43        2.09798  -0.00000   0.00000  -0.00008  -0.00008   2.09790
   A44        2.09952  -0.00000   0.00000  -0.00008  -0.00008   2.09944
   A45        2.09366  -0.00004   0.00000  -0.00011  -0.00011   2.09355
   A46        2.09691   0.00002   0.00000  -0.00004  -0.00005   2.09686
   A47        2.09237   0.00002   0.00000   0.00021   0.00021   2.09258
   A48        2.08296   0.00004   0.00000  -0.00028  -0.00028   2.08268
   A49        2.13856   0.00006   0.00000   0.00412   0.00412   2.14268
   A50        2.06070  -0.00010   0.00000  -0.00386  -0.00385   2.05684
   A51        2.09658   0.00000   0.00000   0.00015   0.00015   2.09673
   A52        2.09757  -0.00002   0.00000   0.00030   0.00030   2.09787
   A53        2.08873   0.00002   0.00000  -0.00039  -0.00039   2.08834
   A54        2.11557  -0.00002   0.00000   0.00022   0.00023   2.11579
   A55        2.07933   0.00001   0.00000  -0.00006  -0.00006   2.07927
   A56        2.08794   0.00001   0.00000  -0.00012  -0.00012   2.08781
   A57        2.05867   0.00002   0.00000  -0.00059  -0.00060   2.05806
   A58        2.12072   0.00008   0.00000   0.00046   0.00043   2.12115
   A59        2.10374  -0.00010   0.00000  -0.00001  -0.00005   2.10369
   A60        2.11859  -0.00000   0.00000   0.00059   0.00059   2.11919
   A61        2.07970   0.00000   0.00000  -0.00064  -0.00064   2.07906
   A62        2.08489  -0.00000   0.00000   0.00005   0.00005   2.08494
   A63        1.82588  -0.00018   0.00000   0.00596   0.00596   1.83183
   A64        1.94233  -0.00002   0.00000  -0.00005  -0.00006   1.94226
   A65        1.93858   0.00003   0.00000   0.00443   0.00442   1.94301
   A66        1.93340  -0.00000   0.00000  -0.00389  -0.00389   1.92951
   A67        1.88912   0.00000   0.00000   0.00360   0.00359   1.89271
   A68        1.88459   0.00002   0.00000  -0.00442  -0.00444   1.88015
   A69        1.87334  -0.00003   0.00000   0.00027   0.00028   1.87362
    D1        0.01817  -0.00001   0.00000   0.00094   0.00094   0.01911
    D2       -3.13476   0.00000   0.00000  -0.00011  -0.00011  -3.13487
    D3       -3.12618  -0.00001   0.00000   0.00058   0.00058  -3.12560
    D4        0.00407  -0.00000   0.00000  -0.00047  -0.00047   0.00361
    D5       -0.00062  -0.00001   0.00000  -0.00041  -0.00041  -0.00103
    D6        3.13374  -0.00001   0.00000   0.00020   0.00021   3.13394
    D7       -3.13948  -0.00001   0.00000  -0.00006  -0.00006  -3.13954
    D8       -0.00513  -0.00001   0.00000   0.00056   0.00056  -0.00457
    D9       -0.00490   0.00001   0.00000  -0.00091  -0.00091  -0.00581
   D10        3.13118   0.00002   0.00000  -0.00132  -0.00132   3.12986
   D11       -3.13517   0.00000   0.00000   0.00014   0.00014  -3.13503
   D12        0.00090   0.00001   0.00000  -0.00027  -0.00027   0.00063
   D13       -0.02513   0.00001   0.00000   0.00034   0.00034  -0.02479
   D14        3.08231   0.00003   0.00000  -0.00635  -0.00634   3.07596
   D15        3.12182   0.00000   0.00000   0.00074   0.00074   3.12256
   D16       -0.05393   0.00002   0.00000  -0.00595  -0.00595  -0.05987
   D17        0.04356  -0.00003   0.00000   0.00021   0.00021   0.04377
   D18       -3.09289   0.00004   0.00000   0.00334   0.00334  -3.08955
   D19       -3.06260  -0.00005   0.00000   0.00716   0.00716  -3.05544
   D20        0.08414   0.00002   0.00000   0.01029   0.01029   0.09443
   D21       -2.79435  -0.00001   0.00000   0.00446   0.00446  -2.78988
   D22        0.32338   0.00005   0.00000   0.00343   0.00343   0.32681
   D23        0.31098   0.00001   0.00000  -0.00264  -0.00264   0.30834
   D24       -2.85448   0.00007   0.00000  -0.00367  -0.00367  -2.85815
   D25       -0.03127   0.00003   0.00000  -0.00018  -0.00018  -0.03144
   D26        3.11759   0.00003   0.00000  -0.00080  -0.00080   3.11680
   D27        3.10539  -0.00003   0.00000  -0.00317  -0.00316   3.10223
   D28       -0.02893  -0.00003   0.00000  -0.00379  -0.00378  -0.03272
   D29        2.61052  -0.00012   0.00000  -0.02227  -0.02227   2.58825
   D30       -0.52621  -0.00006   0.00000  -0.01932  -0.01932  -0.54553
   D31       -0.51905   0.00029   0.00000   0.02416   0.02416  -0.49489
   D32       -3.07407   0.00044   0.00000   0.00201   0.00201  -3.07206
   D33        0.06635   0.00036   0.00000   0.00648   0.00648   0.07283
   D34        2.24930  -0.00005   0.00000  -0.01045  -0.01045   2.23885
   D35       -0.86446  -0.00004   0.00000  -0.01032  -0.01032  -0.87479
   D36       -0.89135   0.00002   0.00000  -0.01402  -0.01402  -0.90537
   D37        2.27807   0.00003   0.00000  -0.01390  -0.01390   2.26418
   D38       -0.89310   0.00049   0.00000   0.00077   0.00077  -0.89233
   D39        2.24734   0.00041   0.00000   0.00513   0.00513   2.25247
   D40       -3.09454   0.00001   0.00000  -0.00010  -0.00010  -3.09465
   D41        0.03532   0.00000   0.00000  -0.00068  -0.00068   0.03465
   D42        0.01971  -0.00000   0.00000  -0.00022  -0.00022   0.01949
   D43       -3.13361  -0.00001   0.00000  -0.00079  -0.00079  -3.13440
   D44        3.10089  -0.00001   0.00000   0.00044   0.00044   3.10133
   D45       -0.04826  -0.00001   0.00000   0.00057   0.00057  -0.04769
   D46       -0.01358   0.00000   0.00000   0.00059   0.00059  -0.01300
   D47        3.12045   0.00000   0.00000   0.00072   0.00072   3.12117
   D48       -0.01380   0.00000   0.00000  -0.00022  -0.00022  -0.01402
   D49        3.12721  -0.00000   0.00000  -0.00028  -0.00028   3.12693
   D50        3.13953   0.00001   0.00000   0.00036   0.00036   3.13988
   D51       -0.00265   0.00000   0.00000   0.00030   0.00030  -0.00235
   D52        0.00150  -0.00000   0.00000  -0.00051  -0.00051   0.00099
   D53        3.13588  -0.00000   0.00000  -0.00053  -0.00053   3.13535
   D54       -3.13247  -0.00001   0.00000  -0.00064  -0.00064  -3.13312
   D55        0.00191  -0.00000   0.00000  -0.00066  -0.00066   0.00125
   D56        0.00135  -0.00000   0.00000   0.00031   0.00031   0.00166
   D57       -3.13355  -0.00000   0.00000   0.00007   0.00007  -3.13348
   D58       -3.13966   0.00000   0.00000   0.00037   0.00037  -3.13929
   D59        0.00863   0.00000   0.00000   0.00013   0.00013   0.00876
   D60        0.00476   0.00000   0.00000   0.00006   0.00006   0.00481
   D61        3.13965   0.00000   0.00000   0.00029   0.00029   3.13994
   D62       -3.12959   0.00000   0.00000   0.00007   0.00007  -3.12952
   D63        0.00531  -0.00000   0.00000   0.00030   0.00030   0.00561
   D64       -0.02151  -0.00002   0.00000  -0.00001  -0.00001  -0.02152
   D65       -3.11471  -0.00015   0.00000   0.00033   0.00033  -3.11438
   D66       -3.13918   0.00003   0.00000  -0.00276  -0.00276   3.14125
   D67        0.05081  -0.00010   0.00000  -0.00242  -0.00242   0.04839
   D68        0.01908  -0.00000   0.00000  -0.00182  -0.00183   0.01726
   D69       -3.12251   0.00003   0.00000  -0.00225  -0.00225  -3.12476
   D70        3.13681  -0.00005   0.00000   0.00092   0.00092   3.13773
   D71       -0.00478  -0.00002   0.00000   0.00049   0.00049  -0.00429
   D72        0.00313   0.00001   0.00000   0.00053   0.00053   0.00366
   D73        3.11827  -0.00001   0.00000   0.00322   0.00323   3.12150
   D74        3.09848   0.00014   0.00000   0.00042   0.00043   3.09890
   D75       -0.06956   0.00011   0.00000   0.00312   0.00312  -0.06644
   D76       -0.63503   0.00026   0.00000   0.04631   0.04631  -0.58872
   D77        2.55437   0.00013   0.00000   0.04656   0.04656   2.60093
   D78        0.01836   0.00002   0.00000   0.00078   0.00078   0.01914
   D79        3.13132  -0.00003   0.00000   0.00253   0.00253   3.13385
   D80       -3.09692   0.00005   0.00000  -0.00191  -0.00191  -3.09883
   D81        0.01604  -0.00000   0.00000  -0.00016  -0.00016   0.01588
   D82       -0.02073  -0.00004   0.00000  -0.00253  -0.00253  -0.02326
   D83        3.10950  -0.00007   0.00000  -0.01629  -0.01629   3.09320
   D84       -3.13355   0.00001   0.00000  -0.00428  -0.00428  -3.13784
   D85       -0.00332  -0.00002   0.00000  -0.01805  -0.01805  -0.02137
   D86        0.00200   0.00003   0.00000   0.00306   0.00306   0.00506
   D87       -3.13959  -0.00000   0.00000   0.00348   0.00348  -3.13611
   D88       -3.12835   0.00006   0.00000   0.01668   0.01668  -3.11167
   D89        0.01324   0.00002   0.00000   0.01711   0.01710   0.03035
   D90        0.06137   0.00003   0.00000   0.19309   0.19309   0.25446
   D91        2.16747   0.00004   0.00000   0.20064   0.20065   2.36811
   D92       -2.03548   0.00002   0.00000   0.20132   0.20131  -1.83417
   D93       -3.09187   0.00000   0.00000   0.17896   0.17896  -2.91291
   D94       -0.98578   0.00002   0.00000   0.18652   0.18652  -0.79926
   D95        1.09446  -0.00001   0.00000   0.18720   0.18719   1.28165
         Item               Value     Threshold  Converged?
 Maximum Force            0.000485     0.000450     NO 
 RMS     Force            0.000076     0.000300     YES
 Maximum Displacement     0.473941     0.001800     NO 
 RMS     Displacement     0.078594     0.001200     NO 
 Predicted change in Energy=-4.421317D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.354739   -2.980656    2.161845
      2          6           0       -2.706892   -2.689005    2.303986
      3          6           0       -3.378682   -2.005875    1.298139
      4          6           0       -2.725286   -1.592417    0.136558
      5          6           0       -1.363345   -1.866486    0.040483
      6          6           0       -0.674547   -2.566819    1.022223
      7          1           0       -0.823737   -3.526389    2.934103
      8          1           0       -3.240514   -3.004296    3.194141
      9          1           0       -4.435161   -1.781091    1.390246
     10          1           0        0.380078   -2.784203    0.907976
     11         53           0       -0.214187   -1.203159   -1.648941
     12          6           0       -3.525328   -0.918141   -0.984395
     13          8           0       -2.974952   -0.939220   -2.113697
     14          8           0       -4.634995   -0.446829   -0.683803
     15          6           0        1.835200   -0.728657   -1.269601
     16          6           0        2.330350   -0.290640   -0.102463
     17          6           0        3.787378    0.062903   -0.109895
     18          6           0        4.231510    1.302239    0.364372
     19          6           0        4.729427   -0.832044   -0.624591
     20          6           0        5.576422    1.644348    0.303035
     21          1           0        3.515544    2.007143    0.773670
     22          6           0        6.077843   -0.492404   -0.678979
     23          1           0        4.399509   -1.803037   -0.977411
     24          6           0        6.506113    0.747610   -0.218294
     25          1           0        5.900060    2.615236    0.663138
     26          1           0        6.794825   -1.202932   -1.076645
     27          1           0        7.557050    1.013085   -0.258666
     28          6           0        0.068603    1.906621    0.196355
     29          6           0        0.124321    0.944200    1.204349
     30          6           0       -0.973178    0.771400    2.043829
     31          6           0       -2.112801    1.549864    1.872312
     32          6           0       -2.194250    2.496790    0.853031
     33          6           0       -1.082074    2.661738    0.022565
     34          1           0        0.916042    2.052538   -0.464849
     35          1           0       -0.952260    0.014176    2.820604
     36          1           0       -2.961783    1.396511    2.531432
     37          1           0       -1.116468    3.396425   -0.776587
     38         16           0        1.576275   -0.038428    1.519959
     39          6           0       -3.445979    3.299358    0.622710
     40          1           0       -4.124987    3.228197    1.475145
     41          1           0       -3.215906    4.354365    0.450838
     42          1           0       -3.980139    2.933539   -0.260430
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390534   0.000000
     3  C    2.406768   1.389134   0.000000
     4  C    2.812010   2.429113   1.395402   0.000000
     5  C    2.396169   2.757735   2.379645   1.392562   0.000000
     6  C    1.390201   2.405883   2.775451   2.437087   1.388784
     7  H    1.084514   2.155118   3.393536   3.896460   3.379273
     8  H    2.149963   1.084683   2.147267   3.407004   3.842386
     9  H    3.394602   2.155491   1.084047   2.128615   3.356367
    10  H    2.149505   3.389291   3.858277   3.414488   2.152736
    11  I    4.356885   4.903769   4.398143   3.105664   2.148190
    12  C    4.343300   3.823512   2.532713   1.533378   2.573695
    13  O    5.007276   4.759152   3.597413   2.356405   2.845627
    14  O    5.027731   4.203786   2.817276   2.373257   3.639191
    15  C    5.198273   6.102794   5.950558   4.849887   3.638910
    16  C    5.093443   6.075933   6.123460   5.226013   4.018346
    17  C    6.392607   7.454889   7.590442   6.724256   5.502282
    18  C    7.265003   8.236113   8.350482   7.538431   6.438022
    19  C    7.028359   8.205102   8.415236   7.531949   6.215646
    20  C    8.537378   9.560075   9.721535   8.911942   7.781726
    21  H    7.108082   7.944456   7.994356   7.232614   6.272649
    22  C    8.336963   9.533872   9.778827   8.908996   7.601119
    23  H    6.659811   7.877401   8.106758   7.214430   5.852403
    24  C    9.019868  10.151438  10.372580   9.529973   8.296314
    25  H    9.283977  10.242411  10.385227   9.611359   8.557487
    26  H    8.947821  10.194102  10.477813   9.605003   8.260993
    27  H   10.061253  11.208085  11.451113  10.614673   9.378425
    28  C    5.456605   5.767605   5.329665   4.478020   4.038702
    29  C    4.302199   4.735520   4.580696   3.961675   3.386398
    30  C    3.773254   3.879156   3.749101   3.506451   3.335277
    31  C    4.602619   4.302011   3.817775   3.641690   3.948256
    32  C    5.693873   5.409302   4.677071   4.185326   4.515398
    33  C    6.040487   6.039485   5.356129   4.561905   4.536987
    34  H    6.114656   6.578323   6.166320   5.187163   4.561767
    35  H    3.092729   3.263865   3.505143   3.595673   3.381561
    36  H    4.677476   4.099773   3.642945   3.837323   4.405336
    37  H    7.025548   7.003702   6.213449   5.320778   5.331678
    38  S    4.202329   5.097625   5.335883   4.778296   3.764573
    39  C    6.795646   6.263659   5.348479   4.968421   5.600205
    40  H    6.833424   6.140948   5.289973   5.195122   5.969985
    41  H    7.758480   7.300843   6.418494   5.975257   6.503796
    42  H    6.909258   6.309547   5.214279   4.713442   5.475254
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144368   0.000000
     8  H    3.390103   2.486164   0.000000
     9  H    3.859407   4.297900   2.485448   0.000000
    10  H    1.082840   2.470871   4.287619   4.942200   0.000000
    11  I    3.034241   5.174287   5.988171   5.233286   3.064421
    12  C    3.856372   5.427355   4.679030   2.685404   4.723923
    13  O    4.216033   6.066421   5.701597   3.888261   4.877571
    14  O    4.805208   6.090864   4.850120   2.474241   5.757433
    15  C    3.863953   5.706871   7.132069   6.892012   3.329338
    16  C    3.933868   5.444178   7.018978   7.086731   3.323012
    17  C    5.301500   6.588726   8.349588   8.559257   4.555411
    18  C    6.282656   7.448133   9.076616   9.255837   5.641635
    19  C    5.909685   7.124705   9.100623   9.431326   5.007646
    20  C    7.571378   8.638349  10.378185  10.637078   6.854196
    21  H    6.208041   7.356412   8.753143   8.828623   5.727668
    22  C    7.265815   8.360098  10.399155  10.791925   6.343130
    23  H    5.507082   6.749236   8.787196   9.146457   4.546779
    24  C    8.005386   9.051595  10.987185  11.344302   7.160342
    25  H    8.379027   9.385429  11.024300  11.254917   7.725548
    26  H    7.877624   8.917793  11.054074  11.512271   6.898414
    27  H    9.067281  10.051775  12.026995  12.423342   8.203010
    28  C    4.609338   6.148913   6.637325   5.942094   4.754709
    29  C    3.605359   4.886413   5.556258   5.315134   3.748899
    30  C    3.503793   4.391573   4.551913   4.350598   3.970363
    31  C    4.442780   5.343915   4.874355   4.089132   5.092006
    32  C    5.289448   6.518271   6.069383   4.859069   5.875294
    33  C    5.338840   6.843735   6.842639   5.731708   5.707900
    34  H    5.106840   6.760483   7.499116   6.839112   5.056281
    35  H    3.157979   3.544714   3.806154   4.171271   3.642005
    36  H    4.818417   5.382224   4.459145   3.683789   5.593033
    37  H    6.244301   7.860043   7.826077   6.520396   6.578569
    38  S    3.421506   4.463825   5.899213   6.260276   3.056909
    39  C    6.500190   7.668736   6.811059   5.232452   7.192344
    40  H    6.759651   7.658410   6.525427   5.019600   7.534338
    41  H    7.395118   8.602055   7.853419   6.325574   8.006199
    42  H    6.544163   7.867565   6.909341   5.015926   7.284864
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.389175   0.000000
    13  O    2.812025   1.256456   0.000000
    14  O    4.587708   1.242518   2.245615   0.000000
    15  C    2.137531   5.371453   4.888190   6.502769   0.000000
    16  C    3.114315   5.954874   5.710687   6.991307   1.341359
    17  C    4.470358   7.429863   7.123804   8.457278   2.404680
    18  C    5.485861   8.180329   7.943429   9.097956   3.540721
    19  C    5.062247   8.263041   7.847699   9.372528   2.967031
    20  C    6.741637   9.542833   9.254265  10.469952   4.701178
    21  H    5.485069   7.824445   7.690545   8.635826   3.805668
    22  C    6.405907   9.617453   9.176664  10.712935   4.290066
    23  H    4.700745   7.974091   7.511325   9.140446   2.795594
    24  C    7.142457  10.197619   9.814711  11.214618   5.010193
    25  H    7.570329  10.199855   9.955441  11.053410   5.607155
    26  H    7.032338  10.324493   9.828202  11.461535   4.985985
    27  H    8.199800  11.272772  10.870864  12.286498   6.065906
    28  C    3.627096   4.721206   4.764282   5.332657   3.494937
    29  C    3.587061   4.645304   4.915506   5.305768   3.441799
    30  C    4.255761   4.305596   4.921214   4.725777   4.595212
    31  C    4.856243   4.030763   4.777773   4.108767   5.536243
    32  C    4.885708   4.099958   4.606207   4.121164   5.580819
    33  C    4.299371   4.449605   4.594944   4.773405   4.655637
    34  H    3.644044   5.368484   5.177755   6.091698   3.037684
    35  H    4.690788   4.686993   5.417340   5.104501   5.005149
    36  H    5.637650   4.246909   5.199331   4.066359   6.478830
    37  H    4.767735   4.945833   4.903025   5.211453   5.096245
    38  S    3.821555   5.750829   5.893093   6.603274   2.885325
    39  C    5.989786   4.514020   5.067083   4.141817   6.906272
    40  H    6.685147   4.858090   5.618695   4.292666   7.662516
    41  H    6.656235   5.473111   5.887015   5.133486   7.369579
    42  H    5.763907   3.945430   4.409452   3.469145   6.946097
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499326   0.000000
    18  C    2.523808   1.399334   0.000000
    19  C    2.514221   1.397604   2.404399   0.000000
    20  C    3.800735   2.423254   1.389096   2.776762   0.000000
    21  H    2.729853   2.152824   1.084906   3.389635   2.144839
    22  C    3.796944   2.424552   2.778177   1.391596   2.404472
    23  H    2.708191   2.146863   3.386937   1.084506   3.861234
    24  C    4.304460   2.805725   2.412661   2.411846   1.392928
    25  H    4.666164   3.402265   2.144127   3.861654   1.084914
    26  H    4.659704   3.403187   3.863029   2.146574   3.390432
    27  H    5.389108   3.890425   3.395733   3.396153   2.153344
    28  C    3.167451   4.162016   4.209905   5.467862   5.515091
    29  C    2.845900   3.990226   4.207463   5.263749   5.570275
    30  C    4.080171   5.272892   5.494646   6.497014   6.832983
    31  C    5.198921   6.399399   6.525755   7.663164   7.848293
    32  C    5.399512   6.529235   6.554092   7.823158   7.836612
    33  C    4.514067   5.521146   5.495384   6.811672   6.741610
    34  H    2.760810   3.511298   3.498984   4.784166   4.740823
    35  H    4.405991   5.572644   5.879086   6.698285   7.184657
    36  H    6.147402   7.369281   7.513222   8.607070   8.827691
    37  H    5.092097   5.966956   5.855619   7.216478   7.002152
    38  S    1.806790   2.748757   3.191087   3.895033   4.507084
    39  C    6.839586   7.958191   7.937195   9.244539   9.178505
    40  H    7.519470   8.668157   8.647205   9.964692   9.899482
    41  H    7.255561   8.232682   8.049034   9.549016   9.201688
    42  H    7.088198   8.282363   8.395397   9.495723   9.659573
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863069   0.000000
    23  H    4.285458   2.150262   0.000000
    24  C    3.393217   1.390424   3.394089   0.000000
    25  H    2.463313   3.389736   4.946128   2.152266   0.000000
    26  H    4.947922   1.084920   2.471338   2.150520   4.290204
    27  H    4.288081   2.152025   4.291526   1.084700   2.482383
    28  C    3.496398   6.529356   5.822030   6.554142   5.892870
    29  C    3.579905   6.407431   5.530336   6.541393   6.036922
    30  C    4.825866   7.663405   6.679924   7.813933   7.248961
    31  C    5.752772   8.818536   7.859583   8.905050   8.173314
    32  C    5.731299   8.928037   8.081874   8.938886   8.097403
    33  C    4.704333   7.855265   7.140163   7.829590   7.011611
    34  H    2.879827   5.759060   5.221372   5.745653   5.140956
    35  H    5.303124   7.869311   6.809450   8.087036   7.640318
    36  H    6.739315   9.776993   8.760007   9.880442   9.138276
    37  H    5.078281   8.178669   7.582924   8.088984   7.205188
    38  S    2.915831   5.030461   4.161893   5.286083   5.145016
    39  C    7.082048  10.333200   9.494551  10.308387   9.371132
    40  H    7.769218  11.071623  10.197812  11.047231  10.076539
    41  H    7.136252  10.542363   9.896870  10.391057   9.282806
    42  H    7.623177  10.633685   9.652342  10.711747   9.928375
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482097   0.000000
    28  C    7.518770   7.555282   0.000000
    29  C    7.369445   7.575659   1.394780   0.000000
    30  C    8.601000   8.838816   2.405659   1.392513   0.000000
    31  C    9.778549   9.916411   2.773920   2.411995   1.390743
    32  C    9.910351   9.925981   2.428997   2.812425   2.426105
    33  C    8.842481   8.799523   1.387250   2.408722   2.769612
    34  H    6.747775   6.725025   1.084728   2.154404   3.391745
    35  H    8.757124   9.104289   3.392667   2.153196   1.084991
    36  H   10.722254  10.889330   3.859539   3.389658   2.140811
    37  H    9.156019   9.009910   2.137879   3.387783   3.855650
    38  S    5.944046   6.327626   2.794319   1.781386   2.725797
    39  C   11.315144  11.272556   3.804442   4.316494   3.811154
    40  H   12.057728  12.015939   4.579089   4.831831   4.036478
    41  H   11.551255  11.301510   4.104170   4.832610   4.517199
    42  H   11.570499  11.695934   4.201847   4.790578   4.361911
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393641   0.000000
    33  C    2.391700   1.397790   0.000000
    34  H    3.858612   3.407063   2.145032   0.000000
    35  H    2.145798   3.402536   3.854278   4.294144   0.000000
    36  H    1.085693   2.148663   3.380610   4.944249   2.456146
    37  H    3.379221   2.150956   1.086090   2.456483   4.940279
    38  S    4.031886   4.592274   4.074298   2.957619   2.843930
    39  C    2.529743   1.504656   2.520869   4.665251   4.673520
    40  H    2.650176   2.156322   3.419091   5.527903   4.712365
    41  H    3.332064   2.157805   2.757107   4.817664   5.438485
    42  H    3.154377   2.149406   2.924507   4.979009   5.213780
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283437   0.000000
    38  S    4.865810   4.931856   0.000000
    39  C    2.738338   2.719204   6.096631   0.000000
    40  H    2.413267   3.761619   6.570938   1.092136   0.000000
    41  H    3.625238   2.613783   6.588220   1.093395   1.773100
    42  H    3.345743   2.946403   6.547985   1.095027   1.766359
                   41         42
    41  H    0.000000
    42  H    1.763150   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.797544   -1.499756    2.952395
      2          6           0       -3.117789   -1.074179    2.855339
      3          6           0       -3.666962   -0.795170    1.610245
      4          6           0       -2.919774   -0.924942    0.438914
      5          6           0       -1.590198   -1.316966    0.572223
      6          6           0       -1.024743   -1.622536    1.803324
      7          1           0       -1.362966   -1.734576    3.917885
      8          1           0       -3.722914   -0.970816    3.749585
      9          1           0       -4.697922   -0.472971    1.518227
     10          1           0        0.006194   -1.946566    1.871996
     11         53           0       -0.299537   -1.464016   -1.138711
     12          6           0       -3.591782   -0.689792   -0.919157
     13          8           0       -2.993165   -1.196853   -1.900599
     14          8           0       -4.660206   -0.055503   -0.920250
     15          6           0        1.767295   -1.034960   -0.802325
     16          6           0        2.248518   -0.210411    0.139900
     17          6           0        3.732854   -0.000011    0.118514
     18          6           0        4.278871    1.288365    0.109187
     19          6           0        4.601418   -1.094037    0.073765
     20          6           0        5.653214    1.475496    0.033335
     21          1           0        3.620431    2.149641    0.150206
     22          6           0        5.978656   -0.906688    0.005543
     23          1           0        4.190663   -2.097410    0.099804
     24          6           0        6.509632    0.378146   -0.017845
     25          1           0        6.057371    2.482125    0.013488
     26          1           0        6.636971   -1.768595   -0.022531
     27          1           0        7.583015    0.525660   -0.069463
     28          6           0        0.212961    2.090630   -0.631113
     29          6           0        0.121219    1.603423    0.672583
     30          6           0       -1.027079    1.859934    1.417368
     31          6           0       -2.071132    2.591221    0.861187
     32          6           0       -2.006008    3.061733   -0.449009
     33          6           0       -0.844366    2.800482   -1.181234
     34          1           0        1.101529    1.898865   -1.222981
     35          1           0       -1.121255    1.471899    2.426211
     36          1           0       -2.961899    2.775473    1.453905
     37          1           0       -0.764828    3.160065   -2.202980
     38         16           0        1.447715    0.718474    1.466692
     39          6           0       -3.156157    3.800351   -1.077969
     40          1           0       -3.878831    4.123340   -0.325518
     41          1           0       -2.810897    4.680951   -1.626469
     42          1           0       -3.682286    3.157039   -1.791006
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2625552           0.1130907           0.1021765
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3364.7069224367 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3364.6698490857 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3364.6645153832 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.59D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999581    0.028757    0.000091   -0.003214 Ang=   3.32 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38836812.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   1507.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.77D-15 for   2111   1506.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   3594.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.00D-15 for   1869     54.
 Error on total polarization charges =  0.06458
 SCF Done:  E(RwB97XD) =  -8316.25171271     A.U. after   16 cycles
            NFock= 16  Conv=0.37D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.35
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000026290   -0.000009215    0.000008628
      2        6           0.000002850   -0.000027570   -0.000028224
      3        6          -0.000012498    0.000030325    0.000018851
      4        6          -0.000112842   -0.000228624   -0.000051302
      5        6           0.000017619    0.000150362    0.000029180
      6        6           0.000010253    0.000084684   -0.000010723
      7        1          -0.000009053   -0.000001124   -0.000008445
      8        1           0.000001443    0.000018932    0.000003585
      9        1          -0.000004420   -0.000021443   -0.000018116
     10        1           0.000031176   -0.000024689    0.000013135
     11       53          -0.000101085   -0.000123304    0.000181985
     12        6           0.000050190    0.000051877   -0.000001267
     13        8           0.000024333    0.000019556    0.000090345
     14        8           0.000040621   -0.000269839   -0.000129449
     15        6           0.000061717    0.000020529   -0.000134464
     16        6          -0.000067746   -0.000104466   -0.000106440
     17        6          -0.000012523    0.000090172   -0.000048222
     18        6           0.000032364   -0.000031690    0.000001470
     19        6          -0.000026942    0.000009997    0.000001061
     20        6           0.000009803   -0.000007673    0.000018940
     21        1           0.000010714   -0.000007706    0.000037525
     22        6           0.000012742    0.000014887   -0.000003364
     23        1          -0.000015722   -0.000004670    0.000013736
     24        6           0.000002991   -0.000018333    0.000033363
     25        1           0.000009300    0.000000291    0.000000242
     26        1          -0.000006639   -0.000003235   -0.000017919
     27        1           0.000003967   -0.000004699    0.000004602
     28        6           0.000186428   -0.000104478    0.000151771
     29        6          -0.000008169   -0.000024379   -0.000237699
     30        6          -0.000110991    0.000106924    0.000125800
     31        6          -0.000074764   -0.000060326    0.000058377
     32        6           0.000100470    0.000272521   -0.000504875
     33        6          -0.000081587    0.000037834    0.000036998
     34        1          -0.000029444   -0.000003926   -0.000016152
     35        1           0.000017524    0.000041390    0.000022687
     36        1          -0.000041544   -0.000018098   -0.000001898
     37        1          -0.000014155   -0.000051317   -0.000008024
     38       16           0.000051516    0.000115244    0.000074206
     39        6          -0.000173615   -0.000343039    0.000198106
     40        1          -0.000031597    0.000102706    0.000082159
     41        1           0.000126213    0.000020438    0.000063081
     42        1           0.000104811    0.000305176    0.000056749
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000504875 RMS     0.000098694

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001842213 RMS     0.000337165
 Search for a local minimum.
 Step number  28 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   20   21   22   23
                                                     24   25   26   27   28
 DE=  4.07D-05 DEPred=-4.42D-05 R=-9.20D-01
 Trust test=-9.20D-01 RLast= 4.78D-01 DXMaxT set to 5.00D-02
 ITU= -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1
 ITU= -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00023   0.00346   0.00534   0.00652   0.01433
     Eigenvalues ---    0.01678   0.01715   0.01735   0.01767   0.01785
     Eigenvalues ---    0.01811   0.01862   0.01883   0.01910   0.02091
     Eigenvalues ---    0.02186   0.02209   0.02317   0.02391   0.02402
     Eigenvalues ---    0.02490   0.02542   0.02555   0.02679   0.02698
     Eigenvalues ---    0.02769   0.02810   0.02877   0.02893   0.02934
     Eigenvalues ---    0.02957   0.03114   0.04337   0.05499   0.05765
     Eigenvalues ---    0.06175   0.08541   0.10540   0.10695   0.11090
     Eigenvalues ---    0.11166   0.11191   0.11373   0.11579   0.11759
     Eigenvalues ---    0.11838   0.12119   0.12230   0.12233   0.12259
     Eigenvalues ---    0.12465   0.12547   0.12641   0.13610   0.14032
     Eigenvalues ---    0.14662   0.15633   0.16963   0.17498   0.18146
     Eigenvalues ---    0.18767   0.18934   0.19060   0.19247   0.19427
     Eigenvalues ---    0.19503   0.19534   0.19652   0.20341   0.20674
     Eigenvalues ---    0.21661   0.22573   0.24273   0.25703   0.26708
     Eigenvalues ---    0.28103   0.28896   0.29455   0.30682   0.32657
     Eigenvalues ---    0.32904   0.33665   0.34292   0.34735   0.35653
     Eigenvalues ---    0.36013   0.36058   0.36102   0.36150   0.36162
     Eigenvalues ---    0.36248   0.36266   0.36276   0.36301   0.36447
     Eigenvalues ---    0.36457   0.37018   0.37585   0.39982   0.41483
     Eigenvalues ---    0.42252   0.42447   0.42587   0.42944   0.43292
     Eigenvalues ---    0.47381   0.47580   0.47737   0.47787   0.48027
     Eigenvalues ---    0.48155   0.51627   0.51639   0.51718   0.54254
     Eigenvalues ---    0.56543   0.69844   0.79275   1.21906   3.67403
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    28   27   26   25   24   23   22   21   20   19
 RFO step:  Lambda=-1.09410368D-04.
 DIIS inversion failure, remove point  10.
 RFO-DIIS uses    9 points instead of   10
 EnCoef did    17 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.43034    0.07746    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.49221
 Iteration  1 RMS(Cart)=  0.05354314 RMS(Int)=  0.00312964
 Iteration  2 RMS(Cart)=  0.00328546 RMS(Int)=  0.00001315
 Iteration  3 RMS(Cart)=  0.00001749 RMS(Int)=  0.00000106
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000106
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62773   0.00003  -0.00007   0.00000  -0.00007   2.62766
    R2        2.62710   0.00001   0.00007   0.00000   0.00007   2.62717
    R3        2.04943  -0.00001  -0.00003   0.00000  -0.00003   2.04940
    R4        2.62508   0.00000  -0.00000   0.00000  -0.00000   2.62508
    R5        2.04975  -0.00001  -0.00003   0.00000  -0.00003   2.04972
    R6        2.63693  -0.00004  -0.00000   0.00000  -0.00001   2.63692
    R7        2.04855  -0.00000   0.00002   0.00000   0.00002   2.04857
    R8        2.63156  -0.00011   0.00031   0.00000   0.00031   2.63187
    R9        2.89766  -0.00011   0.00007   0.00000   0.00007   2.89774
   R10        2.62442  -0.00002   0.00014   0.00000   0.00014   2.62456
   R11        4.05949  -0.00005   0.00120   0.00000   0.00120   4.06069
   R12        2.04627   0.00003   0.00005   0.00000   0.00005   2.04632
   R13        4.03935   0.00010   0.00309   0.00000   0.00309   4.04243
   R14        2.37436  -0.00007  -0.00010   0.00000  -0.00010   2.37426
   R15        2.34802  -0.00017  -0.00002   0.00000  -0.00002   2.34800
   R16        2.53480   0.00016   0.00009   0.00000   0.00009   2.53489
   R17        2.83332   0.00003  -0.00025   0.00000  -0.00025   2.83306
   R18        3.41434   0.00016   0.00099   0.00000   0.00099   3.41533
   R19        2.64436   0.00001   0.00007   0.00000   0.00007   2.64442
   R20        2.64109  -0.00003   0.00020   0.00000   0.00020   2.64129
   R21        2.62501   0.00003   0.00006   0.00000   0.00006   2.62507
   R22        2.05018   0.00000  -0.00009   0.00000  -0.00009   2.05009
   R23        2.62974   0.00000  -0.00011   0.00000  -0.00011   2.62963
   R24        2.04942   0.00000  -0.00003   0.00000  -0.00003   2.04939
   R25        2.63225   0.00000  -0.00014   0.00000  -0.00014   2.63212
   R26        2.05019   0.00000   0.00002   0.00000   0.00002   2.05021
   R27        2.62752  -0.00001   0.00011   0.00000   0.00011   2.62763
   R28        2.05020   0.00000  -0.00000   0.00000  -0.00000   2.05020
   R29        2.04979   0.00000  -0.00000   0.00000  -0.00000   2.04978
   R30        2.63575  -0.00007   0.00100   0.00000   0.00100   2.63675
   R31        2.62152   0.00012  -0.00102   0.00000  -0.00102   2.62051
   R32        2.04984  -0.00001  -0.00000   0.00000  -0.00000   2.04984
   R33        2.63147   0.00017  -0.00114   0.00000  -0.00114   2.63033
   R34        3.36633   0.00017   0.00056   0.00000   0.00056   3.36690
   R35        2.62812   0.00010   0.00098   0.00000   0.00098   2.62910
   R36        2.05034  -0.00001  -0.00005   0.00000  -0.00005   2.05028
   R37        2.63360   0.00017  -0.00106   0.00000  -0.00106   2.63254
   R38        2.05166   0.00003  -0.00005   0.00000  -0.00005   2.05161
   R39        2.64144  -0.00008   0.00112   0.00000   0.00112   2.64256
   R40        2.84339  -0.00004  -0.00016   0.00000  -0.00016   2.84322
   R41        2.05241  -0.00003   0.00006   0.00000   0.00006   2.05247
   R42        2.06384   0.00008  -0.00007   0.00000  -0.00007   2.06377
   R43        2.06622   0.00004   0.00088   0.00000   0.00088   2.06709
   R44        2.06930  -0.00020  -0.00068   0.00000  -0.00068   2.06862
    A1        2.09108   0.00000   0.00013   0.00000   0.00013   2.09121
    A2        2.10466  -0.00000   0.00000   0.00000   0.00000   2.10466
    A3        2.08744   0.00000  -0.00013   0.00000  -0.00013   2.08731
    A4        2.09368   0.00001  -0.00021   0.00000  -0.00021   2.09347
    A5        2.09590   0.00000   0.00021   0.00000   0.00021   2.09611
    A6        2.09354  -0.00001   0.00001   0.00000   0.00001   2.09355
    A7        2.12001  -0.00006   0.00010   0.00000   0.00010   2.12011
    A8        2.10802   0.00004   0.00018   0.00000   0.00018   2.10820
    A9        2.05514   0.00002  -0.00027   0.00000  -0.00027   2.05487
   A10        2.04549   0.00007   0.00030   0.00000   0.00031   2.04580
   A11        2.08808   0.00018  -0.00011   0.00000  -0.00010   2.08798
   A12        2.14884  -0.00025  -0.00003   0.00000  -0.00003   2.14881
   A13        2.13595   0.00001  -0.00056   0.00000  -0.00056   2.13539
   A14        2.11375  -0.00001  -0.00102   0.00000  -0.00102   2.11273
   A15        2.03346  -0.00000   0.00159   0.00000   0.00159   2.03506
   A16        2.07937  -0.00004   0.00030   0.00000   0.00030   2.07967
   A17        2.09816  -0.00000  -0.00056   0.00000  -0.00056   2.09760
   A18        2.10563   0.00004   0.00026   0.00000   0.00026   2.10590
   A19        2.02847   0.00064   0.00115   0.00000   0.00115   2.02962
   A20        2.00549  -0.00010  -0.00006   0.00000  -0.00006   2.00543
   A21        2.04419   0.00009   0.00041   0.00000   0.00041   2.04461
   A22        2.23319   0.00000  -0.00032   0.00000  -0.00032   2.23287
   A23        2.19054   0.00184  -0.00296   0.00000  -0.00296   2.18758
   A24        2.01686  -0.00053   0.00053   0.00000   0.00053   2.01739
   A25        2.30885   0.00125  -0.00187   0.00000  -0.00187   2.30697
   A26        1.95748  -0.00072   0.00135   0.00000   0.00135   1.95882
   A27        2.11250   0.00017   0.00075   0.00000   0.00075   2.11324
   A28        2.10118  -0.00015  -0.00046   0.00000  -0.00046   2.10071
   A29        2.06918  -0.00002  -0.00028   0.00000  -0.00028   2.06890
   A30        2.10650  -0.00000   0.00012   0.00000   0.00012   2.10662
   A31        2.08732   0.00001   0.00010   0.00000   0.00010   2.08741
   A32        2.08930  -0.00001  -0.00021   0.00000  -0.00021   2.08910
   A33        2.10742   0.00003   0.00016   0.00000   0.00016   2.10758
   A34        2.08068  -0.00003  -0.00018   0.00000  -0.00018   2.08050
   A35        2.09506   0.00000   0.00002   0.00000   0.00002   2.09508
   A36        2.09923   0.00000   0.00008   0.00000   0.00008   2.09931
   A37        2.08813   0.00001  -0.00008   0.00000  -0.00008   2.08805
   A38        2.09583  -0.00001  -0.00001   0.00000  -0.00001   2.09582
   A39        2.09806  -0.00000   0.00003   0.00000   0.00003   2.09809
   A40        2.08845  -0.00001   0.00000   0.00000   0.00000   2.08845
   A41        2.09666   0.00001  -0.00003   0.00000  -0.00003   2.09662
   A42        2.08583  -0.00001  -0.00011   0.00000  -0.00011   2.08572
   A43        2.09790   0.00001   0.00005   0.00000   0.00005   2.09795
   A44        2.09944   0.00000   0.00006   0.00000   0.00006   2.09950
   A45        2.09355   0.00010  -0.00009   0.00000  -0.00009   2.09346
   A46        2.09686  -0.00003   0.00009   0.00000   0.00009   2.09695
   A47        2.09258  -0.00007  -0.00004   0.00000  -0.00004   2.09254
   A48        2.08268  -0.00006   0.00036   0.00000   0.00036   2.08304
   A49        2.14268  -0.00038  -0.00302   0.00000  -0.00302   2.13967
   A50        2.05684   0.00042   0.00265   0.00000   0.00265   2.05949
   A51        2.09673  -0.00003  -0.00016   0.00000  -0.00016   2.09657
   A52        2.09787   0.00001  -0.00024   0.00000  -0.00024   2.09764
   A53        2.08834   0.00002   0.00038   0.00000   0.00038   2.08872
   A54        2.11579   0.00004  -0.00019   0.00000  -0.00019   2.11560
   A55        2.07927  -0.00001  -0.00002   0.00000  -0.00002   2.07925
   A56        2.08781  -0.00003   0.00017   0.00000   0.00017   2.08799
   A57        2.05806  -0.00005   0.00045   0.00000   0.00045   2.05851
   A58        2.12115  -0.00019   0.00051   0.00000   0.00052   2.12167
   A59        2.10369   0.00024  -0.00084   0.00000  -0.00083   2.10286
   A60        2.11919   0.00001  -0.00037   0.00000  -0.00037   2.11882
   A61        2.07906  -0.00000   0.00056   0.00000   0.00056   2.07962
   A62        2.08494  -0.00000  -0.00019   0.00000  -0.00019   2.08475
   A63        1.83183   0.00094  -0.00417   0.00000  -0.00417   1.82766
   A64        1.94226   0.00009  -0.00080   0.00000  -0.00080   1.94146
   A65        1.94301  -0.00030  -0.00234   0.00000  -0.00234   1.94067
   A66        1.92951   0.00028   0.00284   0.00000   0.00284   1.93235
   A67        1.89271  -0.00001  -0.00204   0.00000  -0.00203   1.89068
   A68        1.88015   0.00002   0.00269   0.00000   0.00269   1.88284
   A69        1.87362  -0.00007  -0.00028   0.00000  -0.00028   1.87334
    D1        0.01911   0.00002  -0.00132   0.00000  -0.00132   0.01778
    D2       -3.13487  -0.00003  -0.00021   0.00000  -0.00021  -3.13508
    D3       -3.12560   0.00005  -0.00092   0.00000  -0.00092  -3.12652
    D4        0.00361   0.00001   0.00020   0.00000   0.00020   0.00380
    D5       -0.00103   0.00006  -0.00004   0.00000  -0.00004  -0.00108
    D6        3.13394   0.00005  -0.00026   0.00000  -0.00026   3.13368
    D7       -3.13954   0.00003  -0.00044   0.00000  -0.00044  -3.13998
    D8       -0.00457   0.00002  -0.00066   0.00000  -0.00066  -0.00523
    D9       -0.00581  -0.00005   0.00131   0.00000   0.00131  -0.00450
   D10        3.12986  -0.00009   0.00168   0.00000   0.00168   3.13153
   D11       -3.13503  -0.00000   0.00019   0.00000   0.00019  -3.13484
   D12        0.00063  -0.00004   0.00056   0.00000   0.00056   0.00119
   D13       -0.02479  -0.00001   0.00008   0.00000   0.00008  -0.02471
   D14        3.07596  -0.00016   0.00500   0.00000   0.00500   3.08097
   D15        3.12256   0.00003  -0.00028   0.00000  -0.00028   3.12228
   D16       -0.05987  -0.00012   0.00465   0.00000   0.00465  -0.05523
   D17        0.04377   0.00009  -0.00151   0.00000  -0.00151   0.04226
   D18       -3.08955  -0.00020  -0.00330   0.00000  -0.00330  -3.09285
   D19       -3.05544   0.00024  -0.00662   0.00000  -0.00662  -3.06206
   D20        0.09443  -0.00005  -0.00841   0.00000  -0.00841   0.08602
   D21       -2.78988   0.00002  -0.00003   0.00000  -0.00003  -2.78991
   D22        0.32681  -0.00018   0.00139   0.00000   0.00139   0.32820
   D23        0.30834  -0.00013   0.00521   0.00000   0.00521   0.31355
   D24       -2.85815  -0.00033   0.00662   0.00000   0.00662  -2.85153
   D25       -0.03144  -0.00012   0.00151   0.00000   0.00151  -0.02994
   D26        3.11680  -0.00011   0.00173   0.00000   0.00173   3.11853
   D27        3.10223   0.00016   0.00321   0.00000   0.00321   3.10544
   D28       -0.03272   0.00016   0.00344   0.00000   0.00343  -0.02928
   D29        2.58825   0.00113   0.01318   0.00000   0.01318   2.60143
   D30       -0.54553   0.00086   0.01149   0.00000   0.01149  -0.53404
   D31       -0.49489  -0.00072  -0.01434   0.00000  -0.01434  -0.50923
   D32       -3.07206  -0.00169  -0.00120   0.00000  -0.00120  -3.07326
   D33        0.07283  -0.00146  -0.00382   0.00000  -0.00382   0.06901
   D34        2.23885   0.00020   0.00952   0.00000   0.00952   2.24837
   D35       -0.87479   0.00014   0.00925   0.00000   0.00925  -0.86554
   D36       -0.90537   0.00002   0.01161   0.00000   0.01161  -0.89376
   D37        2.26418  -0.00004   0.01134   0.00000   0.01133   2.27551
   D38       -0.89233  -0.00176  -0.00183   0.00000  -0.00183  -0.89416
   D39        2.25247  -0.00154  -0.00438   0.00000  -0.00438   2.24809
   D40       -3.09465  -0.00007  -0.00038   0.00000  -0.00038  -3.09503
   D41        0.03465  -0.00002   0.00042   0.00000   0.00042   0.03507
   D42        0.01949  -0.00001  -0.00011   0.00000  -0.00011   0.01938
   D43       -3.13440   0.00004   0.00069   0.00000   0.00069  -3.13371
   D44        3.10133   0.00005  -0.00000   0.00000  -0.00000   3.10132
   D45       -0.04769   0.00005  -0.00011   0.00000  -0.00011  -0.04780
   D46       -0.01300  -0.00001  -0.00029   0.00000  -0.00029  -0.01329
   D47        3.12117  -0.00002  -0.00039   0.00000  -0.00039   3.12077
   D48       -0.01402   0.00001   0.00035   0.00000   0.00035  -0.01367
   D49        3.12693   0.00002   0.00052   0.00000   0.00052   3.12745
   D50        3.13988  -0.00003  -0.00045   0.00000  -0.00045   3.13943
   D51       -0.00235  -0.00003  -0.00028   0.00000  -0.00028  -0.00263
   D52        0.00099   0.00002   0.00045   0.00000   0.00045   0.00144
   D53        3.13535   0.00001   0.00035   0.00000   0.00035   3.13571
   D54       -3.13312   0.00003   0.00056   0.00000   0.00056  -3.13256
   D55        0.00125   0.00002   0.00046   0.00000   0.00046   0.00171
   D56        0.00166   0.00000  -0.00020   0.00000  -0.00020   0.00146
   D57       -3.13348   0.00000   0.00001   0.00000   0.00001  -3.13346
   D58       -3.13929  -0.00001  -0.00037   0.00000  -0.00037  -3.13966
   D59        0.00876  -0.00001  -0.00016   0.00000  -0.00016   0.00860
   D60        0.00481  -0.00002  -0.00020   0.00000  -0.00020   0.00461
   D61        3.13994  -0.00002  -0.00041   0.00000  -0.00041   3.13953
   D62       -3.12952  -0.00000  -0.00011   0.00000  -0.00011  -3.12963
   D63        0.00561  -0.00000  -0.00032   0.00000  -0.00032   0.00529
   D64       -0.02152   0.00013  -0.00054   0.00000  -0.00054  -0.02206
   D65       -3.11438   0.00064  -0.00044   0.00000  -0.00044  -3.11482
   D66        3.14125  -0.00009   0.00136   0.00000   0.00136  -3.14058
   D67        0.04839   0.00042   0.00146   0.00000   0.00146   0.04985
   D68        0.01726   0.00001   0.00132   0.00000   0.00132   0.01857
   D69       -3.12476  -0.00016   0.00149   0.00000   0.00149  -3.12327
   D70        3.13773   0.00023  -0.00058   0.00000  -0.00058   3.13714
   D71       -0.00429   0.00006  -0.00041   0.00000  -0.00041  -0.00470
   D72        0.00366  -0.00009  -0.00006   0.00000  -0.00005   0.00360
   D73        3.12150   0.00012  -0.00103   0.00000  -0.00104   3.12046
   D74        3.09890  -0.00060  -0.00031   0.00000  -0.00031   3.09860
   D75       -0.06644  -0.00039  -0.00129   0.00000  -0.00129  -0.06773
   D76       -0.58872  -0.00023  -0.03211   0.00000  -0.03211  -0.62083
   D77        2.60093   0.00028  -0.03195   0.00000  -0.03195   2.56898
   D78        0.01914  -0.00008  -0.00011   0.00000  -0.00011   0.01903
   D79        3.13385   0.00015  -0.00169   0.00000  -0.00169   3.13215
   D80       -3.09883  -0.00029   0.00088   0.00000   0.00088  -3.09795
   D81        0.01588  -0.00006  -0.00071   0.00000  -0.00071   0.01517
   D82       -0.02326   0.00022   0.00084   0.00000   0.00084  -0.02243
   D83        3.09320   0.00039   0.00811   0.00000   0.00810   3.10131
   D84       -3.13784  -0.00002   0.00243   0.00000   0.00243  -3.13540
   D85       -0.02137   0.00015   0.00970   0.00000   0.00970  -0.01167
   D86        0.00506  -0.00018  -0.00145   0.00000  -0.00145   0.00361
   D87       -3.13611  -0.00001  -0.00162   0.00000  -0.00162  -3.13773
   D88       -3.11167  -0.00034  -0.00865   0.00000  -0.00865  -3.12032
   D89        0.03035  -0.00017  -0.00882   0.00000  -0.00883   0.02152
   D90        0.25446   0.00000  -0.13848   0.00000  -0.13848   0.11598
   D91        2.36811  -0.00016  -0.14323   0.00000  -0.14323   2.22488
   D92       -1.83417  -0.00026  -0.14323   0.00000  -0.14323  -1.97739
   D93       -2.91291   0.00017  -0.13101   0.00000  -0.13101  -3.04392
   D94       -0.79926   0.00001  -0.13576   0.00000  -0.13576  -0.93502
   D95        1.28165  -0.00009  -0.13576   0.00000  -0.13576   1.14589
         Item               Value     Threshold  Converged?
 Maximum Force            0.001842     0.000450     NO 
 RMS     Force            0.000337     0.000300     NO 
 Maximum Displacement     0.316255     0.001800     NO 
 RMS     Displacement     0.053770     0.001200     NO 
 Predicted change in Energy=-5.385406D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.341729   -3.013388    2.175547
      2          6           0       -2.696934   -2.738747    2.322095
      3          6           0       -3.377966   -2.055111    1.322831
      4          6           0       -2.731460   -1.625775    0.163159
      5          6           0       -1.366730   -1.884458    0.061789
      6          6           0       -0.668376   -2.583562    1.037739
      7          1           0       -0.803009   -3.558571    2.942810
      8          1           0       -3.225405   -3.066672    3.210737
      9          1           0       -4.436519   -1.841908    1.418686
     10          1           0        0.388614   -2.787804    0.920891
     11         53           0       -0.231481   -1.199769   -1.629322
     12          6           0       -3.540050   -0.945538   -0.948070
     13          8           0       -2.993675   -0.951672   -2.079436
     14          8           0       -4.651065   -0.483077   -0.638866
     15          6           0        1.822228   -0.726454   -1.262885
     16          6           0        2.321169   -0.286504   -0.098035
     17          6           0        3.778482    0.065185   -0.109445
     18          6           0        4.227345    1.300289    0.371464
     19          6           0        4.716685   -0.827888   -0.634597
     20          6           0        5.572696    1.640148    0.306626
     21          1           0        3.514900    2.003564    0.789496
     22          6           0        6.065412   -0.490378   -0.692950
     23          1           0        4.383315   -1.795868   -0.992374
     24          6           0        6.498268    0.745508   -0.225337
     25          1           0        5.899858    2.607689    0.672534
     26          1           0        6.779164   -1.199369   -1.099078
     27          1           0        7.549545    1.009191   -0.268430
     28          6           0        0.091227    1.945502    0.210052
     29          6           0        0.122059    0.961787    1.199112
     30          6           0       -0.994299    0.773230    2.008809
     31          6           0       -2.129074    1.557387    1.827187
     32          6           0       -2.185287    2.525266    0.826822
     33          6           0       -1.053890    2.705387    0.024969
     34          1           0        0.953594    2.102857   -0.428851
     35          1           0       -0.992341   -0.000850    2.769032
     36          1           0       -2.993892    1.390631    2.461974
     37          1           0       -1.069728    3.455883   -0.759990
     38         16           0        1.567854   -0.027341    1.524230
     39          6           0       -3.426371    3.342281    0.590340
     40          1           0       -4.178346    3.150951    1.358847
     41          1           0       -3.200819    4.412632    0.588717
     42          1           0       -3.869610    3.100894   -0.381035
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390498   0.000000
     3  C    2.406591   1.389133   0.000000
     4  C    2.811854   2.429177   1.395399   0.000000
     5  C    2.396472   2.758303   2.380003   1.392724   0.000000
     6  C    1.390238   2.405972   2.775323   2.436917   1.388857
     7  H    1.084498   2.155075   3.393394   3.896290   3.379455
     8  H    2.150045   1.084667   2.147259   3.407036   3.842938
     9  H    3.394543   2.155603   1.084056   2.128447   3.356573
    10  H    2.149218   3.389158   3.858176   3.414577   2.152981
    11  I    4.358772   4.905162   4.398544   3.105538   2.148825
    12  C    4.343454   3.823665   2.532669   1.533417   2.573850
    13  O    5.008440   4.759744   3.597315   2.356353   2.846380
    14  O    5.027434   4.204041   2.817858   2.373580   3.638906
    15  C    5.202259   6.109356   5.957623   4.855765   3.642141
    16  C    5.101166   6.087026   6.134082   5.233634   4.022388
    17  C    6.396511   7.463607   7.600119   6.731493   5.504874
    18  C    7.271665   8.250116   8.366873   7.551835   6.444548
    19  C    7.026927   8.207018   8.417896   7.533120   6.213633
    20  C    8.541519   9.572023   9.736630   8.924452   7.787069
    21  H    7.118834   7.963998   8.016788   7.251304   6.283040
    22  C    8.334242   9.535427   9.782083   8.911061   7.599331
    23  H    6.655389   7.874303   8.103385   7.210007   5.846548
    24  C    9.019928  10.157814  10.381728   9.537389   8.298034
    25  H    9.289572  10.257206  10.403971   9.627115   8.564795
    26  H    8.942189  10.191690  10.476890   9.603491   8.256667
    27  H   10.060265  11.213751  11.460042  10.622071   9.379884
    28  C    5.523325   5.846089   5.410959   4.552338   4.100758
    29  C    4.347196   4.785579   4.622461   3.988890   3.407507
    30  C    3.806177   3.915495   3.761907   3.489896   3.315554
    31  C    4.651156   4.361671   3.855418   3.642030   3.942601
    32  C    5.762580   5.496131   4.759029   4.239091   4.549833
    33  C    6.116553   6.133105   5.454183   4.646752   4.600642
    34  H    6.182828   6.658467   6.254558   5.275679   4.639323
    35  H    3.090256   3.255990   3.464490   3.529234   3.319234
    36  H    4.712438   4.142405   3.649424   3.801596   4.374329
    37  H    7.109348   7.107777   6.327492   5.425569   5.411356
    38  S    4.219759   5.116320   5.349163   4.784517   3.768209
    39  C    6.874092   6.364744   5.447084   5.034577   5.642720
    40  H    6.834652   6.149063   5.267351   5.132277   5.911251
    41  H    7.817929   7.375684   6.511682   6.071552   6.579884
    42  H    7.093006   6.540909   5.452454   4.892129   5.595912
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144309   0.000000
     8  H    3.390238   2.486313   0.000000
     9  H    3.859284   4.297938   2.485616   0.000000
    10  H    1.082865   2.470264   4.287459   4.942108   0.000000
    11  I    3.036277   5.176387   5.989581   5.233072   3.067566
    12  C    3.856562   5.427547   4.679090   2.684896   4.724549
    13  O    4.217447   6.067774   5.702004   3.887309   4.879879
    14  O    4.804670   6.090533   4.850454   2.475070   5.756993
    15  C    3.865854   5.709695   7.139223   6.899780   3.327655
    16  C    3.937491   5.451022   7.031486   7.098314   3.321066
    17  C    5.301550   6.590745   8.359819   8.570789   4.548883
    18  C    6.284608   7.451497   9.092596   9.275377   5.634734
    19  C    5.905757   7.121902   9.103600   9.435324   4.999300
    20  C    7.571343   8.638620  10.392045  10.655786   6.845348
    21  H    6.213143   7.363317   8.775045   8.854863   5.722599
    22  C    7.260895   8.355104  10.401699  10.797045   6.333141
    23  H    5.501036   6.744683   8.784856   9.143565   4.538959
    24  C    8.002428   9.048254  10.994960  11.356368   7.150245
    25  H    8.379985   9.386445  11.041344  11.278136   7.716660
    26  H    7.870694   8.910221  11.052273  11.512755   6.887853
    27  H    9.063563  10.046974  12.033986  12.435468   8.192106
    28  C    4.666314   6.209866   6.717592   6.025426   4.795615
    29  C    3.635976   4.932531   5.610760   5.356262   3.769336
    30  C    3.509594   4.435476   4.600795   4.363034   3.972025
    31  C    4.461427   5.401489   4.949554   4.128727   5.103021
    32  C    5.333444   6.587956   6.167225   4.948794   5.904450
    33  C    5.398824   6.914760   6.941273   5.836311   5.749665
    34  H    5.171479   6.819495   7.578566   6.930215   5.104858
    35  H    3.126137   3.566991   3.818500   4.132226   3.617981
    36  H    4.819822   5.433762   4.525682   3.690384   5.592461
    37  H    6.314096   7.936273   7.934566   6.644434   6.628405
    38  S    3.430985   4.483631   5.920910   6.273459   3.061826
    39  C    6.551513   7.748413   6.926872   5.346249   7.227816
    40  H    6.731095   7.675905   6.557167   4.999888   7.504516
    41  H    7.453966   8.650509   7.925628   6.429236   8.052369
    42  H    6.676366   8.049873   7.166219   5.290716   7.382700
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387531   0.000000
    13  O    2.809603   1.256405   0.000000
    14  O    4.585561   1.242510   2.245387   0.000000
    15  C    2.139164   5.375977   4.889826   6.507853   0.000000
    16  C    3.113666   5.959092   5.711039   6.995940   1.341408
    17  C    4.471011   7.435440   7.125796   8.463931   2.405005
    18  C    5.489496   8.192517   7.951186   9.111933   3.544485
    19  C    5.060841   8.263520   7.845542   9.374094   2.963598
    20  C    6.745480   9.555217   9.262480  10.484623   4.704273
    21  H    5.490665   7.841471   7.702321   8.654859   3.811877
    22  C    6.405536   9.619623   9.176175  10.716615   4.287793
    23  H    4.696528   7.968986   7.504289   9.136104   2.788546
    24  C    7.144564  10.205381   9.819118  11.224440   5.010842
    25  H    7.575527  10.215853   9.966811  11.072244   5.611544
    26  H    7.030669  10.323440   9.825011  11.461893   4.982138
    27  H    8.202189  11.281046  10.875855  12.297112   6.066595
    28  C    3.657891   4.783882   4.811652   5.395182   3.507886
    29  C    3.577339   4.653957   4.911008   5.314932   3.435428
    30  C    4.208398   4.263583   4.866881   4.686195   4.570105
    31  C    4.811468   3.994689   4.722776   4.074967   5.511557
    32  C    4.870923   4.126997   4.603143   4.156733   5.567830
    33  C    4.320102   4.522947   4.643853   4.852489   4.659201
    34  H    3.708487   5.454827   5.256949   6.176031   3.074921
    35  H    4.621887   4.604357   5.330764   5.023203   4.970378
    36  H    5.574926   4.169457   5.109872   3.983995   6.446056
    37  H    4.809729   5.050779   4.986888   5.325040   5.109624
    38  S    3.815375   5.748568   5.886284   6.600123   2.884697
    39  C    5.980338   4.556865   5.074738   4.200499   6.894697
    40  H    6.590574   4.744525   5.482404   4.173785   7.610167
    41  H    6.725750   5.584512   5.994806   5.251489   7.420892
    42  H    5.769740   4.099238   4.480527   3.677227   6.915437
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499192   0.000000
    18  C    2.524252   1.399369   0.000000
    19  C    2.513860   1.397708   2.404319   0.000000
    20  C    3.801075   2.423392   1.389129   2.776664   0.000000
    21  H    2.730772   2.152878   1.084861   3.389609   2.144705
    22  C    3.796688   2.424701   2.778121   1.391540   2.404384
    23  H    2.707484   2.146836   3.386823   1.084493   3.861119
    24  C    4.304580   2.805977   2.412684   2.411869   1.392856
    25  H    4.666599   3.402360   2.144117   3.861565   1.084923
    26  H    4.659306   3.403316   3.862973   2.146523   3.390343
    27  H    5.389228   3.890674   3.395765   3.396180   2.153307
    28  C    3.170081   4.151328   4.189251   5.458937   5.490817
    29  C    2.841989   3.985680   4.201542   5.260800   5.564724
    30  C    4.068680   5.269513   5.497659   6.493575   6.839181
    31  C    5.187588   6.393467   6.526047   7.655999   7.850873
    32  C    5.391619   6.518829   6.544445   7.811312   7.825621
    33  C    4.511935   5.508226   5.475929   6.798425   6.717567
    34  H    2.772859   3.497731   3.464399   4.774144   4.700121
    35  H    4.391016   5.572320   5.889518   6.697885   7.201114
    36  H    6.133213   7.364378   7.518289   8.600208   8.837094
    37  H    5.093312   5.951906   5.829730   7.200624   6.968240
    38  S    1.807316   2.750333   3.188160   3.900839   4.505756
    39  C    6.831995   7.946003   7.924456   9.230392   9.163021
    40  H    7.495485   8.659616   8.663459   9.946183   9.923332
    41  H    7.283258   8.252174   8.056767   9.573213   9.205477
    42  H    7.062598   8.233019   8.328812   9.445849   9.579342
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862965   0.000000
    23  H    4.285427   2.150212   0.000000
    24  C    3.393092   1.390482   3.394108   0.000000
    25  H    2.463061   3.389686   4.946022   2.152204   0.000000
    26  H    4.947818   1.084920   2.471294   2.150552   4.290160
    27  H    4.287930   2.152110   4.291558   1.084698   2.482353
    28  C    3.472847   6.514584   5.819424   6.532972   5.864519
    29  C    3.572738   6.404071   5.528614   6.536962   6.030692
    30  C    4.830458   7.663923   6.672787   7.818615   7.258118
    31  C    5.755894   8.814421   7.848914   8.905224   8.179248
    32  C    5.724133   8.915034   8.070204   8.926293   8.087037
    33  C    4.685179   7.836630   7.131583   7.806335   6.984518
    34  H    2.838049   5.738057   5.223083   5.712025   5.092488
    35  H    5.315211   7.876347   6.802054   8.101390   7.661736
    36  H    6.748130   9.775619   8.746970   9.886300   9.153258
    37  H    5.052619   8.153998   7.574336   8.056460   7.165661
    38  S    2.907817   5.035704   4.169868   5.288408   5.141501
    39  C    7.071992  10.316494   9.481390  10.291113   9.355476
    40  H    7.799148  11.063622  10.163725  11.058295  10.116144
    41  H    7.137563  10.561496   9.927961  10.401095   9.278318
    42  H    7.556803  10.568783   9.615756  10.633201   9.838484
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482176   0.000000
    28  C    7.505501   7.532074   0.000000
    29  C    7.366771   7.571228   1.395309   0.000000
    30  C    8.600979   8.845269   2.405850   1.391912   0.000000
    31  C    9.773404   9.918054   2.774075   2.411808   1.391259
    32  C    9.896635   9.912871   2.428795   2.811923   2.425937
    33  C    8.824247   8.773953   1.386713   2.408653   2.769910
    34  H    6.729871   6.687931   1.084728   2.154937   3.391811
    35  H    8.763277   9.121962   3.392755   2.152488   1.084962
    36  H   10.719227  10.897921   3.859663   3.389378   2.141242
    37  H    9.131892   8.973283   2.137767   3.388061   3.855978
    38  S    5.950894   6.329981   2.792777   1.781684   2.727702
    39  C   11.297507  11.253956   3.803827   4.316099   3.811437
    40  H   12.042994  12.032399   4.582804   4.828192   4.026681
    41  H   11.573386  11.308777   4.131305   4.829330   4.486717
    42  H   11.506703  11.609694   4.168038   4.796464   4.404178
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393082   0.000000
    33  C    2.392052   1.398382   0.000000
    34  H    3.858767   3.407010   2.144524   0.000000
    35  H    2.146471   3.402434   3.854529   4.294031   0.000000
    36  H    1.085668   2.148246   3.381004   4.944369   2.456972
    37  H    3.379347   2.151393   1.086119   2.456454   4.940545
    38  S    4.033661   4.592194   4.072975   2.954587   2.846899
    39  C    2.529549   1.504569   2.520703   4.664656   4.674155
    40  H    2.637860   2.155648   3.426367   5.534544   4.698202
    41  H    3.291636   2.156420   2.800322   4.861034   5.395365
    42  H    3.207511   2.151095   2.872202   4.925612   5.274696
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283542   0.000000
    38  S    4.868217   4.930249   0.000000
    39  C    2.738429   2.718467   6.096621   0.000000
    40  H    2.391349   3.774382   6.568692   1.092098   0.000000
    41  H    3.561516   2.697393   6.582460   1.093858   1.772145
    42  H    3.431411   2.847623   6.556058   1.094668   1.767771
                   41         42
    41  H    0.000000
    42  H    1.763053   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.797906   -1.639501    2.902407
      2          6           0       -3.121039   -1.218323    2.828843
      3          6           0       -3.674661   -0.882783    1.599776
      4          6           0       -2.929748   -0.952143    0.421883
      5          6           0       -1.597638   -1.343121    0.532780
      6          6           0       -1.027348   -1.702832    1.746988
      7          1           0       -1.359315   -1.917312    3.854560
      8          1           0       -3.724569   -1.161414    3.728295
      9          1           0       -4.707397   -0.561683    1.525419
     10          1           0        0.005829   -2.022974    1.798490
     11         53           0       -0.313911   -1.405852   -1.189300
     12          6           0       -3.604933   -0.649131   -0.921128
     13          8           0       -3.007868   -1.105047   -1.928206
     14          8           0       -4.673245   -0.015516   -0.888396
     15          6           0        1.758569   -1.006317   -0.841130
     16          6           0        2.244680   -0.222329    0.132746
     17          6           0        3.730266   -0.021151    0.121109
     18          6           0        4.285921    1.262087    0.173862
     19          6           0        4.591005   -1.118059    0.023585
     20          6           0        5.661665    1.442521    0.107144
     21          1           0        3.634073    2.125276    0.257060
     22          6           0        5.969531   -0.937772   -0.035978
     23          1           0        4.172877   -2.118464    0.001622
     24          6           0        6.510025    0.342777    0.002757
     25          1           0        6.073185    2.445944    0.136323
     26          1           0        6.621479   -1.802131   -0.105957
     27          1           0        7.584478    0.484722   -0.041654
     28          6           0        0.256538    2.150382   -0.550588
     29          6           0        0.132626    1.586448    0.719653
     30          6           0       -1.035740    1.793923    1.447178
     31          6           0       -2.068943    2.553253    0.907262
     32          6           0       -1.971392    3.100538   -0.370096
     33          6           0       -0.789388    2.886763   -1.086083
     34          1           0        1.160999    1.996192   -1.129216
     35          1           0       -1.154510    1.345574    2.428005
     36          1           0       -2.976653    2.697433    1.485145
     37          1           0       -0.685741    3.305492   -2.082867
     38         16           0        1.445514    0.661765    1.491459
     39          6           0       -3.103929    3.879705   -0.981639
     40          1           0       -3.908771    4.039403   -0.260942
     41          1           0       -2.764264    4.855842   -1.339843
     42          1           0       -3.522721    3.344929   -1.840083
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2614968           0.1130239           0.1021189
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3362.8478494198 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3362.8109198795 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3362.8055476771 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.58D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999817   -0.018993    0.000248    0.002360 Ang=  -2.19 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38535168.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for   3579.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.03D-15 for   2665    378.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for   3579.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.11D-15 for   3074   2616.
 Error on total polarization charges =  0.06470
 SCF Done:  E(RwB97XD) =  -8316.25176148     A.U. after   16 cycles
            NFock= 16  Conv=0.31D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000021925   -0.000006379   -0.000000868
      2        6           0.000007436    0.000030350   -0.000006632
      3        6           0.000007905    0.000008054   -0.000007920
      4        6          -0.000006957   -0.000020293   -0.000036147
      5        6          -0.000032311    0.000036752    0.000039608
      6        6           0.000097880    0.000060589   -0.000124256
      7        1          -0.000005111    0.000001422    0.000002611
      8        1           0.000003358   -0.000006056    0.000000344
      9        1          -0.000006452   -0.000003473    0.000004357
     10        1           0.000031917    0.000008148   -0.000051591
     11       53          -0.000107540    0.000027093    0.000202497
     12        6           0.000061831    0.000046168   -0.000002692
     13        8           0.000061438   -0.000038338   -0.000012718
     14        8          -0.000080053    0.000076257    0.000002231
     15        6           0.000012702   -0.000016436   -0.000126478
     16        6           0.000007089   -0.000044905    0.000027826
     17        6          -0.000022122    0.000029685   -0.000014592
     18        6           0.000037214   -0.000014360    0.000016035
     19        6           0.000005008    0.000010066   -0.000004249
     20        6          -0.000012479    0.000005066    0.000016038
     21        1           0.000001629    0.000002719   -0.000003870
     22        6           0.000015871    0.000011707    0.000005050
     23        1          -0.000007013    0.000002581    0.000010016
     24        6           0.000007481   -0.000021524   -0.000007468
     25        1           0.000005325   -0.000002306   -0.000000572
     26        1           0.000002625   -0.000006630    0.000000844
     27        1           0.000003455   -0.000005941    0.000001547
     28        6           0.000038103   -0.000107838    0.000047094
     29        6           0.000069876    0.000049304   -0.000068512
     30        6          -0.000061279    0.000147411    0.000093116
     31        6           0.000022726   -0.000034079    0.000064966
     32        6           0.000067426   -0.000002273   -0.000370269
     33        6          -0.000076548    0.000082068    0.000062999
     34        1           0.000008426   -0.000029989   -0.000016475
     35        1          -0.000039172   -0.000037233   -0.000000848
     36        1          -0.000031204   -0.000021593   -0.000016860
     37        1          -0.000009481   -0.000044728   -0.000020923
     38       16          -0.000024020   -0.000069632    0.000063884
     39        6          -0.000169040   -0.000306478    0.000158261
     40        1          -0.000012559    0.000109870    0.000032483
     41        1           0.000070843    0.000051946    0.000017040
     42        1           0.000077700    0.000043228    0.000025094
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000370269 RMS     0.000066811

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000864489 RMS     0.000122878
 Search for a local minimum.
 Step number  29 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29
 DE= -4.88D-05 DEPred=-5.39D-05 R= 9.05D-01
 TightC=F SS=  1.41D+00  RLast= 3.44D-01 DXNew= 8.4090D-02 1.0305D+00
 Trust test= 9.05D-01 RLast= 3.44D-01 DXMaxT set to 8.41D-02
 ITU=  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1
 ITU=  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00021   0.00479   0.00599   0.00641   0.01397
     Eigenvalues ---    0.01640   0.01720   0.01753   0.01780   0.01785
     Eigenvalues ---    0.01829   0.01888   0.01905   0.01989   0.02090
     Eigenvalues ---    0.02200   0.02274   0.02333   0.02387   0.02410
     Eigenvalues ---    0.02497   0.02548   0.02632   0.02657   0.02726
     Eigenvalues ---    0.02763   0.02828   0.02879   0.02893   0.02941
     Eigenvalues ---    0.02958   0.03507   0.04524   0.05675   0.06098
     Eigenvalues ---    0.06357   0.08500   0.10540   0.10695   0.11112
     Eigenvalues ---    0.11165   0.11214   0.11384   0.11587   0.11816
     Eigenvalues ---    0.11958   0.12128   0.12216   0.12233   0.12283
     Eigenvalues ---    0.12467   0.12569   0.12815   0.13526   0.13955
     Eigenvalues ---    0.14996   0.16804   0.17128   0.17947   0.18408
     Eigenvalues ---    0.18750   0.19045   0.19146   0.19329   0.19429
     Eigenvalues ---    0.19515   0.19544   0.19708   0.20406   0.21079
     Eigenvalues ---    0.21853   0.22977   0.24508   0.25760   0.26510
     Eigenvalues ---    0.28271   0.28541   0.29454   0.30791   0.32596
     Eigenvalues ---    0.32944   0.33555   0.34267   0.34701   0.35650
     Eigenvalues ---    0.36021   0.36080   0.36103   0.36149   0.36172
     Eigenvalues ---    0.36250   0.36269   0.36290   0.36310   0.36442
     Eigenvalues ---    0.36484   0.37104   0.37984   0.39877   0.42101
     Eigenvalues ---    0.42263   0.42483   0.42623   0.43191   0.43539
     Eigenvalues ---    0.47492   0.47739   0.47787   0.47975   0.48029
     Eigenvalues ---    0.48131   0.51532   0.51658   0.51716   0.54518
     Eigenvalues ---    0.56698   0.70057   0.78820   1.39334   4.33816
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    29   28   27   26   25   24   23   22   21   20
 RFO step:  Lambda=-1.62727922D-05.
 DIIS inversion failure, remove point  10.
 RFO-DIIS uses    9 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.25804    0.00000    0.00000    0.74196    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00981422 RMS(Int)=  0.00001534
 Iteration  2 RMS(Cart)=  0.00003819 RMS(Int)=  0.00000008
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000008
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62766   0.00005   0.00000   0.00000   0.00000   2.62766
    R2        2.62717   0.00002   0.00009   0.00000   0.00009   2.62726
    R3        2.04940   0.00000   0.00000   0.00000   0.00000   2.04941
    R4        2.62508   0.00004   0.00003   0.00000   0.00003   2.62511
    R5        2.04972   0.00000   0.00001   0.00000   0.00001   2.04974
    R6        2.63692  -0.00001   0.00001   0.00000   0.00001   2.63693
    R7        2.04857   0.00000   0.00001   0.00000   0.00001   2.04858
    R8        2.63187  -0.00009   0.00004   0.00000   0.00004   2.63190
    R9        2.89774   0.00001   0.00011   0.00000   0.00011   2.89785
   R10        2.62456  -0.00013  -0.00020   0.00000  -0.00020   2.62436
   R11        4.06069  -0.00025  -0.00032   0.00000  -0.00032   4.06037
   R12        2.04632   0.00004  -0.00002   0.00000  -0.00002   2.04630
   R13        4.04243  -0.00009   0.00132   0.00000   0.00132   4.04376
   R14        2.37426   0.00004   0.00002   0.00000   0.00002   2.37428
   R15        2.34800   0.00010   0.00019   0.00000   0.00019   2.34820
   R16        2.53489  -0.00001   0.00005   0.00000   0.00005   2.53495
   R17        2.83306   0.00004  -0.00006   0.00000  -0.00006   2.83300
   R18        3.41533   0.00004   0.00031   0.00000   0.00031   3.41564
   R19        2.64442   0.00002   0.00002   0.00000   0.00002   2.64445
   R20        2.64129   0.00000   0.00002   0.00000   0.00002   2.64130
   R21        2.62507   0.00000  -0.00001   0.00000  -0.00001   2.62507
   R22        2.05009   0.00000  -0.00001   0.00000  -0.00001   2.05008
   R23        2.62963   0.00001   0.00001   0.00000   0.00001   2.62964
   R24        2.04939  -0.00001  -0.00000   0.00000  -0.00000   2.04939
   R25        2.63212   0.00001   0.00001   0.00000   0.00001   2.63213
   R26        2.05021   0.00000   0.00001   0.00000   0.00001   2.05022
   R27        2.62763  -0.00002   0.00001   0.00000   0.00001   2.62764
   R28        2.05020   0.00000   0.00000   0.00000   0.00000   2.05021
   R29        2.04978   0.00000   0.00000   0.00000   0.00000   2.04978
   R30        2.63675  -0.00007   0.00022   0.00000   0.00022   2.63697
   R31        2.62051   0.00011  -0.00031   0.00000  -0.00031   2.62020
   R32        2.04984   0.00001  -0.00002   0.00000  -0.00002   2.04982
   R33        2.63033   0.00009  -0.00029   0.00000  -0.00029   2.63004
   R34        3.36690  -0.00000   0.00020   0.00000   0.00020   3.36709
   R35        2.62910  -0.00011   0.00022   0.00000   0.00022   2.62932
   R36        2.05028   0.00002   0.00004   0.00000   0.00004   2.05032
   R37        2.63254  -0.00002  -0.00024   0.00000  -0.00024   2.63231
   R38        2.05161   0.00002  -0.00002   0.00000  -0.00002   2.05160
   R39        2.64256  -0.00002   0.00018   0.00000   0.00018   2.64274
   R40        2.84322  -0.00006  -0.00019   0.00000  -0.00019   2.84304
   R41        2.05247  -0.00001   0.00003   0.00000   0.00003   2.05249
   R42        2.06377   0.00001  -0.00010   0.00000  -0.00010   2.06366
   R43        2.06709   0.00006   0.00013   0.00000   0.00013   2.06722
   R44        2.06862  -0.00006   0.00002   0.00000   0.00002   2.06864
    A1        2.09121  -0.00001   0.00002   0.00000   0.00002   2.09123
    A2        2.10466  -0.00000  -0.00008   0.00000  -0.00008   2.10458
    A3        2.08731   0.00001   0.00007   0.00000   0.00007   2.08737
    A4        2.09347   0.00003   0.00003   0.00000   0.00003   2.09350
    A5        2.09611  -0.00002  -0.00007   0.00000  -0.00007   2.09604
    A6        2.09355  -0.00001   0.00004   0.00000   0.00004   2.09359
    A7        2.12011  -0.00005  -0.00003   0.00000  -0.00003   2.12008
    A8        2.10820   0.00002  -0.00007   0.00000  -0.00007   2.10812
    A9        2.05487   0.00004   0.00011   0.00000   0.00011   2.05497
   A10        2.04580  -0.00005  -0.00011   0.00000  -0.00011   2.04569
   A11        2.08798   0.00020   0.00014   0.00000   0.00014   2.08812
   A12        2.14881  -0.00016  -0.00001   0.00000  -0.00001   2.14880
   A13        2.13539   0.00018   0.00020   0.00000   0.00020   2.13559
   A14        2.11273  -0.00006  -0.00013   0.00000  -0.00013   2.11260
   A15        2.03506  -0.00012  -0.00008   0.00000  -0.00008   2.03498
   A16        2.07967  -0.00010  -0.00013   0.00000  -0.00013   2.07954
   A17        2.09760   0.00010   0.00021   0.00000   0.00021   2.09781
   A18        2.10590   0.00000  -0.00008   0.00000  -0.00008   2.10581
   A19        2.02962  -0.00034   0.00126   0.00000   0.00126   2.03089
   A20        2.00543  -0.00013  -0.00019   0.00000  -0.00019   2.00524
   A21        2.04461   0.00010  -0.00005   0.00000  -0.00005   2.04455
   A22        2.23287   0.00003   0.00024   0.00000   0.00024   2.23311
   A23        2.18758  -0.00086  -0.00094   0.00000  -0.00094   2.18665
   A24        2.01739   0.00023  -0.00032   0.00000  -0.00032   2.01707
   A25        2.30697  -0.00039  -0.00070   0.00000  -0.00070   2.30627
   A26        1.95882   0.00015   0.00102   0.00000   0.00102   1.95984
   A27        2.11324   0.00004  -0.00004   0.00000  -0.00004   2.11321
   A28        2.10071  -0.00001   0.00007   0.00000   0.00007   2.10078
   A29        2.06890  -0.00003  -0.00005   0.00000  -0.00005   2.06885
   A30        2.10662   0.00001   0.00003   0.00000   0.00003   2.10665
   A31        2.08741  -0.00000  -0.00005   0.00000  -0.00005   2.08736
   A32        2.08910  -0.00001   0.00002   0.00000   0.00002   2.08911
   A33        2.10758   0.00002   0.00003   0.00000   0.00003   2.10761
   A34        2.08050  -0.00002  -0.00000   0.00000  -0.00000   2.08050
   A35        2.09508  -0.00000  -0.00003   0.00000  -0.00003   2.09505
   A36        2.09931   0.00000   0.00000   0.00000   0.00000   2.09932
   A37        2.08805   0.00000   0.00000   0.00000   0.00000   2.08805
   A38        2.09582  -0.00001  -0.00000   0.00000  -0.00000   2.09582
   A39        2.09809   0.00000   0.00000   0.00000   0.00000   2.09809
   A40        2.08845   0.00000   0.00002   0.00000   0.00002   2.08846
   A41        2.09662  -0.00000  -0.00001   0.00000  -0.00001   2.09661
   A42        2.08572  -0.00001  -0.00002   0.00000  -0.00002   2.08570
   A43        2.09795   0.00000   0.00001   0.00000   0.00001   2.09796
   A44        2.09950   0.00000   0.00001   0.00000   0.00001   2.09951
   A45        2.09346  -0.00002  -0.00000   0.00000  -0.00000   2.09346
   A46        2.09695  -0.00001  -0.00004   0.00000  -0.00004   2.09691
   A47        2.09254   0.00003   0.00003   0.00000   0.00003   2.09258
   A48        2.08304  -0.00001   0.00013   0.00000   0.00013   2.08317
   A49        2.13967   0.00011  -0.00117   0.00000  -0.00117   2.13850
   A50        2.05949  -0.00009   0.00110   0.00000   0.00110   2.06060
   A51        2.09657   0.00003  -0.00011   0.00000  -0.00011   2.09646
   A52        2.09764   0.00002   0.00001   0.00000   0.00001   2.09765
   A53        2.08872  -0.00004   0.00007   0.00000   0.00007   2.08879
   A54        2.11560  -0.00001  -0.00007   0.00000  -0.00007   2.11554
   A55        2.07925   0.00001   0.00003   0.00000   0.00003   2.07927
   A56        2.08799  -0.00001   0.00002   0.00000   0.00002   2.08800
   A57        2.05851   0.00003   0.00018   0.00000   0.00018   2.05869
   A58        2.12167  -0.00021   0.00039   0.00000   0.00039   2.12206
   A59        2.10286   0.00018  -0.00056   0.00000  -0.00056   2.10230
   A60        2.11882  -0.00002  -0.00015   0.00000  -0.00015   2.11867
   A61        2.07962   0.00000   0.00021   0.00000   0.00021   2.07983
   A62        2.08475   0.00002  -0.00006   0.00000  -0.00006   2.08468
   A63        1.82766  -0.00027  -0.00234   0.00000  -0.00234   1.82532
   A64        1.94146   0.00014   0.00068   0.00000   0.00068   1.94214
   A65        1.94067  -0.00013  -0.00057   0.00000  -0.00057   1.94010
   A66        1.93235  -0.00003  -0.00019   0.00000  -0.00019   1.93216
   A67        1.89068  -0.00004   0.00019   0.00000   0.00019   1.89086
   A68        1.88284   0.00003   0.00036   0.00000   0.00036   1.88320
   A69        1.87334   0.00002  -0.00047   0.00000  -0.00046   1.87287
    D1        0.01778   0.00000   0.00040   0.00000   0.00040   0.01818
    D2       -3.13508   0.00001   0.00024   0.00000   0.00024  -3.13484
    D3       -3.12652  -0.00001   0.00029   0.00000   0.00029  -3.12624
    D4        0.00380  -0.00000   0.00012   0.00000   0.00012   0.00393
    D5       -0.00108  -0.00001  -0.00000   0.00000  -0.00000  -0.00108
    D6        3.13368  -0.00001  -0.00039   0.00000  -0.00039   3.13329
    D7       -3.13998   0.00000   0.00011   0.00000   0.00011  -3.13987
    D8       -0.00523  -0.00000  -0.00028   0.00000  -0.00028  -0.00551
    D9       -0.00450  -0.00000  -0.00030   0.00000  -0.00030  -0.00480
   D10        3.13153   0.00001  -0.00003   0.00000  -0.00003   3.13150
   D11       -3.13484  -0.00000  -0.00014   0.00000  -0.00014  -3.13498
   D12        0.00119   0.00001   0.00013   0.00000   0.00013   0.00132
   D13       -0.02471   0.00001  -0.00018   0.00000  -0.00018  -0.02489
   D14        3.08097   0.00003   0.00028   0.00000   0.00028   3.08125
   D15        3.12228  -0.00000  -0.00045   0.00000  -0.00045   3.12183
   D16       -0.05523   0.00002   0.00002   0.00000   0.00002  -0.05521
   D17        0.04226  -0.00001   0.00060   0.00000   0.00060   0.04286
   D18       -3.09285   0.00005   0.00184   0.00000   0.00184  -3.09101
   D19       -3.06206  -0.00004   0.00012   0.00000   0.00012  -3.06195
   D20        0.08602   0.00002   0.00135   0.00000   0.00135   0.08737
   D21       -2.78991  -0.00000  -0.00053   0.00000  -0.00053  -2.79044
   D22        0.32820   0.00002  -0.00054   0.00000  -0.00054   0.32765
   D23        0.31355   0.00003  -0.00004   0.00000  -0.00004   0.31351
   D24       -2.85153   0.00004  -0.00005   0.00000  -0.00005  -2.85158
   D25       -0.02994   0.00001  -0.00052   0.00000  -0.00052  -0.03045
   D26        3.11853   0.00001  -0.00012   0.00000  -0.00012   3.11840
   D27        3.10544  -0.00004  -0.00170   0.00000  -0.00170   3.10374
   D28       -0.02928  -0.00004  -0.00131   0.00000  -0.00131  -0.03059
   D29        2.60143  -0.00012   0.00047   0.00000   0.00047   2.60190
   D30       -0.53404  -0.00007   0.00163   0.00000   0.00163  -0.53240
   D31       -0.50923   0.00041  -0.00241   0.00000  -0.00241  -0.51164
   D32       -3.07326   0.00050   0.00174   0.00000   0.00174  -3.07151
   D33        0.06901   0.00045  -0.00097   0.00000  -0.00097   0.06804
   D34        2.24837  -0.00002  -0.00124   0.00000  -0.00124   2.24713
   D35       -0.86554  -0.00003  -0.00019   0.00000  -0.00019  -0.86573
   D36       -0.89376   0.00002   0.00094   0.00000   0.00094  -0.89282
   D37        2.27551   0.00000   0.00199   0.00000   0.00199   2.27750
   D38       -0.89416   0.00060  -0.00180   0.00000  -0.00180  -0.89596
   D39        2.24809   0.00055  -0.00445   0.00000  -0.00445   2.24364
   D40       -3.09503  -0.00001   0.00115   0.00000   0.00115  -3.09388
   D41        0.03507  -0.00001   0.00095   0.00000   0.00095   0.03602
   D42        0.01938   0.00000   0.00012   0.00000   0.00012   0.01949
   D43       -3.13371  -0.00000  -0.00008   0.00000  -0.00008  -3.13379
   D44        3.10132   0.00002  -0.00104   0.00000  -0.00104   3.10028
   D45       -0.04780   0.00001  -0.00101   0.00000  -0.00101  -0.04881
   D46       -0.01329  -0.00000  -0.00002   0.00000  -0.00002  -0.01330
   D47        3.12077  -0.00001   0.00001   0.00000   0.00001   3.12079
   D48       -0.01367  -0.00000  -0.00006   0.00000  -0.00006  -0.01373
   D49        3.12745  -0.00000  -0.00016   0.00000  -0.00016   3.12729
   D50        3.13943  -0.00000   0.00013   0.00000   0.00013   3.13956
   D51       -0.00263  -0.00000   0.00003   0.00000   0.00003  -0.00261
   D52        0.00144  -0.00000  -0.00014   0.00000  -0.00014   0.00130
   D53        3.13571  -0.00001   0.00009   0.00000   0.00009   3.13579
   D54       -3.13256   0.00001  -0.00017   0.00000  -0.00017  -3.13273
   D55        0.00171   0.00000   0.00006   0.00000   0.00006   0.00177
   D56        0.00146   0.00000  -0.00009   0.00000  -0.00009   0.00137
   D57       -3.13346   0.00000  -0.00007   0.00000  -0.00007  -3.13353
   D58       -3.13966   0.00000   0.00001   0.00000   0.00001  -3.13965
   D59        0.00860   0.00000   0.00003   0.00000   0.00003   0.00864
   D60        0.00461   0.00000   0.00019   0.00000   0.00019   0.00480
   D61        3.13953  -0.00000   0.00017   0.00000   0.00017   3.13969
   D62       -3.12963   0.00000  -0.00003   0.00000  -0.00003  -3.12966
   D63        0.00529   0.00000  -0.00006   0.00000  -0.00006   0.00523
   D64       -0.02206  -0.00001  -0.00048   0.00000  -0.00048  -0.02254
   D65       -3.11482  -0.00015  -0.00225   0.00000  -0.00225  -3.11707
   D66       -3.14058   0.00005   0.00000   0.00000   0.00000  -3.14058
   D67        0.04985  -0.00009  -0.00177   0.00000  -0.00178   0.04808
   D68        0.01857   0.00000   0.00005   0.00000   0.00005   0.01863
   D69       -3.12327   0.00004   0.00055   0.00000   0.00055  -3.12272
   D70        3.13714  -0.00006  -0.00042   0.00000  -0.00042   3.13672
   D71       -0.00470  -0.00003   0.00007   0.00000   0.00007  -0.00463
   D72        0.00360   0.00001   0.00030   0.00000   0.00030   0.00391
   D73        3.12046  -0.00005  -0.00097   0.00000  -0.00097   3.11949
   D74        3.09860   0.00015   0.00194   0.00000   0.00194   3.10054
   D75       -0.06773   0.00009   0.00066   0.00000   0.00066  -0.06707
   D76       -0.62083   0.00025  -0.00440   0.00000  -0.00439  -0.62522
   D77        2.56898   0.00011  -0.00612   0.00000  -0.00612   2.56285
   D78        0.01903   0.00000   0.00030   0.00000   0.00030   0.01933
   D79        3.13215  -0.00003  -0.00062   0.00000  -0.00062   3.13153
   D80       -3.09795   0.00007   0.00157   0.00000   0.00157  -3.09638
   D81        0.01517   0.00003   0.00065   0.00000   0.00065   0.01582
   D82       -0.02243  -0.00002  -0.00071   0.00000  -0.00071  -0.02313
   D83        3.10131   0.00002  -0.00038   0.00000  -0.00038   3.10093
   D84       -3.13540   0.00002   0.00021   0.00000   0.00021  -3.13519
   D85       -0.01167   0.00005   0.00054   0.00000   0.00054  -0.01112
   D86        0.00361   0.00002   0.00053   0.00000   0.00053   0.00414
   D87       -3.13773  -0.00002   0.00003   0.00000   0.00003  -3.13770
   D88       -3.12032  -0.00002   0.00019   0.00000   0.00019  -3.12013
   D89        0.02152  -0.00006  -0.00030   0.00000  -0.00030   0.02122
   D90        0.11598   0.00004   0.00767   0.00000   0.00767   0.12364
   D91        2.22488   0.00000   0.00797   0.00000   0.00797   2.23286
   D92       -1.97739  -0.00007   0.00689   0.00000   0.00689  -1.97050
   D93       -3.04392   0.00008   0.00801   0.00000   0.00801  -3.03591
   D94       -0.93502   0.00004   0.00832   0.00000   0.00832  -0.92670
   D95        1.14589  -0.00003   0.00724   0.00000   0.00724   1.15313
         Item               Value     Threshold  Converged?
 Maximum Force            0.000864     0.000450     NO 
 RMS     Force            0.000123     0.000300     YES
 Maximum Displacement     0.033371     0.001800     NO 
 RMS     Displacement     0.009827     0.001200     NO 
 Predicted change in Energy=-4.071029D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.341876   -3.024440    2.175883
      2          6           0       -2.696791   -2.749915    2.325314
      3          6           0       -3.379314   -2.063500    1.328953
      4          6           0       -2.734483   -1.630921    0.169548
      5          6           0       -1.369836   -1.889170    0.065723
      6          6           0       -0.670097   -2.591327    1.038331
      7          1           0       -0.802180   -3.571992    2.940773
      8          1           0       -3.223885   -3.080242    3.213893
      9          1           0       -4.437683   -1.850409    1.427144
     10          1           0        0.386732   -2.795053    0.919245
     11         53           0       -0.236502   -1.196864   -1.623357
     12          6           0       -3.544474   -0.947219   -0.938610
     13          8           0       -2.999232   -0.949815   -2.070549
     14          8           0       -4.655262   -0.485858   -0.626553
     15          6           0        1.818782   -0.725120   -1.259645
     16          6           0        2.318970   -0.287905   -0.094267
     17          6           0        3.775793    0.065613   -0.107377
     18          6           0        4.223825    1.300508    0.374875
     19          6           0        4.714217   -0.824840   -0.636590
     20          6           0        5.568423    1.642793    0.307299
     21          1           0        3.511217    2.001779    0.795973
     22          6           0        6.062238   -0.484972   -0.697593
     23          1           0        4.381600   -1.792663   -0.995488
     24          6           0        6.494174    0.750779   -0.228760
     25          1           0        5.894849    2.610215    0.674189
     26          1           0        6.776166   -1.191934   -1.106944
     27          1           0        7.544880    1.016362   -0.274058
     28          6           0        0.100610    1.950803    0.217314
     29          6           0        0.123395    0.962250    1.201920
     30          6           0       -0.998414    0.771382    2.003237
     31          6           0       -2.131041    1.557902    1.817563
     32          6           0       -2.179347    2.530035    0.821093
     33          6           0       -1.042189    2.712799    0.027869
     34          1           0        0.967472    2.109881   -0.415030
     35          1           0       -1.002878   -0.006960    2.759115
     36          1           0       -3.000525    1.389027    2.445365
     37          1           0       -1.052069    3.466771   -0.753868
     38         16           0        1.565825   -0.031427    1.528683
     39          6           0       -3.417541    3.349671    0.579213
     40          1           0       -4.172681    3.162422    1.345543
     41          1           0       -3.188557    4.419356    0.575754
     42          1           0       -3.857954    3.107753   -0.393326
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390499   0.000000
     3  C    2.406626   1.389150   0.000000
     4  C    2.811873   2.429176   1.395404   0.000000
     5  C    2.396330   2.758159   2.379946   1.392743   0.000000
     6  C    1.390287   2.406026   2.775413   2.436976   1.388749
     7  H    1.084501   2.155029   3.393395   3.896311   3.379354
     8  H    2.150008   1.084673   2.147305   3.407063   3.842801
     9  H    3.394551   2.155580   1.084063   2.128524   3.356584
    10  H    2.149383   3.389274   3.858255   3.414562   2.152824
    11  I    4.358453   4.904793   4.398234   3.105289   2.148656
    12  C    4.343542   3.823805   2.532825   1.533476   2.573910
    13  O    5.008301   4.759773   3.597411   2.356275   2.846222
    14  O    5.027582   4.204175   2.817979   2.373677   3.639033
    15  C    5.203795   6.110820   5.959220   4.857498   3.644022
    16  C    5.103333   6.088820   6.135857   5.235521   4.024541
    17  C    6.399394   7.465890   7.602086   6.733394   5.507144
    18  C    7.275015   8.252579   8.368664   7.553376   6.446601
    19  C    7.030258   8.209862   8.420386   7.535434   6.216248
    20  C    8.545578   9.575073   9.738706   8.926053   7.789259
    21  H    7.121766   7.965980   8.018103   7.252426   6.284698
    22  C    8.338266   9.538791   9.784761   8.913329   7.601983
    23  H    6.658307   7.877034   8.106057   7.212635   5.849316
    24  C    9.024316  10.161298  10.384238   9.539352   8.300524
    25  H    9.293795  10.260287  10.405885   9.628461   8.566816
    26  H    8.946377  10.195323  10.479838   9.605966   8.259457
    27  H   10.065026  11.217549  11.462688  10.624039   9.382416
    28  C    5.538033   5.862241   5.427729   4.568236   4.114679
    29  C    4.357674   4.795376   4.630364   3.994720   3.413396
    30  C    3.815238   3.922723   3.762964   3.485313   3.312167
    31  C    4.663586   4.374376   3.861538   3.639874   3.940898
    32  C    5.778322   5.514372   4.774767   4.248086   4.555794
    33  C    6.133489   6.152821   5.474304   4.663886   4.613773
    34  H    6.197353   6.674873   6.273208   5.295262   4.656881
    35  H    3.091968   3.252895   3.452849   3.513055   3.306317
    36  H    4.722544   4.151808   3.648260   3.790806   4.366740
    37  H    7.127640   7.129773   6.351229   5.446988   5.427597
    38  S    4.222762   5.118075   5.350104   4.785214   3.769557
    39  C    6.891083   6.385397   5.464978   5.043876   5.648205
    40  H    6.854209   6.172028   5.285827   5.140770   5.917133
    41  H    7.834587   7.396029   6.529251   6.080875   6.585240
    42  H    7.108816   6.561370   5.471489   4.902452   5.600955
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144396   0.000000
     8  H    3.390271   2.486175   0.000000
     9  H    3.859383   4.297883   2.485611   0.000000
    10  H    1.082854   2.470571   4.287574   4.942195   0.000000
    11  I    3.035970   5.176148   5.989203   5.232839   3.067157
    12  C    3.856609   5.427635   4.679300   2.685213   4.724458
    13  O    4.217175   6.067635   5.702149   3.887682   4.879398
    14  O    4.804829   6.090672   4.850639   2.475281   5.757046
    15  C    3.867550   5.711185   7.140562   6.901338   3.329106
    16  C    3.939931   5.453281   7.033087   7.099892   3.323634
    17  C    5.304518   6.594029   8.361981   8.572460   4.552262
    18  C    6.287848   7.455590   9.095020   9.276706   5.638550
    19  C    5.909034   7.125659   9.106400   9.437588   5.002948
    20  C    7.575046   8.643711  10.395193  10.657330   6.849735
    21  H    6.216008   7.366986   8.776951   8.855662   5.726011
    22  C    7.264607   8.359883  10.405154  10.799411   6.337351
    23  H    5.503992   6.747720   8.787499   9.146159   4.542021
    24  C    8.006371   9.053677  10.998602  11.358419   7.154836
    25  H    8.383744   9.391873  11.044578  11.279421   7.721161
    26  H    7.874474   8.915157  11.056055  11.515451   6.892046
    27  H    9.067725  10.052937  12.038034  12.437616   8.196947
    28  C    4.679638   6.223626   6.733734   6.042269   4.806009
    29  C    3.644763   4.943647   5.620859   5.363320   3.777112
    30  C    3.513780   4.447739   4.610143   4.362825   3.976572
    31  C    4.467400   5.416944   4.965523   4.133958   5.108265
    32  C    5.343536   6.604874   6.188033   4.965448   5.911933
    33  C    5.412323   6.931176   6.962030   5.857493   5.759583
    34  H    5.186063   6.832039   7.594336   6.949332   5.116242
    35  H    3.122626   3.575295   3.818999   4.119506   3.617955
    36  H    4.822225   5.448840   4.540362   3.687295   5.595451
    37  H    6.329174   7.953427   7.957594   6.670203   6.639269
    38  S    3.434076   4.487432   5.922544   6.273843   3.065828
    39  C    6.561608   7.767013   6.951462   5.366611   7.235036
    40  H    6.743004   7.697881   6.584968   5.020495   7.514086
    41  H    7.463665   8.668896   7.950157   6.449430   8.059056
    42  H    6.685177   8.066781   7.190643   5.313527   7.388052
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387312   0.000000
    13  O    2.809571   1.256416   0.000000
    14  O    4.585258   1.242612   2.245621   0.000000
    15  C    2.139865   5.377444   4.890942   6.509324   0.000000
    16  C    3.113641   5.960502   5.712012   6.997316   1.341436
    17  C    4.471080   7.436604   7.126437   8.465008   2.404760
    18  C    5.488563   8.192924   7.950887   9.112198   3.543876
    19  C    5.061792   8.265118   7.846602   9.375615   2.963391
    20  C    6.744497   9.555383   9.261776  10.484607   4.703417
    21  H    5.489069   7.841438   7.701610   8.654670   3.811283
    22  C    6.406088   9.620847   9.176673  10.717736   4.287248
    23  H    4.698517   7.971240   7.506186   9.138311   2.788810
    24  C    7.144243  10.205956   9.818806  11.224858   5.010019
    25  H    7.574037  10.215541   9.965545  11.071696   5.610570
    26  H    7.031659  10.324914   9.825761  11.463284   4.981656
    27  H    8.201762  11.281448  10.875272  12.297333   6.065669
    28  C    3.661902   4.798055   4.822543   5.409968   3.506292
    29  C    3.574002   4.656308   4.910788   5.317508   3.432325
    30  C    4.196032   4.253290   4.854021   4.676429   4.563168
    31  C    4.797702   3.983706   4.707421   4.064770   5.502953
    32  C    4.862073   4.129336   4.598169   4.161904   5.559724
    33  C    4.319854   4.537757   4.652753   4.869699   4.654259
    34  H    3.720776   5.475186   5.276099   6.196592   3.078203
    35  H    4.605352   4.584426   5.310372   5.003199   4.962655
    36  H    5.557082   4.147917   5.085633   3.961065   6.436026
    37  H    4.813591   5.072428   5.003131   5.349999   5.105834
    38  S    3.813395   5.748162   5.885376   6.599506   2.884436
    39  C    5.970034   4.558855   5.067721   4.206793   6.885085
    40  H    6.581128   4.743537   5.473313   4.175164   7.602474
    41  H    6.715106   5.587495   5.988886   5.259077   7.409978
    42  H    5.758265   4.103461   4.473738   3.688378   6.904111
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499160   0.000000
    18  C    2.524208   1.399381   0.000000
    19  C    2.513886   1.397718   2.404299   0.000000
    20  C    3.801025   2.423422   1.389125   2.776654   0.000000
    21  H    2.730683   2.152853   1.084856   3.389575   2.144707
    22  C    3.796696   2.424734   2.778110   1.391543   2.404381
    23  H    2.707571   2.146842   3.386812   1.084492   3.861109
    24  C    4.304565   2.806026   2.412687   2.411876   1.392861
    25  H    4.666534   3.402388   2.144118   3.861559   1.084927
    26  H    4.659333   3.403352   3.862966   2.146538   3.390340
    27  H    5.389209   3.890723   3.395771   3.396190   2.153317
    28  C    3.167020   4.143227   4.177153   5.451488   5.477220
    29  C    2.839637   3.982239   4.196660   5.258276   5.559840
    30  C    4.065298   5.267433   5.495754   6.492362   6.838049
    31  C    5.183116   6.389288   6.521650   7.652312   7.846646
    32  C    5.386420   6.511461   6.535400   7.803926   7.815313
    33  C    4.507386   5.498985   5.463138   6.789154   6.702476
    34  H    2.771067   3.487169   3.447154   4.764429   4.680671
    35  H    4.388097   5.572947   5.891732   6.699621   7.205213
    36  H    6.128528   7.361141   7.515717   8.597494   8.835304
    37  H    5.088867   5.940882   5.813933   7.189001   6.948661
    38  S    1.807478   2.751375   3.189089   3.902600   4.507281
    39  C    6.825913   7.937285   7.913993   9.221183   9.150678
    40  H    7.491284   8.653290   8.655070   9.940024   9.913442
    41  H    7.275994   8.241597   8.044313   9.561654   9.190543
    42  H    7.055091   8.222559   8.316936   9.434330   9.565227
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862949   0.000000
    23  H    4.285403   2.150196   0.000000
    24  C    3.393097   1.390487   3.394103   0.000000
    25  H    2.463073   3.389689   4.946016   2.152210   0.000000
    26  H    4.947806   1.084922   2.471284   2.150549   4.290162
    27  H    4.287942   2.152118   4.291553   1.084698   2.482366
    28  C    3.459723   6.504696   5.814748   6.520482   5.849510
    29  C    3.566897   6.400974   5.527247   6.532870   6.025278
    30  C    4.827850   7.663271   6.671673   7.817999   7.257049
    31  C    5.751152   8.810742   7.845637   8.901304   8.174936
    32  C    5.715086   8.906201   8.064224   8.916160   8.075931
    33  C    4.672156   7.824636   7.124881   7.791800   6.967837
    34  H    2.819371   5.724487   5.217571   5.694408   5.071073
    35  H    5.316580   7.879924   6.802822   8.106007   7.666497
    36  H    6.745276   9.773625   8.744048   9.884716   9.151833
    37  H    5.037042   8.138355   7.566028   8.037296   7.143718
    38  S    2.907807   5.037832   4.171568   5.290470   5.142848
    39  C    7.061975  10.305384   9.473641  10.278577   9.342185
    40  H    7.790469  11.055834  10.159183  11.048811  10.104989
    41  H    7.126020  10.547563   9.917926  10.385614   9.262341
    42  H    7.546012  10.555116   9.605567  10.618331   9.823661
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482175   0.000000
    28  C    7.496233   7.518762   0.000000
    29  C    7.364152   7.567026   1.395423   0.000000
    30  C    8.600694   8.844996   2.405911   1.391759   0.000000
    31  C    9.769989   9.914212   2.774065   2.411700   1.391378
    32  C    9.887952   9.902078   2.428634   2.811689   2.425887
    33  C    8.812572   8.758243   1.386549   2.408610   2.770035
    34  H    6.717266   6.669180   1.084718   2.155006   3.391799
    35  H    8.767218   9.127514   3.392827   2.152374   1.084983
    36  H   10.717460  10.896775   3.859643   3.389272   2.141357
    37  H    9.116439   8.952221   2.137761   3.388134   3.856116
    38  S    5.953232   6.332207   2.792092   1.781789   2.728557
    39  C   11.286318  11.240421   3.803313   4.315758   3.811508
    40  H   12.035463  12.022059   4.582787   4.828835   4.028102
    41  H   11.559142  11.291999   4.128057   4.828322   4.488001
    42  H   11.492653  11.593652   4.169130   4.795741   4.402171
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.392957   0.000000
    33  C    2.392152   1.398476   0.000000
    34  H    3.858748   3.406905   2.144389   0.000000
    35  H    2.146640   3.402403   3.854651   4.294007   0.000000
    36  H    1.085660   2.148137   3.381086   4.944339   2.457195
    37  H    3.379382   2.151449   1.086133   2.456523   4.940676
    38  S    4.034381   4.592176   4.072463   2.953176   2.848297
    39  C    2.529630   1.504471   2.520294   4.664111   4.674349
    40  H    2.639239   2.156001   3.426136   5.534314   4.700087
    41  H    3.293684   2.155976   2.796322   4.856738   5.397827
    42  H    3.205043   2.150882   2.874357   4.927571   5.271696
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283526   0.000000
    38  S    4.869245   4.929584   0.000000
    39  C    2.738713   2.717770   6.096495   0.000000
    40  H    2.393426   3.773377   6.569982   1.092044   0.000000
    41  H    3.565627   2.690706   6.581922   1.093925   1.772274
    42  H    3.427444   2.851644   6.554841   1.094679   1.767967
                   41         42
    41  H    0.000000
    42  H    1.762814   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.802457   -1.676765    2.886402
      2          6           0       -3.124719   -1.251873    2.818736
      3          6           0       -3.678117   -0.899501    1.594267
      4          6           0       -2.933674   -0.955080    0.415340
      5          6           0       -1.602197   -1.349730    0.520955
      6          6           0       -1.032274   -1.726552    1.730012
      7          1           0       -1.364265   -1.967859    3.834766
      8          1           0       -3.727785   -1.205322    3.719103
      9          1           0       -4.710219   -0.575321    1.524522
     10          1           0        0.000352   -2.049137    1.776869
     11         53           0       -0.318333   -1.389419   -1.201497
     12          6           0       -3.608437   -0.633214   -0.923557
     13          8           0       -3.011991   -1.076852   -1.936482
     14          8           0       -4.675794    0.001713   -0.882314
     15          6           0        1.756025   -0.999257   -0.849595
     16          6           0        2.243508   -0.228254    0.133952
     17          6           0        3.729222   -0.028207    0.123249
     18          6           0        4.285978    1.253889    0.190467
     19          6           0        4.588988   -1.124465    0.010830
     20          6           0        5.661715    1.434136    0.123191
     21          1           0        3.634914    2.116468    0.285265
     22          6           0        5.967536   -0.944479   -0.049179
     23          1           0        4.170093   -2.124236   -0.022457
     24          6           0        6.509062    0.335128    0.003833
     25          1           0        6.074028    2.436849    0.163577
     26          1           0        6.618710   -1.808393   -0.130926
     27          1           0        7.583527    0.476830   -0.041064
     28          6           0        0.271796    2.160812   -0.525384
     29          6           0        0.137640    1.579099    0.735893
     30          6           0       -1.036238    1.776604    1.456999
     31          6           0       -2.065192    2.543539    0.919415
     32          6           0       -1.957596    3.107989   -0.349501
     33          6           0       -0.769765    2.904418   -1.058974
     34          1           0        1.180810    2.014433   -1.098865
     35          1           0       -1.163159    1.313774    2.430070
     36          1           0       -2.977663    2.679417    1.491771
     37          1           0       -0.658494    3.336727   -2.049132
     38         16           0        1.444493    0.641288    1.502326
     39          6           0       -3.084961    3.895341   -0.959875
     40          1           0       -3.892720    4.052484   -0.241967
     41          1           0       -2.740015    4.872888   -1.309284
     42          1           0       -3.501106    3.368660   -1.824601
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2614985           0.1130250           0.1021631
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3362.9808779514 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3362.9439487440 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3362.9385764026 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.60D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999987   -0.005002    0.000160    0.000897 Ang=  -0.58 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38170467.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.77D-15 for   1605.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.93D-15 for   1872     59.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.77D-15 for    131.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.06D-15 for   1777    557.
 Error on total polarization charges =  0.06471
 SCF Done:  E(RwB97XD) =  -8316.25176402     A.U. after   14 cycles
            NFock= 14  Conv=0.52D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000015378   -0.000008558    0.000001654
      2        6           0.000015121   -0.000004414   -0.000012590
      3        6           0.000015578    0.000007920   -0.000009827
      4        6          -0.000038557   -0.000051814   -0.000016113
      5        6          -0.000005095    0.000079758   -0.000006383
      6        6           0.000058618    0.000066242   -0.000021055
      7        1          -0.000004823    0.000001133   -0.000002610
      8        1          -0.000000205   -0.000000413   -0.000004421
      9        1          -0.000001093   -0.000005610   -0.000013292
     10        1           0.000041613    0.000009949   -0.000022585
     11       53          -0.000056861   -0.000014818    0.000006040
     12        6           0.000012203    0.000056796    0.000057367
     13        8          -0.000015996    0.000002526    0.000007012
     14        8           0.000004088    0.000063472   -0.000044409
     15        6          -0.000016122   -0.000015225   -0.000052452
     16        6           0.000052172   -0.000049327    0.000044301
     17        6           0.000000800    0.000005365   -0.000029728
     18        6           0.000021150   -0.000016407    0.000020338
     19        6           0.000000077   -0.000001497    0.000009759
     20        6          -0.000009096    0.000001298    0.000018464
     21        1           0.000001771    0.000008770   -0.000000507
     22        6           0.000017260    0.000013535    0.000003816
     23        1          -0.000010298    0.000004459    0.000004742
     24        6           0.000002733   -0.000020835   -0.000002916
     25        1           0.000004154   -0.000005424    0.000003177
     26        1           0.000001999   -0.000006381    0.000003496
     27        1           0.000002585   -0.000005578    0.000001832
     28        6           0.000051245   -0.000157022    0.000053593
     29        6           0.000091272    0.000101453   -0.000081823
     30        6          -0.000120336    0.000130842    0.000068257
     31        6           0.000018400   -0.000065793    0.000074347
     32        6           0.000134071    0.000086663   -0.000343928
     33        6          -0.000113839    0.000062271    0.000056076
     34        1           0.000001156   -0.000022047   -0.000013741
     35        1          -0.000009230    0.000001325    0.000016363
     36        1          -0.000023506   -0.000012592   -0.000005043
     37        1           0.000006404   -0.000037592    0.000003350
     38       16          -0.000028532   -0.000081133    0.000026634
     39        6          -0.000119048   -0.000200860    0.000082634
     40        1          -0.000022183    0.000068447    0.000043784
     41        1           0.000024543    0.000012571    0.000040491
     42        1           0.000031184   -0.000001454    0.000035900
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000343928 RMS     0.000056604

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000589720 RMS     0.000110732
 Search for a local minimum.
 Step number  30 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30
 DE= -2.54D-06 DEPred=-4.07D-06 R= 6.24D-01
 TightC=F SS=  1.41D+00  RLast= 2.25D-02 DXNew= 1.4142D-01 6.7546D-02
 Trust test= 6.24D-01 RLast= 2.25D-02 DXMaxT set to 8.41D-02
 ITU=  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0
 ITU=  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00025   0.00265   0.00573   0.00578   0.01454
     Eigenvalues ---    0.01586   0.01738   0.01744   0.01760   0.01795
     Eigenvalues ---    0.01832   0.01877   0.01896   0.01971   0.02095
     Eigenvalues ---    0.02181   0.02248   0.02336   0.02382   0.02418
     Eigenvalues ---    0.02476   0.02542   0.02567   0.02659   0.02725
     Eigenvalues ---    0.02798   0.02820   0.02876   0.02904   0.02922
     Eigenvalues ---    0.02957   0.03205   0.04134   0.05524   0.06003
     Eigenvalues ---    0.06515   0.08489   0.10542   0.10679   0.10789
     Eigenvalues ---    0.11166   0.11179   0.11394   0.11587   0.11816
     Eigenvalues ---    0.11847   0.12132   0.12191   0.12232   0.12258
     Eigenvalues ---    0.12468   0.12580   0.12751   0.13242   0.14106
     Eigenvalues ---    0.14832   0.16199   0.17287   0.17321   0.18673
     Eigenvalues ---    0.18714   0.19068   0.19209   0.19385   0.19480
     Eigenvalues ---    0.19562   0.19599   0.20139   0.20517   0.21254
     Eigenvalues ---    0.22135   0.23385   0.24583   0.25648   0.26690
     Eigenvalues ---    0.28196   0.28704   0.29740   0.30917   0.32413
     Eigenvalues ---    0.32988   0.33637   0.34204   0.34689   0.35644
     Eigenvalues ---    0.36021   0.36074   0.36103   0.36146   0.36189
     Eigenvalues ---    0.36242   0.36263   0.36272   0.36306   0.36446
     Eigenvalues ---    0.36487   0.36878   0.37931   0.39855   0.41383
     Eigenvalues ---    0.42285   0.42444   0.42626   0.42768   0.43587
     Eigenvalues ---    0.47571   0.47601   0.47785   0.47796   0.48016
     Eigenvalues ---    0.48154   0.51527   0.51677   0.51710   0.54912
     Eigenvalues ---    0.56883   0.69957   0.78970   1.36683   4.20537
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    30   29   28   27   26   25   24   23   22   21
 RFO step:  Lambda=-2.47649043D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 RFO-DIIS uses    5 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:   -2.00000    0.63069    0.07638    0.23505    2.05788
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.02139625 RMS(Int)=  0.00012963
 Iteration  2 RMS(Cart)=  0.00018964 RMS(Int)=  0.00000075
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000075
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62766   0.00001  -0.00001  -0.00004  -0.00004   2.62762
    R2        2.62726   0.00000  -0.00000   0.00000   0.00000   2.62727
    R3        2.04941  -0.00000  -0.00000   0.00000   0.00000   2.04941
    R4        2.62511   0.00003   0.00001   0.00004   0.00005   2.62516
    R5        2.04974  -0.00000   0.00000   0.00001   0.00001   2.04975
    R6        2.63693  -0.00002  -0.00002  -0.00013  -0.00015   2.63678
    R7        2.04858  -0.00000  -0.00001  -0.00006  -0.00007   2.04852
    R8        2.63190  -0.00001  -0.00001  -0.00010  -0.00011   2.63179
    R9        2.89785   0.00003  -0.00002  -0.00017  -0.00019   2.89766
   R10        2.62436  -0.00003  -0.00002  -0.00025  -0.00027   2.62409
   R11        4.06037  -0.00015  -0.00028  -0.00249  -0.00277   4.05760
   R12        2.04630   0.00004   0.00002   0.00011   0.00013   2.04643
   R13        4.04376  -0.00007  -0.00007  -0.00118  -0.00125   4.04251
   R14        2.37428  -0.00001   0.00003   0.00024   0.00027   2.37456
   R15        2.34820   0.00001  -0.00003  -0.00012  -0.00015   2.34804
   R16        2.53495   0.00002   0.00008   0.00050   0.00058   2.53553
   R17        2.83300   0.00003   0.00005   0.00036   0.00041   2.83341
   R18        3.41564   0.00005   0.00010   0.00041   0.00051   3.41615
   R19        2.64445   0.00002   0.00001   0.00006   0.00007   2.64451
   R20        2.64130  -0.00001  -0.00000  -0.00006  -0.00006   2.64124
   R21        2.62507  -0.00000  -0.00000  -0.00003  -0.00003   2.62503
   R22        2.05008   0.00001   0.00000   0.00004   0.00004   2.05013
   R23        2.62964   0.00002   0.00001   0.00009   0.00010   2.62974
   R24        2.04939  -0.00001  -0.00000  -0.00001  -0.00001   2.04938
   R25        2.63213   0.00001   0.00001   0.00012   0.00013   2.63226
   R26        2.05022   0.00000  -0.00000  -0.00001  -0.00001   2.05021
   R27        2.62764  -0.00001  -0.00001  -0.00013  -0.00014   2.62750
   R28        2.05021   0.00000   0.00000   0.00002   0.00002   2.05023
   R29        2.04978   0.00000   0.00000   0.00001   0.00002   2.04980
   R30        2.63697  -0.00008  -0.00016  -0.00113  -0.00129   2.63568
   R31        2.62020   0.00017   0.00019   0.00131   0.00150   2.62170
   R32        2.04982   0.00001   0.00000  -0.00001  -0.00000   2.04982
   R33        2.63004   0.00009   0.00019   0.00133   0.00152   2.63156
   R34        3.36709   0.00003   0.00001   0.00004   0.00005   3.36714
   R35        2.62932  -0.00016  -0.00015  -0.00104  -0.00120   2.62813
   R36        2.05032   0.00001   0.00001   0.00002   0.00003   2.05035
   R37        2.63231  -0.00001   0.00017   0.00113   0.00130   2.63361
   R38        2.05160   0.00002   0.00001   0.00010   0.00012   2.05172
   R39        2.64274  -0.00001  -0.00016  -0.00117  -0.00133   2.64141
   R40        2.84304  -0.00002   0.00001  -0.00003  -0.00002   2.84302
   R41        2.05249  -0.00003  -0.00002  -0.00012  -0.00014   2.05235
   R42        2.06366   0.00003   0.00002   0.00018   0.00020   2.06387
   R43        2.06722   0.00001   0.00004  -0.00002   0.00002   2.06724
   R44        2.06864  -0.00004  -0.00008  -0.00017  -0.00025   2.06839
    A1        2.09123  -0.00001  -0.00001  -0.00009  -0.00010   2.09113
    A2        2.10458   0.00000   0.00000  -0.00002  -0.00002   2.10456
    A3        2.08737   0.00001   0.00001   0.00011   0.00012   2.08749
    A4        2.09350   0.00002   0.00002   0.00014   0.00016   2.09366
    A5        2.09604  -0.00001  -0.00001  -0.00014  -0.00015   2.09589
    A6        2.09359  -0.00001  -0.00000  -0.00001  -0.00001   2.09357
    A7        2.12008  -0.00001  -0.00001  -0.00006  -0.00007   2.12001
    A8        2.10812   0.00001   0.00001  -0.00006  -0.00005   2.10807
    A9        2.05497  -0.00000   0.00000   0.00011   0.00011   2.05509
   A10        2.04569  -0.00005  -0.00002  -0.00022  -0.00024   2.04545
   A11        2.08812   0.00008   0.00008   0.00040   0.00048   2.08859
   A12        2.14880  -0.00003  -0.00006  -0.00023  -0.00028   2.14851
   A13        2.13559   0.00009   0.00004   0.00039   0.00043   2.13601
   A14        2.11260   0.00005   0.00016   0.00106   0.00122   2.11381
   A15        2.03498  -0.00014  -0.00020  -0.00143  -0.00163   2.03335
   A16        2.07954  -0.00004  -0.00003  -0.00020  -0.00022   2.07932
   A17        2.09781   0.00004   0.00005   0.00052   0.00058   2.09839
   A18        2.10581  -0.00000  -0.00003  -0.00032  -0.00035   2.10546
   A19        2.03089  -0.00044  -0.00082  -0.00462  -0.00544   2.02544
   A20        2.00524  -0.00003  -0.00000  -0.00016  -0.00017   2.00507
   A21        2.04455   0.00009   0.00003   0.00010   0.00014   2.04469
   A22        2.23311  -0.00005  -0.00003   0.00002  -0.00001   2.23310
   A23        2.18665  -0.00059  -0.00017  -0.00037  -0.00055   2.18610
   A24        2.01707   0.00018  -0.00000  -0.00010  -0.00010   2.01697
   A25        2.30627  -0.00021   0.00031   0.00219   0.00250   2.30877
   A26        1.95984   0.00003  -0.00031  -0.00209  -0.00240   1.95744
   A27        2.11321   0.00001   0.00009   0.00040   0.00048   2.11369
   A28        2.10078   0.00001  -0.00006  -0.00030  -0.00037   2.10041
   A29        2.06885  -0.00002  -0.00002  -0.00007  -0.00009   2.06876
   A30        2.10665   0.00001   0.00001   0.00000   0.00001   2.10666
   A31        2.08736   0.00000   0.00001   0.00006   0.00007   2.08744
   A32        2.08911  -0.00001  -0.00002  -0.00007  -0.00009   2.08902
   A33        2.10761   0.00001   0.00002   0.00011   0.00013   2.10774
   A34        2.08050  -0.00002  -0.00004  -0.00023  -0.00027   2.08023
   A35        2.09505   0.00001   0.00002   0.00012   0.00014   2.09519
   A36        2.09932   0.00000   0.00000   0.00000   0.00000   2.09932
   A37        2.08805   0.00000   0.00001   0.00006   0.00007   2.08812
   A38        2.09582  -0.00000  -0.00001  -0.00006  -0.00007   2.09574
   A39        2.09809   0.00000  -0.00001  -0.00008  -0.00009   2.09800
   A40        2.08846   0.00000  -0.00000  -0.00000  -0.00000   2.08846
   A41        2.09661  -0.00000   0.00001   0.00008   0.00009   2.09670
   A42        2.08570  -0.00000  -0.00000   0.00003   0.00003   2.08573
   A43        2.09796   0.00000   0.00000   0.00001   0.00001   2.09797
   A44        2.09951   0.00000  -0.00000  -0.00004  -0.00004   2.09947
   A45        2.09346  -0.00003   0.00005   0.00028   0.00033   2.09379
   A46        2.09691   0.00001  -0.00001  -0.00001  -0.00002   2.09689
   A47        2.09258   0.00002  -0.00004  -0.00025  -0.00030   2.09228
   A48        2.08317  -0.00002  -0.00008  -0.00058  -0.00065   2.08252
   A49        2.13850   0.00024   0.00023   0.00263   0.00287   2.14136
   A50        2.06060  -0.00021  -0.00017  -0.00209  -0.00225   2.05834
   A51        2.09646   0.00006   0.00004   0.00035   0.00039   2.09685
   A52        2.09765  -0.00002   0.00000   0.00005   0.00005   2.09770
   A53        2.08879  -0.00005  -0.00004  -0.00038  -0.00042   2.08837
   A54        2.11554  -0.00000   0.00002   0.00012   0.00014   2.11568
   A55        2.07927   0.00001   0.00001   0.00015   0.00016   2.07943
   A56        2.08800  -0.00001  -0.00003  -0.00021  -0.00024   2.08776
   A57        2.05869   0.00001  -0.00004  -0.00035  -0.00039   2.05830
   A58        2.12206  -0.00030  -0.00035  -0.00199  -0.00234   2.11972
   A59        2.10230   0.00029   0.00040   0.00237   0.00277   2.10507
   A60        2.11867  -0.00001   0.00001   0.00022   0.00023   2.11890
   A61        2.07983  -0.00001  -0.00007  -0.00057  -0.00064   2.07919
   A62        2.08468   0.00002   0.00006   0.00034   0.00041   2.08509
   A63        1.82532   0.00004   0.00043   0.00425   0.00468   1.83000
   A64        1.94214   0.00007   0.00011   0.00094   0.00105   1.94319
   A65        1.94010  -0.00005  -0.00018  -0.00054  -0.00072   1.93938
   A66        1.93216  -0.00002   0.00007  -0.00038  -0.00030   1.93186
   A67        1.89086  -0.00004  -0.00025  -0.00071  -0.00096   1.88991
   A68        1.88320   0.00001   0.00012   0.00005   0.00017   1.88337
   A69        1.87287   0.00003   0.00013   0.00063   0.00076   1.87363
    D1        0.01818  -0.00001   0.00010   0.00021   0.00031   0.01849
    D2       -3.13484   0.00000   0.00004  -0.00008  -0.00004  -3.13488
    D3       -3.12624  -0.00002   0.00008   0.00023   0.00031  -3.12592
    D4        0.00393   0.00000   0.00002  -0.00006  -0.00004   0.00389
    D5       -0.00108  -0.00001   0.00011   0.00051   0.00062  -0.00045
    D6        3.13329  -0.00000   0.00012   0.00102   0.00114   3.13442
    D7       -3.13987  -0.00001   0.00013   0.00049   0.00062  -3.13926
    D8       -0.00551  -0.00000   0.00014   0.00099   0.00113  -0.00438
    D9       -0.00480   0.00001  -0.00012  -0.00038  -0.00051  -0.00531
   D10        3.13150   0.00002  -0.00021  -0.00081  -0.00102   3.13049
   D11       -3.13498  -0.00000  -0.00006  -0.00010  -0.00016  -3.13514
   D12        0.00132   0.00000  -0.00014  -0.00052  -0.00067   0.00066
   D13       -0.02489   0.00001  -0.00006  -0.00016  -0.00023  -0.02512
   D14        3.08125   0.00005  -0.00013  -0.00158  -0.00171   3.07954
   D15        3.12183   0.00000   0.00002   0.00025   0.00027   3.12210
   D16       -0.05521   0.00004  -0.00005  -0.00116  -0.00122  -0.05643
   D17        0.04286  -0.00004   0.00028   0.00093   0.00121   0.04407
   D18       -3.09101   0.00001  -0.00017  -0.00193  -0.00210  -3.09312
   D19       -3.06195  -0.00008   0.00035   0.00238   0.00273  -3.05921
   D20        0.08737  -0.00004  -0.00010  -0.00047  -0.00058   0.08679
   D21       -2.79044  -0.00001  -0.00092  -0.00122  -0.00214  -2.79258
   D22        0.32765   0.00002  -0.00112  -0.00270  -0.00382   0.32384
   D23        0.31351   0.00003  -0.00099  -0.00272  -0.00371   0.30980
   D24       -2.85158   0.00007  -0.00119  -0.00420  -0.00539  -2.85697
   D25       -0.03045   0.00004  -0.00031  -0.00111  -0.00142  -0.03188
   D26        3.11840   0.00003  -0.00032  -0.00162  -0.00194   3.11646
   D27        3.10374  -0.00000   0.00013   0.00163   0.00176   3.10550
   D28       -0.03059  -0.00001   0.00012   0.00113   0.00124  -0.02935
   D29        2.60190  -0.00012   0.00102   0.00227   0.00330   2.60519
   D30       -0.53240  -0.00008   0.00059  -0.00043   0.00016  -0.53224
   D31       -0.51164   0.00039  -0.00067   0.00180   0.00113  -0.51051
   D32       -3.07151   0.00047  -0.00049  -0.00382  -0.00432  -3.07583
   D33        0.06804   0.00044  -0.00011  -0.00055  -0.00066   0.06737
   D34        2.24713   0.00000  -0.00023  -0.00276  -0.00300   2.24414
   D35       -0.86573  -0.00002  -0.00041  -0.00389  -0.00430  -0.87003
   D36       -0.89282   0.00002  -0.00053  -0.00539  -0.00592  -0.89874
   D37        2.27750  -0.00000  -0.00071  -0.00651  -0.00723   2.27027
   D38       -0.89596   0.00058   0.00080   0.00467   0.00546  -0.89050
   D39        2.24364   0.00056   0.00117   0.00786   0.00902   2.25266
   D40       -3.09388  -0.00002  -0.00012  -0.00074  -0.00086  -3.09474
   D41        0.03602  -0.00002  -0.00019  -0.00156  -0.00175   0.03428
   D42        0.01949   0.00000   0.00006   0.00036   0.00042   0.01992
   D43       -3.13379   0.00000  -0.00001  -0.00046  -0.00047  -3.13425
   D44        3.10028   0.00002   0.00013   0.00092   0.00105   3.10134
   D45       -0.04881   0.00002   0.00013   0.00091   0.00104  -0.04777
   D46       -0.01330  -0.00000  -0.00004  -0.00018  -0.00023  -0.01353
   D47        3.12079  -0.00001  -0.00005  -0.00019  -0.00024   3.12055
   D48       -0.01373  -0.00000  -0.00004  -0.00030  -0.00035  -0.01408
   D49        3.12729  -0.00000  -0.00006  -0.00047  -0.00053   3.12676
   D50        3.13956  -0.00000   0.00003   0.00051   0.00054   3.14010
   D51       -0.00261  -0.00000   0.00001   0.00035   0.00036  -0.00224
   D52        0.00130   0.00000   0.00001  -0.00005  -0.00004   0.00126
   D53        3.13579  -0.00000  -0.00001  -0.00012  -0.00012   3.13567
   D54       -3.13273   0.00001   0.00002  -0.00005  -0.00003  -3.13276
   D55        0.00177   0.00000  -0.00000  -0.00011  -0.00011   0.00166
   D56        0.00137  -0.00000   0.00001   0.00006   0.00007   0.00144
   D57       -3.13353   0.00000  -0.00001  -0.00011  -0.00011  -3.13364
   D58       -3.13965  -0.00000   0.00003   0.00022   0.00025  -3.13940
   D59        0.00864   0.00000   0.00001   0.00006   0.00007   0.00871
   D60        0.00480   0.00000   0.00001   0.00012   0.00013   0.00493
   D61        3.13969  -0.00000   0.00002   0.00028   0.00031   3.14000
   D62       -3.12966   0.00001   0.00002   0.00018   0.00021  -3.12945
   D63        0.00523   0.00000   0.00004   0.00035   0.00039   0.00562
   D64       -0.02254  -0.00002   0.00028   0.00112   0.00140  -0.02114
   D65       -3.11707  -0.00014   0.00057   0.00196   0.00254  -3.11454
   D66       -3.14058   0.00004   0.00022   0.00048   0.00070  -3.13987
   D67        0.04808  -0.00008   0.00052   0.00132   0.00184   0.04992
   D68        0.01863   0.00000   0.00001  -0.00056  -0.00055   0.01808
   D69       -3.12272   0.00004  -0.00006  -0.00073  -0.00079  -3.12351
   D70        3.13672  -0.00006   0.00006   0.00009   0.00015   3.13687
   D71       -0.00463  -0.00003  -0.00000  -0.00008  -0.00009  -0.00471
   D72        0.00391   0.00002  -0.00018  -0.00007  -0.00025   0.00366
   D73        3.11949  -0.00002  -0.00022   0.00100   0.00078   3.12027
   D74        3.10054   0.00014  -0.00044  -0.00075  -0.00119   3.09935
   D75       -0.06707   0.00010  -0.00048   0.00032  -0.00016  -0.06723
   D76       -0.62522   0.00030   0.00011   0.01319   0.01330  -0.61192
   D77        2.56285   0.00018   0.00039   0.01399   0.01438   2.57723
   D78        0.01933   0.00001  -0.00022  -0.00158  -0.00180   0.01753
   D79        3.13153  -0.00002   0.00007   0.00062   0.00069   3.13223
   D80       -3.09638   0.00005  -0.00018  -0.00265  -0.00283  -3.09921
   D81        0.01582   0.00001   0.00011  -0.00044  -0.00033   0.01549
   D82       -0.02313  -0.00003   0.00049   0.00211   0.00261  -0.02053
   D83        3.10093  -0.00001   0.00139   0.00453   0.00592   3.10685
   D84       -3.13519   0.00001   0.00020  -0.00011   0.00009  -3.13509
   D85       -0.01112   0.00002   0.00110   0.00231   0.00341  -0.00772
   D86        0.00414   0.00002  -0.00039  -0.00104  -0.00143   0.00272
   D87       -3.13770  -0.00001  -0.00032  -0.00087  -0.00119  -3.13888
   D88       -3.12013   0.00001  -0.00127  -0.00338  -0.00466  -3.12479
   D89        0.02122  -0.00002  -0.00120  -0.00321  -0.00442   0.01680
   D90        0.12364   0.00003  -0.00399   0.01732   0.01333   0.13697
   D91        2.23286  -0.00001  -0.00436   0.01670   0.01234   2.24519
   D92       -1.97050  -0.00001  -0.00427   0.01689   0.01262  -1.95788
   D93       -3.03591   0.00005  -0.00308   0.01977   0.01670  -3.01921
   D94       -0.92670   0.00000  -0.00345   0.01915   0.01570  -0.91099
   D95        1.15313   0.00000  -0.00336   0.01935   0.01599   1.16912
         Item               Value     Threshold  Converged?
 Maximum Force            0.000590     0.000450     NO 
 RMS     Force            0.000111     0.000300     YES
 Maximum Displacement     0.082742     0.001800     NO 
 RMS     Displacement     0.021371     0.001200     NO 
 Predicted change in Energy=-1.099776D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.326726   -3.007690    2.165963
      2          6           0       -2.682086   -2.736249    2.316766
      3          6           0       -3.368216   -2.054649    1.319540
      4          6           0       -2.726416   -1.623369    0.158067
      5          6           0       -1.361156   -1.877686    0.053388
      6          6           0       -0.657959   -2.575916    1.026127
      7          1           0       -0.784442   -3.551759    2.931511
      8          1           0       -3.206812   -3.065596    3.207117
      9          1           0       -4.427147   -1.844953    1.418586
     10          1           0        0.399031   -2.777836    0.904802
     11         53           0       -0.231317   -1.191659   -1.638730
     12          6           0       -3.539796   -0.947184   -0.952081
     13          8           0       -2.993814   -0.949564   -2.083825
     14          8           0       -4.654105   -0.493080   -0.642263
     15          6           0        1.822540   -0.721533   -1.268817
     16          6           0        2.318708   -0.283511   -0.101672
     17          6           0        3.777373    0.063445   -0.108183
     18          6           0        4.228807    1.298794    0.369817
     19          6           0        4.714600   -0.835050   -0.625710
     20          6           0        5.575570    1.633666    0.308906
     21          1           0        3.517151    2.006603    0.781541
     22          6           0        6.064847   -0.502716   -0.679833
     23          1           0        4.379040   -1.803224   -0.980881
     24          6           0        6.500143    0.733542   -0.215688
     25          1           0        5.904719    2.601658    0.671826
     26          1           0        6.777684   -1.216000   -1.080044
     27          1           0        7.552493    0.993418   -0.255868
     28          6           0        0.078421    1.942182    0.200963
     29          6           0        0.116312    0.965438    1.195868
     30          6           0       -0.995545    0.781910    2.013988
     31          6           0       -2.131490    1.563896    1.834275
     32          6           0       -2.194019    2.526621    0.828541
     33          6           0       -1.068349    2.701365    0.018541
     34          1           0        0.936332    2.095409   -0.444888
     35          1           0       -0.988786    0.012882    2.779345
     36          1           0       -2.992330    1.401118    2.475560
     37          1           0       -1.088950    3.446559   -0.771259
     38         16           0        1.563209   -0.022704    1.519794
     39          6           0       -3.435924    3.344772    0.601160
     40          1           0       -4.172857    3.175914    1.389328
     41          1           0       -3.203940    4.413415    0.571458
     42          1           0       -3.900443    3.084879   -0.355242
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390476   0.000000
     3  C    2.406741   1.389177   0.000000
     4  C    2.811961   2.429084   1.395324   0.000000
     5  C    2.396053   2.757693   2.379653   1.392685   0.000000
     6  C    1.390290   2.405940   2.775482   2.437086   1.388608
     7  H    1.084503   2.155000   3.393476   3.896402   3.379159
     8  H    2.149902   1.084680   2.147326   3.406979   3.842341
     9  H    3.394575   2.155544   1.084028   2.128495   3.356358
    10  H    2.149790   3.389493   3.858388   3.414503   2.152542
    11  I    4.355867   4.902854   4.397299   3.104894   2.147191
    12  C    4.343451   3.823844   2.533018   1.533376   2.573573
    13  O    5.007571   4.759687   3.597816   2.356181   2.845112
    14  O    5.028007   4.204346   2.817921   2.373619   3.639310
    15  C    5.190579   6.099766   5.951532   4.852042   3.636047
    16  C    5.084537   6.072291   6.123551   5.226468   4.013332
    17  C    6.376162   7.446025   7.588423   6.724248   5.495323
    18  C    7.255060   8.236057   8.358368   7.547119   6.437223
    19  C    7.000816   8.184357   8.402579   7.523595   6.201860
    20  C    8.522473   9.555969   9.727094   8.919305   7.779013
    21  H    7.107947   7.955005   8.011960   7.248969   6.278199
    22  C    8.307154   9.511946   9.766712   8.901924   7.587732
    23  H    6.626396   7.848854   8.085488   7.198406   5.833104
    24  C    8.996053  10.137363  10.368966   9.530169   8.288000
    25  H    9.273135  10.243647  10.396541   9.623477   8.558033
    26  H    8.912249  10.165468  10.459475   9.593060   8.243980
    27  H   10.035669  11.192652  11.447030  10.614843   9.369739
    28  C    5.507894   5.829643   5.394922   4.536751   4.084795
    29  C    4.336957   4.773880   4.612826   3.982469   3.401695
    30  C    3.807078   3.913251   3.762698   3.496531   3.324315
    31  C    4.653715   4.362018   3.858538   3.649969   3.950881
    32  C    5.759296   5.490976   4.754772   4.237382   4.548895
    33  C    6.105038   6.119937   5.440741   4.633787   4.588535
    34  H    6.162758   6.638117   6.234205   5.254387   4.616515
    35  H    3.100693   3.261743   3.473817   3.545106   3.338225
    36  H    4.723100   4.152020   3.663332   3.819556   4.390695
    37  H    7.095149   7.092327   6.311084   5.408245   5.394601
    38  S    4.204688   5.101081   5.337402   4.776748   3.760747
    39  C    6.873943   6.363206   5.447422   5.038071   5.646130
    40  H    6.851320   6.167350   5.292552   5.161523   5.935425
    41  H    7.819154   7.378084   6.513253   6.069735   6.575880
    42  H    7.078128   6.519935   5.431658   4.879490   5.589455
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144471   0.000000
     8  H    3.390156   2.485999   0.000000
     9  H    3.859418   4.297840   2.485564   0.000000
    10  H    1.082922   2.471258   4.287839   4.942291   0.000000
    11  I    3.033092   5.173308   5.987273   5.232490   3.063144
    12  C    3.856301   5.427530   4.679474   2.685785   4.723734
    13  O    4.215808   6.066823   5.702369   3.888836   4.877076
    14  O    4.805300   6.091115   4.850796   2.475110   5.757405
    15  C    3.854657   5.696428   7.129025   6.895128   3.313515
    16  C    3.922703   5.432420   7.015658   7.089136   3.304513
    17  C    5.284417   6.566551   8.340321   8.560792   4.529041
    18  C    6.270933   7.431204   9.076706   9.268689   5.618923
    19  C    5.884180   7.090401   9.078252   9.421814   4.974034
    20  C    7.555917   8.614896  10.373665  10.648311   6.827371
    21  H    6.204100   7.349929   8.764833   8.851677   5.712156
    22  C    7.239101   8.321732  10.374989  10.783640   6.307829
    23  H    5.476905   6.710121   8.756601   9.127327   4.510669
    24  C    7.983298   9.018528  10.971510  11.345711   7.128032
    25  H    8.366693   9.365660  11.025673  11.272863   7.701028
    26  H    7.846918   8.873223  11.022292  11.497259   6.860478
    27  H    9.044069  10.016111  12.009600  12.424649   8.169548
    28  C    4.651490   6.195467   6.701310   6.010419   4.782964
    29  C    3.628980   4.922284   5.597992   5.347048   3.765202
    30  C    3.516366   4.434760   4.595276   4.362431   3.980819
    31  C    4.467935   5.402628   4.947040   4.130749   5.110587
    32  C    5.332392   6.584534   6.160865   4.944256   5.904828
    33  C    5.388260   6.904169   6.928050   5.823286   5.741107
    34  H    5.150429   6.800855   7.559017   6.911287   5.085162
    35  H    3.144057   3.573734   3.818331   4.138301   3.637039
    36  H    4.833937   5.441843   4.531303   3.703089   5.606449
    37  H    6.299726   7.923363   7.919657   6.628656   6.615615
    38  S    3.419969   4.467509   5.904181   6.262204   3.053568
    39  C    6.553795   7.747453   6.923606   5.346396   7.230865
    40  H    6.750553   7.689036   6.572218   5.027387   7.522238
    41  H    7.452482   8.652619   7.929836   6.432808   8.050255
    42  H    6.668319   8.034748   7.141419   5.265655   7.378660
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387814   0.000000
    13  O    2.808578   1.256561   0.000000
    14  O    4.587157   1.242531   2.245672   0.000000
    15  C    2.139202   5.376419   4.890143   6.510890   0.000000
    16  C    3.112862   5.956990   5.709243   6.996877   1.341743
    17  C    4.470734   7.434682   7.125891   8.466687   2.405127
    18  C    5.489019   8.194085   7.952467   9.118182   3.543581
    19  C    5.061174   8.261607   7.845946   9.374959   2.964876
    20  C    6.745049   9.557237   9.264588  10.491617   4.703340
    21  H    5.489773   7.844157   7.703371   8.662855   3.810302
    22  C    6.405920   9.618776   9.177702  10.719023   4.288585
    23  H    4.697038   7.965023   7.503612   9.133939   2.790816
    24  C    7.144509  10.206248   9.821304  11.229596   5.010619
    25  H    7.574884  10.219110   9.969388  11.081200   5.610159
    26  H    7.031275  10.321775   9.826533  11.462987   4.983331
    27  H    8.202107  11.282265  10.878474  12.302845   6.066258
    28  C    3.647104   4.771733   4.798029   5.388723   3.506791
    29  C    3.578946   4.651767   4.908819   5.316285   3.439732
    30  C    4.221536   4.273236   4.876797   4.697481   4.580256
    31  C    4.823433   4.006573   4.734194   4.089985   5.521478
    32  C    4.874960   4.129050   4.604933   4.163398   5.575138
    33  C    4.313097   4.512434   4.632131   4.847555   4.661626
    34  H    3.686934   5.436022   5.234885   6.163782   3.065842
    35  H    4.641558   4.620922   5.347603   5.039639   4.983025
    36  H    5.592233   4.190819   5.129688   4.008778   6.458249
    37  H    4.795947   5.034314   4.967619   5.314859   5.108554
    38  S    3.816157   5.745040   5.883162   6.599298   2.886515
    39  C    5.988808   4.565548   5.083889   4.214163   6.905294
    40  H    6.616689   4.783607   5.520190   4.221431   7.628933
    41  H    6.718502   5.583008   5.988006   5.258306   7.417533
    42  H    5.779153   4.091920   4.481820   3.667721   6.933681
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499375   0.000000
    18  C    2.524771   1.399415   0.000000
    19  C    2.513784   1.397684   2.404238   0.000000
    20  C    3.801485   2.423442   1.389108   2.776569   0.000000
    21  H    2.731475   2.152949   1.084880   3.389577   2.144657
    22  C    3.796825   2.424842   2.778173   1.391597   2.404397
    23  H    2.706936   2.146638   3.386660   1.084485   3.861016
    24  C    4.304857   2.806077   2.412736   2.411797   1.392931
    25  H    4.667116   3.402432   2.144142   3.861470   1.084924
    26  H    4.659315   3.403433   3.863037   2.146592   3.390406
    27  H    5.389510   3.890782   3.395824   3.396132   2.153395
    28  C    3.172410   4.160225   4.203352   5.467226   5.506858
    29  C    2.845001   3.989675   4.207861   5.263474   5.571061
    30  C    4.073746   5.272622   5.501301   6.495253   6.841955
    31  C    5.192790   6.398372   6.532097   7.659988   7.856869
    32  C    5.396929   6.527037   6.555202   7.819507   7.837978
    33  C    4.516203   5.518668   5.490943   6.809096   6.735425
    34  H    2.772728   3.509097   3.484069   4.784935   4.722705
    35  H    4.396320   5.572850   5.889200   6.696417   7.198665
    36  H    6.138993   7.368445   7.522596   8.603203   8.840667
    37  H    5.096460   5.963743   5.847520   7.213498   6.990648
    38  S    1.807748   2.749592   3.189705   3.897994   4.506534
    39  C    6.839166   7.956251   7.936475   9.241600   9.177163
    40  H    7.505406   8.668112   8.668964   9.956662   9.928629
    41  H    7.281061   8.253658   8.061467   9.575117   9.212802
    42  H    7.077301   8.254633   8.354671   9.468790   9.609472
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863037   0.000000
    23  H    4.285296   2.150325   0.000000
    24  C    3.393139   1.390413   3.394081   0.000000
    25  H    2.463048   3.389655   4.945920   2.152225   0.000000
    26  H    4.947903   1.084933   2.471469   2.150547   4.290178
    27  H    4.287976   2.152034   4.291579   1.084707   2.482380
    28  C    3.487992   6.526150   5.824100   6.547742   5.882378
    29  C    3.580698   6.407714   5.529428   6.542138   6.038004
    30  C    4.835620   7.665251   6.673703   7.820431   7.261303
    31  C    5.762932   8.818819   7.851726   8.910495   8.185896
    32  C    5.734988   8.925298   8.076303   8.938345   8.100601
    33  C    4.700178   7.850882   7.138922   7.823635   7.004313
    34  H    2.858784   5.753879   5.228658   5.732645   5.117442
    35  H    5.316918   7.873087   6.800816   8.097755   7.659230
    36  H    6.753493   9.778218   8.749394   9.889162   9.157087
    37  H    5.069598   8.172022   7.583078   8.078580   7.190810
    38  S    2.912215   5.033241   4.165637   5.287450   5.143446
    39  C    7.082971  10.329993   9.490962  10.305881   9.370422
    40  H    7.802110  11.073588  10.175689  11.065903  10.119393
    41  H    7.142124  10.566195   9.927635  10.408184   9.287637
    42  H    7.581271  10.596378   9.635083  10.663980   9.870642
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482161   0.000000
    28  C    7.516330   7.547887   0.000000
    29  C    7.369689   7.576615   1.394740   0.000000
    30  C    8.601614   8.846803   2.405555   1.392562   0.000000
    31  C    9.777242   9.923389   2.773899   2.412121   1.390745
    32  C    9.906632   9.925781   2.428869   2.812446   2.426034
    33  C    8.838148   8.792684   1.387342   2.408934   2.769732
    34  H    6.744646   6.709970   1.084717   2.154378   3.391680
    35  H    8.759172   9.117423   3.392519   2.153139   1.084998
    36  H   10.721232  10.900468   3.859541   3.389851   2.140939
    37  H    9.149794   8.997669   2.138018   3.387950   3.855733
    38  S    5.947593   6.329060   2.793687   1.781814   2.727425
    39  C   11.311272  11.269811   3.805001   4.316629   3.810485
    40  H   12.054089  12.039675   4.583413   4.829141   4.027005
    41  H   11.578021  11.317317   4.125306   4.827267   4.488399
    42  H   11.534527  11.642759   4.176899   4.799198   4.399472
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393646   0.000000
    33  C    2.391860   1.397773   0.000000
    34  H    3.858577   3.406855   2.144922   0.000000
    35  H    2.145827   3.402515   3.854389   4.294028   0.000000
    36  H    1.085721   2.148658   3.380723   4.944233   2.456354
    37  H    3.379366   2.151005   1.086058   2.456398   4.940340
    38  S    4.033236   4.592782   4.074237   2.956239   2.846123
    39  C    2.528564   1.504460   2.521672   4.666020   4.672736
    40  H    2.638894   2.156818   3.426694   5.534948   4.698428
    41  H    3.296151   2.155463   2.792415   4.852623   5.398737
    42  H    3.199464   2.150553   2.882283   4.937761   5.266930
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283517   0.000000
    38  S    4.867617   4.931395   0.000000
    39  C    2.736410   2.720695   6.097139   0.000000
    40  H    2.392372   3.775165   6.568914   1.092150   0.000000
    41  H    3.569918   2.685308   6.580592   1.093936   1.771756
    42  H    3.416601   2.865027   6.559293   1.094545   1.768056
                   41         42
    41  H    0.000000
    42  H    1.763206   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.772873   -1.627103    2.908950
      2          6           0       -3.097709   -1.210461    2.840794
      3          6           0       -3.659861   -0.883670    1.613192
      4          6           0       -2.921557   -0.956562    0.431446
      5          6           0       -1.587282   -1.341381    0.537244
      6          6           0       -1.008763   -1.693877    1.749389
      7          1           0       -1.328063   -1.898565    3.860054
      8          1           0       -3.696059   -1.150760    3.743536
      9          1           0       -4.694298   -0.567169    1.543316
     10          1           0        0.025629   -2.011081    1.795599
     11         53           0       -0.312075   -1.409805   -1.188906
     12          6           0       -3.605295   -0.665426   -0.909817
     13          8           0       -3.009295   -1.122367   -1.917256
     14          8           0       -4.679020   -0.041090   -0.875192
     15          6           0        1.759920   -1.005807   -0.842779
     16          6           0        2.243308   -0.216127    0.128312
     17          6           0        3.729062   -0.014711    0.118908
     18          6           0        4.284903    1.268898    0.160785
     19          6           0        4.589951   -1.112575    0.034728
     20          6           0        5.660826    1.448445    0.095829
     21          1           0        3.633014    2.133064    0.233051
     22          6           0        5.968743   -0.933205   -0.022719
     23          1           0        4.171514   -2.112997    0.021514
     24          6           0        6.509311    0.347532    0.004607
     25          1           0        6.072505    2.452030    0.115791
     26          1           0        6.620680   -1.798373   -0.082222
     27          1           0        7.583903    0.488857   -0.038608
     28          6           0        0.238248    2.141660   -0.567933
     29          6           0        0.125513    1.592606    0.709225
     30          6           0       -1.037213    1.809118    1.444357
     31          6           0       -2.074539    2.562077    0.904746
     32          6           0       -1.987238    3.096187   -0.379526
     33          6           0       -0.812104    2.873344   -1.102831
     34          1           0        1.137329    1.980093   -1.152878
     35          1           0       -1.148037    1.372182    2.431284
     36          1           0       -2.977319    2.713358    1.488604
     37          1           0       -0.716378    3.280412   -2.105155
     38         16           0        1.443099    0.675332    1.482165
     39          6           0       -3.123728    3.874029   -0.985127
     40          1           0       -3.911074    4.062883   -0.252180
     41          1           0       -2.779241    4.836548   -1.374461
     42          1           0       -3.566946    3.323582   -1.820947
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2613017           0.1130802           0.1021575
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.1870799839 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.1501669466 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.1447964002 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.09D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.54D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999971    0.007240   -0.000950   -0.002056 Ang=   0.87 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38621232.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for   3582.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.17D-15 for   2284    699.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   3582.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.62D-15 for   1851     73.
 Error on total polarization charges =  0.06473
 SCF Done:  E(RwB97XD) =  -8316.25175646     A.U. after   15 cycles
            NFock= 15  Conv=0.33D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000024538   -0.000001657   -0.000005762
      2        6          -0.000000139    0.000009782    0.000014262
      3        6          -0.000014395    0.000015242    0.000006720
      4        6           0.000043094    0.000079032    0.000033015
      5        6          -0.000098653   -0.000052169    0.000008347
      6        6           0.000009457   -0.000052491    0.000146437
      7        1           0.000000249   -0.000003938   -0.000009986
      8        1          -0.000005879    0.000001771   -0.000014293
      9        1          -0.000023394    0.000000953   -0.000010654
     10        1          -0.000023248   -0.000006852    0.000036119
     11       53          -0.000006727    0.000153548   -0.000138388
     12        6          -0.000004807   -0.000148108   -0.000091835
     13        8          -0.000021458    0.000074377    0.000100834
     14        8           0.000149749    0.000149799   -0.000003330
     15        6           0.000054856    0.000008959    0.000138922
     16        6          -0.000072695    0.000039313   -0.000085105
     17        6          -0.000001451    0.000036188    0.000006095
     18        6          -0.000033048    0.000000629   -0.000037719
     19        6          -0.000011253   -0.000004937    0.000000496
     20        6           0.000019148   -0.000020095   -0.000002797
     21        1          -0.000005820   -0.000016987    0.000026637
     22        6          -0.000024054   -0.000013245   -0.000006845
     23        1           0.000010450   -0.000011915   -0.000005353
     24        6          -0.000001308    0.000012523    0.000022662
     25        1          -0.000000760   -0.000005473    0.000008231
     26        1          -0.000005515    0.000001472   -0.000000799
     27        1          -0.000001792   -0.000003695    0.000011898
     28        6          -0.000099489    0.000140567   -0.000135728
     29        6          -0.000161848   -0.000217974    0.000154825
     30        6           0.000192382   -0.000150337   -0.000065680
     31        6          -0.000032016    0.000145568   -0.000080547
     32        6          -0.000164213   -0.000184146    0.000393874
     33        6           0.000189952   -0.000026953   -0.000072212
     34        1           0.000013683   -0.000003937   -0.000018146
     35        1          -0.000012660   -0.000061139   -0.000018008
     36        1           0.000019748    0.000007642   -0.000003499
     37        1           0.000006365    0.000027181   -0.000009311
     38       16           0.000079948    0.000097156   -0.000064469
     39        6           0.000003689    0.000007439   -0.000114335
     40        1           0.000080683   -0.000071499   -0.000014328
     41        1          -0.000004443   -0.000012471   -0.000049712
     42        1          -0.000066924    0.000060874   -0.000050534
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000393874 RMS     0.000079168

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001389628 RMS     0.000203886
 Search for a local minimum.
 Step number  31 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31
 DE=  7.56D-06 DEPred=-1.10D-05 R=-6.87D-01
 Trust test=-6.87D-01 RLast= 4.76D-02 DXMaxT set to 5.00D-02
 ITU= -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0
 ITU=  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00031   0.00247   0.00519   0.00659   0.01443
     Eigenvalues ---    0.01626   0.01721   0.01752   0.01760   0.01781
     Eigenvalues ---    0.01817   0.01848   0.01960   0.01978   0.02109
     Eigenvalues ---    0.02188   0.02317   0.02334   0.02380   0.02416
     Eigenvalues ---    0.02496   0.02548   0.02611   0.02682   0.02744
     Eigenvalues ---    0.02751   0.02822   0.02871   0.02896   0.02926
     Eigenvalues ---    0.02957   0.03383   0.04689   0.05628   0.05965
     Eigenvalues ---    0.06536   0.08461   0.10544   0.10691   0.11036
     Eigenvalues ---    0.11166   0.11186   0.11371   0.11586   0.11806
     Eigenvalues ---    0.11880   0.12134   0.12211   0.12233   0.12283
     Eigenvalues ---    0.12470   0.12578   0.12778   0.13270   0.14171
     Eigenvalues ---    0.14728   0.16739   0.17191   0.17964   0.18616
     Eigenvalues ---    0.18731   0.19005   0.19237   0.19369   0.19490
     Eigenvalues ---    0.19567   0.19589   0.20183   0.20500   0.21391
     Eigenvalues ---    0.22055   0.23122   0.24572   0.25656   0.26646
     Eigenvalues ---    0.28344   0.28770   0.29505   0.30955   0.32433
     Eigenvalues ---    0.32992   0.33418   0.34214   0.34683   0.35098
     Eigenvalues ---    0.35946   0.36040   0.36100   0.36149   0.36167
     Eigenvalues ---    0.36187   0.36254   0.36272   0.36299   0.36363
     Eigenvalues ---    0.36450   0.36648   0.37212   0.39955   0.41882
     Eigenvalues ---    0.42264   0.42461   0.42594   0.42783   0.43731
     Eigenvalues ---    0.47507   0.47601   0.47680   0.47792   0.48028
     Eigenvalues ---    0.48178   0.51574   0.51682   0.51718   0.54632
     Eigenvalues ---    0.56766   0.70518   0.79745   1.37557   4.12415
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    31   30   29   28   27   26   25   24   23   22
 RFO step:  Lambda=-1.86262107D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 RFO-DIIS uses    7 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.37651    0.00000    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.62349    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.02545488 RMS(Int)=  0.00009426
 Iteration  2 RMS(Cart)=  0.00020904 RMS(Int)=  0.00000187
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000187
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62762   0.00005   0.00003   0.00026   0.00028   2.62790
    R2        2.62727   0.00001   0.00002  -0.00033  -0.00031   2.62695
    R3        2.04941  -0.00000  -0.00000  -0.00001  -0.00001   2.04940
    R4        2.62516   0.00002  -0.00002  -0.00006  -0.00009   2.62508
    R5        2.04975  -0.00001  -0.00000  -0.00003  -0.00003   2.04972
    R6        2.63678  -0.00001   0.00010   0.00016   0.00026   2.63704
    R7        2.04852   0.00002   0.00004   0.00006   0.00010   2.04862
    R8        2.63179  -0.00014   0.00008  -0.00073  -0.00065   2.63115
    R9        2.89766  -0.00005   0.00014  -0.00049  -0.00035   2.89731
   R10        2.62409   0.00014   0.00012   0.00062   0.00074   2.62483
   R11        4.05760   0.00016   0.00166   0.00229   0.00395   4.06155
   R12        2.04643  -0.00002  -0.00008  -0.00016  -0.00025   2.04618
   R13        4.04251  -0.00011   0.00107  -0.00410  -0.00303   4.03947
   R14        2.37456  -0.00010  -0.00017  -0.00035  -0.00051   2.37404
   R15        2.34804  -0.00008   0.00014  -0.00079  -0.00065   2.34739
   R16        2.53553  -0.00033  -0.00035  -0.00081  -0.00116   2.53436
   R17        2.83341  -0.00006  -0.00027  -0.00004  -0.00030   2.83310
   R18        3.41615  -0.00020  -0.00025  -0.00375  -0.00401   3.41214
   R19        2.64451  -0.00004  -0.00004  -0.00028  -0.00032   2.64419
   R20        2.64124  -0.00001   0.00004  -0.00006  -0.00001   2.64123
   R21        2.62503   0.00000   0.00002   0.00003   0.00005   2.62508
   R22        2.05013   0.00000  -0.00003   0.00001  -0.00002   2.05011
   R23        2.62974  -0.00002  -0.00006  -0.00017  -0.00024   2.62950
   R24        2.04938   0.00001   0.00001   0.00004   0.00005   2.04943
   R25        2.63226  -0.00002  -0.00008  -0.00015  -0.00023   2.63203
   R26        2.05021  -0.00000   0.00001  -0.00006  -0.00005   2.05016
   R27        2.62750   0.00001   0.00009  -0.00001   0.00008   2.62758
   R28        2.05023  -0.00000  -0.00001  -0.00006  -0.00007   2.05016
   R29        2.04980  -0.00000  -0.00001  -0.00002  -0.00003   2.04976
   R30        2.63568   0.00012   0.00085  -0.00020   0.00065   2.63633
   R31        2.62170  -0.00013  -0.00100   0.00028  -0.00072   2.62098
   R32        2.04982   0.00002  -0.00000   0.00022   0.00021   2.05003
   R33        2.63156  -0.00014  -0.00101   0.00035  -0.00066   2.63090
   R34        3.36714  -0.00013   0.00001  -0.00212  -0.00210   3.36504
   R35        2.62813   0.00008   0.00079  -0.00019   0.00061   2.62873
   R36        2.05035   0.00003  -0.00001  -0.00011  -0.00012   2.05022
   R37        2.63361  -0.00011  -0.00086   0.00058  -0.00028   2.63333
   R38        2.05172  -0.00002  -0.00008  -0.00006  -0.00014   2.05158
   R39        2.64141   0.00016   0.00087   0.00003   0.00090   2.64231
   R40        2.84302   0.00002  -0.00003   0.00068   0.00065   2.84367
   R41        2.05235   0.00003   0.00009  -0.00001   0.00009   2.05244
   R42        2.06387  -0.00005  -0.00015  -0.00005  -0.00020   2.06367
   R43        2.06724  -0.00001   0.00001  -0.00022  -0.00021   2.06703
   R44        2.06839   0.00006   0.00016  -0.00005   0.00011   2.06850
    A1        2.09113   0.00001   0.00006   0.00004   0.00010   2.09123
    A2        2.10456   0.00000  -0.00001   0.00017   0.00016   2.10472
    A3        2.08749  -0.00001  -0.00006  -0.00020  -0.00026   2.08723
    A4        2.09366   0.00001  -0.00009   0.00022   0.00012   2.09379
    A5        2.09589   0.00000   0.00008  -0.00003   0.00005   2.09594
    A6        2.09357  -0.00001   0.00002  -0.00020  -0.00019   2.09339
    A7        2.12001  -0.00005   0.00003  -0.00035  -0.00031   2.11970
    A8        2.10807   0.00003   0.00002  -0.00001   0.00001   2.10808
    A9        2.05509   0.00002  -0.00005   0.00035   0.00030   2.05539
   A10        2.04545   0.00008   0.00013   0.00018   0.00030   2.04575
   A11        2.08859   0.00016  -0.00027  -0.00032  -0.00059   2.08800
   A12        2.14851  -0.00024   0.00017  -0.00016   0.00000   2.14851
   A13        2.13601  -0.00000  -0.00022   0.00027   0.00004   2.13606
   A14        2.11381  -0.00045  -0.00079  -0.00055  -0.00134   2.11247
   A15        2.03335   0.00045   0.00100   0.00027   0.00126   2.03461
   A16        2.07932  -0.00005   0.00011  -0.00035  -0.00024   2.07908
   A17        2.09839  -0.00002  -0.00031  -0.00066  -0.00098   2.09741
   A18        2.10546   0.00006   0.00020   0.00102   0.00122   2.10668
   A19        2.02544  -0.00019   0.00367  -0.00501  -0.00134   2.02410
   A20        2.00507   0.00000   0.00006   0.00142   0.00148   2.00656
   A21        2.04469   0.00003  -0.00010  -0.00062  -0.00072   2.04397
   A22        2.23310  -0.00003   0.00006  -0.00076  -0.00070   2.23240
   A23        2.18610  -0.00139   0.00014   0.00486   0.00500   2.19109
   A24        2.01697   0.00048  -0.00001   0.00058   0.00057   2.01754
   A25        2.30877  -0.00088  -0.00171   0.00228   0.00056   2.30933
   A26        1.95744   0.00040   0.00172  -0.00287  -0.00116   1.95628
   A27        2.11369  -0.00002  -0.00031  -0.00026  -0.00057   2.11312
   A28        2.10041  -0.00000   0.00024  -0.00015   0.00009   2.10050
   A29        2.06876   0.00003   0.00004   0.00051   0.00055   2.06931
   A30        2.10666  -0.00001   0.00000  -0.00027  -0.00027   2.10639
   A31        2.08744  -0.00001  -0.00006   0.00009   0.00003   2.08747
   A32        2.08902   0.00002   0.00006   0.00021   0.00026   2.08929
   A33        2.10774  -0.00002  -0.00007  -0.00036  -0.00044   2.10730
   A34        2.08023   0.00002   0.00017   0.00047   0.00064   2.08087
   A35        2.09519  -0.00001  -0.00010  -0.00011  -0.00021   2.09498
   A36        2.09932  -0.00000  -0.00000  -0.00003  -0.00003   2.09929
   A37        2.08812  -0.00000  -0.00004  -0.00001  -0.00006   2.08806
   A38        2.09574   0.00000   0.00005   0.00004   0.00009   2.09583
   A39        2.09800   0.00000   0.00006   0.00006   0.00011   2.09812
   A40        2.08846  -0.00000   0.00001  -0.00016  -0.00015   2.08831
   A41        2.09670   0.00000  -0.00006   0.00009   0.00003   2.09673
   A42        2.08573   0.00000  -0.00002   0.00012   0.00010   2.08583
   A43        2.09797  -0.00000  -0.00001  -0.00007  -0.00008   2.09789
   A44        2.09947   0.00000   0.00003  -0.00005  -0.00002   2.09945
   A45        2.09379  -0.00005  -0.00021  -0.00029  -0.00050   2.09329
   A46        2.09689   0.00003   0.00000  -0.00035  -0.00035   2.09654
   A47        2.09228   0.00003   0.00019   0.00068   0.00087   2.09315
   A48        2.08252   0.00008   0.00044   0.00050   0.00093   2.08345
   A49        2.14136   0.00009  -0.00204   0.00121  -0.00084   2.14052
   A50        2.05834  -0.00016   0.00164  -0.00200  -0.00036   2.05798
   A51        2.09685  -0.00003  -0.00027  -0.00050  -0.00077   2.09608
   A52        2.09770   0.00001  -0.00003   0.00063   0.00060   2.09829
   A53        2.08837   0.00002   0.00028  -0.00003   0.00024   2.08861
   A54        2.11568  -0.00001  -0.00010   0.00045   0.00035   2.11603
   A55        2.07943   0.00000  -0.00009  -0.00047  -0.00056   2.07887
   A56        2.08776   0.00000   0.00016   0.00007   0.00023   2.08799
   A57        2.05830   0.00002   0.00028  -0.00041  -0.00013   2.05817
   A58        2.11972   0.00013   0.00154   0.00050   0.00204   2.12176
   A59        2.10507  -0.00015  -0.00185  -0.00009  -0.00194   2.10313
   A60        2.11890  -0.00001  -0.00018   0.00028   0.00010   2.11901
   A61        2.07919   0.00000   0.00044  -0.00023   0.00022   2.07941
   A62        2.08509   0.00001  -0.00027  -0.00005  -0.00032   2.08477
   A63        1.83000  -0.00055  -0.00342   0.00726   0.00384   1.83384
   A64        1.94319  -0.00015  -0.00051  -0.00154  -0.00205   1.94114
   A65        1.93938   0.00002   0.00032   0.00115   0.00147   1.94085
   A66        1.93186   0.00013   0.00015   0.00150   0.00165   1.93351
   A67        1.88991   0.00007   0.00064  -0.00040   0.00024   1.89014
   A68        1.88337   0.00000  -0.00003  -0.00003  -0.00005   1.88332
   A69        1.87363  -0.00007  -0.00057  -0.00072  -0.00129   1.87234
    D1        0.01849  -0.00001  -0.00011   0.00101   0.00091   0.01939
    D2       -3.13488   0.00001   0.00008  -0.00024  -0.00016  -3.13505
    D3       -3.12592  -0.00002  -0.00013   0.00103   0.00090  -3.12502
    D4        0.00389  -0.00000   0.00005  -0.00022  -0.00017   0.00372
    D5       -0.00045  -0.00003  -0.00039  -0.00058  -0.00097  -0.00143
    D6        3.13442  -0.00002  -0.00079  -0.00046  -0.00125   3.13317
    D7       -3.13926  -0.00002  -0.00036  -0.00060  -0.00097  -3.14022
    D8       -0.00438  -0.00001  -0.00077  -0.00048  -0.00124  -0.00562
    D9       -0.00531   0.00002   0.00025  -0.00115  -0.00090  -0.00621
   D10        3.13049   0.00004   0.00063  -0.00255  -0.00192   3.12857
   D11       -3.13514  -0.00000   0.00007   0.00009   0.00016  -3.13498
   D12        0.00066   0.00002   0.00044  -0.00130  -0.00086  -0.00020
   D13       -0.02512   0.00001   0.00010   0.00083   0.00093  -0.02419
   D14        3.07954   0.00009   0.00113  -0.00791  -0.00678   3.07275
   D15        3.12210  -0.00000  -0.00027   0.00218   0.00192   3.12402
   D16       -0.05643   0.00007   0.00076  -0.00656  -0.00579  -0.06222
   D17        0.04407  -0.00006  -0.00062  -0.00039  -0.00101   0.04306
   D18       -3.09312   0.00008   0.00171   0.00404   0.00574  -3.08737
   D19       -3.05921  -0.00015  -0.00168   0.00868   0.00701  -3.05221
   D20        0.08679  -0.00001   0.00065   0.01310   0.01376   0.10054
   D21       -2.79258  -0.00013   0.00122   0.00107   0.00229  -2.79029
   D22        0.32384   0.00015   0.00226   0.00248   0.00474   0.32858
   D23        0.30980  -0.00003   0.00231  -0.00820  -0.00589   0.30391
   D24       -2.85697   0.00025   0.00335  -0.00679  -0.00344  -2.86041
   D25       -0.03188   0.00007   0.00077   0.00028   0.00106  -0.03082
   D26        3.11646   0.00006   0.00118   0.00016   0.00134   3.11780
   D27        3.10550  -0.00006  -0.00147  -0.00395  -0.00542   3.10008
   D28       -0.02935  -0.00008  -0.00106  -0.00407  -0.00513  -0.03448
   D29        2.60519  -0.00048  -0.00195  -0.01591  -0.01786   2.58733
   D30       -0.53224  -0.00035   0.00025  -0.01174  -0.01148  -0.54372
   D31       -0.51051   0.00067  -0.00123   0.01363   0.01240  -0.49811
   D32       -3.07583   0.00085   0.00307  -0.00895  -0.00588  -3.08171
   D33        0.06737   0.00086   0.00020   0.00134   0.00154   0.06891
   D34        2.24414   0.00002   0.00160   0.00621   0.00781   2.25195
   D35       -0.87003   0.00001   0.00264   0.00189   0.00453  -0.86550
   D36       -0.89874   0.00002   0.00389  -0.00200   0.00189  -0.89685
   D37        2.27027   0.00000   0.00494  -0.00632  -0.00138   2.26889
   D38       -0.89050   0.00088  -0.00380   0.00771   0.00392  -0.88658
   D39        2.25266   0.00089  -0.00659   0.01773   0.01113   2.26380
   D40       -3.09474  -0.00002   0.00078  -0.00524  -0.00446  -3.09920
   D41        0.03428   0.00000   0.00130  -0.00327  -0.00197   0.03230
   D42        0.01992  -0.00001  -0.00024  -0.00101  -0.00125   0.01867
   D43       -3.13425   0.00002   0.00027   0.00097   0.00124  -3.13301
   D44        3.10134   0.00002  -0.00088   0.00459   0.00371   3.10505
   D45       -0.04777   0.00001  -0.00087   0.00413   0.00327  -0.04450
   D46       -0.01353   0.00000   0.00014   0.00039   0.00053  -0.01300
   D47        3.12055  -0.00000   0.00015  -0.00007   0.00009   3.12063
   D48       -0.01408   0.00001   0.00020   0.00050   0.00070  -0.01338
   D49        3.12676   0.00001   0.00029   0.00113   0.00142   3.12818
   D50        3.14010  -0.00002  -0.00031  -0.00148  -0.00179   3.13832
   D51       -0.00224  -0.00001  -0.00022  -0.00084  -0.00106  -0.00331
   D52        0.00126   0.00001  -0.00000   0.00074   0.00074   0.00200
   D53        3.13567  -0.00000   0.00010  -0.00038  -0.00029   3.13538
   D54       -3.13276   0.00001  -0.00002   0.00120   0.00118  -3.13158
   D55        0.00166   0.00000   0.00008   0.00008   0.00016   0.00181
   D56        0.00144   0.00000  -0.00006   0.00065   0.00059   0.00202
   D57       -3.13364   0.00000   0.00006   0.00063   0.00069  -3.13296
   D58       -3.13940  -0.00000  -0.00015   0.00002  -0.00014  -3.13954
   D59        0.00871  -0.00000  -0.00004  -0.00001  -0.00004   0.00867
   D60        0.00493  -0.00001  -0.00004  -0.00126  -0.00130   0.00363
   D61        3.14000  -0.00001  -0.00016  -0.00124  -0.00140   3.13860
   D62       -3.12945  -0.00000  -0.00014  -0.00013  -0.00027  -3.12972
   D63        0.00562  -0.00000  -0.00026  -0.00011  -0.00037   0.00526
   D64       -0.02114  -0.00001  -0.00098   0.00159   0.00061  -0.02053
   D65       -3.11454  -0.00019  -0.00207   0.00910   0.00703  -3.10751
   D66       -3.13987   0.00005  -0.00044  -0.00030  -0.00074  -3.14061
   D67        0.04992  -0.00013  -0.00153   0.00720   0.00567   0.05559
   D68        0.01808  -0.00002   0.00036   0.00070   0.00106   0.01914
   D69       -3.12351   0.00003   0.00061  -0.00144  -0.00083  -3.12434
   D70        3.13687  -0.00008  -0.00019   0.00258   0.00240   3.13927
   D71       -0.00471  -0.00002   0.00007   0.00043   0.00050  -0.00421
   D72        0.00366   0.00000   0.00022  -0.00210  -0.00188   0.00178
   D73        3.12027  -0.00007  -0.00070   0.00253   0.00184   3.12211
   D74        3.09935   0.00018   0.00116  -0.00917  -0.00801   3.09134
   D75       -0.06723   0.00011   0.00025  -0.00453  -0.00429  -0.07152
   D76       -0.61192  -0.00003  -0.00925   0.01979   0.01055  -0.60137
   D77        2.57723  -0.00022  -0.01029   0.02714   0.01684   2.59407
   D78        0.01753   0.00003   0.00119   0.00034   0.00152   0.01905
   D79        3.13223  -0.00004  -0.00057   0.00275   0.00219   3.13441
   D80       -3.09921   0.00010   0.00210  -0.00429  -0.00218  -3.10139
   D81        0.01549   0.00004   0.00035  -0.00187  -0.00152   0.01397
   D82       -0.02053  -0.00005  -0.00178   0.00191   0.00013  -0.02039
   D83        3.10685  -0.00009  -0.00377   0.00171  -0.00206   3.10479
   D84       -3.13509   0.00001  -0.00001  -0.00051  -0.00052  -3.13562
   D85       -0.00772  -0.00003  -0.00201  -0.00071  -0.00271  -0.01043
   D86        0.00272   0.00005   0.00101  -0.00244  -0.00144   0.00128
   D87       -3.13888  -0.00000   0.00075  -0.00029   0.00046  -3.13842
   D88       -3.12479   0.00008   0.00295  -0.00225   0.00070  -3.12409
   D89        0.01680   0.00003   0.00269  -0.00009   0.00259   0.01939
   D90        0.13697   0.00001  -0.00665  -0.01547  -0.02212   0.11486
   D91        2.24519   0.00002  -0.00596  -0.01625  -0.02221   2.22298
   D92       -1.95788   0.00002  -0.00637  -0.01542  -0.02180  -1.97968
   D93       -3.01921  -0.00002  -0.00867  -0.01568  -0.02435  -3.04356
   D94       -0.91099  -0.00002  -0.00799  -0.01645  -0.02444  -0.93543
   D95        1.16912  -0.00002  -0.00840  -0.01563  -0.02403   1.14509
         Item               Value     Threshold  Converged?
 Maximum Force            0.001390     0.000450     NO 
 RMS     Force            0.000204     0.000300     YES
 Maximum Displacement     0.111513     0.001800     NO 
 RMS     Displacement     0.025437     0.001200     NO 
 Predicted change in Energy=-9.339888D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.334394   -2.979565    2.168378
      2          6           0       -2.687068   -2.692255    2.315245
      3          6           0       -3.365719   -2.015215    1.309893
      4          6           0       -2.718394   -1.603301    0.144301
      5          6           0       -1.356158   -1.872968    0.043249
      6          6           0       -0.660347   -2.567226    1.024665
      7          1           0       -0.798215   -3.521028    2.940040
      8          1           0       -3.215877   -3.006586    3.208582
      9          1           0       -4.422904   -1.794968    1.405218
     10          1           0        0.394682   -2.781035    0.907894
     11         53           0       -0.217400   -1.206144   -1.653213
     12          6           0       -3.526081   -0.939906   -0.977405
     13          8           0       -2.979887   -0.961944   -2.108533
     14          8           0       -4.636730   -0.472840   -0.675190
     15          6           0        1.830469   -0.723923   -1.275033
     16          6           0        2.324613   -0.280641   -0.109724
     17          6           0        3.783374    0.065244   -0.114445
     18          6           0        4.234609    1.299039    0.367248
     19          6           0        4.720749   -0.834087   -0.630228
     20          6           0        5.582321    1.631331    0.313005
     21          1           0        3.522553    2.006620    0.778645
     22          6           0        6.071606   -0.503838   -0.678347
     23          1           0        4.385306   -1.801228   -0.988384
     24          6           0        6.507317    0.730422   -0.209169
     25          1           0        5.911801    2.597679    0.679906
     26          1           0        6.784766   -1.217629   -1.076979
     27          1           0        7.560407    0.988046   -0.243535
     28          6           0        0.058789    1.918668    0.186193
     29          6           0        0.113574    0.952881    1.191434
     30          6           0       -0.984891    0.775004    2.028087
     31          6           0       -2.124773    1.553953    1.857880
     32          6           0       -2.204804    2.505724    0.843208
     33          6           0       -1.092098    2.673110    0.013167
     34          1           0        0.907363    2.066901   -0.473206
     35          1           0       -0.964108    0.015641    2.802694
     36          1           0       -2.974591    1.397161    2.515036
     37          1           0       -1.126477    3.410203   -0.783787
     38         16           0        1.570372   -0.020323    1.510044
     39          6           0       -3.451238    3.319573    0.623016
     40          1           0       -4.184914    3.140144    1.411744
     41          1           0       -3.226091    4.389739    0.600439
     42          1           0       -3.917157    3.065124   -0.334237
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390627   0.000000
     3  C    2.406917   1.389131   0.000000
     4  C    2.811840   2.428950   1.395459   0.000000
     5  C    2.396081   2.757629   2.379696   1.392343   0.000000
     6  C    1.390123   2.405998   2.775808   2.437160   1.389001
     7  H    1.084497   2.155226   3.393660   3.896270   3.379172
     8  H    2.150054   1.084663   2.147158   3.406833   3.842261
     9  H    3.394786   2.155551   1.084082   2.128849   3.356481
    10  H    2.148939   3.389056   3.858588   3.414876   2.153518
    11  I    4.358585   4.904737   4.398467   3.105441   2.149281
    12  C    4.342770   3.823116   2.532536   1.533192   2.573112
    13  O    5.007036   4.759153   3.597761   2.356900   2.845457
    14  O    5.027422   4.203532   2.816903   2.372661   3.638497
    15  C    5.192433   6.096931   5.945557   4.845613   3.634937
    16  C    5.085497   6.067397   6.115876   5.219759   4.013351
    17  C    6.377593   7.441358   7.580671   6.717439   5.495119
    18  C    7.250125   8.224033   8.344929   7.537740   6.436092
    19  C    7.007142   8.185618   8.399411   7.518806   6.201746
    20  C    8.517260   9.543854   9.713831   8.910285   7.777878
    21  H    7.098122   7.937251   7.994102   7.237634   6.276451
    22  C    8.311553   9.511316   9.762196   8.896611   7.587286
    23  H    6.638418   7.856613   8.087413   7.196159   5.833852
    24  C    8.994952  10.130355  10.359677   9.522865   8.287074
    25  H    9.264370  10.227330  10.380176   9.613291   8.556591
    26  H    8.919502  10.168448  10.457803   9.589072   8.243726
    27  H   10.033781  11.184932  11.437349  10.607509   9.368713
    28  C    5.464678   5.773491   5.335297   4.485395   4.049570
    29  C    4.302925   4.732183   4.574834   3.956083   3.385833
    30  C    3.773410   3.873208   3.737574   3.494283   3.330041
    31  C    4.612364   4.307626   3.818272   3.641015   3.953156
    32  C    5.709823   5.423878   4.690885   4.199563   4.531344
    33  C    6.054451   6.052325   5.369474   4.577087   4.553840
    34  H    6.121296   6.583689   6.172710   5.195942   4.573055
    35  H    3.083947   3.246367   3.481460   3.572890   3.366762
    36  H    4.686806   4.104376   3.640008   3.832596   4.407130
    37  H    7.041850   7.019931   6.231602   5.341420   5.352442
    38  S    4.198593   5.090517   5.327725   4.771225   3.761431
    39  C    6.822633   6.292032   5.379506   5.000092   5.629207
    40  H    6.793291   6.089067   5.221033   5.124194   5.916581
    41  H    7.768113   7.306554   6.445638   6.031778   6.559619
    42  H    7.033634   6.456027   5.368156   4.843576   5.575479
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144157   0.000000
     8  H    3.390171   2.486334   0.000000
     9  H    3.859797   4.298062   2.485368   0.000000
    10  H    1.082791   2.469861   4.287211   4.942549   0.000000
    11  I    3.036409   5.176293   5.989116   5.233257   3.068256
    12  C    3.856020   5.426769   4.678662   2.685575   4.724034
    13  O    4.215937   6.066028   5.701575   3.888788   4.878078
    14  O    4.804954   6.090610   4.849986   2.474235   5.757519
    15  C    3.858826   5.700931   7.125936   6.887347   3.325412
    16  C    3.927505   5.436288   7.009919   7.079351   3.318456
    17  C    5.289057   6.571315   8.334756   8.550600   4.541995
    18  C    6.272223   7.428433   9.062081   9.252177   5.628884
    19  C    5.890555   7.101086   9.079992   9.416619   4.987111
    20  C    7.556801   8.611583  10.358713  10.631885   6.836261
    21  H    6.203003   7.341359   8.743184   8.830342   5.720308
    22  C    7.244102   8.330102  10.374455  10.776966   6.318960
    23  H    5.486140   6.727490   8.766150   9.127646   4.525590
    24  C    7.985752   9.020152  10.962972  11.333736   7.137399
    25  H    8.365896   9.357943  11.005294  11.252890   7.708511
    26  H    7.852899   8.885026  11.026298  11.493758   6.871472
    27  H    9.045943  10.016659  12.000104  12.412223   8.177981
    28  C    4.619896   6.156982   6.642018   5.946653   4.766643
    29  C    3.608035   4.889258   5.552612   5.308107   3.755202
    30  C    3.504665   4.395724   4.546568   4.337355   3.975358
    31  C    4.452292   5.355956   4.879900   4.086757   5.103161
    32  C    5.305948   6.534289   6.082994   4.871526   5.891632
    33  C    5.354499   6.857135   6.854200   5.744197   5.723526
    34  H    5.116294   6.766402   7.503129   6.845016   5.066830
    35  H    3.150374   3.543221   3.790655   4.146626   3.641151
    36  H    4.826313   5.394981   4.464550   3.676818   5.602877
    37  H    6.262382   7.875062   7.840904   6.538499   6.595994
    38  S    3.420294   4.462065   5.891602   6.251376   3.060451
    39  C    6.527235   7.694216   6.838189   5.264457   7.217318
    40  H    6.719113   7.627361   6.476878   4.940852   7.502462
    41  H    7.427137   8.599334   7.842712   6.350640   8.038938
    42  H    6.646562   7.989123   7.064631   5.186712   7.369696
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387473   0.000000
    13  O    2.810389   1.256290   0.000000
    14  O    4.585275   1.242186   2.244732   0.000000
    15  C    2.137597   5.369158   4.887832   6.499809   0.000000
    16  C    3.114601   5.951313   5.709390   6.986915   1.341127
    17  C    4.471065   7.428537   7.125532   8.455892   2.404909
    18  C    5.493503   8.188362   7.955532   9.106419   3.545328
    19  C    5.056703   8.254813   7.842292   9.364558   2.963382
    20  C    6.749373   9.551933   9.268243  10.480127   4.705899
    21  H    5.497548   7.838939   7.709079   8.650737   3.812691
    22  C    6.402749   9.612242   9.175229  10.708382   4.288557
    23  H    4.688392   7.958143   7.497013   9.124683   2.787462
    24  C    7.145443  10.200454   9.822359  11.218502   5.012394
    25  H    7.581531  10.214441   9.975391  11.069592   5.613564
    26  H    7.025845  10.315067   9.822317  11.452803   4.982773
    27  H    8.203410  11.276781  10.880187  12.291894   6.068527
    28  C    3.636502   4.730402   4.774646   5.339399   3.501046
    29  C    3.586495   4.640431   4.911806   5.299278   3.441346
    30  C    4.250407   4.293198   4.910053   4.711766   4.591692
    31  C    4.856334   4.027635   4.774243   4.102957   5.536046
    32  C    4.894880   4.114945   4.619334   4.134203   5.585785
    33  C    4.311674   4.467594   4.612915   4.789077   4.662691
    34  H    3.656547   5.380570   5.192198   6.101479   3.046925
    35  H    4.680324   4.665397   5.398072   5.081578   4.998447
    36  H    5.635033   4.238298   5.190645   4.054275   6.477054
    37  H    4.784661   4.971825   4.930086   5.235618   5.106452
    38  S    3.822106   5.745161   5.889449   6.596069   2.884330
    39  C    6.010079   4.550837   5.100483   4.180087   6.917289
    40  H    6.635160   4.773773   5.538192   4.196795   7.637710
    41  H    6.741296   5.566391   6.003304   5.221284   7.432074
    42  H    5.802726   4.075154   4.499320   3.626462   6.948178
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499214   0.000000
    18  C    2.524079   1.399246   0.000000
    19  C    2.513702   1.397677   2.404479   0.000000
    20  C    3.800921   2.423129   1.389133   2.776739   0.000000
    21  H    2.730535   2.152807   1.084870   3.389722   2.144833
    22  C    3.796460   2.424427   2.778164   1.391472   2.404397
    23  H    2.707524   2.147047   3.387049   1.084509   3.861207
    24  C    4.304318   2.805584   2.412631   2.411805   1.392810
    25  H    4.666493   3.402120   2.144107   3.861615   1.084897
    26  H    4.659022   3.403026   3.862992   2.146358   3.390354
    27  H    5.388971   3.890271   3.395690   3.396079   2.153225
    28  C    3.171512   4.171103   4.225422   5.475224   5.532455
    29  C    2.846627   3.995078   4.216875   5.266666   5.580245
    30  C    4.078902   5.275467   5.502379   6.496934   6.841278
    31  C    5.199446   6.404102   6.536719   7.665155   7.860784
    32  C    5.402548   6.536919   6.568764   7.828706   7.853979
    33  C    4.518148   5.530594   5.512463   6.819353   6.761884
    34  H    2.766165   3.522326   3.516609   4.793987   4.760576
    35  H    4.402914   5.572320   5.882615   6.695117   7.187819
    36  H    6.147028   7.372806   7.522977   8.607521   8.838808
    37  H    5.097716   5.978579   5.875639   7.226869   7.026757
    38  S    1.805629   2.746573   3.185099   3.894593   4.500733
    39  C    6.845357   7.967065   7.951114   9.252291   9.195187
    40  H    7.509366   8.676282   8.681532   9.963684   9.943975
    41  H    7.288833   8.267098   8.078913   9.589326   9.234693
    42  H    7.085495   8.267149   8.370329   9.481818   9.628851
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863017   0.000000
    23  H    4.285609   2.150106   0.000000
    24  C    3.393122   1.390456   3.394018   0.000000
    25  H    2.463251   3.389660   4.946085   2.152148   0.000000
    26  H    4.947844   1.084897   2.471000   2.150575   4.290138
    27  H    4.287962   2.152047   4.291400   1.084689   2.482250
    28  C    3.515166   6.539873   5.825462   6.569000   5.912915
    29  C    3.591921   6.412196   5.530318   6.549132   6.048674
    30  C    4.836842   7.665141   6.676458   7.819239   7.259759
    31  C    5.767317   8.823128   7.857455   8.914251   8.189231
    32  C    5.749425   8.937089   8.082952   8.953225   8.118768
    33  C    4.724951   7.867010   7.143162   7.846947   7.035967
    34  H    2.899997   5.772365   5.227229   5.763279   5.162925
    35  H    5.309510   7.866943   6.803640   8.087300   7.645343
    36  H    6.752731   9.779836   8.756240   9.887994   9.152973
    37  H    5.101442   8.194098   7.588190   8.110871   7.234635
    38  S    2.907654   5.028315   4.163847   5.281358   5.137224
    39  C    7.098016  10.343916   9.498981  10.323229   9.391000
    40  H    7.816056  11.083470  10.179708  11.079618  10.137727
    41  H    7.159273  10.584402   9.939104  10.430019   9.312296
    42  H    7.596592  10.612789   9.645734  10.683451   9.892189
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482186   0.000000
    28  C    7.527996   7.571328   0.000000
    29  C    7.373033   7.583911   1.395083   0.000000
    30  C    8.601139   8.844647   2.406203   1.392212   0.000000
    31  C    9.781357   9.926677   2.774076   2.411563   1.391066
    32  C    9.917804   9.942017   2.429023   2.812020   2.426420
    33  C    8.852753   8.818797   1.386961   2.408557   2.770235
    34  H    6.759922   6.743862   1.084831   2.154570   3.392063
    35  H    8.753163   9.104529   3.393215   2.153131   1.084932
    36  H   10.723094  10.897857   3.859647   3.389111   2.140819
    37  H    9.170090   9.034416   2.137847   3.387869   3.856288
    38  S    5.942738   6.322370   2.792338   1.780702   2.725855
    39  C   11.324838  11.289077   3.804424   4.316505   3.812076
    40  H   12.063076  12.055042   4.582902   4.828008   4.026651
    41  H   11.596273  11.341620   4.131371   4.828522   4.486364
    42  H   11.550964  11.664345   4.170534   4.799587   4.407199
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393496   0.000000
    33  C    2.392048   1.398249   0.000000
    34  H    3.858876   3.407505   2.145202   0.000000
    35  H    2.146210   3.402854   3.854864   4.294367   0.000000
    36  H    1.085647   2.148603   3.381002   4.944463   2.456295
    37  H    3.379447   2.151275   1.086105   2.457117   4.940876
    38  S    4.031555   4.591028   4.072342   2.954550   2.845317
    39  C    2.530180   1.504804   2.520987   4.665650   4.674695
    40  H    2.638033   2.155588   3.426317   5.534995   4.697962
    41  H    3.291768   2.156728   2.801005   4.861453   5.394369
    42  H    3.209619   2.152082   2.873208   4.928666   5.278273
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283702   0.000000
    38  S    4.865795   4.929824   0.000000
    39  C    2.739088   2.718791   6.095760   0.000000
    40  H    2.391679   3.774563   6.566699   1.092047   0.000000
    41  H    3.561524   2.698880   6.578912   1.093826   1.771734
    42  H    3.433495   2.847643   6.560055   1.094603   1.767985
                   41         42
    41  H    0.000000
    42  H    1.762326   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.773799   -1.511515    2.954330
      2          6           0       -3.095544   -1.088425    2.865858
      3          6           0       -3.652885   -0.808623    1.624582
      4          6           0       -2.912106   -0.934765    0.448724
      5          6           0       -1.581242   -1.324498    0.573332
      6          6           0       -1.007467   -1.630740    1.800656
      7          1           0       -1.333054   -1.747431    3.916733
      8          1           0       -3.695631   -0.988023    3.763805
      9          1           0       -4.685409   -0.489502    1.539200
     10          1           0        0.024594   -1.952168    1.863666
     11         53           0       -0.300849   -1.461185   -1.147517
     12          6           0       -3.593510   -0.703180   -0.905061
     13          8           0       -2.999146   -1.206373   -1.890856
     14          8           0       -4.663828   -0.072771   -0.899592
     15          6           0        1.765182   -1.025683   -0.814084
     16          6           0        2.245896   -0.201201    0.128130
     17          6           0        3.730898    0.004161    0.112722
     18          6           0        4.282219    1.290200    0.118955
     19          6           0        4.595108   -1.093168    0.062611
     20          6           0        5.657852    1.472136    0.053965
     21          1           0        3.627300    2.153823    0.165645
     22          6           0        5.973365   -0.910952    0.004298
     23          1           0        4.180167   -2.095053    0.077116
     24          6           0        6.509904    0.371798   -0.002452
     25          1           0        6.066369    2.477158    0.047305
     26          1           0        6.628138   -1.775371   -0.028178
     27          1           0        7.584222    0.515233   -0.045083
     28          6           0        0.204827    2.103283   -0.634678
     29          6           0        0.112809    1.605619    0.665368
     30          6           0       -1.036683    1.852090    1.411138
     31          6           0       -2.081711    2.586363    0.859937
     32          6           0       -2.015760    3.069390   -0.445500
     33          6           0       -0.853503    2.814801   -1.179969
     34          1           0        1.094547    1.917704   -1.226975
     35          1           0       -1.130433    1.456317    2.416948
     36          1           0       -2.973435    2.763308    1.453359
     37          1           0       -0.774471    3.182441   -2.198899
     38         16           0        1.445843    0.727147    1.454169
     39          6           0       -3.160719    3.824208   -1.064977
     40          1           0       -3.945618    4.022997   -0.332186
     41          1           0       -2.826719    4.780258   -1.478337
     42          1           0       -3.604030    3.252099   -1.886150
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2616123           0.1131586           0.1021205
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.8373478711 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.8003401477 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.7949643171 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.09D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.56D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999880    0.015400   -0.000061   -0.001824 Ang=   1.78 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38836812.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.10D-15 for   3590.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.07D-15 for   1909     50.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.10D-15 for   3590.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.61D-15 for   3089   2626.
 Error on total polarization charges =  0.06462
 SCF Done:  E(RwB97XD) =  -8316.25175062     A.U. after   15 cycles
            NFock= 15  Conv=0.35D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000112946   -0.000027550    0.000030368
      2        6           0.000025714   -0.000029711   -0.000032773
      3        6           0.000030157    0.000005222   -0.000015847
      4        6          -0.000237864   -0.000640432   -0.000203424
      5        6           0.000257185    0.000282669   -0.000002226
      6        6          -0.000045558    0.000216910   -0.000172254
      7        1          -0.000010715    0.000012115    0.000017212
      8        1           0.000009877    0.000011253    0.000022192
      9        1           0.000030984   -0.000003448   -0.000019793
     10        1           0.000075812    0.000015530   -0.000119505
     11       53          -0.000071268   -0.000088532    0.000738853
     12        6           0.000251967    0.000440911    0.000120752
     13        8           0.000252546   -0.000210569   -0.000122402
     14        8          -0.000412274    0.000086133    0.000102428
     15        6          -0.000022035   -0.000141363   -0.000748917
     16        6           0.000025327   -0.000264127   -0.000106374
     17        6          -0.000114391    0.000130156    0.000055610
     18        6           0.000145116   -0.000022083    0.000054756
     19        6           0.000020319    0.000048246   -0.000031737
     20        6          -0.000016594    0.000047782    0.000023106
     21        1           0.000017932    0.000005368   -0.000027883
     22        6           0.000042461   -0.000008242    0.000015005
     23        1          -0.000033871    0.000022401    0.000033681
     24        6           0.000035524   -0.000010219   -0.000031504
     25        1           0.000016096    0.000017615   -0.000006432
     26        1           0.000020545   -0.000006984   -0.000012613
     27        1           0.000011850   -0.000000132   -0.000008507
     28        6          -0.000062607   -0.000108265    0.000018536
     29        6           0.000128118    0.000194839   -0.000216657
     30        6           0.000050761    0.000325279    0.000066710
     31        6          -0.000053940    0.000033378    0.000004802
     32        6          -0.000025776    0.000070226   -0.000431550
     33        6          -0.000087113    0.000068715    0.000095257
     34        1          -0.000096210    0.000013889    0.000022716
     35        1          -0.000021072   -0.000054730   -0.000045579
     36        1          -0.000077115   -0.000007282   -0.000021469
     37        1          -0.000021200   -0.000037712   -0.000032028
     38       16          -0.000003735   -0.000213378    0.000668848
     39        6          -0.000086436   -0.000272129    0.000204138
     40        1          -0.000080316    0.000071347    0.000024412
     41        1           0.000150500    0.000071627    0.000070066
     42        1           0.000094245   -0.000044721    0.000020023
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000748917 RMS     0.000173622

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001064006 RMS     0.000139999
 Search for a local minimum.
 Step number  32 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
 DE=  5.84D-06 DEPred=-9.34D-06 R=-6.25D-01
 Trust test=-6.25D-01 RLast= 7.35D-02 DXMaxT set to 5.00D-02
 ITU= -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0
 ITU=  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00023   0.00455   0.00638   0.00802   0.01015
     Eigenvalues ---    0.01602   0.01704   0.01753   0.01773   0.01781
     Eigenvalues ---    0.01825   0.01837   0.01883   0.01997   0.02109
     Eigenvalues ---    0.02233   0.02312   0.02328   0.02390   0.02415
     Eigenvalues ---    0.02506   0.02549   0.02615   0.02688   0.02721
     Eigenvalues ---    0.02750   0.02823   0.02888   0.02908   0.02945
     Eigenvalues ---    0.02957   0.03375   0.04691   0.05596   0.05957
     Eigenvalues ---    0.06605   0.08630   0.10547   0.10696   0.11126
     Eigenvalues ---    0.11168   0.11191   0.11396   0.11590   0.11818
     Eigenvalues ---    0.12130   0.12207   0.12231   0.12241   0.12461
     Eigenvalues ---    0.12503   0.12653   0.12853   0.13305   0.14073
     Eigenvalues ---    0.14887   0.17054   0.17168   0.18414   0.18727
     Eigenvalues ---    0.18760   0.19105   0.19249   0.19410   0.19502
     Eigenvalues ---    0.19559   0.19661   0.20198   0.20601   0.21749
     Eigenvalues ---    0.22605   0.23693   0.24678   0.25915   0.26978
     Eigenvalues ---    0.28549   0.28931   0.30839   0.31415   0.32938
     Eigenvalues ---    0.33259   0.33495   0.34294   0.34699   0.35303
     Eigenvalues ---    0.35890   0.36038   0.36112   0.36143   0.36159
     Eigenvalues ---    0.36229   0.36257   0.36272   0.36315   0.36364
     Eigenvalues ---    0.36500   0.36657   0.37397   0.39978   0.41910
     Eigenvalues ---    0.42286   0.42555   0.42639   0.42851   0.44970
     Eigenvalues ---    0.47439   0.47675   0.47793   0.47867   0.48028
     Eigenvalues ---    0.48844   0.51640   0.51746   0.51769   0.55256
     Eigenvalues ---    0.57061   0.71065   0.79787   1.44773   4.14942
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    32   31   30   29   28   27   26   25   24   23
 RFO step:  Lambda=-2.07267690D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 RFO-DIIS uses    6 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.36740    0.00000    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.63260    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.02837257 RMS(Int)=  0.00013506
 Iteration  2 RMS(Cart)=  0.00032588 RMS(Int)=  0.00000095
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000095
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62790   0.00001  -0.00015   0.00000  -0.00015   2.62775
    R2        2.62695   0.00011   0.00022   0.00000   0.00022   2.62717
    R3        2.04940  -0.00000   0.00001   0.00000   0.00001   2.04941
    R4        2.62508   0.00002   0.00003   0.00000   0.00003   2.62511
    R5        2.04972   0.00001   0.00002   0.00000   0.00002   2.04973
    R6        2.63704  -0.00009  -0.00006   0.00000  -0.00006   2.63697
    R7        2.04862  -0.00003  -0.00002   0.00000  -0.00002   2.04860
    R8        2.63115  -0.00003   0.00049   0.00000   0.00049   2.63163
    R9        2.89731   0.00002   0.00036   0.00000   0.00036   2.89768
   R10        2.62483  -0.00034  -0.00035   0.00000  -0.00035   2.62449
   R11        4.06155  -0.00043  -0.00082   0.00000  -0.00082   4.06074
   R12        2.04618   0.00008   0.00007   0.00000   0.00007   2.04625
   R13        4.03947  -0.00011   0.00300   0.00000   0.00300   4.04248
   R14        2.37404   0.00022   0.00016   0.00000   0.00016   2.37420
   R15        2.34739   0.00043   0.00055   0.00000   0.00055   2.34794
   R16        2.53436   0.00038   0.00038   0.00000   0.00038   2.53474
   R17        2.83310   0.00019  -0.00008   0.00000  -0.00008   2.83303
   R18        3.41214   0.00051   0.00228   0.00000   0.00228   3.41442
   R19        2.64419   0.00011   0.00017   0.00000   0.00017   2.64436
   R20        2.64123   0.00001   0.00005   0.00000   0.00005   2.64128
   R21        2.62508   0.00005  -0.00001   0.00000  -0.00001   2.62507
   R22        2.05011  -0.00002  -0.00002   0.00000  -0.00002   2.05009
   R23        2.62950   0.00006   0.00009   0.00000   0.00009   2.62959
   R24        2.04943  -0.00002  -0.00002   0.00000  -0.00002   2.04940
   R25        2.63203   0.00004   0.00006   0.00000   0.00006   2.63209
   R26        2.05016   0.00002   0.00004   0.00000   0.00004   2.05020
   R27        2.62758  -0.00001   0.00004   0.00000   0.00004   2.62762
   R28        2.05016   0.00002   0.00003   0.00000   0.00003   2.05019
   R29        2.04976   0.00001   0.00001   0.00000   0.00001   2.04978
   R30        2.63633   0.00002   0.00045   0.00000   0.00045   2.63678
   R31        2.62098   0.00013  -0.00056   0.00000  -0.00056   2.62042
   R32        2.05003  -0.00009  -0.00014   0.00000  -0.00014   2.04989
   R33        2.63090   0.00005  -0.00060   0.00000  -0.00061   2.63029
   R34        3.36504   0.00036   0.00134   0.00000   0.00134   3.36638
   R35        2.62873  -0.00000   0.00042   0.00000   0.00042   2.62916
   R36        2.05022   0.00001   0.00007   0.00000   0.00007   2.05029
   R37        2.63333  -0.00013  -0.00070   0.00000  -0.00070   2.63263
   R38        2.05158   0.00005   0.00001   0.00000   0.00001   2.05159
   R39        2.64231  -0.00009   0.00031   0.00000   0.00031   2.64262
   R40        2.84367  -0.00021  -0.00044   0.00000  -0.00044   2.84323
   R41        2.05244  -0.00000   0.00004   0.00000   0.00004   2.05248
   R42        2.06367   0.00006  -0.00003   0.00000  -0.00003   2.06364
   R43        2.06703   0.00010   0.00015   0.00000   0.00015   2.06718
   R44        2.06850  -0.00005   0.00009   0.00000   0.00009   2.06860
    A1        2.09123   0.00000   0.00000   0.00000   0.00000   2.09123
    A2        2.10472  -0.00002  -0.00011   0.00000  -0.00011   2.10461
    A3        2.08723   0.00002   0.00011   0.00000   0.00011   2.08733
    A4        2.09379   0.00000  -0.00017   0.00000  -0.00017   2.09361
    A5        2.09594  -0.00001   0.00005   0.00000   0.00005   2.09599
    A6        2.09339   0.00001   0.00014   0.00000   0.00014   2.09352
    A7        2.11970  -0.00007   0.00023   0.00000   0.00023   2.11993
    A8        2.10808   0.00005   0.00001   0.00000   0.00001   2.10809
    A9        2.05539   0.00002  -0.00024   0.00000  -0.00024   2.05515
   A10        2.04575   0.00000  -0.00006   0.00000  -0.00006   2.04569
   A11        2.08800   0.00030   0.00010   0.00000   0.00011   2.08811
   A12        2.14851  -0.00030   0.00018   0.00000   0.00018   2.14869
   A13        2.13606   0.00015  -0.00025   0.00000  -0.00025   2.13581
   A14        2.11247  -0.00013   0.00005   0.00000   0.00005   2.11252
   A15        2.03461  -0.00001   0.00022   0.00000   0.00022   2.03482
   A16        2.07908  -0.00009   0.00026   0.00000   0.00026   2.07934
   A17        2.09741   0.00016   0.00030   0.00000   0.00030   2.09771
   A18        2.10668  -0.00007  -0.00056   0.00000  -0.00056   2.10611
   A19        2.02410   0.00106   0.00457   0.00000   0.00457   2.02867
   A20        2.00656  -0.00039  -0.00087   0.00000  -0.00087   2.00568
   A21        2.04397   0.00017   0.00036   0.00000   0.00036   2.04432
   A22        2.23240   0.00021   0.00051   0.00000   0.00051   2.23290
   A23        2.19109  -0.00011  -0.00302   0.00000  -0.00302   2.18807
   A24        2.01754  -0.00013  -0.00037   0.00000  -0.00037   2.01718
   A25        2.30933   0.00024  -0.00209   0.00000  -0.00209   2.30725
   A26        1.95628  -0.00010   0.00248   0.00000   0.00248   1.95876
   A27        2.11312   0.00027   0.00005   0.00000   0.00005   2.11317
   A28        2.10050  -0.00014   0.00019   0.00000   0.00019   2.10069
   A29        2.06931  -0.00013  -0.00030   0.00000  -0.00030   2.06901
   A30        2.10639   0.00006   0.00018   0.00000   0.00018   2.10656
   A31        2.08747  -0.00002  -0.00008   0.00000  -0.00008   2.08739
   A32        2.08929  -0.00004  -0.00011   0.00000  -0.00011   2.08918
   A33        2.10730   0.00009   0.00020   0.00000   0.00020   2.10750
   A34        2.08087  -0.00009  -0.00023   0.00000  -0.00023   2.08064
   A35        2.09498  -0.00000   0.00004   0.00000   0.00004   2.09502
   A36        2.09929   0.00000   0.00002   0.00000   0.00002   2.09931
   A37        2.08806   0.00001  -0.00001   0.00000  -0.00001   2.08805
   A38        2.09583  -0.00002  -0.00001   0.00000  -0.00001   2.09582
   A39        2.09812  -0.00000  -0.00002   0.00000  -0.00002   2.09810
   A40        2.08831   0.00001   0.00010   0.00000   0.00010   2.08841
   A41        2.09673  -0.00001  -0.00008   0.00000  -0.00008   2.09665
   A42        2.08583  -0.00002  -0.00008   0.00000  -0.00008   2.08575
   A43        2.09789   0.00002   0.00004   0.00000   0.00004   2.09793
   A44        2.09945   0.00000   0.00004   0.00000   0.00004   2.09948
   A45        2.09329   0.00006   0.00010   0.00000   0.00010   2.09340
   A46        2.09654   0.00002   0.00022   0.00000   0.00022   2.09677
   A47        2.09315  -0.00008  -0.00036   0.00000  -0.00035   2.09280
   A48        2.08345  -0.00021  -0.00015   0.00000  -0.00014   2.08330
   A49        2.14052   0.00036  -0.00154   0.00000  -0.00154   2.13899
   A50        2.05798  -0.00016   0.00190   0.00000   0.00190   2.05988
   A51        2.09608   0.00015   0.00021   0.00000   0.00021   2.09629
   A52        2.09829  -0.00008  -0.00041   0.00000  -0.00040   2.09789
   A53        2.08861  -0.00007   0.00013   0.00000   0.00013   2.08874
   A54        2.11603  -0.00001  -0.00033   0.00000  -0.00033   2.11570
   A55        2.07887   0.00005   0.00026   0.00000   0.00026   2.07913
   A56        2.08799  -0.00004   0.00001   0.00000   0.00001   2.08800
   A57        2.05817  -0.00001   0.00036   0.00000   0.00036   2.05854
   A58        2.12176  -0.00021   0.00027   0.00000   0.00027   2.12204
   A59        2.10313   0.00022  -0.00065   0.00000  -0.00065   2.10248
   A60        2.11901   0.00002  -0.00024   0.00000  -0.00024   2.11876
   A61        2.07941  -0.00001   0.00031   0.00000   0.00031   2.07972
   A62        2.08477  -0.00001  -0.00007   0.00000  -0.00007   2.08470
   A63        1.83384  -0.00015  -0.00590   0.00000  -0.00590   1.82794
   A64        1.94114   0.00019   0.00078   0.00000   0.00078   1.94192
   A65        1.94085  -0.00023  -0.00060   0.00000  -0.00060   1.94025
   A66        1.93351  -0.00011  -0.00089   0.00000  -0.00089   1.93262
   A67        1.89014   0.00000   0.00050   0.00000   0.00050   1.89064
   A68        1.88332   0.00002   0.00000   0.00000   0.00000   1.88332
   A69        1.87234   0.00013   0.00024   0.00000   0.00024   1.87257
    D1        0.01939  -0.00000  -0.00068   0.00000  -0.00068   0.01872
    D2       -3.13505   0.00001   0.00018   0.00000   0.00018  -3.13486
    D3       -3.12502   0.00000  -0.00070   0.00000  -0.00070  -3.12573
    D4        0.00372   0.00002   0.00016   0.00000   0.00016   0.00388
    D5       -0.00143   0.00001   0.00022   0.00000   0.00022  -0.00121
    D6        3.13317   0.00004  -0.00001   0.00000  -0.00001   3.13316
    D7       -3.14022   0.00000   0.00024   0.00000   0.00024  -3.13998
    D8       -0.00562   0.00004   0.00001   0.00000   0.00001  -0.00561
    D9       -0.00621   0.00001   0.00083   0.00000   0.00083  -0.00539
   D10        3.12857   0.00002   0.00185   0.00000   0.00185   3.13042
   D11       -3.13498  -0.00001  -0.00003   0.00000  -0.00003  -3.13501
   D12       -0.00020   0.00000   0.00099   0.00000   0.00099   0.00079
   D13       -0.02419  -0.00001  -0.00048   0.00000  -0.00048  -0.02468
   D14        3.07275   0.00007   0.00544   0.00000   0.00544   3.07819
   D15        3.12402  -0.00003  -0.00148   0.00000  -0.00148   3.12253
   D16       -0.06222   0.00006   0.00444   0.00000   0.00444  -0.05778
   D17        0.04306   0.00003   0.00001   0.00000   0.00001   0.04307
   D18       -3.08737  -0.00013  -0.00190   0.00000  -0.00190  -3.08927
   D19       -3.05221  -0.00008  -0.00614   0.00000  -0.00614  -3.05834
   D20        0.10054  -0.00024  -0.00804   0.00000  -0.00804   0.09250
   D21       -2.79029   0.00005  -0.00021   0.00000  -0.00021  -2.79050
   D22        0.32858  -0.00013  -0.00070   0.00000  -0.00070   0.32787
   D23        0.30391   0.00015   0.00607   0.00000   0.00607   0.30997
   D24       -2.86041  -0.00003   0.00558   0.00000   0.00558  -2.85484
   D25       -0.03082  -0.00002   0.00012   0.00000   0.00012  -0.03070
   D26        3.11780  -0.00006   0.00035   0.00000   0.00035   3.11815
   D27        3.10008   0.00013   0.00194   0.00000   0.00194   3.10202
   D28       -0.03448   0.00010   0.00217   0.00000   0.00217  -0.03230
   D29        2.58733   0.00024   0.00932   0.00000   0.00932   2.59665
   D30       -0.54372   0.00008   0.00752   0.00000   0.00752  -0.53620
   D31       -0.49811  -0.00025  -0.00909   0.00000  -0.00909  -0.50720
   D32       -3.08171  -0.00001   0.00683   0.00000   0.00684  -3.07487
   D33        0.06891  -0.00016  -0.00077   0.00000  -0.00077   0.06814
   D34        2.25195  -0.00005  -0.00332   0.00000  -0.00332   2.24863
   D35       -0.86550  -0.00004  -0.00019   0.00000  -0.00018  -0.86568
   D36       -0.89685   0.00006   0.00275   0.00000   0.00275  -0.89410
   D37        2.26889   0.00008   0.00589   0.00000   0.00588   2.27477
   D38       -0.88658   0.00005  -0.00633   0.00000  -0.00633  -0.89291
   D39        2.26380  -0.00009  -0.01373   0.00000  -0.01373   2.25007
   D40       -3.09920   0.00003   0.00362   0.00000   0.00362  -3.09558
   D41        0.03230   0.00000   0.00256   0.00000   0.00256   0.03487
   D42        0.01867   0.00001   0.00055   0.00000   0.00055   0.01922
   D43       -3.13301  -0.00001  -0.00051   0.00000  -0.00051  -3.13352
   D44        3.10505  -0.00002  -0.00324   0.00000  -0.00324   3.10180
   D45       -0.04450  -0.00002  -0.00295   0.00000  -0.00295  -0.04745
   D46       -0.01300  -0.00001  -0.00019   0.00000  -0.00019  -0.01319
   D47        3.12063  -0.00001   0.00010   0.00000   0.00010   3.12074
   D48       -0.01338  -0.00001  -0.00024   0.00000  -0.00024  -0.01361
   D49        3.12818  -0.00002  -0.00060   0.00000  -0.00060   3.12758
   D50        3.13832   0.00002   0.00082   0.00000   0.00082   3.13913
   D51       -0.00331   0.00001   0.00045   0.00000   0.00045  -0.00286
   D52        0.00200  -0.00000  -0.00047   0.00000  -0.00047   0.00153
   D53        3.13538   0.00001   0.00028   0.00000   0.00028   3.13566
   D54       -3.13158  -0.00000  -0.00077   0.00000  -0.00077  -3.13234
   D55        0.00181   0.00001  -0.00002   0.00000  -0.00002   0.00180
   D56        0.00202  -0.00001  -0.00044   0.00000  -0.00044   0.00159
   D57       -3.13296  -0.00000  -0.00038   0.00000  -0.00038  -3.13334
   D58       -3.13954   0.00000  -0.00007   0.00000  -0.00007  -3.13960
   D59        0.00867   0.00000  -0.00001   0.00000  -0.00001   0.00866
   D60        0.00363   0.00001   0.00079   0.00000   0.00079   0.00441
   D61        3.13860   0.00001   0.00073   0.00000   0.00073   3.13933
   D62       -3.12972   0.00000   0.00003   0.00000   0.00003  -3.12969
   D63        0.00526  -0.00000  -0.00003   0.00000  -0.00003   0.00523
   D64       -0.02053   0.00001  -0.00138   0.00000  -0.00138  -0.02191
   D65       -3.10751  -0.00002  -0.00654   0.00000  -0.00655  -3.11406
   D66       -3.14061   0.00001   0.00002   0.00000   0.00002  -3.14059
   D67        0.05559  -0.00001  -0.00514   0.00000  -0.00514   0.05044
   D68        0.01914  -0.00001  -0.00031   0.00000  -0.00031   0.01883
   D69       -3.12434   0.00001   0.00115   0.00000   0.00115  -3.12319
   D70        3.13927  -0.00002  -0.00171   0.00000  -0.00171   3.13756
   D71       -0.00421   0.00000  -0.00025   0.00000  -0.00025  -0.00446
   D72        0.00178   0.00001   0.00141   0.00000   0.00141   0.00319
   D73        3.12211  -0.00005  -0.00187   0.00000  -0.00187   3.12024
   D74        3.09134   0.00005   0.00624   0.00000   0.00624   3.09758
   D75       -0.07152  -0.00001   0.00296   0.00000   0.00296  -0.06856
   D76       -0.60137   0.00019  -0.01606   0.00000  -0.01606  -0.61743
   D77        2.59407   0.00017  -0.02110   0.00000  -0.02110   2.57298
   D78        0.01905  -0.00003   0.00024   0.00000   0.00024   0.01929
   D79        3.13441  -0.00003  -0.00196   0.00000  -0.00196   3.13245
   D80       -3.10139   0.00003   0.00351   0.00000   0.00351  -3.09788
   D81        0.01397   0.00004   0.00132   0.00000   0.00131   0.01528
   D82       -0.02039   0.00002  -0.00189   0.00000  -0.00189  -0.02228
   D83        3.10479   0.00008  -0.00253   0.00000  -0.00252   3.10227
   D84       -3.13562   0.00002   0.00032   0.00000   0.00032  -3.13530
   D85       -0.01043   0.00007  -0.00032   0.00000  -0.00032  -0.01075
   D86        0.00128  -0.00000   0.00193   0.00000   0.00193   0.00321
   D87       -3.13842  -0.00002   0.00047   0.00000   0.00047  -3.13796
   D88       -3.12409  -0.00005   0.00255   0.00000   0.00255  -3.12154
   D89        0.01939  -0.00007   0.00109   0.00000   0.00109   0.02048
   D90        0.11486  -0.00000   0.00725   0.00000   0.00725   0.12210
   D91        2.22298  -0.00003   0.00800   0.00000   0.00800   2.23098
   D92       -1.97968  -0.00008   0.00732   0.00000   0.00732  -1.97236
   D93       -3.04356   0.00005   0.00660   0.00000   0.00660  -3.03696
   D94       -0.93543   0.00003   0.00736   0.00000   0.00736  -0.92808
   D95        1.14509  -0.00003   0.00668   0.00000   0.00668   1.15177
         Item               Value     Threshold  Converged?
 Maximum Force            0.001064     0.000450     NO 
 RMS     Force            0.000140     0.000300     YES
 Maximum Displacement     0.096350     0.001800     NO 
 RMS     Displacement     0.028536     0.001200     NO 
 Predicted change in Energy=-5.086334D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.339151   -3.010327    2.173274
      2          6           0       -2.693190   -2.731128    2.322426
      3          6           0       -3.374619   -2.047546    1.323377
      4          6           0       -2.729232   -1.621851    0.161710
      5          6           0       -1.365479   -1.884202    0.058337
      6          6           0       -0.666877   -2.584128    1.033465
      7          1           0       -0.800530   -3.556162    2.940144
      8          1           0       -3.220617   -3.056103    3.212775
      9          1           0       -4.432517   -1.831847    1.421042
     10          1           0        0.389265   -2.791448    0.914714
     11         53           0       -0.230570   -1.199592   -1.633065
     12          6           0       -3.538673   -0.944832   -0.950818
     13          8           0       -2.993317   -0.953813   -2.082620
     14          8           0       -4.649365   -0.481589   -0.641757
     15          6           0        1.822364   -0.724402   -1.264593
     16          6           0        2.320601   -0.285557   -0.099115
     17          6           0        3.778050    0.065516   -0.109512
     18          6           0        4.227108    1.299956    0.372815
     19          6           0        4.716143   -0.827665   -0.634669
     20          6           0        5.572723    1.639058    0.309533
     21          1           0        3.514667    2.003135    0.791011
     22          6           0        6.065087   -0.490857   -0.691522
     23          1           0        4.382628   -1.795200   -0.993528
     24          6           0        6.498242    0.744312   -0.222311
     25          1           0        5.900136    2.606056    0.676630
     26          1           0        6.778775   -1.199914   -1.097632
     27          1           0        7.549730    1.007354   -0.264079
     28          6           0        0.087373    1.940367    0.207278
     29          6           0        0.120094    0.958988    1.198617
     30          6           0       -0.994442    0.772240    2.011204
     31          6           0       -2.129322    1.556472    1.830342
     32          6           0       -2.187508    2.522175    0.827927
     33          6           0       -1.057953    2.700024    0.022920
     34          1           0        0.948582    2.095949   -0.433668
     35          1           0       -0.991096   -0.000177    2.773122
     36          1           0       -2.992700    1.391447    2.467514
     37          1           0       -1.075490    3.448653   -0.763792
     38         16           0        1.567078   -0.028216    1.522805
     39          6           0       -3.428192    3.340213    0.592865
     40          1           0       -4.176189    3.156632    1.367032
     41          1           0       -3.199832    4.409960    0.582016
     42          1           0       -3.877426    3.093603   -0.374419
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390546   0.000000
     3  C    2.406741   1.389147   0.000000
     4  C    2.811864   2.429092   1.395425   0.000000
     5  C    2.396207   2.757934   2.379843   1.392600   0.000000
     6  C    1.390238   2.406028   2.775579   2.437056   1.388818
     7  H    1.084500   2.155092   3.393493   3.896299   3.379265
     8  H    2.150017   1.084671   2.147261   3.406984   3.842573
     9  H    3.394640   2.155564   1.084072   2.128661   3.356550
    10  H    2.149256   3.389221   3.858396   3.414673   2.153045
    11  I    4.358432   4.904692   4.398252   3.105291   2.148849
    12  C    4.343284   3.823587   2.532756   1.533385   2.573632
    13  O    5.007808   4.759554   3.597563   2.356487   2.845905
    14  O    5.027567   4.203978   2.817614   2.373325   3.638869
    15  C    5.199958   6.106053   5.954573   4.853533   3.641102
    16  C    5.097246   6.081347   6.128918   5.230155   4.020901
    17  C    6.392001   7.457378   7.594662   6.727963   5.503224
    18  C    7.266597   8.242642   8.360359   7.547992   6.443197
    19  C    7.022474   8.201572   8.413233   7.529844   6.211494
    20  C    8.536060   9.564286   9.730050   8.920641   7.785571
    21  H    7.113719   7.955875   8.009600   7.247262   6.282040
    22  C    8.329317   9.529434   9.777073   8.907704   7.597171
    23  H    6.651611   7.870115   8.099791   7.207161   5.844235
    24  C    9.014481  10.150703  10.375790   9.533754   8.296141
    25  H    9.283911  10.248875  10.396894   9.623219   8.563520
    26  H    8.937402  10.186242  10.472401   9.600321   8.254295
    27  H   10.054584  11.206411  11.453988  10.618430   9.377953
    28  C    5.514479   5.833373   5.397640   4.541446   4.093933
    29  C    4.339910   4.774355   4.611707   3.981779   3.404541
    30  C    3.801698   3.905917   3.753605   3.487377   3.317837
    31  C    4.647325   4.352425   3.846652   3.639500   3.944832
    32  C    5.756583   5.485110   4.747321   4.232052   4.547984
    33  C    6.108290   6.120386   5.440363   4.635842   4.594666
    34  H    6.172838   6.645241   6.240660   5.263347   4.630179
    35  H    3.089007   3.249360   3.460443   3.531347   3.325623
    36  H    4.711308   4.135986   3.644392   3.803434   4.379710
    37  H    7.100302   7.094461   6.312723   5.413079   5.403641
    38  S    4.214530   5.108327   5.342082   4.780222   3.766861
    39  C    6.869581   6.355532   5.437322   5.029564   5.642253
    40  H    6.835949   6.146363   5.265728   5.136183   5.918005
    41  H    7.813763   7.367553   6.502273   6.064723   6.576896
    42  H    7.084599   6.527088   5.437531   4.882754   5.592469
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144327   0.000000
     8  H    3.390242   2.486203   0.000000
     9  H    3.859558   4.297937   2.485521   0.000000
    10  H    1.082829   2.470378   4.287467   4.942346   0.000000
    11  I    3.036065   5.176150   5.989089   5.232941   3.067472
    12  C    3.856408   5.427344   4.679117   2.685418   4.724288
    13  O    4.216662   6.067017   5.701974   3.888173   4.878809
    14  O    4.804920   6.090694   4.850450   2.474946   5.757243
    15  C    3.864709   5.707737   7.135497   6.896565   3.328038
    16  C    3.935885   5.447515   7.024930   7.092707   3.322258
    17  C    5.299470   6.586376   8.352451   8.564812   4.549192
    18  C    6.282806   7.446490   9.083459   9.268014   5.635804
    19  C    5.902943   7.117420   9.097303   9.430393   4.997890
    20  C    7.569147   8.633005  10.382494  10.648355   6.845719
    21  H    6.211849   7.358361   8.764980   8.846567   5.724637
    22  C    7.257871   8.349958  10.394629  10.791704   6.331483
    23  H    5.498055   6.740912   8.780217   9.139928   4.536613
    24  C    7.999651   9.042526  10.986318  11.349832   7.149408
    25  H    8.378007   9.380585  11.030876  11.269998   7.717477
    26  H    7.867360   8.905134  11.045944  11.508089   6.885373
    27  H    9.060628  10.040895  12.024998  12.428795   8.191014
    28  C    4.660743   6.202319   6.703769   6.011008   4.793921
    29  C    3.633217   4.926160   5.598048   5.344577   3.770786
    30  C    3.511193   4.431207   4.588665   4.353151   3.977035
    31  C    4.462995   5.397813   4.937398   4.117395   5.107452
    32  C    5.331875   6.582656   6.154024   4.934507   5.906088
    33  C    5.394108   6.907700   6.927142   5.820677   5.748565
    34  H    5.163846   6.810901   7.564550   6.915472   5.100747
    35  H    3.131824   3.565003   3.808247   4.126320   3.626330
    36  H    4.824018   5.432111   4.515315   3.682092   5.598704
    37  H    6.308053   7.928567   7.920007   6.627730   6.625839
    38  S    3.429678   4.478931   5.911524   6.265666   3.064714
    39  C    6.551092   7.744309   6.915192   5.333362   7.230064
    40  H    6.736680   7.676676   6.551180   4.995352   7.511831
    41  H    7.452310   8.647342   7.916023   6.417447   8.053110
    42  H    6.672810   8.041953   7.149703   5.271799   7.382435
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387316   0.000000
    13  O    2.809853   1.256372   0.000000
    14  O    4.585191   1.242478   2.245346   0.000000
    15  C    2.139186   5.374734   4.890049   6.506164   0.000000
    16  C    3.113991   5.957444   5.711268   6.993806   1.341329
    17  C    4.471102   7.433912   7.126261   8.461911   2.404764
    18  C    5.490191   8.191364   7.952558   9.110161   3.544280
    19  C    5.060148   8.261699   7.845269   9.371903   2.963346
    20  C    6.746098   9.554188   9.264039  10.482995   4.704148
    21  H    5.491849   7.840541   7.704229   8.653213   3.811673
    22  C    6.405006   9.617980   9.176282  10.714572   4.287616
    23  H    4.695248   7.966929   7.503240   9.133796   2.788375
    24  C    7.144641  10.204097   9.820085  11.222652   5.010719
    25  H    7.576491  10.215113   9.968934  11.070848   5.611464
    26  H    7.029766  10.321645   9.824690  11.459764   4.981967
    27  H    8.202305  11.279864  10.876999  12.295427   6.066525
    28  C    3.653394   4.776376   4.807344   5.387338   3.503939
    29  C    3.577829   4.650933   4.911074   5.311307   3.434957
    30  C    4.213350   4.265563   4.871771   4.687084   4.572218
    31  C    4.816258   3.997205   4.728561   4.076222   5.513333
    32  C    4.872129   4.124285   4.604683   4.152506   5.567583
    33  C    4.316695   4.515209   4.639984   4.843831   4.656244
    34  H    3.699939   5.445113   5.249634   6.166362   3.067297
    35  H    4.629415   4.609799   5.338215   5.027533   4.974254
    36  H    5.581899   4.176277   5.118981   3.990034   6.449053
    37  H    4.803718   5.040333   4.979866   5.313593   5.105169
    38  S    3.816173   5.746972   5.886681   6.598109   2.884343
    39  C    5.982422   4.555961   5.077991   4.197824   6.894895
    40  H    6.598877   4.754036   5.495001   4.182795   7.613837
    41  H    6.722364   5.580161   5.992745   5.246524   7.415800
    42  H    5.771938   4.093404   4.481203   3.667337   6.917889
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499172   0.000000
    18  C    2.524151   1.399334   0.000000
    19  C    2.513825   1.397705   2.404360   0.000000
    20  C    3.800978   2.423321   1.389127   2.776683   0.000000
    21  H    2.730610   2.152831   1.084860   3.389622   2.144754
    22  C    3.796612   2.424628   2.778127   1.391518   2.404386
    23  H    2.707573   2.146919   3.386897   1.084498   3.861143
    24  C    4.304473   2.805874   2.412667   2.411851   1.392844
    25  H    4.666506   3.402295   2.144114   3.861578   1.084917
    26  H    4.659227   3.403240   3.862974   2.146475   3.390345
    27  H    5.389120   3.890568   3.395742   3.396152   2.153285
    28  C    3.167953   4.151689   4.192247   5.458606   5.494571
    29  C    2.841696   3.986244   4.203067   5.260868   5.566339
    30  C    4.069631   5.270064   5.497944   6.493929   6.839204
    31  C    5.188227   6.393984   6.526438   7.656421   7.851190
    32  C    5.391273   6.519345   6.545857   7.811595   7.827504
    33  C    4.510345   5.508638   5.478548   6.798322   6.721135
    34  H    2.768743   3.497661   3.468826   4.773095   4.705718
    35  H    4.393009   5.573029   5.889098   6.698533   7.200005
    36  H    6.134420   7.364932   7.518096   8.600829   8.836553
    37  H    5.091126   5.952357   5.833209   7.200457   6.973192
    38  S    1.806834   2.749845   3.187833   3.900054   4.505222
    39  C    6.831813   7.946502   7.925572   9.230830   9.164642
    40  H    7.497102   8.660549   8.663205   9.947612   9.922833
    41  H    7.279217   8.248833   8.054522   9.569519   9.203796
    42  H    7.064706   8.236857   8.334207   9.449524   9.585865
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862971   0.000000
    23  H    4.285474   2.150159   0.000000
    24  C    3.393107   1.390477   3.394071   0.000000
    25  H    2.463141   3.389679   4.946040   2.152189   0.000000
    26  H    4.947817   1.084913   2.471178   2.150558   4.290154
    27  H    4.287952   2.152094   4.291496   1.084695   2.482326
    28  C    3.477216   6.515501   5.817698   6.535620   5.869553
    29  C    3.574844   6.404500   5.528133   6.538034   6.032760
    30  C    4.830738   7.664012   6.673308   7.818547   7.258042
    31  C    5.756242   8.814743   7.849424   8.905495   8.179541
    32  C    5.725868   8.915852   8.069951   8.927824   8.089494
    33  C    4.688759   7.837719   7.130226   7.809035   6.989361
    34  H    2.844863   5.739049   5.219881   5.715796   5.100085
    35  H    5.314501   7.876182   6.803431   8.100436   7.660079
    36  H    6.747640   9.775791   8.748086   9.885946   9.152327
    37  H    5.057319   8.155538   7.572439   8.060278   7.172458
    38  S    2.907750   5.034816   4.169112   5.287590   5.141090
    39  C    7.073211  10.317417   9.481456  10.292584   9.357548
    40  H    7.798180  11.064608  10.165935  11.058425  10.114946
    41  H    7.135893  10.558344   9.923711  10.398872   9.277524
    42  H    7.562432  10.573669   9.618326  10.639398   9.845971
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482179   0.000000
    28  C    7.505932   7.535215   0.000000
    29  C    7.366929   7.572404   1.395324   0.000000
    30  C    8.600997   8.845059   2.406032   1.391892   0.000000
    31  C    9.773684   9.918275   2.774067   2.411626   1.391289
    32  C    9.897270   9.914684   2.428742   2.811760   2.426072
    33  C    8.824933   8.777226   1.386664   2.408581   2.770136
    34  H    6.730135   6.692455   1.084757   2.154861   3.391894
    35  H    8.763161   9.120604   3.392987   2.152628   1.084969
    36  H   10.719475  10.897337   3.859641   3.389190   2.141185
    37  H    9.132913   8.977978   2.137792   3.388053   3.856210
    38  S    5.949904   6.329099   2.792034   1.781413   2.727754
    39  C   11.298349  11.255725   3.803609   4.315959   3.811733
    40  H   12.044305  12.032335   4.582825   4.828670   4.027877
    41  H   11.569982  11.306931   4.128563   4.828179   4.487686
    42  H   11.511383  11.616562   4.169887   4.796998   4.403581
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393127   0.000000
    33  C    2.392136   1.398414   0.000000
    34  H    3.858791   3.407103   2.144658   0.000000
    35  H    2.146520   3.402564   3.854758   4.294135   0.000000
    36  H    1.085653   2.148284   3.381074   4.944379   2.456915
    37  H    3.379414   2.151398   1.086126   2.456757   4.940780
    38  S    4.033508   4.591760   4.072313   2.953371   2.847513
    39  C    2.529850   1.504572   2.520459   4.664559   4.674522
    40  H    2.639096   2.155927   3.426153   5.534514   4.699718
    41  H    3.293433   2.156155   2.797162   4.857530   5.397107
    42  H    3.206183   2.151276   2.874407   4.928405   5.273461
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283588   0.000000
    38  S    4.868212   4.929534   0.000000
    39  C    2.738914   2.717992   6.096213   0.000000
    40  H    2.393237   3.773595   6.569066   1.092033   0.000000
    41  H    3.565028   2.692236   6.580723   1.093903   1.772105
    42  H    3.428799   2.851055   6.556511   1.094653   1.768017
                   41         42
    41  H    0.000000
    42  H    1.762582   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.792697   -1.625215    2.908820
      2          6           0       -3.114599   -1.200083    2.834945
      3          6           0       -3.669466   -0.870367    1.604848
      4          6           0       -2.926524   -0.948611    0.426236
      5          6           0       -1.595389   -1.342340    0.537563
      6          6           0       -1.024061   -1.697306    1.752635
      7          1           0       -1.353599   -1.899201    3.861849
      8          1           0       -3.716429   -1.136202    3.735073
      9          1           0       -4.701602   -0.547303    1.530430
     10          1           0        0.008253   -2.020071    1.804298
     11         53           0       -0.312845   -1.412232   -1.185152
     12          6           0       -3.603710   -0.655457   -0.917917
     13          8           0       -3.008187   -1.118276   -1.922716
     14          8           0       -4.671973   -0.021689   -0.887877
     15          6           0        1.758908   -1.007351   -0.838701
     16          6           0        2.244203   -0.219426    0.132291
     17          6           0        3.729683   -0.017633    0.120150
     18          6           0        4.284650    1.266041    0.168394
     19          6           0        4.590906   -1.114549    0.027159
     20          6           0        5.660356    1.446830    0.101888
     21          1           0        3.632313    2.129178    0.248217
     22          6           0        5.969360   -0.933841   -0.032268
     23          1           0        4.173322   -2.115260    0.008751
     24          6           0        6.509250    0.347080    0.002172
     25          1           0        6.071424    2.450525    0.127643
     26          1           0        6.621718   -1.798167   -0.098647
     27          1           0        7.583671    0.489330   -0.041956
     28          6           0        0.250456    2.143001   -0.560410
     29          6           0        0.129552    1.587573    0.713878
     30          6           0       -1.036699    1.800209    1.443266
     31          6           0       -2.070769    2.556831    0.901134
     32          6           0       -1.976297    3.095800   -0.380034
     33          6           0       -0.796454    2.876401   -1.097944
     34          1           0        1.153469    1.984450   -1.140174
     35          1           0       -1.153221    1.358264    2.427271
     36          1           0       -2.976766    2.705428    1.480557
     37          1           0       -0.695373    3.288459   -2.097774
     38         16           0        1.444822    0.668519    1.487722
     39          6           0       -3.109177    3.872953   -0.993509
     40          1           0       -3.909235    4.044338   -0.270273
     41          1           0       -2.767109    4.843535   -1.364433
     42          1           0       -3.534804    3.331182   -1.844152
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2615441           0.1130675           0.1021624
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.3112309577 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.2742746342 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.2689008020 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.58D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999876   -0.015512    0.000698    0.002612 Ang=  -1.80 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38556675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.44D-15 for   3578.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.43D-15 for   3513   1699.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.66D-15 for   3578.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.44D-15 for   3582   3411.
 Error on total polarization charges =  0.06468
 SCF Done:  E(RwB97XD) =  -8316.25175925     A.U. after   15 cycles
            NFock= 15  Conv=0.45D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000054012   -0.000022676    0.000011462
      2        6           0.000030518   -0.000011677   -0.000013315
      3        6           0.000025369    0.000002774   -0.000027840
      4        6          -0.000101834   -0.000230568   -0.000054381
      5        6           0.000093280    0.000169601   -0.000007580
      6        6           0.000022096    0.000109153   -0.000055267
      7        1          -0.000004665    0.000006617    0.000006063
      8        1           0.000003894    0.000001963    0.000001197
      9        1           0.000006720   -0.000002373   -0.000016943
     10        1           0.000062807    0.000016698   -0.000058216
     11       53          -0.000075841   -0.000040698    0.000241621
     12        6           0.000097839    0.000207030    0.000096049
     13        8           0.000070275   -0.000073963   -0.000032293
     14        8          -0.000165399    0.000059970   -0.000036492
     15        6          -0.000022181   -0.000089485   -0.000277055
     16        6           0.000050127   -0.000096643   -0.000022446
     17        6          -0.000041507    0.000043054   -0.000001847
     18        6           0.000061239   -0.000018728    0.000032982
     19        6           0.000010208    0.000015529   -0.000002896
     20        6          -0.000013430    0.000016828    0.000021334
     21        1           0.000004440    0.000010210   -0.000012632
     22        6           0.000025990    0.000007344    0.000006908
     23        1          -0.000018092    0.000011815    0.000013635
     24        6           0.000015899   -0.000016954   -0.000015756
     25        1           0.000008259    0.000001434    0.000000424
     26        1           0.000009207   -0.000007382    0.000000621
     27        1           0.000005742   -0.000003440   -0.000002060
     28        6           0.000004432   -0.000088064    0.000097072
     29        6           0.000128021    0.000119285   -0.000154308
     30        6          -0.000075439    0.000177429    0.000051235
     31        6           0.000004225   -0.000032990    0.000045050
     32        6           0.000111960    0.000044827   -0.000365484
     33        6          -0.000116064    0.000073714    0.000079528
     34        1          -0.000026378   -0.000018668   -0.000009502
     35        1          -0.000027516   -0.000025317    0.000001066
     36        1          -0.000045866   -0.000008333   -0.000008149
     37        1          -0.000000554   -0.000038651   -0.000009153
     38       16          -0.000024364   -0.000145234    0.000224613
     39        6          -0.000102476   -0.000183240    0.000118949
     40        1          -0.000045790    0.000060141    0.000040286
     41        1           0.000061084    0.000024492    0.000059347
     42        1           0.000047775   -0.000024823    0.000034170
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000365484 RMS     0.000082581

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000547068 RMS     0.000095563
 Search for a local minimum.
 Step number  33 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33
 DE= -8.63D-06 DEPred=-5.09D-06 R= 1.70D+00
 TightC=F SS=  1.41D+00  RLast= 4.61D-02 DXNew= 8.4090D-02 1.3845D-01
 Trust test= 1.70D+00 RLast= 4.61D-02 DXMaxT set to 8.41D-02
 ITU=  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0
 ITU=  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00022   0.00420   0.00670   0.00801   0.01245
     Eigenvalues ---    0.01570   0.01704   0.01755   0.01766   0.01792
     Eigenvalues ---    0.01814   0.01834   0.01885   0.02001   0.02100
     Eigenvalues ---    0.02223   0.02307   0.02329   0.02390   0.02418
     Eigenvalues ---    0.02510   0.02549   0.02617   0.02683   0.02719
     Eigenvalues ---    0.02732   0.02824   0.02889   0.02908   0.02935
     Eigenvalues ---    0.02958   0.03297   0.04692   0.05598   0.05892
     Eigenvalues ---    0.06228   0.08646   0.10543   0.10696   0.11140
     Eigenvalues ---    0.11163   0.11178   0.11388   0.11588   0.11823
     Eigenvalues ---    0.12124   0.12204   0.12232   0.12241   0.12463
     Eigenvalues ---    0.12520   0.12671   0.12858   0.13300   0.14108
     Eigenvalues ---    0.14810   0.16986   0.17166   0.18498   0.18722
     Eigenvalues ---    0.18748   0.19108   0.19225   0.19402   0.19495
     Eigenvalues ---    0.19574   0.19678   0.20239   0.20609   0.21352
     Eigenvalues ---    0.22513   0.23837   0.24702   0.25909   0.27590
     Eigenvalues ---    0.28563   0.29224   0.30492   0.31279   0.33008
     Eigenvalues ---    0.33235   0.33393   0.34316   0.34687   0.35723
     Eigenvalues ---    0.35995   0.36036   0.36113   0.36152   0.36212
     Eigenvalues ---    0.36251   0.36254   0.36272   0.36317   0.36440
     Eigenvalues ---    0.36519   0.37113   0.37876   0.39976   0.42051
     Eigenvalues ---    0.42349   0.42563   0.42682   0.42753   0.44412
     Eigenvalues ---    0.47504   0.47665   0.47791   0.47845   0.48030
     Eigenvalues ---    0.48915   0.51625   0.51737   0.51897   0.55127
     Eigenvalues ---    0.57028   0.70192   0.79660   1.42774   4.20984
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    33   32   31   30   29   28   27   26   25   24
 RFO step:  Lambda=-1.27065752D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 RFO-DIIS uses    7 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.19295    0.00000    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.80705    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.01339366 RMS(Int)=  0.00002967
 Iteration  2 RMS(Cart)=  0.00006905 RMS(Int)=  0.00000009
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000009
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62775   0.00001  -0.00007   0.00000  -0.00007   2.62768
    R2        2.62717   0.00004   0.00010   0.00000   0.00010   2.62727
    R3        2.04941   0.00000   0.00000   0.00000   0.00000   2.04941
    R4        2.62511   0.00004   0.00001   0.00000   0.00001   2.62512
    R5        2.04973   0.00000   0.00001   0.00000   0.00001   2.04974
    R6        2.63697  -0.00005  -0.00003   0.00000  -0.00003   2.63694
    R7        2.04860  -0.00001  -0.00001   0.00000  -0.00001   2.04859
    R8        2.63163  -0.00000   0.00023   0.00000   0.00023   2.63186
    R9        2.89768   0.00005   0.00017   0.00000   0.00017   2.89785
   R10        2.62449  -0.00012  -0.00016   0.00000  -0.00016   2.62432
   R11        4.06074  -0.00024  -0.00038   0.00000  -0.00038   4.06035
   R12        2.04625   0.00007   0.00003   0.00000   0.00003   2.04628
   R13        4.04248  -0.00008   0.00141   0.00000   0.00141   4.04388
   R14        2.37420   0.00006   0.00007   0.00000   0.00007   2.37427
   R15        2.34794   0.00016   0.00026   0.00000   0.00026   2.34820
   R16        2.53474   0.00013   0.00018   0.00000   0.00018   2.53492
   R17        2.83303   0.00008  -0.00004   0.00000  -0.00004   2.83299
   R18        3.41442   0.00019   0.00107   0.00000   0.00107   3.41549
   R19        2.64436   0.00005   0.00008   0.00000   0.00008   2.64444
   R20        2.64128   0.00000   0.00002   0.00000   0.00002   2.64130
   R21        2.62507   0.00002  -0.00000   0.00000  -0.00000   2.62507
   R22        2.05009   0.00000  -0.00001   0.00000  -0.00001   2.05008
   R23        2.62959   0.00004   0.00004   0.00000   0.00004   2.62963
   R24        2.04940  -0.00001  -0.00001   0.00000  -0.00001   2.04939
   R25        2.63209   0.00002   0.00003   0.00000   0.00003   2.63212
   R26        2.05020   0.00001   0.00002   0.00000   0.00002   2.05021
   R27        2.62762  -0.00001   0.00002   0.00000   0.00002   2.62764
   R28        2.05019   0.00001   0.00001   0.00000   0.00001   2.05020
   R29        2.04978   0.00001   0.00001   0.00000   0.00001   2.04978
   R30        2.63678  -0.00005   0.00021   0.00000   0.00021   2.63699
   R31        2.62042   0.00015  -0.00026   0.00000  -0.00026   2.62015
   R32        2.04989  -0.00002  -0.00007   0.00000  -0.00007   2.04983
   R33        2.63029   0.00009  -0.00028   0.00000  -0.00028   2.63001
   R34        3.36638   0.00013   0.00063   0.00000   0.00063   3.36701
   R35        2.62916  -0.00012   0.00020   0.00000   0.00020   2.62935
   R36        2.05029   0.00002   0.00003   0.00000   0.00003   2.05033
   R37        2.63263  -0.00007  -0.00033   0.00000  -0.00033   2.63230
   R38        2.05159   0.00003   0.00001   0.00000   0.00001   2.05159
   R39        2.64262  -0.00006   0.00015   0.00000   0.00015   2.64276
   R40        2.84323  -0.00007  -0.00021   0.00000  -0.00021   2.84302
   R41        2.05248  -0.00002   0.00002   0.00000   0.00002   2.05250
   R42        2.06364   0.00005  -0.00001   0.00000  -0.00001   2.06363
   R43        2.06718   0.00003   0.00007   0.00000   0.00007   2.06725
   R44        2.06860  -0.00004   0.00004   0.00000   0.00004   2.06864
    A1        2.09123  -0.00001   0.00000   0.00000   0.00000   2.09123
    A2        2.10461  -0.00000  -0.00005   0.00000  -0.00005   2.10456
    A3        2.08733   0.00001   0.00005   0.00000   0.00005   2.08738
    A4        2.09361   0.00002  -0.00008   0.00000  -0.00008   2.09353
    A5        2.09599  -0.00002   0.00002   0.00000   0.00002   2.09601
    A6        2.09352  -0.00001   0.00006   0.00000   0.00006   2.09359
    A7        2.11993  -0.00003   0.00011   0.00000   0.00011   2.12004
    A8        2.10809   0.00003   0.00001   0.00000   0.00001   2.10810
    A9        2.05515   0.00000  -0.00011   0.00000  -0.00011   2.05504
   A10        2.04569  -0.00003  -0.00003   0.00000  -0.00003   2.04566
   A11        2.08811   0.00018   0.00005   0.00000   0.00005   2.08815
   A12        2.14869  -0.00015   0.00008   0.00000   0.00008   2.14877
   A13        2.13581   0.00011  -0.00012   0.00000  -0.00012   2.13569
   A14        2.11252  -0.00003   0.00002   0.00000   0.00002   2.11254
   A15        2.03482  -0.00008   0.00010   0.00000   0.00010   2.03493
   A16        2.07934  -0.00006   0.00012   0.00000   0.00012   2.07947
   A17        2.09771   0.00009   0.00014   0.00000   0.00014   2.09785
   A18        2.10611  -0.00003  -0.00026   0.00000  -0.00026   2.10585
   A19        2.02867  -0.00001   0.00214   0.00000   0.00214   2.03081
   A20        2.00568  -0.00019  -0.00041   0.00000  -0.00041   2.00527
   A21        2.04432   0.00018   0.00017   0.00000   0.00017   2.04449
   A22        2.23290   0.00001   0.00024   0.00000   0.00024   2.23314
   A23        2.18807  -0.00055  -0.00142   0.00000  -0.00142   2.18666
   A24        2.01718   0.00015  -0.00018   0.00000  -0.00018   2.01700
   A25        2.30725  -0.00016  -0.00098   0.00000  -0.00098   2.30626
   A26        1.95876   0.00001   0.00116   0.00000   0.00116   1.95992
   A27        2.11317   0.00007   0.00002   0.00000   0.00002   2.11319
   A28        2.10069  -0.00002   0.00009   0.00000   0.00009   2.10078
   A29        2.06901  -0.00005  -0.00014   0.00000  -0.00014   2.06887
   A30        2.10656   0.00003   0.00008   0.00000   0.00008   2.10665
   A31        2.08739  -0.00001  -0.00004   0.00000  -0.00004   2.08735
   A32        2.08918  -0.00002  -0.00005   0.00000  -0.00005   2.08913
   A33        2.10750   0.00004   0.00009   0.00000   0.00009   2.10760
   A34        2.08064  -0.00004  -0.00011   0.00000  -0.00011   2.08053
   A35        2.09502   0.00001   0.00002   0.00000   0.00002   2.09503
   A36        2.09931   0.00000   0.00001   0.00000   0.00001   2.09932
   A37        2.08805   0.00001  -0.00000   0.00000  -0.00000   2.08805
   A38        2.09582  -0.00001  -0.00000   0.00000  -0.00000   2.09582
   A39        2.09810   0.00000  -0.00001   0.00000  -0.00001   2.09809
   A40        2.08841   0.00000   0.00005   0.00000   0.00005   2.08846
   A41        2.09665  -0.00000  -0.00004   0.00000  -0.00004   2.09661
   A42        2.08575  -0.00001  -0.00004   0.00000  -0.00004   2.08571
   A43        2.09793   0.00001   0.00002   0.00000   0.00002   2.09795
   A44        2.09948   0.00000   0.00002   0.00000   0.00002   2.09950
   A45        2.09340   0.00000   0.00005   0.00000   0.00005   2.09345
   A46        2.09677   0.00000   0.00010   0.00000   0.00010   2.09687
   A47        2.09280  -0.00001  -0.00017   0.00000  -0.00017   2.09263
   A48        2.08330  -0.00009  -0.00007   0.00000  -0.00007   2.08323
   A49        2.13899   0.00031  -0.00072   0.00000  -0.00072   2.13826
   A50        2.05988  -0.00021   0.00089   0.00000   0.00089   2.06077
   A51        2.09629   0.00009   0.00010   0.00000   0.00010   2.09639
   A52        2.09789  -0.00002  -0.00019   0.00000  -0.00019   2.09770
   A53        2.08874  -0.00007   0.00006   0.00000   0.00006   2.08880
   A54        2.11570  -0.00000  -0.00015   0.00000  -0.00015   2.11555
   A55        2.07913   0.00003   0.00012   0.00000   0.00012   2.07925
   A56        2.08800  -0.00002   0.00001   0.00000   0.00001   2.08801
   A57        2.05854   0.00001   0.00017   0.00000   0.00017   2.05871
   A58        2.12204  -0.00028   0.00013   0.00000   0.00013   2.12217
   A59        2.10248   0.00027  -0.00030   0.00000  -0.00030   2.10218
   A60        2.11876  -0.00001  -0.00011   0.00000  -0.00011   2.11865
   A61        2.07972  -0.00001   0.00015   0.00000   0.00015   2.07987
   A62        2.08470   0.00002  -0.00003   0.00000  -0.00003   2.08467
   A63        1.82794   0.00007  -0.00277   0.00000  -0.00277   1.82517
   A64        1.94192   0.00010   0.00037   0.00000   0.00037   1.94229
   A65        1.94025  -0.00010  -0.00028   0.00000  -0.00028   1.93996
   A66        1.93262  -0.00005  -0.00042   0.00000  -0.00042   1.93220
   A67        1.89064  -0.00002   0.00023   0.00000   0.00023   1.89087
   A68        1.88332   0.00001   0.00000   0.00000   0.00000   1.88332
   A69        1.87257   0.00007   0.00011   0.00000   0.00011   1.87269
    D1        0.01872  -0.00001  -0.00032   0.00000  -0.00032   0.01840
    D2       -3.13486   0.00001   0.00009   0.00000   0.00009  -3.13478
    D3       -3.12573  -0.00001  -0.00033   0.00000  -0.00033  -3.12606
    D4        0.00388   0.00000   0.00007   0.00000   0.00007   0.00395
    D5       -0.00121  -0.00000   0.00010   0.00000   0.00010  -0.00110
    D6        3.13316   0.00001  -0.00001   0.00000  -0.00001   3.13315
    D7       -3.13998   0.00000   0.00011   0.00000   0.00011  -3.13986
    D8       -0.00561   0.00001   0.00000   0.00000   0.00000  -0.00561
    D9       -0.00539   0.00000   0.00039   0.00000   0.00039  -0.00500
   D10        3.13042   0.00002   0.00087   0.00000   0.00087   3.13129
   D11       -3.13501  -0.00001  -0.00002   0.00000  -0.00002  -3.13503
   D12        0.00079   0.00000   0.00047   0.00000   0.00047   0.00126
   D13       -0.02468   0.00001  -0.00023   0.00000  -0.00023  -0.02490
   D14        3.07819   0.00004   0.00255   0.00000   0.00255   3.08074
   D15        3.12253  -0.00000  -0.00069   0.00000  -0.00069   3.12184
   D16       -0.05778   0.00003   0.00208   0.00000   0.00208  -0.05570
   D17        0.04307  -0.00002   0.00000   0.00000   0.00000   0.04307
   D18       -3.08927  -0.00004  -0.00089   0.00000  -0.00089  -3.09016
   D19       -3.05834  -0.00006  -0.00288   0.00000  -0.00288  -3.06122
   D20        0.09250  -0.00008  -0.00377   0.00000  -0.00377   0.08874
   D21       -2.79050   0.00003  -0.00010   0.00000  -0.00010  -2.79060
   D22        0.32787  -0.00005  -0.00033   0.00000  -0.00033   0.32754
   D23        0.30997   0.00007   0.00284   0.00000   0.00284   0.31282
   D24       -2.85484  -0.00001   0.00261   0.00000   0.00261  -2.85222
   D25       -0.03070   0.00001   0.00006   0.00000   0.00006  -0.03065
   D26        3.11815   0.00000   0.00016   0.00000   0.00016   3.11832
   D27        3.10202   0.00003   0.00091   0.00000   0.00091   3.10293
   D28       -0.03230   0.00002   0.00102   0.00000   0.00102  -0.03129
   D29        2.59665   0.00007   0.00437   0.00000   0.00437   2.60102
   D30       -0.53620   0.00005   0.00353   0.00000   0.00353  -0.53268
   D31       -0.50720   0.00041  -0.00426   0.00000  -0.00426  -0.51147
   D32       -3.07487   0.00037   0.00320   0.00000   0.00320  -3.07167
   D33        0.06814   0.00035  -0.00036   0.00000  -0.00036   0.06778
   D34        2.24863  -0.00001  -0.00156   0.00000  -0.00156   2.24708
   D35       -0.86568  -0.00002  -0.00009   0.00000  -0.00009  -0.86577
   D36       -0.89410   0.00000   0.00129   0.00000   0.00129  -0.89280
   D37        2.27477  -0.00001   0.00276   0.00000   0.00276   2.27753
   D38       -0.89291   0.00035  -0.00297   0.00000  -0.00297  -0.89588
   D39        2.25007   0.00034  -0.00643   0.00000  -0.00643   2.24363
   D40       -3.09558  -0.00001   0.00169   0.00000   0.00169  -3.09389
   D41        0.03487  -0.00002   0.00120   0.00000   0.00120   0.03607
   D42        0.01922   0.00001   0.00026   0.00000   0.00026   0.01947
   D43       -3.13352  -0.00000  -0.00024   0.00000  -0.00024  -3.13376
   D44        3.10180   0.00001  -0.00152   0.00000  -0.00152   3.10028
   D45       -0.04745   0.00000  -0.00138   0.00000  -0.00138  -0.04883
   D46       -0.01319  -0.00000  -0.00009   0.00000  -0.00009  -0.01329
   D47        3.12074  -0.00001   0.00005   0.00000   0.00005   3.12078
   D48       -0.01361  -0.00001  -0.00011   0.00000  -0.00011  -0.01372
   D49        3.12758  -0.00001  -0.00028   0.00000  -0.00028   3.12730
   D50        3.13913   0.00001   0.00038   0.00000   0.00038   3.13952
   D51       -0.00286   0.00000   0.00021   0.00000   0.00021  -0.00265
   D52        0.00153  -0.00000  -0.00022   0.00000  -0.00022   0.00131
   D53        3.13566  -0.00000   0.00013   0.00000   0.00013   3.13579
   D54       -3.13234   0.00000  -0.00036   0.00000  -0.00036  -3.13270
   D55        0.00180   0.00000  -0.00001   0.00000  -0.00001   0.00179
   D56        0.00159  -0.00000  -0.00020   0.00000  -0.00020   0.00138
   D57       -3.13334   0.00000  -0.00018   0.00000  -0.00018  -3.13351
   D58       -3.13960   0.00000  -0.00003   0.00000  -0.00003  -3.13964
   D59        0.00866   0.00000  -0.00000   0.00000  -0.00000   0.00865
   D60        0.00441   0.00001   0.00037   0.00000   0.00037   0.00478
   D61        3.13933   0.00000   0.00034   0.00000   0.00034   3.13967
   D62       -3.12969   0.00001   0.00002   0.00000   0.00002  -3.12967
   D63        0.00523   0.00000  -0.00001   0.00000  -0.00001   0.00522
   D64       -0.02191  -0.00002  -0.00065   0.00000  -0.00065  -0.02256
   D65       -3.11406  -0.00010  -0.00307   0.00000  -0.00307  -3.11713
   D66       -3.14059   0.00003   0.00001   0.00000   0.00001  -3.14058
   D67        0.05044  -0.00005  -0.00241   0.00000  -0.00241   0.04804
   D68        0.01883  -0.00000  -0.00014   0.00000  -0.00014   0.01868
   D69       -3.12319   0.00003   0.00054   0.00000   0.00054  -3.12265
   D70        3.13756  -0.00005  -0.00080   0.00000  -0.00080   3.13676
   D71       -0.00446  -0.00002  -0.00012   0.00000  -0.00012  -0.00457
   D72        0.00319   0.00002   0.00066   0.00000   0.00066   0.00386
   D73        3.12024  -0.00003  -0.00088   0.00000  -0.00088   3.11936
   D74        3.09758   0.00011   0.00293   0.00000   0.00293   3.10051
   D75       -0.06856   0.00006   0.00139   0.00000   0.00139  -0.06717
   D76       -0.61743   0.00015  -0.00753   0.00000  -0.00753  -0.62495
   D77        2.57298   0.00007  -0.00989   0.00000  -0.00989   2.56309
   D78        0.01929  -0.00001   0.00011   0.00000   0.00011   0.01941
   D79        3.13245  -0.00003  -0.00092   0.00000  -0.00092   3.13154
   D80       -3.09788   0.00005   0.00165   0.00000   0.00165  -3.09623
   D81        0.01528   0.00002   0.00062   0.00000   0.00062   0.01590
   D82       -0.02228  -0.00001  -0.00089   0.00000  -0.00089  -0.02317
   D83        3.10227   0.00002  -0.00118   0.00000  -0.00118   3.10108
   D84       -3.13530   0.00001   0.00015   0.00000   0.00015  -3.13515
   D85       -0.01075   0.00004  -0.00015   0.00000  -0.00015  -0.01090
   D86        0.00321   0.00002   0.00090   0.00000   0.00090   0.00411
   D87       -3.13796  -0.00002   0.00022   0.00000   0.00022  -3.13774
   D88       -3.12154  -0.00001   0.00119   0.00000   0.00119  -3.12035
   D89        0.02048  -0.00004   0.00051   0.00000   0.00051   0.02099
   D90        0.12210   0.00002   0.00340   0.00000   0.00340   0.12550
   D91        2.23098  -0.00002   0.00375   0.00000   0.00375   2.23473
   D92       -1.97236  -0.00003   0.00343   0.00000   0.00343  -1.96892
   D93       -3.03696   0.00004   0.00310   0.00000   0.00310  -3.03386
   D94       -0.92808   0.00001   0.00345   0.00000   0.00345  -0.92463
   D95        1.15177  -0.00000   0.00313   0.00000   0.00313   1.15490
         Item               Value     Threshold  Converged?
 Maximum Force            0.000547     0.000450     NO 
 RMS     Force            0.000096     0.000300     YES
 Maximum Displacement     0.045139     0.001800     NO 
 RMS     Displacement     0.013424     0.001200     NO 
 Predicted change in Energy=-4.668610D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.341417   -3.024784    2.175515
      2          6           0       -2.696079   -2.749381    2.325699
      3          6           0       -3.378805   -2.062744    1.329623
      4          6           0       -2.734331   -1.630602    0.169849
      5          6           0       -1.369881   -1.889530    0.065425
      6          6           0       -0.669979   -2.592103    1.037592
      7          1           0       -0.801658   -3.572661    2.940129
      8          1           0       -3.222855   -3.079334    3.214607
      9          1           0       -4.437029   -1.849175    1.428366
     10          1           0        0.386671   -2.796384    0.917944
     11         53           0       -0.236774   -1.196604   -1.623540
     12          6           0       -3.544603   -0.947228   -0.938304
     13          8           0       -2.999654   -0.950083   -2.070378
     14          8           0       -4.655306   -0.485800   -0.626034
     15          6           0        1.818502   -0.724644   -1.259676
     16          6           0        2.318665   -0.287869   -0.094138
     17          6           0        3.775474    0.065679   -0.107202
     18          6           0        4.223479    1.300432    0.375424
     19          6           0        4.713891   -0.824579   -0.636757
     20          6           0        5.568065    1.642772    0.307906
     21          1           0        3.510862    2.001518    0.796809
     22          6           0        6.061895   -0.484650   -0.697705
     23          1           0        4.381305   -1.792305   -0.995948
     24          6           0        6.493816    0.750955   -0.228474
     25          1           0        5.894482    2.610082    0.675097
     26          1           0        6.775822   -1.191457   -1.107323
     27          1           0        7.544516    1.016572   -0.273711
     28          6           0        0.100704    1.950278    0.217385
     29          6           0        0.123136    0.961763    1.202056
     30          6           0       -0.998802    0.771060    2.003200
     31          6           0       -2.131255    1.557808    1.817308
     32          6           0       -2.179238    2.529882    0.820769
     33          6           0       -1.041927    2.712421    0.027687
     34          1           0        0.967738    2.109151   -0.414781
     35          1           0       -1.003570   -0.007326    2.759036
     36          1           0       -3.000873    1.389095    2.444962
     37          1           0       -1.051604    3.466330   -0.754118
     38         16           0        1.565493   -0.031949    1.528800
     39          6           0       -3.417095    3.349951    0.578681
     40          1           0       -4.171748    3.164569    1.345920
     41          1           0       -3.187250    4.419459    0.573270
     42          1           0       -3.858427    3.106970   -0.393175
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390508   0.000000
     3  C    2.406658   1.389155   0.000000
     4  C    2.811876   2.429159   1.395410   0.000000
     5  C    2.396266   2.758076   2.379911   1.392721   0.000000
     6  C    1.390292   2.406042   2.775471   2.437008   1.388732
     7  H    1.084501   2.155028   3.393415   3.896314   3.379309
     8  H    2.149999   1.084675   2.147310   3.407056   3.842719
     9  H    3.394570   2.155570   1.084067   2.128572   3.356581
    10  H    2.149404   3.389297   3.858305   3.414579   2.152823
    11  I    4.358359   4.904669   4.398150   3.105220   2.148646
    12  C    4.343517   3.823802   2.532856   1.533475   2.573873
    13  O    5.008167   4.759739   3.597468   2.356294   2.846116
    14  O    5.027621   4.204175   2.817943   2.373636   3.639037
    15  C    5.203486   6.110312   5.958773   4.857221   3.643987
    16  C    5.102766   6.087882   6.135017   5.235016   4.024443
    17  C    6.398776   7.464889   7.601207   6.732881   5.507024
    18  C    7.274331   8.251354   8.367566   7.552771   6.446521
    19  C    7.029689   8.209060   8.419705   7.535005   6.216065
    20  C    8.544881   9.573849   9.737620   8.925460   7.789162
    21  H    7.121036   7.964588   8.016834   7.251746   6.284650
    22  C    8.337668   9.537929   9.784030   8.912881   7.601799
    23  H    6.657832   7.876465   8.105598   7.212316   5.849111
    24  C    9.023649  10.160232  10.383314   9.538825   8.300377
    25  H    9.293073  10.258951  10.404689   9.627830   8.566748
    26  H    8.945819  10.194590  10.479231   9.605573   8.259244
    27  H   10.064346  11.216467  11.461753  10.623510   9.382266
    28  C    5.537620   5.861210   5.426638   4.567536   4.114588
    29  C    4.357189   4.794073   4.628985   3.993861   3.413341
    30  C    3.815169   3.921512   3.761457   3.484425   3.312312
    31  C    4.663937   4.373712   3.860390   3.639200   3.941182
    32  C    5.778547   5.513851   4.773898   4.247524   4.555964
    33  C    6.133383   6.152102   5.473412   4.663293   4.613776
    34  H    6.196703   6.673764   6.272168   5.294607   4.656663
    35  H    3.091875   3.251343   3.451043   3.512043   3.306420
    36  H    4.723212   4.151398   3.647191   3.790219   4.367117
    37  H    7.127503   7.129139   6.350472   5.446467   5.427539
    38  S    4.222017   5.116686   5.348820   4.784446   3.769415
    39  C    6.891703   6.385435   5.464673   5.043731   5.648600
    40  H    6.856172   6.173522   5.287138   5.142274   5.918956
    41  H    7.835244   7.396250   6.528990   6.080388   6.585140
    42  H    7.108581   6.560501   5.470285   4.901549   5.600731
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144407   0.000000
     8  H    3.390275   2.486142   0.000000
     9  H    3.859444   4.297878   2.485592   0.000000
    10  H    1.082846   2.470620   4.287586   4.942249   0.000000
    11  I    3.035902   5.176081   5.989074   5.232792   3.067103
    12  C    3.856584   5.427604   4.679324   2.685342   4.724400
    13  O    4.217000   6.067477   5.702157   3.887881   4.879149
    14  O    4.804892   6.090717   4.850655   2.475276   5.757100
    15  C    3.867477   5.710937   7.139962   6.900856   3.329305
    16  C    3.939834   5.452801   7.031963   7.098950   3.324087
    17  C    5.304376   6.593472   8.360749   8.571455   4.552616
    18  C    6.287784   7.454981   9.093470   9.275404   5.639089
    19  C    5.908777   7.125121   9.105430   9.436836   5.002994
    20  C    7.574946   8.643073  10.393627  10.656033   6.850190
    21  H    6.216009   7.366351   8.775178   8.854133   5.726701
    22  C    7.264347   8.359307  10.404093  10.798589   6.337397
    23  H    5.503675   6.747257   8.786835   9.145685   4.541834
    24  C    8.006180   9.053046  10.997255  11.357340   7.155075
    25  H    8.383691   9.391218  11.042844  11.277966   7.721712
    26  H    7.874161   8.914606  11.055165  11.514788   6.891933
    27  H    9.067523  10.052285  12.036655  12.436518   8.197159
    28  C    4.679735   6.223379   6.732487   6.040971   4.806595
    29  C    3.645002   4.943394   5.619296   5.361688   3.778073
    30  C    3.514454   4.447990   4.608628   4.360902   3.977936
    31  C    4.468225   5.417588   4.964587   4.132239   5.109578
    32  C    5.344119   6.605335   6.187318   4.964165   5.912905
    33  C    5.412599   6.931256   6.961131   5.856345   5.760242
    34  H    5.185874   6.831484   7.593017   6.948168   5.116451
    35  H    3.123415   3.575637   3.817067   4.117248   3.619562
    36  H    4.823245   5.449840   4.539658   3.685432   5.596916
    37  H    6.329333   7.953447   7.956810   6.669252   6.639729
    38  S    3.434095   4.486858   5.920876   6.272373   3.066735
    39  C    6.562412   7.767851   6.951370   5.365924   7.236102
    40  H    6.745126   7.699953   6.586253   5.021434   7.516336
    41  H    7.464197   8.669893   7.950461   6.448946   8.059783
    42  H    6.685262   8.066736   7.189604   5.311889   7.388470
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387250   0.000000
    13  O    2.809616   1.256410   0.000000
    14  O    4.585159   1.242615   2.245634   0.000000
    15  C    2.139931   5.377334   4.891083   6.509128   0.000000
    16  C    3.113702   5.960308   5.712142   6.997025   1.341423
    17  C    4.471104   7.436412   7.126583   8.464713   2.404692
    18  C    5.488616   8.192738   7.951127   9.111881   3.543783
    19  C    5.061742   8.264907   7.846643   9.375327   2.963325
    20  C    6.744531   9.555201   9.262016  10.484292   4.703318
    21  H    5.489158   7.841257   7.701918   8.654337   3.811191
    22  C    6.406035   9.620638   9.176739  10.717441   4.287166
    23  H    4.698445   7.971041   7.506150   9.138060   2.788801
    24  C    7.144231  10.205760   9.818967  11.224551   5.009923
    25  H    7.574094  10.215373   9.965845  11.071381   5.610469
    26  H    7.031572  10.324697   9.825765  11.462996   4.981580
    27  H    8.201747  11.281256  10.875443  12.297029   6.065574
    28  C    3.661388   4.797855   4.822672   5.409756   3.505389
    29  C    3.573804   4.655931   4.910783   5.317035   3.431962
    30  C    4.195907   4.252771   4.853842   4.675745   4.562970
    31  C    4.797423   3.983234   4.707200   4.064122   5.502545
    32  C    4.861534   4.129026   4.598039   4.161549   5.558968
    33  C    4.319178   4.537572   4.652796   4.869547   4.653255
    34  H    3.720210   5.475103   5.276373   6.196534   3.077019
    35  H    4.605358   4.583731   5.310026   5.002280   4.962729
    36  H    5.556869   4.147354   5.085278   3.960227   6.435730
    37  H    4.812774   5.072323   5.003213   5.349991   5.104641
    38  S    3.813376   5.747818   5.885373   6.599063   2.884344
    39  C    5.969538   4.558865   5.067748   4.206839   6.884284
    40  H    6.581910   4.745299   5.474966   4.177036   7.602513
    41  H    6.713527   5.586939   5.987992   5.258810   7.408039
    42  H    5.757683   4.102704   4.473274   3.687444   6.903595
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499153   0.000000
    18  C    2.524184   1.399375   0.000000
    19  C    2.513882   1.397718   2.404305   0.000000
    20  C    3.801002   2.423411   1.389125   2.776657   0.000000
    21  H    2.730644   2.152842   1.084856   3.389574   2.144717
    22  C    3.796682   2.424723   2.778110   1.391539   2.404381
    23  H    2.707595   2.146859   3.386825   1.084493   3.861112
    24  C    4.304543   2.806010   2.412684   2.411873   1.392859
    25  H    4.666510   3.402378   2.144117   3.861561   1.084927
    26  H    4.659320   3.403340   3.862965   2.146530   3.390340
    27  H    5.389187   3.890707   3.395767   3.396185   2.153314
    28  C    3.166339   4.142584   4.176668   5.450770   5.476751
    29  C    2.839374   3.982046   4.196526   5.258068   5.559724
    30  C    4.065187   5.267359   5.495645   6.492326   6.837957
    31  C    5.182850   6.389024   6.521343   7.652073   7.846339
    32  C    5.385899   6.510915   6.534881   7.803334   7.814775
    33  C    4.506679   5.498253   5.462521   6.788320   6.701840
    34  H    2.770112   3.486224   3.446491   4.763371   4.680042
    35  H    4.388228   5.573142   5.891849   6.699901   7.205363
    36  H    6.128353   7.360967   7.515458   8.597379   8.835047
    37  H    5.088054   5.940000   5.813216   7.187948   6.947897
    38  S    1.807399   2.751373   3.189108   3.902603   4.507312
    39  C    6.825347   7.936619   7.913294   9.220462   9.149911
    40  H    7.491232   8.652919   8.654289   9.939763   9.912482
    41  H    7.274577   8.240022   8.042785   9.559923   9.188904
    42  H    7.054844   8.222388   8.316943   9.434037   9.565257
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862949   0.000000
    23  H    4.285410   2.150184   0.000000
    24  C    3.393100   1.390487   3.394096   0.000000
    25  H    2.463089   3.389688   4.946019   2.152207   0.000000
    26  H    4.947805   1.084921   2.471261   2.150550   4.290161
    27  H    4.287947   2.152116   4.291540   1.084698   2.482362
    28  C    3.459413   6.504004   5.814005   6.519897   5.849164
    29  C    3.566792   6.400786   5.527035   6.532719   6.025204
    30  C    4.827679   7.663233   6.671678   7.817935   7.256944
    31  C    5.750807   8.810484   7.845450   8.901016   8.174618
    32  C    5.714629   8.905585   8.063652   8.915568   8.075433
    33  C    4.671704   7.823794   7.124032   7.791045   6.967308
    34  H    2.819045   5.723486   5.216469   5.693588   5.070658
    35  H    5.316567   7.880209   6.803156   8.106232   7.666600
    36  H    6.744936   9.773487   8.744010   9.884513   9.151534
    37  H    5.036581   8.137278   7.564933   8.036350   7.143104
    38  S    2.907794   5.037847   4.171571   5.290494   5.142887
    39  C    7.061334  10.304591   9.472977  10.277764   9.341422
    40  H    7.789525  11.055345  10.159215  11.048009  10.103784
    41  H    7.124684  10.545727   9.916223  10.383822   9.260782
    42  H    7.546159  10.554870   9.605176  10.618233   9.823815
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482175   0.000000
    28  C    7.495502   7.518199   0.000000
    29  C    7.363954   7.566886   1.395436   0.000000
    30  C    8.600675   8.844935   2.405952   1.391742   0.000000
    31  C    9.769746   9.913921   2.774063   2.411655   1.391394
    32  C    9.887315   9.901484   2.428610   2.811637   2.425908
    33  C    8.811680   8.757496   1.386525   2.408592   2.770089
    34  H    6.716209   6.668405   1.084723   2.154998   3.391814
    35  H    8.767544   9.127743   3.392879   2.152391   1.084986
    36  H   10.717357  10.896567   3.859638   3.389227   2.141356
    37  H    9.115280   8.951278   2.137765   3.388139   3.856173
    38  S    5.953246   6.332232   2.791889   1.781746   2.728642
    39  C   11.285502  11.239579   3.803226   4.315701   3.811571
    40  H   12.035059  12.021145   4.582787   4.828983   4.028460
    41  H   11.557231  11.290164   4.127245   4.828011   4.488298
    42  H   11.492334  11.593582   4.169584   4.795781   4.401880
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.392954   0.000000
    33  C    2.392177   1.398491   0.000000
    34  H    3.858751   3.406913   2.144403   0.000000
    35  H    2.146664   3.402426   3.854706   4.294024   0.000000
    36  H    1.085656   2.148135   3.381106   4.944339   2.457204
    37  H    3.379398   2.151455   1.086135   2.456588   4.940732
    38  S    4.034415   4.592091   4.072290   2.952817   2.848538
    39  C    2.529695   1.504463   2.520211   4.664045   4.674437
    40  H    2.639603   2.156086   3.426070   5.534283   4.700550
    41  H    3.294207   2.155886   2.795363   4.855687   5.398375
    42  H    3.204569   2.150898   2.874973   4.928284   5.271193
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283534   0.000000
    38  S    4.869334   4.929388   0.000000
    39  C    2.738832   2.717617   6.096405   0.000000
    40  H    2.393982   3.773130   6.570168   1.092027   0.000000
    41  H    3.566661   2.689126   6.581537   1.093940   1.772278
    42  H    3.426589   2.852661   6.554823   1.094677   1.768032
                   41         42
    41  H    0.000000
    42  H    1.762702   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.801849   -1.677313    2.886243
      2          6           0       -3.123795   -1.251337    2.819054
      3          6           0       -3.677415   -0.898601    1.594785
      4          6           0       -2.933396   -0.954670    0.415608
      5          6           0       -1.602163   -1.350171    0.520826
      6          6           0       -1.032071   -1.727588    1.729599
      7          1           0       -1.363592   -1.968843    3.834443
      8          1           0       -3.726491   -1.204361    3.719648
      9          1           0       -4.709346   -0.573775    1.525445
     10          1           0        0.000340   -2.050890    1.776065
     11         53           0       -0.318516   -1.389202   -1.201790
     12          6           0       -3.608509   -0.633041   -0.923168
     13          8           0       -3.012415   -1.076928   -1.936185
     14          8           0       -4.675773    0.002033   -0.881692
     15          6           0        1.755868   -0.998830   -0.849876
     16          6           0        2.243315   -0.228212    0.133974
     17          6           0        3.729019   -0.028145    0.123260
     18          6           0        4.285738    1.253940    0.190888
     19          6           0        4.588793   -1.124351    0.010401
     20          6           0        5.661468    1.434238    0.123609
     21          1           0        3.634649    2.116457    0.286059
     22          6           0        5.967330   -0.944310   -0.049618
     23          1           0        4.169936   -2.124128   -0.023202
     24          6           0        6.508830    0.335289    0.003831
     25          1           0        6.073763    2.436944    0.164326
     26          1           0        6.618515   -1.808181   -0.131708
     27          1           0        7.583290    0.477029   -0.041052
     28          6           0        0.271959    2.160327   -0.525073
     29          6           0        0.137485    1.578674    0.736212
     30          6           0       -1.036470    1.776286    1.457131
     31          6           0       -2.065218    2.543374    0.919330
     32          6           0       -1.957334    3.107746   -0.349593
     33          6           0       -0.769408    2.903999   -1.058885
     34          1           0        1.181094    2.013801   -1.098334
     35          1           0       -1.163673    1.313406    2.430145
     36          1           0       -2.977777    2.679366    1.491512
     37          1           0       -0.657963    3.336229   -2.049061
     38         16           0        1.444269    0.640788    1.502570
     39          6           0       -3.084313    3.895436   -0.960227
     40          1           0       -3.891403    4.054592   -0.242037
     41          1           0       -2.738430    4.872065   -1.311317
     42          1           0       -3.501556    3.368108   -1.824028
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2615074           0.1130334           0.1021754
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.0808987805 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.0439645296 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.0385918766 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.60D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999973   -0.007165    0.000311    0.001261 Ang=  -0.83 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38170467.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.02D-14 for    134.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.38D-15 for   2280    894.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.04D-14 for    131.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.44D-15 for   2770    855.
 Error on total polarization charges =  0.06470
 SCF Done:  E(RwB97XD) =  -8316.25176385     A.U. after   15 cycles
            NFock= 15  Conv=0.21D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000021187   -0.000012562    0.000003881
      2        6           0.000020394   -0.000015277   -0.000014049
      3        6           0.000019986    0.000006993   -0.000013542
      4        6          -0.000059400   -0.000093452   -0.000017781
      5        6           0.000021085    0.000108034   -0.000020047
      6        6           0.000041303    0.000076842    0.000002072
      7        1          -0.000004686    0.000002138   -0.000002345
      8        1          -0.000000453    0.000001468   -0.000004772
      9        1           0.000001616   -0.000005814   -0.000019249
     10        1           0.000048479    0.000011663   -0.000021182
     11       53          -0.000046563   -0.000028974   -0.000003231
     12        6           0.000015048    0.000088812    0.000081716
     13        8          -0.000020700   -0.000000910    0.000005200
     14        8          -0.000005554    0.000059781   -0.000057460
     15        6          -0.000025299   -0.000029486   -0.000074810
     16        6           0.000064347   -0.000059101    0.000035984
     17        6          -0.000000959    0.000005718   -0.000028590
     18        6           0.000024377   -0.000017385    0.000023936
     19        6           0.000000700   -0.000001459    0.000011232
     20        6          -0.000009010    0.000003231    0.000019722
     21        1           0.000002226    0.000010744   -0.000001921
     22        6           0.000019330    0.000012839    0.000004059
     23        1          -0.000012706    0.000006415    0.000004973
     24        6           0.000003943   -0.000019851   -0.000004187
     25        1           0.000004620   -0.000004996    0.000003708
     26        1           0.000003225   -0.000006502    0.000003711
     27        1           0.000002944   -0.000005062    0.000001160
     28        6           0.000044766   -0.000159248    0.000061539
     29        6           0.000104466    0.000120479   -0.000097519
     30        6          -0.000127747    0.000135678    0.000058051
     31        6           0.000014448   -0.000069187    0.000070597
     32        6           0.000148986    0.000101226   -0.000339441
     33        6          -0.000124468    0.000059482    0.000058844
     34        1          -0.000005858   -0.000019913   -0.000012889
     35        1          -0.000004782    0.000006648    0.000018317
     36        1          -0.000025844   -0.000009314   -0.000002359
     37        1           0.000009492   -0.000035964    0.000007662
     38       16          -0.000028754   -0.000097789    0.000054527
     39        6          -0.000102144   -0.000167318    0.000068845
     40        1          -0.000029488    0.000055324    0.000046314
     41        1           0.000018477    0.000003801    0.000050638
     42        1           0.000021344   -0.000017753    0.000038685
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000339441 RMS     0.000059037

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000544605 RMS     0.000106604
 Search for a local minimum.
 Step number  34 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34
 DE= -4.60D-06 DEPred=-4.67D-06 R= 9.86D-01
 TightC=F SS=  1.41D+00  RLast= 2.16D-02 DXNew= 1.4142D-01 6.4892D-02
 Trust test= 9.86D-01 RLast= 2.16D-02 DXMaxT set to 8.41D-02
 ITU=  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0
 ITU=  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00027   0.00499   0.00676   0.00837   0.01405
     Eigenvalues ---    0.01672   0.01736   0.01755   0.01771   0.01788
     Eigenvalues ---    0.01822   0.01859   0.01912   0.02082   0.02111
     Eigenvalues ---    0.02229   0.02308   0.02369   0.02385   0.02415
     Eigenvalues ---    0.02498   0.02550   0.02614   0.02664   0.02712
     Eigenvalues ---    0.02800   0.02838   0.02881   0.02899   0.02930
     Eigenvalues ---    0.02957   0.03244   0.05010   0.05634   0.05960
     Eigenvalues ---    0.06181   0.08565   0.10540   0.10696   0.11115
     Eigenvalues ---    0.11161   0.11187   0.11378   0.11588   0.11815
     Eigenvalues ---    0.12117   0.12207   0.12233   0.12243   0.12462
     Eigenvalues ---    0.12517   0.12730   0.12827   0.13337   0.14253
     Eigenvalues ---    0.14963   0.16809   0.17162   0.17860   0.18732
     Eigenvalues ---    0.18791   0.19087   0.19209   0.19382   0.19489
     Eigenvalues ---    0.19551   0.19649   0.20166   0.20604   0.21378
     Eigenvalues ---    0.22657   0.24159   0.25144   0.25960   0.27353
     Eigenvalues ---    0.28478   0.29125   0.31221   0.31724   0.32925
     Eigenvalues ---    0.33077   0.33309   0.34258   0.34668   0.34846
     Eigenvalues ---    0.35913   0.36033   0.36109   0.36138   0.36156
     Eigenvalues ---    0.36251   0.36256   0.36274   0.36323   0.36352
     Eigenvalues ---    0.36472   0.36599   0.37404   0.40018   0.41602
     Eigenvalues ---    0.42284   0.42539   0.42642   0.42828   0.44600
     Eigenvalues ---    0.47458   0.47663   0.47773   0.47802   0.48027
     Eigenvalues ---    0.48914   0.51593   0.51676   0.51840   0.55490
     Eigenvalues ---    0.57883   0.71559   0.79439   1.38305   3.79209
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    34   33   32   31   30   29   28   27   26   25
 RFO step:  Lambda=-1.98336376D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 RFO-DIIS uses    5 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:   -2.00000    0.56926    0.07809    0.31577    2.03687
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.02545841 RMS(Int)=  0.00010417
 Iteration  2 RMS(Cart)=  0.00021818 RMS(Int)=  0.00000054
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000054
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62768  -0.00000   0.00000   0.00001   0.00002   2.62770
    R2        2.62727   0.00000  -0.00010   0.00001  -0.00009   2.62718
    R3        2.04941  -0.00000  -0.00000   0.00000  -0.00000   2.04941
    R4        2.62512   0.00003  -0.00001   0.00002   0.00001   2.62513
    R5        2.04974  -0.00000  -0.00001  -0.00000  -0.00001   2.04973
    R6        2.63694  -0.00003  -0.00005  -0.00004  -0.00009   2.63685
    R7        2.04859  -0.00001  -0.00003   0.00001  -0.00002   2.04857
    R8        2.63186   0.00002  -0.00012  -0.00007  -0.00019   2.63167
    R9        2.89785   0.00004  -0.00019  -0.00012  -0.00031   2.89753
   R10        2.62432  -0.00002   0.00012  -0.00006   0.00006   2.62438
   R11        4.06035  -0.00014  -0.00052  -0.00059  -0.00110   4.05925
   R12        2.04628   0.00005   0.00005   0.00002   0.00007   2.04635
   R13        4.04388  -0.00007  -0.00183  -0.00019  -0.00202   4.04186
   R14        2.37427  -0.00002   0.00005   0.00005   0.00010   2.37437
   R15        2.34820   0.00001  -0.00027  -0.00007  -0.00035   2.34786
   R16        2.53492   0.00005   0.00010   0.00005   0.00015   2.53507
   R17        2.83299   0.00004   0.00019   0.00006   0.00025   2.83324
   R18        3.41549   0.00008  -0.00036  -0.00023  -0.00059   3.41490
   R19        2.64444   0.00002  -0.00002  -0.00001  -0.00003   2.64441
   R20        2.64130  -0.00001  -0.00004  -0.00003  -0.00007   2.64124
   R21        2.62507  -0.00000  -0.00000  -0.00001  -0.00001   2.62506
   R22        2.05008   0.00001   0.00002   0.00001   0.00004   2.05012
   R23        2.62963   0.00002   0.00002   0.00001   0.00003   2.62966
   R24        2.04939  -0.00001  -0.00000   0.00000   0.00000   2.04939
   R25        2.63212   0.00001   0.00003   0.00002   0.00005   2.63217
   R26        2.05021   0.00000  -0.00001  -0.00001  -0.00002   2.05019
   R27        2.62764  -0.00001  -0.00006  -0.00003  -0.00009   2.62755
   R28        2.05020   0.00000  -0.00000   0.00000  -0.00000   2.05020
   R29        2.04978   0.00000   0.00000   0.00000   0.00001   2.04979
   R30        2.63699  -0.00008  -0.00064  -0.00011  -0.00075   2.63624
   R31        2.62015   0.00018   0.00079   0.00017   0.00096   2.62111
   R32        2.04983  -0.00000   0.00003   0.00002   0.00005   2.04988
   R33        2.63001   0.00009   0.00079   0.00018   0.00097   2.63098
   R34        3.36701   0.00006  -0.00031  -0.00020  -0.00051   3.36651
   R35        2.62935  -0.00016  -0.00061  -0.00012  -0.00073   2.62862
   R36        2.05033   0.00001  -0.00003   0.00000  -0.00003   2.05030
   R37        2.63230  -0.00003   0.00069   0.00011   0.00079   2.63310
   R38        2.05159   0.00002   0.00005   0.00001   0.00006   2.05165
   R39        2.64276  -0.00002  -0.00060  -0.00014  -0.00074   2.64202
   R40        2.84302  -0.00002   0.00020  -0.00008   0.00012   2.84314
   R41        2.05250  -0.00003  -0.00007  -0.00001  -0.00008   2.05242
   R42        2.06363   0.00004   0.00015  -0.00001   0.00014   2.06377
   R43        2.06725   0.00000  -0.00011   0.00007  -0.00004   2.06721
   R44        2.06864  -0.00003  -0.00011  -0.00004  -0.00015   2.06849
    A1        2.09123  -0.00001  -0.00004   0.00001  -0.00003   2.09120
    A2        2.10456   0.00000   0.00007  -0.00003   0.00004   2.10460
    A3        2.08738   0.00001  -0.00003   0.00002  -0.00001   2.08737
    A4        2.09353   0.00002   0.00005   0.00010   0.00015   2.09368
    A5        2.09601  -0.00001   0.00001  -0.00007  -0.00007   2.09594
    A6        2.09359  -0.00001  -0.00005  -0.00003  -0.00009   2.09350
    A7        2.12004   0.00000  -0.00002  -0.00011  -0.00013   2.11991
    A8        2.10810   0.00001   0.00004  -0.00005  -0.00000   2.10809
    A9        2.05504  -0.00001  -0.00002   0.00016   0.00014   2.05517
   A10        2.04566  -0.00004   0.00002  -0.00004  -0.00002   2.04564
   A11        2.08815   0.00007   0.00002   0.00016   0.00019   2.08834
   A12        2.14877  -0.00002  -0.00010  -0.00014  -0.00024   2.14853
   A13        2.13569   0.00007  -0.00000   0.00023   0.00023   2.13592
   A14        2.11254   0.00006   0.00049  -0.00016   0.00033   2.11287
   A15        2.03493  -0.00013  -0.00048  -0.00007  -0.00055   2.03438
   A16        2.07947  -0.00003   0.00001  -0.00019  -0.00019   2.07928
   A17        2.09785   0.00004  -0.00003   0.00019   0.00017   2.09801
   A18        2.10585  -0.00001   0.00002   0.00000   0.00003   2.10587
   A19        2.03081  -0.00039  -0.00329  -0.00182  -0.00511   2.02570
   A20        2.00527  -0.00004   0.00020  -0.00002   0.00019   2.00546
   A21        2.04449   0.00010   0.00005   0.00013   0.00018   2.04467
   A22        2.23314  -0.00006  -0.00026  -0.00012  -0.00038   2.23276
   A23        2.18666  -0.00051   0.00095  -0.00013   0.00082   2.18747
   A24        2.01700   0.00016   0.00027   0.00020   0.00047   2.01747
   A25        2.30626  -0.00015   0.00161   0.00074   0.00235   2.30861
   A26        1.95992  -0.00001  -0.00188  -0.00094  -0.00282   1.95710
   A27        2.11319   0.00001   0.00018   0.00008   0.00025   2.11344
   A28        2.10078   0.00001  -0.00019  -0.00010  -0.00030   2.10049
   A29        2.06887  -0.00002   0.00005   0.00005   0.00011   2.06897
   A30        2.10665   0.00001  -0.00005  -0.00004  -0.00008   2.10656
   A31        2.08735   0.00000   0.00007   0.00001   0.00009   2.08744
   A32        2.08913  -0.00001  -0.00003   0.00002  -0.00001   2.08912
   A33        2.10760   0.00001  -0.00001  -0.00002  -0.00003   2.10757
   A34        2.08053  -0.00002  -0.00006   0.00000  -0.00005   2.08048
   A35        2.09503   0.00001   0.00007   0.00002   0.00008   2.09512
   A36        2.09932  -0.00000  -0.00000  -0.00001  -0.00001   2.09931
   A37        2.08805   0.00000   0.00002   0.00002   0.00004   2.08809
   A38        2.09582  -0.00000  -0.00002  -0.00001  -0.00003   2.09579
   A39        2.09809   0.00000  -0.00003  -0.00001  -0.00004   2.09806
   A40        2.08846   0.00000  -0.00003  -0.00001  -0.00004   2.08842
   A41        2.09661  -0.00000   0.00005   0.00002   0.00007   2.09669
   A42        2.08571  -0.00000   0.00003   0.00002   0.00006   2.08576
   A43        2.09795   0.00000  -0.00001  -0.00001  -0.00002   2.09794
   A44        2.09950   0.00000  -0.00002  -0.00002  -0.00004   2.09946
   A45        2.09345  -0.00003   0.00009   0.00005   0.00014   2.09358
   A46        2.09687   0.00001   0.00000  -0.00010  -0.00009   2.09678
   A47        2.09263   0.00002  -0.00008   0.00004  -0.00003   2.09259
   A48        2.08323  -0.00004  -0.00030  -0.00003  -0.00033   2.08290
   A49        2.13826   0.00029   0.00204   0.00045   0.00249   2.14075
   A50        2.06077  -0.00024  -0.00184  -0.00042  -0.00226   2.05851
   A51        2.09639   0.00008   0.00019  -0.00005   0.00014   2.09654
   A52        2.09770  -0.00003   0.00006   0.00017   0.00023   2.09792
   A53        2.08880  -0.00005  -0.00021  -0.00013  -0.00034   2.08847
   A54        2.11555  -0.00000   0.00014   0.00008   0.00022   2.11577
   A55        2.07925   0.00001  -0.00000   0.00001   0.00001   2.07926
   A56        2.08801  -0.00001  -0.00009  -0.00009  -0.00019   2.08782
   A57        2.05871   0.00001  -0.00031  -0.00003  -0.00033   2.05837
   A58        2.12217  -0.00033  -0.00109  -0.00030  -0.00139   2.12078
   A59        2.10218   0.00032   0.00141   0.00034   0.00175   2.10393
   A60        2.11865  -0.00001   0.00022  -0.00002   0.00020   2.11885
   A61        2.07987  -0.00001  -0.00041  -0.00005  -0.00046   2.07940
   A62        2.08467   0.00002   0.00019   0.00007   0.00026   2.08493
   A63        1.82517   0.00014   0.00409   0.00197   0.00605   1.83123
   A64        1.94229   0.00005  -0.00031   0.00021  -0.00010   1.94219
   A65        1.93996  -0.00004   0.00031  -0.00047  -0.00015   1.93981
   A66        1.93220  -0.00002   0.00016   0.00029   0.00045   1.93265
   A67        1.89087  -0.00004  -0.00051  -0.00018  -0.00070   1.89018
   A68        1.88332   0.00000  -0.00024   0.00036   0.00012   1.88344
   A69        1.87269   0.00004   0.00059  -0.00020   0.00039   1.87307
    D1        0.01840  -0.00002  -0.00015  -0.00004  -0.00019   0.01821
    D2       -3.13478   0.00000  -0.00023  -0.00010  -0.00033  -3.13511
    D3       -3.12606  -0.00002  -0.00005  -0.00003  -0.00008  -3.12614
    D4        0.00395   0.00000  -0.00013  -0.00009  -0.00023   0.00373
    D5       -0.00110  -0.00001   0.00017   0.00008   0.00025  -0.00085
    D6        3.13315   0.00000   0.00068   0.00028   0.00096   3.13411
    D7       -3.13986  -0.00001   0.00008   0.00007   0.00015  -3.13972
    D8       -0.00561   0.00000   0.00059   0.00027   0.00085  -0.00475
    D9       -0.00500   0.00002  -0.00001  -0.00011  -0.00012  -0.00512
   D10        3.13129   0.00002  -0.00052  -0.00007  -0.00058   3.13070
   D11       -3.13503  -0.00000   0.00007  -0.00004   0.00003  -3.13500
   D12        0.00126   0.00000  -0.00044  -0.00000  -0.00044   0.00082
   D13       -0.02490   0.00001   0.00014   0.00020   0.00034  -0.02457
   D14        3.08074   0.00006  -0.00141  -0.00054  -0.00196   3.07878
   D15        3.12184   0.00001   0.00063   0.00017   0.00079   3.12263
   D16       -0.05570   0.00005  -0.00092  -0.00058  -0.00150  -0.05720
   D17        0.04307  -0.00004  -0.00011  -0.00015  -0.00027   0.04280
   D18       -3.09016  -0.00001  -0.00194  -0.00046  -0.00241  -3.09257
   D19       -3.06122  -0.00009   0.00149   0.00061   0.00211  -3.05911
   D20        0.08874  -0.00006  -0.00034   0.00030  -0.00004   0.08870
   D21       -2.79060  -0.00001  -0.00021   0.00057   0.00036  -2.79024
   D22        0.32754   0.00001  -0.00068   0.00062  -0.00006   0.32749
   D23        0.31282   0.00004  -0.00185  -0.00022  -0.00207   0.31074
   D24       -2.85222   0.00006  -0.00232  -0.00017  -0.00249  -2.85471
   D25       -0.03065   0.00004  -0.00004   0.00002  -0.00002  -0.03067
   D26        3.11832   0.00003  -0.00055  -0.00018  -0.00073   3.11759
   D27        3.10293   0.00001   0.00172   0.00032   0.00203   3.10497
   D28       -0.03129  -0.00000   0.00120   0.00012   0.00132  -0.02996
   D29        2.60102  -0.00009  -0.00044   0.00056   0.00012   2.60114
   D30       -0.53268  -0.00006  -0.00217   0.00027  -0.00190  -0.53458
   D31       -0.51147   0.00039   0.00340   0.00062   0.00403  -0.50744
   D32       -3.07167   0.00045  -0.00360  -0.00191  -0.00551  -3.07718
   D33        0.06778   0.00043   0.00068   0.00017   0.00085   0.06864
   D34        2.24708   0.00000   0.00046  -0.00017   0.00029   2.24736
   D35       -0.86577  -0.00002  -0.00118  -0.00115  -0.00233  -0.86810
   D36       -0.89280   0.00002  -0.00296  -0.00184  -0.00480  -0.89760
   D37        2.27753  -0.00000  -0.00460  -0.00282  -0.00742   2.27011
   D38       -0.89588   0.00054   0.00394   0.00280   0.00674  -0.88914
   D39        2.24363   0.00053   0.00811   0.00483   0.01294   2.25657
   D40       -3.09389  -0.00002  -0.00163  -0.00106  -0.00270  -3.09659
   D41        0.03607  -0.00002  -0.00163  -0.00099  -0.00262   0.03344
   D42        0.01947   0.00000  -0.00003  -0.00010  -0.00013   0.01934
   D43       -3.13376   0.00000  -0.00003  -0.00003  -0.00006  -3.13381
   D44        3.10028   0.00002   0.00157   0.00105   0.00262   3.10290
   D45       -0.04883   0.00002   0.00150   0.00087   0.00237  -0.04646
   D46       -0.01329  -0.00000  -0.00004   0.00010   0.00006  -0.01322
   D47        3.12078  -0.00001  -0.00010  -0.00009  -0.00019   3.12060
   D48       -0.01372  -0.00000  -0.00003  -0.00001  -0.00004  -0.01377
   D49        3.12730  -0.00000   0.00004   0.00006   0.00010   3.12740
   D50        3.13952  -0.00000  -0.00003  -0.00009  -0.00012   3.13940
   D51       -0.00265  -0.00000   0.00004  -0.00001   0.00002  -0.00262
   D52        0.00131   0.00000   0.00016   0.00002   0.00017   0.00148
   D53        3.13579  -0.00000  -0.00014  -0.00016  -0.00031   3.13549
   D54       -3.13270   0.00001   0.00022   0.00021   0.00043  -3.13227
   D55        0.00179   0.00000  -0.00008   0.00003  -0.00005   0.00174
   D56        0.00138  -0.00000   0.00015   0.00013   0.00028   0.00167
   D57       -3.13351   0.00000   0.00006   0.00010   0.00017  -3.13334
   D58       -3.13964  -0.00000   0.00008   0.00006   0.00014  -3.13950
   D59        0.00865   0.00000  -0.00001   0.00003   0.00003   0.00868
   D60        0.00478   0.00000  -0.00021  -0.00014  -0.00035   0.00443
   D61        3.13967  -0.00000  -0.00012  -0.00011  -0.00023   3.13944
   D62       -3.12967   0.00001   0.00009   0.00005   0.00014  -3.12954
   D63        0.00522   0.00000   0.00017   0.00008   0.00025   0.00547
   D64       -0.02256  -0.00002   0.00100  -0.00021   0.00079  -0.02176
   D65       -3.11713  -0.00013   0.00342  -0.00006   0.00336  -3.11377
   D66       -3.14058   0.00004   0.00022   0.00008   0.00030  -3.14028
   D67        0.04804  -0.00007   0.00264   0.00023   0.00287   0.05090
   D68        0.01868   0.00000  -0.00018   0.00012  -0.00006   0.01862
   D69       -3.12265   0.00004  -0.00083   0.00035  -0.00049  -3.12314
   D70        3.13676  -0.00006   0.00060  -0.00017   0.00043   3.13719
   D71       -0.00457  -0.00002  -0.00006   0.00006   0.00000  -0.00457
   D72        0.00386   0.00002  -0.00049   0.00018  -0.00032   0.00354
   D73        3.11936  -0.00002   0.00126   0.00009   0.00135   3.12071
   D74        3.10051   0.00014  -0.00270   0.00006  -0.00264   3.09787
   D75       -0.06717   0.00010  -0.00094  -0.00003  -0.00097  -0.06814
   D76       -0.62495   0.00029   0.00969   0.00379   0.01348  -0.61147
   D77        2.56309   0.00018   0.01204   0.00393   0.01596   2.57905
   D78        0.01941   0.00001  -0.00084  -0.00006  -0.00090   0.01851
   D79        3.13154  -0.00002   0.00096  -0.00011   0.00085   3.13238
   D80       -3.09623   0.00004  -0.00259   0.00003  -0.00256  -3.09879
   D81        0.01590   0.00001  -0.00079  -0.00003  -0.00082   0.01508
   D82       -0.02317  -0.00003   0.00162  -0.00003   0.00160  -0.02157
   D83        3.10108  -0.00002   0.00247   0.00113   0.00361   3.10469
   D84       -3.13515   0.00000  -0.00018   0.00002  -0.00016  -3.13531
   D85       -0.01090   0.00002   0.00067   0.00118   0.00185  -0.00905
   D86        0.00411   0.00002  -0.00111  -0.00000  -0.00112   0.00300
   D87       -3.13774  -0.00001  -0.00046  -0.00023  -0.00069  -3.13842
   D88       -3.12035   0.00002  -0.00193  -0.00115  -0.00308  -3.12342
   D89        0.02099  -0.00002  -0.00128  -0.00137  -0.00265   0.01834
   D90        0.12550   0.00003  -0.00292   0.00049  -0.00242   0.12307
   D91        2.23473  -0.00001  -0.00357   0.00009  -0.00349   2.23125
   D92       -1.96892   0.00000  -0.00252  -0.00029  -0.00281  -1.97173
   D93       -3.03386   0.00004  -0.00206   0.00168  -0.00038  -3.03424
   D94       -0.92463  -0.00000  -0.00272   0.00127  -0.00144  -0.92607
   D95        1.15490   0.00001  -0.00166   0.00090  -0.00076   1.15414
         Item               Value     Threshold  Converged?
 Maximum Force            0.000545     0.000450     NO 
 RMS     Force            0.000107     0.000300     YES
 Maximum Displacement     0.089588     0.001800     NO 
 RMS     Displacement     0.025406     0.001200     NO 
 Predicted change in Energy=-9.855241D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.331452   -2.997694    2.169088
      2          6           0       -2.686350   -2.722345    2.317309
      3          6           0       -3.369407   -2.041805    1.317279
      4          6           0       -2.724879   -1.615676    0.155370
      5          6           0       -1.360384   -1.874519    0.052715
      6          6           0       -0.660064   -2.571192    1.028863
      7          1           0       -0.791510   -3.540818    2.936955
      8          1           0       -3.213143   -3.047770    3.207868
      9          1           0       -4.427912   -1.828936    1.414407
     10          1           0        0.396595   -2.776130    0.910091
     11         53           0       -0.227760   -1.194521   -1.641077
     12          6           0       -3.535390   -0.941482   -0.957991
     13          8           0       -2.989512   -0.950700   -2.089642
     14          8           0       -4.647393   -0.480647   -0.650234
     15          6           0        1.825026   -0.721845   -1.270448
     16          6           0        2.321572   -0.281945   -0.104447
     17          6           0        3.780280    0.064438   -0.111199
     18          6           0        4.232077    1.299004    0.368315
     19          6           0        4.717140   -0.834299   -0.628966
     20          6           0        5.579217    1.632745    0.309279
     21          1           0        3.520601    2.006670    0.780583
     22          6           0        6.067640   -0.502910   -0.681459
     23          1           0        4.381297   -1.801926   -0.985380
     24          6           0        6.503535    0.732380   -0.215228
     25          1           0        5.908828    2.599934    0.673898
     26          1           0        6.780298   -1.216335   -1.081702
     27          1           0        7.556186    0.991266   -0.253681
     28          6           0        0.074432    1.937422    0.198964
     29          6           0        0.116918    0.961927    1.195327
     30          6           0       -0.991714    0.777303    2.017046
     31          6           0       -2.129718    1.557302    1.839720
     32          6           0       -2.197412    2.517684    0.832458
     33          6           0       -1.074288    2.693582    0.018620
     34          1           0        0.930406    2.091376   -0.449334
     35          1           0       -0.981082    0.009609    2.783659
     36          1           0       -2.988184    1.393870    2.483955
     37          1           0       -1.099012    3.437534   -0.772279
     38         16           0        1.567364   -0.021167    1.516887
     39          6           0       -3.441721    3.332253    0.604924
     40          1           0       -4.181965    3.152086    1.387393
     41          1           0       -3.214966    4.402252    0.586435
     42          1           0       -3.899840    3.079584   -0.356548
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390517   0.000000
     3  C    2.406774   1.389158   0.000000
     4  C    2.811881   2.429029   1.395362   0.000000
     5  C    2.396120   2.757786   2.379765   1.392618   0.000000
     6  C    1.390243   2.405987   2.775603   2.437101   1.388764
     7  H    1.084501   2.155059   3.393515   3.896320   3.379203
     8  H    2.149961   1.084669   2.147256   3.406911   3.842424
     9  H    3.394643   2.155562   1.084057   2.128608   3.356488
    10  H    2.149491   3.389352   3.858472   3.414653   2.152898
    11  I    4.357399   4.903849   4.397694   3.104867   2.148061
    12  C    4.343267   3.823602   2.532808   1.533309   2.573468
    13  O    5.007607   4.759396   3.597492   2.356332   2.845557
    14  O    5.027879   4.204427   2.818080   2.373468   3.638880
    15  C    5.193578   6.101354   5.951534   4.851137   3.636792
    16  C    5.088108   6.074516   6.124186   5.226186   4.014697
    17  C    6.380139   7.448565   7.589126   6.723908   5.496621
    18  C    7.256532   8.236168   8.357278   7.545857   6.437893
    19  C    7.006772   8.188830   8.404653   7.523921   6.203470
    20  C    8.523919   9.556076   9.726060   8.918180   7.779767
    21  H    7.107322   7.953072   8.009394   7.246951   6.278330
    22  C    8.312408   9.515821   9.768367   8.902074   7.589193
    23  H    6.634457   7.855352   8.089078   7.199565   5.835221
    24  C    8.999191  10.139175  10.369169   9.529656   8.289085
    25  H    9.273116  10.242291  10.394485   9.621909   8.558506
    26  H    8.918597  10.170486  10.461980   9.593655   8.245654
    27  H   10.038512  11.194215  11.447096  10.614320   9.370796
    28  C    5.496660   5.815731   5.380047   4.523555   4.075657
    29  C    4.327192   4.763509   4.603449   3.975093   3.396087
    30  C    3.793302   3.899934   3.753727   3.492284   3.320643
    31  C    4.636131   4.342040   3.842310   3.641297   3.944953
    32  C    5.740720   5.468249   4.732606   4.221532   4.538729
    33  C    6.089439   6.100408   5.420145   4.616585   4.577178
    34  H    6.153924   6.626247   6.220330   5.241089   4.607395
    35  H    3.089390   3.254073   3.473134   3.548279   3.339440
    36  H    4.704226   4.130630   3.648332   3.814317   4.386688
    37  H    7.079395   7.071726   6.288411   5.388777   5.382085
    38  S    4.205736   5.102070   5.338027   4.776980   3.761704
    39  C    6.853326   6.337271   5.421548   5.019757   5.634480
    40  H    6.823216   6.132744   5.257535   5.135420   5.916878
    41  H    7.798180   7.350866   6.487207   6.053219   6.566748
    42  H    7.064613   6.502649   5.414026   4.867038   5.582066
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144357   0.000000
     8  H    3.390192   2.486121   0.000000
     9  H    3.859568   4.297920   2.485503   0.000000
    10  H    1.082883   2.470733   4.287631   4.942406   0.000000
    11  I    3.034913   5.175066   5.988265   5.232565   3.065903
    12  C    3.856299   5.427341   4.679175   2.685599   4.723999
    13  O    4.216325   6.066845   5.701871   3.888271   4.878146
    14  O    4.805054   6.091011   4.850994   2.475640   5.757228
    15  C    3.857796   5.700448   7.130806   6.894442   3.318923
    16  C    3.926220   5.437064   7.018140   7.089120   3.309951
    17  C    5.288000   6.571939   8.343261   8.560768   4.534444
    18  C    6.272782   7.433587   9.076828   9.266808   5.622380
    19  C    5.888933   7.098329   9.083510   9.423198   4.980614
    20  C    7.557746   8.617227  10.373747  10.646462   6.830719
    21  H    6.204549   7.349753   8.762555   8.848302   5.714136
    22  C    7.243273   8.328850  10.379601  10.784600   6.313581
    23  H    5.483089   6.720594   8.764187   9.130271   4.518819
    24  C    7.986145   9.022980  10.973648  11.345157   7.132370
    25  H    8.367609   9.366151  11.023970  11.269934   7.703412
    26  H    7.851696   8.881729  11.028302  11.499122   6.866722
    27  H    9.046701  10.020179  12.011435  12.423955   8.173578
    28  C    4.642825   6.185270   6.686837   5.994485   4.777767
    29  C    3.621373   4.912558   5.587244   5.337826   3.759341
    30  C    3.506981   4.419557   4.580828   4.354665   3.972358
    31  C    4.456662   5.383824   4.924665   4.114510   5.101480
    32  C    5.319650   6.565890   6.135842   4.920050   5.895707
    33  C    5.376804   6.889441   6.907179   5.800705   5.733757
    34  H    5.143365   6.793641   7.546850   6.895937   5.081889
    35  H    3.137339   3.558788   3.809148   4.139533   3.628856
    36  H    4.822775   5.420492   4.505865   3.688256   5.596667
    37  H    6.288210   7.908880   7.897486   6.602944   6.608845
    38  S    3.420853   4.468649   5.905336   6.262736   3.054296
    39  C    6.539725   7.726648   6.894364   5.316550   7.220674
    40  H    6.729654   7.661025   6.533832   4.987163   7.505650
    41  H    7.439905   8.630785   7.897767   6.401911   8.042219
    42  H    6.659338   8.021135   7.121873   5.244874   7.372456
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.386894   0.000000
    13  O    2.808546   1.256464   0.000000
    14  O    4.585253   1.242431   2.245310   0.000000
    15  C    2.138860   5.374005   4.889093   6.506539   0.000000
    16  C    3.113378   5.955462   5.709277   6.993128   1.341502
    17  C    4.471006   7.432897   7.125646   8.462468   2.405227
    18  C    5.490489   8.192216   7.953243   9.113155   3.544470
    19  C    5.060254   8.259782   7.844719   9.371233   2.964535
    20  C    6.746725   9.555557   9.265642  10.486689   4.704634
    21  H    5.492019   7.842273   7.704920   8.657373   3.811364
    22  C    6.405564   9.617016   9.176900  10.715102   4.288894
    23  H    4.694921   7.963356   7.501520   9.131010   2.789688
    24  C    7.145371  10.204583   9.821615  11.225144   5.011657
    25  H    7.577249  10.217530   9.971188  11.075970   5.611784
    26  H    7.030381  10.320090   9.825258  11.459474   4.983459
    27  H    8.203191  11.280719  10.879050  12.298420   6.067517
    28  C    3.645015   4.759984   4.792360   5.372507   3.506487
    29  C    3.579701   4.647483   4.909080   5.309028   3.439878
    30  C    4.225349   4.274968   4.882835   4.696894   4.581384
    31  C    4.827621   4.005874   4.740170   4.085559   5.523373
    32  C    4.876307   4.118461   4.603887   4.146175   5.576447
    33  C    4.311444   4.497164   4.625327   4.825990   4.661852
    34  H    3.682216   5.422204   5.225954   6.145528   3.064112
    35  H    4.647119   4.629148   5.357709   5.047158   4.984481
    36  H    5.597821   4.195271   5.139534   4.011226   6.460556
    37  H    4.792685   5.014600   4.956414   5.287537   5.108680
    38  S    3.817325   5.745441   5.885253   6.597783   2.885580
    39  C    5.988802   4.551515   5.080243   4.191333   6.905893
    40  H    6.610625   4.761953   5.508592   4.191098   7.625969
    41  H    6.723769   5.571662   5.988849   5.236783   7.423335
    42  H    5.779460   4.082099   4.480569   3.649703   6.932544
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499285   0.000000
    18  C    2.524467   1.399360   0.000000
    19  C    2.513755   1.397683   2.404337   0.000000
    20  C    3.801244   2.423337   1.389120   2.776650   0.000000
    21  H    2.731063   2.152899   1.084876   3.389637   2.144725
    22  C    3.796682   2.424684   2.778166   1.391554   2.404401
    23  H    2.707185   2.146795   3.386816   1.084493   3.861104
    24  C    4.304642   2.805902   2.412697   2.411819   1.392885
    25  H    4.666845   3.402327   2.144129   3.861544   1.084916
    26  H    4.659223   3.403287   3.863019   2.146519   3.390381
    27  H    5.389297   3.890601   3.395774   3.396131   2.153329
    28  C    3.172899   4.163842   4.209783   5.470159   5.514314
    29  C    2.845545   3.991581   4.210950   5.264647   5.574207
    30  C    4.074383   5.273474   5.502588   6.495356   6.842907
    31  C    5.193900   6.400219   6.534844   7.661177   7.859747
    32  C    5.397863   6.530062   6.560407   7.821929   7.844284
    33  C    4.516722   5.522327   5.497695   6.812192   6.743811
    34  H    2.772533   3.513488   3.492483   4.788653   4.732576
    35  H    4.397009   5.572592   5.888418   6.695367   7.196850
    36  H    6.140170   7.369825   7.524434   8.603897   8.842320
    37  H    5.097148   5.968442   5.856175   7.217806   7.001841
    38  S    1.807086   2.748634   3.187909   3.897045   4.504298
    39  C    6.839677   7.959193   7.942120   9.243898   9.184392
    40  H    7.504276   8.670450   8.675745   9.957462   9.937374
    41  H    7.285072   8.260557   8.070699   9.582117   9.224133
    42  H    7.075973   8.254426   8.356074   9.468106   9.611929
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863026   0.000000
    23  H    4.285420   2.150248   0.000000
    24  C    3.393133   1.390438   3.394074   0.000000
    25  H    2.463122   3.389668   4.946001   2.152202   0.000000
    26  H    4.947878   1.084921   2.471316   2.150551   4.290163
    27  H    4.287971   2.152052   4.291530   1.084700   2.482338
    28  C    3.495591   6.530613   5.825331   6.554162   5.891066
    29  C    3.584488   6.409302   5.529854   6.544557   6.041620
    30  C    4.837475   7.665204   6.673546   7.820730   7.262472
    31  C    5.766264   8.820289   7.852319   8.912708   8.189288
    32  C    5.741036   8.928998   8.077312   8.943793   8.108207
    33  C    4.708019   7.855878   7.140100   7.830990   7.014419
    34  H    2.868620   5.759806   5.230085   5.741205   5.128836
    35  H    5.316551   7.871099   6.800178   8.095383   7.657136
    36  H    6.755833   9.778833   8.749780   9.890191   9.159023
    37  H    5.079329   8.179013   7.584929   8.088689   7.204361
    38  S    2.910223   5.031629   4.165413   5.285247   5.140925
    39  C    7.089567  10.333983   9.491495  10.312134   9.379436
    40  H    7.810872  11.076712  10.173581  11.072637  10.131044
    41  H    7.151529  10.575204   9.933058  10.419207   9.300517
    42  H    7.583347  10.596720   9.633369  10.665812   9.874302
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482161   0.000000
    28  C    7.520302   7.554915   0.000000
    29  C    7.370910   7.579129   1.395040   0.000000
    30  C    8.601221   8.846953   2.405819   1.392255   0.000000
    31  C    9.778352   9.925697   2.773959   2.411864   1.391006
    32  C    9.909904   9.931884   2.428846   2.812148   2.426084
    33  C    8.842664   8.800973   1.387033   2.408784   2.769955
    34  H    6.749969   6.719336   1.084751   2.154606   3.391808
    35  H    8.756883   9.114496   3.392820   2.152978   1.084972
    36  H   10.721489  10.901398   3.859566   3.389513   2.141040
    37  H    9.156297   9.009197   2.137901   3.388007   3.855993
    38  S    5.946073   6.326604   2.793177   1.781479   2.727011
    39  C   11.314771  11.277029   3.804430   4.316357   3.811088
    40  H   12.056150  12.047675   4.583087   4.828466   4.026632
    41  H   11.586911  11.329534   4.128639   4.827840   4.486619
    42  H   11.534562  11.645265   4.172285   4.798659   4.403594
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393374   0.000000
    33  C    2.391959   1.398098   0.000000
    34  H    3.858674   3.407048   2.144862   0.000000
    35  H    2.146099   3.402512   3.854587   4.294158   0.000000
    36  H    1.085685   2.148423   3.380846   4.944295   2.456514
    37  H    3.379374   2.151230   1.086093   2.456619   4.940575
    38  S    4.032890   4.592139   4.073450   2.955432   2.846092
    39  C    2.529135   1.504526   2.521188   4.665483   4.673499
    40  H    2.638116   2.156124   3.426576   5.534891   4.697912
    41  H    3.292753   2.155815   2.797225   4.857682   5.395678
    42  H    3.205349   2.151215   2.876367   4.931170   5.273025
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283526   0.000000
    38  S    4.867295   4.930766   0.000000
    39  C    2.737477   2.719570   6.096559   0.000000
    40  H    2.391419   3.774952   6.568187   1.092098   0.000000
    41  H    3.564038   2.693334   6.580505   1.093918   1.771873
    42  H    3.426544   2.854049   6.558561   1.094597   1.768101
                   41         42
    41  H    0.000000
    42  H    1.762873   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.776073   -1.594194    2.922105
      2          6           0       -3.100392   -1.176976    2.846971
      3          6           0       -3.659975   -0.863007    1.614879
      4          6           0       -2.919534   -0.949764    0.435364
      5          6           0       -1.586144   -1.335600    0.547564
      6          6           0       -1.009950   -1.674710    1.764803
      7          1           0       -1.333188   -1.855544    3.876930
      8          1           0       -3.700358   -1.106781    3.747870
      9          1           0       -4.693929   -0.546047    1.539677
     10          1           0        0.024036   -1.992194    1.816884
     11         53           0       -0.308842   -1.422961   -1.177266
     12          6           0       -3.600955   -0.673502   -0.910140
     13          8           0       -3.005380   -1.144186   -1.911364
     14          8           0       -4.672285   -0.044825   -0.884597
     15          6           0        1.761907   -1.011149   -0.835022
     16          6           0        2.245146   -0.211822    0.127882
     17          6           0        3.730667   -0.009446    0.116655
     18          6           0        4.285280    1.274888    0.149809
     19          6           0        4.592398   -1.107273    0.041075
     20          6           0        5.661159    1.455063    0.085416
     21          1           0        3.632567    2.138933    0.215743
     22          6           0        5.971056   -0.927120   -0.016114
     23          1           0        4.174918   -2.108170    0.034621
     24          6           0        6.510584    0.354230    0.003134
     25          1           0        6.072009    2.459084    0.099123
     26          1           0        6.623765   -1.792139   -0.068698
     27          1           0        7.585126    0.496103   -0.039369
     28          6           0        0.229858    2.132990   -0.584689
     29          6           0        0.122512    1.595479    0.698157
     30          6           0       -1.037455    1.816683    1.435665
     31          6           0       -2.078054    2.563302    0.892884
     32          6           0       -1.996803    3.084790   -0.396666
     33          6           0       -0.823728    2.857277   -1.122485
     34          1           0        1.127322    1.967630   -1.171118
     35          1           0       -1.143749    1.389004    2.427107
     36          1           0       -2.978787    2.718583    1.478785
     37          1           0       -0.732746    3.255110   -2.128989
     38         16           0        1.445380    0.689472    1.474582
     39          6           0       -3.136989    3.853258   -1.007430
     40          1           0       -3.928657    4.034833   -0.277381
     41          1           0       -2.799217    4.818806   -1.395095
     42          1           0       -3.572330    3.299881   -1.845520
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2617328           0.1130617           0.1021634
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.7546233599 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.7176535334 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.7122817547 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.09D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.55D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999931    0.011383   -0.000869   -0.002593 Ang=   1.34 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38578188.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2560.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.77D-15 for   1700     58.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.44D-15 for   2014.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.73D-15 for   2433    795.
 Error on total polarization charges =  0.06468
 SCF Done:  E(RwB97XD) =  -8316.25175910     A.U. after   15 cycles
            NFock= 15  Conv=0.43D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000009893   -0.000010324   -0.000003772
      2        6           0.000006787    0.000017274    0.000003585
      3        6           0.000004543    0.000022797    0.000000289
      4        6          -0.000034655   -0.000132004   -0.000028790
      5        6          -0.000040585    0.000067056    0.000007144
      6        6           0.000017854   -0.000003088   -0.000028416
      7        1          -0.000001886    0.000001081   -0.000001500
      8        1           0.000000878   -0.000000173   -0.000000811
      9        1          -0.000002870   -0.000000971   -0.000007157
     10        1           0.000003923    0.000000257   -0.000034197
     11       53          -0.000004224    0.000054066    0.000197230
     12        6           0.000072912    0.000076505   -0.000021512
     13        8           0.000067979   -0.000039451   -0.000004019
     14        8          -0.000066394    0.000028723    0.000016664
     15        6           0.000007612   -0.000038228   -0.000170260
     16        6          -0.000067873   -0.000042649   -0.000061440
     17        6          -0.000043670    0.000059282    0.000022720
     18        6           0.000036563   -0.000009448   -0.000002523
     19        6           0.000005977    0.000015281   -0.000006264
     20        6          -0.000000049    0.000004741    0.000005556
     21        1           0.000004217   -0.000009198    0.000005057
     22        6           0.000003174   -0.000004939   -0.000000438
     23        1          -0.000005443    0.000000174    0.000008424
     24        6           0.000009436   -0.000001760   -0.000000044
     25        1           0.000004999    0.000001932    0.000000098
     26        1           0.000002164   -0.000002288   -0.000005209
     27        1           0.000002682   -0.000003302    0.000003568
     28        6          -0.000031433   -0.000030779   -0.000030795
     29        6           0.000015163   -0.000039046   -0.000079701
     30        6           0.000045244    0.000062730    0.000020594
     31        6           0.000009947    0.000032650    0.000016502
     32        6          -0.000030666   -0.000013926   -0.000052918
     33        6           0.000013189    0.000020502    0.000011551
     34        1          -0.000009746   -0.000004703   -0.000001693
     35        1          -0.000022835   -0.000052086   -0.000025968
     36        1          -0.000012975   -0.000002361   -0.000000114
     37        1          -0.000002689   -0.000006970   -0.000010076
     38       16           0.000049639    0.000014740    0.000210827
     39        6          -0.000052424   -0.000071146    0.000037798
     40        1           0.000002060    0.000014823    0.000002054
     41        1           0.000036443    0.000021540    0.000008010
     42        1           0.000016925    0.000002686   -0.000000053
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000210827 RMS     0.000042709

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000340923 RMS     0.000057786
 Search for a local minimum.
 Step number  35 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35
 DE=  4.75D-06 DEPred=-9.86D-06 R=-4.82D-01
 Trust test=-4.82D-01 RLast= 3.26D-02 DXMaxT set to 5.00D-02
 ITU= -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1
 ITU=  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00027   0.00444   0.00668   0.00950   0.01326
     Eigenvalues ---    0.01684   0.01725   0.01755   0.01769   0.01807
     Eigenvalues ---    0.01820   0.01849   0.01955   0.02089   0.02101
     Eigenvalues ---    0.02225   0.02310   0.02338   0.02394   0.02416
     Eigenvalues ---    0.02501   0.02549   0.02618   0.02692   0.02742
     Eigenvalues ---    0.02765   0.02826   0.02875   0.02910   0.02950
     Eigenvalues ---    0.02957   0.03471   0.04786   0.05664   0.06013
     Eigenvalues ---    0.06413   0.08665   0.10546   0.10696   0.11133
     Eigenvalues ---    0.11170   0.11201   0.11379   0.11585   0.11791
     Eigenvalues ---    0.12128   0.12186   0.12227   0.12234   0.12371
     Eigenvalues ---    0.12474   0.12601   0.12883   0.13363   0.14276
     Eigenvalues ---    0.14907   0.16994   0.17189   0.18021   0.18733
     Eigenvalues ---    0.18769   0.18947   0.19252   0.19373   0.19489
     Eigenvalues ---    0.19556   0.19606   0.20096   0.20295   0.21930
     Eigenvalues ---    0.22047   0.23760   0.25127   0.25961   0.27292
     Eigenvalues ---    0.28402   0.28974   0.30451   0.31333   0.32760
     Eigenvalues ---    0.33109   0.33323   0.34249   0.34691   0.35694
     Eigenvalues ---    0.35988   0.36032   0.36107   0.36151   0.36200
     Eigenvalues ---    0.36244   0.36256   0.36273   0.36338   0.36374
     Eigenvalues ---    0.36495   0.36931   0.37676   0.40161   0.42108
     Eigenvalues ---    0.42331   0.42560   0.42612   0.43027   0.44433
     Eigenvalues ---    0.47408   0.47716   0.47790   0.47865   0.48036
     Eigenvalues ---    0.48634   0.51632   0.51714   0.51833   0.55127
     Eigenvalues ---    0.57140   0.71932   0.79704   1.25760   3.68040
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    35   34   33   32   31   30   29   28   27   26
 RFO step:  Lambda=-1.51091095D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 RFO-DIIS uses    6 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.38225    0.00000    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.61775
 Iteration  1 RMS(Cart)=  0.00363025 RMS(Int)=  0.00000259
 Iteration  2 RMS(Cart)=  0.00000576 RMS(Int)=  0.00000087
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000087
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62770   0.00004  -0.00002   0.00005   0.00003   2.62773
    R2        2.62718   0.00002   0.00007  -0.00010  -0.00003   2.62715
    R3        2.04941  -0.00000   0.00000  -0.00000  -0.00000   2.04941
    R4        2.62513   0.00002  -0.00000  -0.00000  -0.00000   2.62513
    R5        2.04973  -0.00000   0.00001  -0.00001  -0.00000   2.04973
    R6        2.63685  -0.00003   0.00005  -0.00007  -0.00002   2.63683
    R7        2.04857   0.00000   0.00001  -0.00001   0.00000   2.04857
    R8        2.63167  -0.00010   0.00015  -0.00022  -0.00007   2.63160
    R9        2.89753  -0.00001   0.00022  -0.00023  -0.00002   2.89752
   R10        2.62438  -0.00006  -0.00006   0.00008   0.00002   2.62440
   R11        4.05925  -0.00009   0.00063  -0.00090  -0.00028   4.05897
   R12        2.04635   0.00001  -0.00004   0.00004   0.00000   2.04636
   R13        4.04186  -0.00006   0.00146  -0.00143   0.00003   4.04189
   R14        2.37437   0.00003  -0.00005   0.00005  -0.00000   2.37437
   R15        2.34786   0.00007   0.00025  -0.00024   0.00001   2.34786
   R16        2.53507   0.00003  -0.00007   0.00009   0.00003   2.53510
   R17        2.83324   0.00003  -0.00016   0.00024   0.00008   2.83332
   R18        3.41490   0.00007   0.00052  -0.00022   0.00030   3.41520
   R19        2.64441   0.00001   0.00003  -0.00002   0.00001   2.64442
   R20        2.64124   0.00000   0.00004  -0.00000   0.00004   2.64128
   R21        2.62506   0.00002   0.00001   0.00001   0.00002   2.62507
   R22        2.05012  -0.00001  -0.00002   0.00002  -0.00001   2.05011
   R23        2.62966   0.00001  -0.00001  -0.00001  -0.00002   2.62964
   R24        2.04939  -0.00000  -0.00000  -0.00000  -0.00000   2.04939
   R25        2.63217   0.00001  -0.00003   0.00002  -0.00001   2.63217
   R26        2.05019   0.00000   0.00001  -0.00001   0.00000   2.05020
   R27        2.62755  -0.00000   0.00006  -0.00006   0.00000   2.62755
   R28        2.05020   0.00000   0.00000   0.00000   0.00001   2.05021
   R29        2.04979   0.00000  -0.00000   0.00000   0.00000   2.04979
   R30        2.63624   0.00001   0.00049  -0.00059  -0.00010   2.63615
   R31        2.62111   0.00002  -0.00063   0.00078   0.00014   2.62126
   R32        2.04988  -0.00001  -0.00004   0.00002  -0.00002   2.04986
   R33        2.63098  -0.00001  -0.00064   0.00077   0.00013   2.63111
   R34        3.36651   0.00001   0.00041  -0.00037   0.00004   3.36655
   R35        2.62862  -0.00000   0.00048  -0.00056  -0.00008   2.62854
   R36        2.05030   0.00002   0.00002   0.00001   0.00003   2.05033
   R37        2.63310  -0.00002  -0.00054   0.00063   0.00009   2.63318
   R38        2.05165   0.00001  -0.00003   0.00005   0.00002   2.05166
   R39        2.64202   0.00002   0.00048  -0.00056  -0.00008   2.64194
   R40        2.84314  -0.00003  -0.00010   0.00004  -0.00007   2.84307
   R41        2.05242   0.00000   0.00005  -0.00006  -0.00000   2.05241
   R42        2.06377  -0.00000  -0.00009   0.00012   0.00003   2.06380
   R43        2.06721   0.00003   0.00003  -0.00005  -0.00001   2.06719
   R44        2.06849  -0.00001   0.00010  -0.00009   0.00001   2.06850
    A1        2.09120  -0.00000   0.00002  -0.00004  -0.00002   2.09118
    A2        2.10460  -0.00000  -0.00003   0.00003  -0.00000   2.10460
    A3        2.08737   0.00000   0.00001   0.00001   0.00002   2.08740
    A4        2.09368   0.00001  -0.00011   0.00014   0.00004   2.09372
    A5        2.09594  -0.00001   0.00004  -0.00006  -0.00002   2.09592
    A6        2.09350  -0.00000   0.00006  -0.00008  -0.00002   2.09348
    A7        2.11991  -0.00005   0.00010  -0.00014  -0.00004   2.11987
    A8        2.10809   0.00003   0.00000   0.00001   0.00001   2.10810
    A9        2.05517   0.00002  -0.00010   0.00013   0.00003   2.05520
   A10        2.04564   0.00002   0.00001  -0.00002  -0.00001   2.04563
   A11        2.08834   0.00017  -0.00011   0.00024   0.00013   2.08847
   A12        2.14853  -0.00019   0.00016  -0.00026  -0.00010   2.14843
   A13        2.13592   0.00007  -0.00016   0.00021   0.00005   2.13597
   A14        2.11287  -0.00017  -0.00020   0.00032   0.00012   2.11299
   A15        2.03438   0.00009   0.00035  -0.00052  -0.00017   2.03421
   A16        2.07928  -0.00006   0.00013  -0.00018  -0.00005   2.07923
   A17        2.09801   0.00006  -0.00008   0.00023   0.00014   2.09816
   A18        2.10587  -0.00000  -0.00006  -0.00004  -0.00010   2.10577
   A19        2.02570   0.00034   0.00347  -0.00278   0.00069   2.02639
   A20        2.00546  -0.00012  -0.00018   0.00016  -0.00001   2.00545
   A21        2.04467   0.00006  -0.00009   0.00007  -0.00002   2.04465
   A22        2.23276   0.00006   0.00027  -0.00024   0.00003   2.23279
   A23        2.18747  -0.00025  -0.00071   0.00062  -0.00010   2.18738
   A24        2.01747   0.00004  -0.00032   0.00044   0.00013   2.01760
   A25        2.30861  -0.00005  -0.00159   0.00184   0.00025   2.30886
   A26        1.95710   0.00001   0.00191  -0.00229  -0.00038   1.95672
   A27        2.11344   0.00008  -0.00015   0.00048   0.00033   2.11377
   A28        2.10049  -0.00005   0.00020  -0.00041  -0.00021   2.10028
   A29        2.06897  -0.00003  -0.00009  -0.00002  -0.00011   2.06887
   A30        2.10656   0.00001   0.00006  -0.00002   0.00004   2.10660
   A31        2.08744  -0.00001  -0.00006   0.00008   0.00002   2.08746
   A32        2.08912  -0.00000  -0.00000  -0.00005  -0.00006   2.08907
   A33        2.10757   0.00003   0.00003   0.00005   0.00008   2.10765
   A34        2.08048  -0.00002   0.00002  -0.00011  -0.00010   2.08038
   A35        2.09512  -0.00001  -0.00005   0.00006   0.00001   2.09513
   A36        2.09931   0.00000   0.00001   0.00002   0.00002   2.09933
   A37        2.08809   0.00000  -0.00003   0.00002  -0.00001   2.08808
   A38        2.09579  -0.00001   0.00002  -0.00003  -0.00001   2.09577
   A39        2.09806  -0.00000   0.00002  -0.00003  -0.00001   2.09804
   A40        2.08842   0.00000   0.00003  -0.00004  -0.00001   2.08841
   A41        2.09669   0.00000  -0.00005   0.00007   0.00002   2.09671
   A42        2.08576  -0.00001  -0.00004   0.00001  -0.00003   2.08573
   A43        2.09794   0.00001   0.00001   0.00001   0.00002   2.09796
   A44        2.09946   0.00000   0.00003  -0.00002   0.00001   2.09948
   A45        2.09358  -0.00000  -0.00008   0.00012   0.00004   2.09363
   A46        2.09678   0.00000   0.00007  -0.00003   0.00004   2.09682
   A47        2.09259  -0.00000  -0.00000  -0.00008  -0.00008   2.09252
   A48        2.08290  -0.00002   0.00019  -0.00030  -0.00010   2.08280
   A49        2.14075   0.00009  -0.00164   0.00217   0.00053   2.14128
   A50        2.05851  -0.00007   0.00152  -0.00197  -0.00045   2.05806
   A51        2.09654   0.00002  -0.00007   0.00014   0.00006   2.09660
   A52        2.09792  -0.00001  -0.00017   0.00016  -0.00000   2.09792
   A53        2.08847  -0.00001   0.00022  -0.00028  -0.00007   2.08840
   A54        2.11577  -0.00000  -0.00016   0.00020   0.00004   2.11581
   A55        2.07926   0.00001   0.00001   0.00001   0.00002   2.07928
   A56        2.08782  -0.00001   0.00012  -0.00018  -0.00006   2.08776
   A57        2.05837  -0.00000   0.00023  -0.00032  -0.00009   2.05829
   A58        2.12078  -0.00003   0.00088  -0.00119  -0.00031   2.12047
   A59        2.10393   0.00003  -0.00113   0.00152   0.00040   2.10433
   A60        2.11885  -0.00000  -0.00014   0.00019   0.00005   2.11890
   A61        2.07940  -0.00000   0.00031  -0.00040  -0.00009   2.07931
   A62        2.08493   0.00000  -0.00017   0.00021   0.00004   2.08498
   A63        1.83123  -0.00030  -0.00415   0.00443   0.00029   1.83151
   A64        1.94219   0.00003   0.00012  -0.00006   0.00005   1.94224
   A65        1.93981  -0.00005   0.00005  -0.00022  -0.00016   1.93965
   A66        1.93265  -0.00001  -0.00034   0.00026  -0.00008   1.93257
   A67        1.89018   0.00001   0.00046  -0.00044   0.00002   1.89020
   A68        1.88344   0.00001  -0.00007  -0.00003  -0.00010   1.88334
   A69        1.87307   0.00002  -0.00022   0.00050   0.00027   1.87335
    D1        0.01821   0.00001   0.00007   0.00022   0.00029   0.01850
    D2       -3.13511   0.00000   0.00022  -0.00008   0.00013  -3.13498
    D3       -3.12614   0.00000   0.00000   0.00029   0.00030  -3.12584
    D4        0.00373  -0.00000   0.00015  -0.00001   0.00014   0.00387
    D5       -0.00085  -0.00000  -0.00014   0.00027   0.00013  -0.00072
    D6        3.13411   0.00000  -0.00059   0.00065   0.00006   3.13417
    D7       -3.13972   0.00000  -0.00007   0.00020   0.00012  -3.13959
    D8       -0.00475   0.00000  -0.00053   0.00058   0.00005  -0.00470
    D9       -0.00512  -0.00001   0.00013  -0.00025  -0.00012  -0.00523
   D10        3.13070  -0.00000   0.00049  -0.00076  -0.00027   3.13043
   D11       -3.13500  -0.00000  -0.00002   0.00006   0.00004  -3.13496
   D12        0.00082   0.00000   0.00034  -0.00046  -0.00012   0.00070
   D13       -0.02457  -0.00001  -0.00024  -0.00022  -0.00046  -0.02502
   D14        3.07878   0.00002   0.00158  -0.00164  -0.00005   3.07873
   D15        3.12263  -0.00001  -0.00059   0.00028  -0.00031   3.12232
   D16       -0.05720   0.00001   0.00123  -0.00114   0.00009  -0.05711
   D17        0.04280   0.00002   0.00017   0.00074   0.00090   0.04371
   D18       -3.09257   0.00000   0.00136  -0.00140  -0.00004  -3.09261
   D19       -3.05911  -0.00001  -0.00173   0.00220   0.00048  -3.05864
   D20        0.08870  -0.00003  -0.00053   0.00006  -0.00047   0.08823
   D21       -2.79024  -0.00001  -0.00024   0.00052   0.00029  -2.78996
   D22        0.32749  -0.00002  -0.00001   0.00010   0.00009   0.32758
   D23        0.31074   0.00002   0.00170  -0.00098   0.00072   0.31146
   D24       -2.85471   0.00001   0.00192  -0.00140   0.00052  -2.85419
   D25       -0.03067  -0.00001   0.00002  -0.00077  -0.00075  -0.03142
   D26        3.11759  -0.00002   0.00048  -0.00115  -0.00068   3.11691
   D27        3.10497  -0.00000  -0.00112   0.00128   0.00016   3.10513
   D28       -0.02996  -0.00000  -0.00067   0.00089   0.00023  -0.02973
   D29        2.60114  -0.00003   0.00057  -0.00057   0.00000   2.60114
   D30       -0.53458  -0.00004   0.00170  -0.00259  -0.00089  -0.53547
   D31       -0.50744   0.00007  -0.00312   0.00461   0.00150  -0.50594
   D32       -3.07718   0.00020   0.00388  -0.00472  -0.00084  -3.07802
   D33        0.06864   0.00017  -0.00058   0.00020  -0.00038   0.06826
   D34        2.24736  -0.00000  -0.00041   0.00224   0.00184   2.24920
   D35       -0.86810  -0.00001   0.00143  -0.00019   0.00124  -0.86687
   D36       -0.89760   0.00003   0.00316  -0.00168   0.00147  -0.89613
   D37        2.27011   0.00002   0.00499  -0.00412   0.00087   2.27098
   D38       -0.88914   0.00026  -0.00460   0.00570   0.00109  -0.88804
   D39        2.25657   0.00022  -0.00894   0.01049   0.00154   2.25811
   D40       -3.09659  -0.00000   0.00192  -0.00256  -0.00064  -3.09723
   D41        0.03344   0.00000   0.00180  -0.00229  -0.00049   0.03296
   D42        0.01934   0.00000   0.00012  -0.00017  -0.00005   0.01929
   D43       -3.13381   0.00000  -0.00000   0.00010   0.00010  -3.13371
   D44        3.10290   0.00000  -0.00184   0.00242   0.00058   3.10348
   D45       -0.04646   0.00000  -0.00167   0.00212   0.00045  -0.04601
   D46       -0.01322  -0.00000  -0.00005   0.00004  -0.00001  -0.01324
   D47        3.12060  -0.00001   0.00012  -0.00026  -0.00014   3.12046
   D48       -0.01377  -0.00000   0.00001   0.00003   0.00004  -0.01372
   D49        3.12740   0.00000  -0.00010   0.00020   0.00010   3.12750
   D50        3.13940  -0.00000   0.00013  -0.00024  -0.00011   3.13929
   D51       -0.00262  -0.00000   0.00002  -0.00007  -0.00005  -0.00268
   D52        0.00148   0.00000  -0.00014   0.00023   0.00009   0.00157
   D53        3.13549   0.00000   0.00021  -0.00021  -0.00001   3.13548
   D54       -3.13227   0.00001  -0.00032   0.00054   0.00022  -3.13205
   D55        0.00174   0.00000   0.00003   0.00009   0.00012   0.00185
   D56        0.00167   0.00000  -0.00020   0.00024   0.00003   0.00170
   D57       -3.13334   0.00000  -0.00013   0.00020   0.00007  -3.13327
   D58       -3.13950  -0.00000  -0.00009   0.00007  -0.00002  -3.13952
   D59        0.00868   0.00000  -0.00002   0.00003   0.00002   0.00869
   D60        0.00443  -0.00000   0.00027  -0.00037  -0.00010   0.00433
   D61        3.13944  -0.00000   0.00019  -0.00033  -0.00014   3.13930
   D62       -3.12954   0.00000  -0.00008   0.00008  -0.00000  -3.12954
   D63        0.00547  -0.00000  -0.00016   0.00012  -0.00004   0.00543
   D64       -0.02176   0.00001  -0.00058   0.00092   0.00034  -0.02143
   D65       -3.11377  -0.00003  -0.00253   0.00337   0.00084  -3.11293
   D66       -3.14028   0.00002  -0.00018   0.00028   0.00010  -3.14018
   D67        0.05090  -0.00002  -0.00213   0.00273   0.00061   0.05151
   D68        0.01862  -0.00000   0.00002  -0.00001   0.00001   0.01863
   D69       -3.12314   0.00001   0.00038  -0.00040  -0.00002  -3.12316
   D70        3.13719  -0.00001  -0.00038   0.00063   0.00025   3.13744
   D71       -0.00457  -0.00000  -0.00002   0.00023   0.00022  -0.00436
   D72        0.00354  -0.00001   0.00029  -0.00077  -0.00048   0.00306
   D73        3.12071  -0.00004  -0.00096   0.00012  -0.00084   3.11987
   D74        3.09787   0.00002   0.00206  -0.00299  -0.00093   3.09694
   D75       -0.06814  -0.00000   0.00080  -0.00210  -0.00129  -0.06943
   D76       -0.61147   0.00008  -0.00944   0.01128   0.00184  -0.60963
   D77        2.57905   0.00005  -0.01132   0.01366   0.00233   2.58139
   D78        0.01851   0.00001   0.00057  -0.00029   0.00028   0.01879
   D79        3.13238  -0.00001  -0.00066   0.00086   0.00020   3.13258
   D80       -3.09879   0.00004   0.00183  -0.00119   0.00064  -3.09816
   D81        0.01508   0.00002   0.00060  -0.00004   0.00056   0.01564
   D82       -0.02157  -0.00001  -0.00112   0.00118   0.00007  -0.02151
   D83        3.10469  -0.00000  -0.00240   0.00237  -0.00003   3.10466
   D84       -3.13531   0.00001   0.00012   0.00002   0.00014  -3.13517
   D85       -0.00905   0.00002  -0.00117   0.00121   0.00004  -0.00900
   D86        0.00300   0.00000   0.00082  -0.00103  -0.00021   0.00279
   D87       -3.13842  -0.00001   0.00046  -0.00063  -0.00018  -3.13860
   D88       -3.12342  -0.00000   0.00208  -0.00218  -0.00010  -3.12353
   D89        0.01834  -0.00001   0.00171  -0.00178  -0.00007   0.01827
   D90        0.12307   0.00001   0.00200  -0.00211  -0.00011   0.12297
   D91        2.23125  -0.00000   0.00271  -0.00286  -0.00015   2.23110
   D92       -1.97173  -0.00002   0.00224  -0.00220   0.00004  -1.97169
   D93       -3.03424   0.00001   0.00069  -0.00090  -0.00021  -3.03446
   D94       -0.92607   0.00001   0.00140  -0.00166  -0.00026  -0.92633
   D95        1.15414  -0.00001   0.00093  -0.00100  -0.00007   1.15407
         Item               Value     Threshold  Converged?
 Maximum Force            0.000341     0.000450     YES
 RMS     Force            0.000058     0.000300     YES
 Maximum Displacement     0.011388     0.001800     NO 
 RMS     Displacement     0.003629     0.001200     NO 
 Predicted change in Energy=-7.209758D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.332792   -2.993883    2.169598
      2          6           0       -2.687697   -2.717882    2.316705
      3          6           0       -3.370013   -2.038447    1.315421
      4          6           0       -2.724670   -1.613960    0.153376
      5          6           0       -1.360099   -1.872775    0.052153
      6          6           0       -0.660584   -2.568814    1.029341
      7          1           0       -0.793524   -3.536404    2.938361
      8          1           0       -3.215105   -3.042081    3.207346
      9          1           0       -4.428557   -1.825327    1.411593
     10          1           0        0.396061   -2.774227    0.911246
     11         53           0       -0.226148   -1.195372   -1.641605
     12          6           0       -3.534172   -0.941028   -0.961470
     13          8           0       -2.987584   -0.952171   -2.092760
     14          8           0       -4.646243   -0.479416   -0.655105
     15          6           0        1.826476   -0.721616   -1.271368
     16          6           0        2.322849   -0.281144   -0.105493
     17          6           0        3.781670    0.064957   -0.111912
     18          6           0        4.234186    1.298723    0.368999
     19          6           0        4.718187   -0.833838   -0.630262
     20          6           0        5.581588    1.631596    0.310822
     21          1           0        3.523106    2.006448    0.781837
     22          6           0        6.068920   -0.503323   -0.681982
     23          1           0        4.381801   -1.800918   -0.987643
     24          6           0        6.505506    0.731163   -0.214264
     25          1           0        5.911726    2.598160    0.676623
     26          1           0        6.781218   -1.216845   -1.082705
     27          1           0        7.558359    0.989339   -0.251984
     28          6           0        0.071534    1.934883    0.196136
     29          6           0        0.117042    0.961571    1.194428
     30          6           0       -0.989699    0.777930    2.019025
     31          6           0       -2.128439    1.557065    1.842963
     32          6           0       -2.199084    2.515462    0.833951
     33          6           0       -1.078077    2.690118    0.017009
     34          1           0        0.925850    2.088090   -0.454506
     35          1           0       -0.977125    0.011370    2.786765
     36          1           0       -2.985287    1.394509    2.489583
     37          1           0       -1.105038    3.432347   -0.775432
     38         16           0        1.568779   -0.019658    1.515968
     39          6           0       -3.444524    3.328745    0.608251
     40          1           0       -4.182632    3.149490    1.392966
     41          1           0       -3.218399    4.398826    0.587341
     42          1           0       -3.905013    3.073891   -0.351518
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390533   0.000000
     3  C    2.406813   1.389157   0.000000
     4  C    2.811879   2.428992   1.395352   0.000000
     5  C    2.396081   2.757701   2.379716   1.392582   0.000000
     6  C    1.390227   2.405974   2.775633   2.437112   1.388773
     7  H    1.084499   2.155070   3.393540   3.896314   3.379182
     8  H    2.149964   1.084668   2.147244   3.406874   3.842338
     9  H    3.394680   2.155568   1.084059   2.128619   3.356451
    10  H    2.149566   3.389403   3.858503   3.414608   2.152848
    11  I    4.357129   4.903618   4.397575   3.104800   2.147914
    12  C    4.343256   3.823632   2.532886   1.533301   2.573359
    13  O    5.007456   4.759311   3.597492   2.356313   2.845499
    14  O    5.027966   4.204555   2.818211   2.373451   3.638736
    15  C    5.194653   6.102221   5.952229   4.851712   3.637463
    16  C    5.089077   6.075385   6.125014   5.226936   4.015252
    17  C    6.381184   7.449502   7.590004   6.724701   5.497228
    18  C    7.256712   8.236451   8.358006   7.546913   6.438542
    19  C    7.008520   8.190320   8.405697   7.524547   6.204083
    20  C    8.524011   9.556286   9.726747   8.919213   7.780395
    21  H    7.106964   7.952935   8.010055   7.248243   6.279053
    22  C    8.313828   9.517076   9.769324   8.902728   7.589775
    23  H    6.636860   7.857311   8.090189   7.199918   5.835731
    24  C    8.999871  10.139856  10.369983   9.530525   8.289705
    25  H    9.272700  10.242082  10.395041   9.623050   8.559128
    26  H    8.920342  10.171993  10.462960   9.594139   8.246163
    27  H   10.039058  11.194789  11.447863  10.615186   9.371398
    28  C    5.491759   5.810197   5.374421   4.518282   4.070450
    29  C    4.324187   4.760718   4.601554   3.973975   3.394151
    30  C    3.790377   3.897757   3.754056   3.494555   3.321449
    31  C    4.631509   4.337323   3.840249   3.642197   3.944763
    32  C    5.734745   5.461244   4.726624   4.218003   4.535607
    33  C    6.083287   6.093105   5.412778   4.610309   4.571735
    34  H    6.149295   6.620777   6.214128   5.234595   4.601165
    35  H    3.088518   3.255124   3.477430   3.553921   3.342870
    36  H    4.700119   4.126767   3.648542   3.817941   4.388331
    37  H    7.072588   7.063387   6.279440   5.380623   5.375339
    38  S    4.206229   5.102860   5.339232   4.778302   3.762330
    39  C    6.846374   6.328767   5.414091   5.015519   5.631152
    40  H    6.816581   6.124882   5.251766   5.133488   5.915033
    41  H    7.791738   7.343015   6.480090   6.048610   6.562978
    42  H    7.056219   6.491988   5.403786   4.860460   5.577548
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144355   0.000000
     8  H    3.390171   2.486114   0.000000
     9  H    3.859600   4.297938   2.485495   0.000000
    10  H    1.082885   2.470875   4.287696   4.942438   0.000000
    11  I    3.034639   5.174789   5.988031   5.232504   3.065448
    12  C    3.856232   5.427321   4.679236   2.685766   4.723813
    13  O    4.216157   6.066658   5.701807   3.888354   4.877805
    14  O    4.805041   6.091110   4.851179   2.475905   5.757121
    15  C    3.858870   5.701689   7.131688   6.895063   3.320106
    16  C    3.927106   5.438157   7.019018   7.089960   3.310851
    17  C    5.288935   6.573155   8.344220   8.561663   4.535434
    18  C    6.273171   7.433569   9.076934   9.267675   5.622647
    19  C    5.890297   7.100555   9.085190   9.424179   4.982181
    20  C    7.558071   8.617090  10.373761  10.647301   6.830921
    21  H    6.204639   7.348952   8.762090   8.849183   5.714018
    22  C    7.244385   8.330643  10.381006  10.785536   6.314801
    23  H    5.484846   6.723794   8.766492   9.131229   4.520977
    24  C    7.986817   9.023692  10.974291  11.346047   7.133011
    25  H    8.367634   9.365293  11.023426  11.270709   7.703256
    26  H    7.852960   8.884033  11.030072  11.500036   6.868152
    27  H    9.047280  10.020709  12.011945  12.424814   8.174108
    28  C    4.638267   6.180867   6.681284   5.988935   4.774140
    29  C    3.618781   4.909401   5.584288   5.336331   3.756891
    30  C    3.505494   4.415557   4.577884   4.355648   3.970557
    31  C    4.454151   5.378227   4.918793   4.113052   5.099145
    32  C    5.315546   6.559667   6.127935   4.913926   5.892500
    33  C    5.371730   6.883665   6.899510   5.793084   5.729904
    34  H    5.138612   6.789899   7.541572   6.889617   5.078196
    35  H    3.137848   3.555755   3.809069   4.144507   3.628052
    36  H    4.821254   5.414715   4.500148   3.689503   5.594911
    37  H    6.282411   7.902709   7.888797   6.593330   6.604524
    38  S    3.421267   4.468913   5.906043   6.264134   3.054277
    39  C    6.535200   7.719293   6.884428   5.308308   7.217212
    40  H    6.725775   7.653462   6.524081   4.980927   7.502460
    41  H    7.435441   8.624105   7.888696   6.394056   8.038775
    42  H    6.653812   8.012532   7.109613   5.233068   7.368466
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.386783   0.000000
    13  O    2.808596   1.256463   0.000000
    14  O    4.585086   1.242435   2.245328   0.000000
    15  C    2.138875   5.374079   4.889070   6.506499   0.000000
    16  C    3.113333   5.955908   5.709659   6.993542   1.341517
    17  C    4.471129   7.433391   7.126086   8.462926   2.405373
    18  C    5.491595   8.193535   7.954919   9.114416   3.545369
    19  C    5.059641   8.259698   7.844221   9.371167   2.964052
    20  C    6.747853   9.556893   9.267349  10.487989   4.705508
    21  H    5.493780   7.844227   7.707516   8.659248   3.812681
    22  C    6.405286   9.617124   9.176711  10.715223   4.288748
    23  H    4.693352   7.962583   7.499966   9.130308   2.788383
    24  C    7.145908  10.205375   9.822480  11.225923   5.012121
    25  H    7.578823  10.219305   9.973567  11.077711   5.612918
    26  H    7.029653  10.319789   9.824447  11.459211   4.983003
    27  H    8.203814  11.281575  10.880020  12.299271   6.068031
    28  C    3.642032   4.755211   4.788771   5.367576   3.505763
    29  C    3.579562   4.647488   4.909859   5.309058   3.440266
    30  C    4.228137   4.279312   4.887900   4.701299   4.583248
    31  C    4.830821   4.010162   4.745979   4.089858   5.525649
    32  C    4.877616   4.117441   4.605632   4.144294   5.578187
    33  C    4.309734   4.491663   4.622078   4.819698   4.662217
    34  H    3.676605   5.415197   5.219389   6.138448   3.061509
    35  H    4.650877   4.636250   5.364710   5.054678   4.986571
    36  H    5.602414   4.203067   5.148279   4.019880   6.463420
    37  H    4.789414   5.006167   4.950084   5.277926   5.108340
    38  S    3.817635   5.746889   5.886675   6.599351   2.885896
    39  C    5.990611   4.550057   5.082371   4.188351   6.908098
    40  H    6.613638   4.764054   5.513806   4.192672   7.628467
    41  H    6.724344   5.568892   5.989105   5.232557   7.424586
    42  H    5.781434   4.077884   4.481381   3.642469   6.935558
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499328   0.000000
    18  C    2.524744   1.399366   0.000000
    19  C    2.513662   1.397706   2.404287   0.000000
    20  C    3.801483   2.423380   1.389130   2.776593   0.000000
    21  H    2.731491   2.152912   1.084870   3.389611   2.144695
    22  C    3.796676   2.424755   2.778162   1.391544   2.404378
    23  H    2.706878   2.146753   3.386745   1.084491   3.861043
    24  C    4.304790   2.805991   2.412719   2.411803   1.392882
    25  H    4.667133   3.402359   2.144134   3.861489   1.084918
    26  H    4.659134   3.403343   3.863017   2.146508   3.390375
    27  H    5.389448   3.890692   3.395801   3.396122   2.153339
    28  C    3.173353   4.166129   4.214529   5.471758   5.519586
    29  C    2.846001   3.992486   4.212586   5.265313   5.575927
    30  C    4.075314   5.274010   5.502980   6.495881   6.843136
    31  C    5.195138   6.401353   6.536230   7.662215   7.861140
    32  C    5.399207   6.532155   6.563809   7.823705   7.848168
    33  C    4.517710   5.524965   5.502728   6.814243   6.749662
    34  H    2.772487   3.516554   3.499478   4.790655   4.740254
    35  H    4.397789   5.572372   5.887328   6.695299   7.195286
    36  H    6.141543   7.370699   7.525081   8.604794   8.842769
    37  H    5.097965   5.971557   5.862541   7.220205   7.009538
    38  S    1.807245   2.748461   3.187171   3.897173   4.503516
    39  C    6.841295   7.961710   7.946119   9.246126   9.189095
    40  H    7.505725   8.672319   8.678518   9.959163   9.940575
    41  H    7.286121   8.262708   8.074610   9.583982   9.228965
    42  H    7.078351   8.258099   8.361634   9.471411   9.618446
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863015   0.000000
    23  H    4.285376   2.150244   0.000000
    24  C    3.393122   1.390440   3.394064   0.000000
    25  H    2.463067   3.389648   4.945942   2.152192   0.000000
    26  H    4.947871   1.084924   2.471311   2.150567   4.290164
    27  H    4.287956   2.152061   4.291532   1.084702   2.482341
    28  C    3.501644   6.533344   5.825456   6.558457   5.897342
    29  C    3.586540   6.410280   5.530005   6.545989   6.043584
    30  C    4.837902   7.665582   6.674093   7.820988   7.262572
    31  C    5.767832   8.821408   7.853127   8.913995   8.190756
    32  C    5.745021   8.931462   8.078204   8.947198   8.112757
    33  C    4.714155   7.859149   7.140658   7.835925   7.021460
    34  H    2.877663   5.763535   5.229935   5.747306   5.137956
    35  H    5.315275   7.870443   6.800635   8.094075   7.655093
    36  H    6.756482   9.779533   8.750763   9.890702   9.159282
    37  H    5.087042   8.183148   7.585348   8.095164   7.213828
    38  S    2.909200   5.031519   4.165819   5.284762   5.139908
    39  C    7.094115  10.337072   9.492717  10.316349   9.384980
    40  H    7.813989  11.078934  10.174643  11.075549  10.134751
    41  H    7.156059  10.578116   9.933803  10.423466   9.306425
    42  H    7.589524  10.601180   9.635337  10.671744   9.881891
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482194   0.000000
    28  C    7.522545   7.559591   0.000000
    29  C    7.371708   7.580639   1.394989   0.000000
    30  C    8.601570   8.847117   2.405760   1.392322   0.000000
    31  C    9.779371   9.926992   2.773927   2.411928   1.390963
    32  C    9.912089   9.935593   2.428906   2.812287   2.426114
    33  C    8.845465   8.806421   1.387109   2.408838   2.769899
    34  H    6.752967   6.725954   1.084740   2.154576   3.391784
    35  H    8.756323   9.112898   3.392779   2.153049   1.084987
    36  H   10.722175  10.901781   3.859542   3.389588   2.141021
    37  H    9.159828   9.016471   2.137912   3.388003   3.855934
    38  S    5.946081   6.326041   2.793552   1.781500   2.726724
    39  C   11.317575  11.281678   3.804649   4.316464   3.810919
    40  H   12.058185  12.050850   4.583187   4.828416   4.026297
    41  H   11.589527  11.334354   4.128888   4.827881   4.486391
    42  H   11.538656  11.651788   4.172552   4.798830   4.403404
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393421   0.000000
    33  C    2.391898   1.398054   0.000000
    34  H    3.858630   3.407048   2.144875   0.000000
    35  H    2.146033   3.402520   3.854533   4.294172   0.000000
    36  H    1.085694   2.148434   3.380780   4.944260   2.456442
    37  H    3.379353   2.151215   1.086091   2.456528   4.940515
    38  S    4.032667   4.592252   4.073772   2.956134   2.845613
    39  C    2.528921   1.504490   2.521404   4.665709   4.673217
    40  H    2.637807   2.156143   3.426739   5.535007   4.697419
    41  H    3.292446   2.155662   2.797488   4.857956   5.395418
    42  H    3.205109   2.151133   2.876571   4.931495   5.272607
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283508   0.000000
    38  S    4.866962   4.931142   0.000000
    39  C    2.737074   2.720019   6.096635   0.000000
    40  H    2.390849   3.775386   6.567904   1.092115   0.000000
    41  H    3.563535   2.693979   6.580457   1.093912   1.771896
    42  H    3.426087   2.854480   6.558960   1.094603   1.768053
                   41         42
    41  H    0.000000
    42  H    1.763051   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.776501   -1.580622    2.927371
      2          6           0       -3.100866   -1.163941    2.849794
      3          6           0       -3.660134   -0.855989    1.616043
      4          6           0       -2.919261   -0.948211    0.437226
      5          6           0       -1.585704   -1.332638    0.551807
      6          6           0       -1.009923   -1.666287    1.770759
      7          1           0       -1.333977   -1.837560    3.883557
      8          1           0       -3.701157   -1.089618    3.750145
      9          1           0       -4.694180   -0.539773    1.538978
     10          1           0        0.024089   -1.983413    1.824526
     11         53           0       -0.307683   -1.428027   -1.171880
     12          6           0       -3.600115   -0.678655   -0.909914
     13          8           0       -3.004096   -1.154302   -1.908524
     14          8           0       -4.671578   -0.050062   -0.887909
     15          6           0        1.762963   -1.013446   -0.832273
     16          6           0        2.246018   -0.210121    0.127411
     17          6           0        3.731533   -0.007414    0.115594
     18          6           0        4.286269    1.276945    0.145826
     19          6           0        4.593311   -1.105442    0.043095
     20          6           0        5.662202    1.456872    0.081657
     21          1           0        3.633642    2.141223    0.209438
     22          6           0        5.971999   -0.925546   -0.013949
     23          1           0        4.175743   -2.106312    0.039059
     24          6           0        6.511616    0.355807    0.002472
     25          1           0        6.073107    2.460900    0.093165
     26          1           0        6.624653   -1.790755   -0.064108
     27          1           0        7.586192    0.497507   -0.039791
     28          6           0        0.225357    2.128081   -0.593638
     29          6           0        0.121600    1.597486    0.692323
     30          6           0       -1.036448    1.822677    1.431765
     31          6           0       -2.078301    2.566778    0.888042
     32          6           0       -2.000553    3.081563   -0.404465
     33          6           0       -0.829633    2.849801   -1.132331
     34          1           0        1.121143    1.959565   -1.181712
     35          1           0       -1.140394    1.399719    2.425494
     36          1           0       -2.977383    2.725350    1.475611
     37          1           0       -0.741326    3.242181   -2.141208
     38         16           0        1.446423    0.696251    1.471015
     39          6           0       -3.142478    3.847096   -1.015575
     40          1           0       -3.931949    4.032440   -0.284071
     41          1           0       -2.805624    4.810633   -1.408982
     42          1           0       -3.580464    3.289467   -1.849466
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2618426           0.1130415           0.1021393
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.7781044979 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.7411353436 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.7357625783 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.09D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.55D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999998    0.001781   -0.000026   -0.000207 Ang=   0.21 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38449200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   1710.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.73D-15 for   2393   2278.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   1710.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.50D-15 for   3017   2386.
 Error on total polarization charges =  0.06466
 SCF Done:  E(RwB97XD) =  -8316.25175938     A.U. after   12 cycles
            NFock= 12  Conv=0.97D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000009641   -0.000010392    0.000000911
      2        6           0.000006557    0.000007607    0.000001823
      3        6          -0.000000741    0.000011679    0.000002658
      4        6          -0.000025399   -0.000057794   -0.000018950
      5        6          -0.000016225   -0.000004633    0.000007622
      6        6           0.000017982    0.000022821   -0.000018106
      7        1          -0.000001137    0.000001475    0.000000388
      8        1           0.000000985   -0.000000981    0.000000119
      9        1          -0.000001869   -0.000000922   -0.000004408
     10        1           0.000001915   -0.000004240   -0.000021220
     11       53           0.000001874    0.000068860    0.000107032
     12        6           0.000043598    0.000043663   -0.000023834
     13        8           0.000058851   -0.000028501    0.000005829
     14        8          -0.000034916    0.000021394    0.000020671
     15        6          -0.000023834   -0.000035897   -0.000091591
     16        6          -0.000033406   -0.000002491   -0.000010496
     17        6          -0.000031216    0.000035290    0.000022053
     18        6           0.000017241   -0.000002060   -0.000003967
     19        6           0.000000697    0.000007166   -0.000010567
     20        6           0.000002227    0.000000736   -0.000000125
     21        1           0.000004329   -0.000009282    0.000002414
     22        6          -0.000000695   -0.000003820   -0.000003192
     23        1           0.000001672   -0.000002459    0.000007425
     24        6           0.000004874    0.000000568   -0.000000212
     25        1           0.000002338    0.000001451   -0.000000580
     26        1           0.000000558   -0.000000779   -0.000003494
     27        1           0.000001243   -0.000002292    0.000002570
     28        6          -0.000026127   -0.000003009   -0.000035647
     29        6          -0.000014492   -0.000057454   -0.000023054
     30        6           0.000049915    0.000032830    0.000017368
     31        6           0.000001101    0.000013805   -0.000005203
     32        6          -0.000042745   -0.000062812    0.000004219
     33        6           0.000025986    0.000013886    0.000000658
     34        1          -0.000004297   -0.000004603   -0.000002377
     35        1          -0.000006350   -0.000018445   -0.000012077
     36        1          -0.000007262   -0.000006308   -0.000002146
     37        1          -0.000005218   -0.000005024   -0.000010834
     38       16           0.000028182    0.000013489    0.000095394
     39        6          -0.000043351   -0.000051214    0.000012821
     40        1           0.000019303    0.000015584    0.000000946
     41        1           0.000015001    0.000029352   -0.000009433
     42        1           0.000022489    0.000033757   -0.000001405
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000107032 RMS     0.000025897

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000269856 RMS     0.000042664
 Search for a local minimum.
 Step number  36 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36
 DE= -2.81D-07 DEPred=-7.21D-07 R= 3.90D-01
 Trust test= 3.90D-01 RLast= 6.13D-03 DXMaxT set to 5.00D-02
 ITU=  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1
 ITU= -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00024   0.00456   0.00645   0.00909   0.01096
     Eigenvalues ---    0.01683   0.01705   0.01752   0.01765   0.01799
     Eigenvalues ---    0.01829   0.01872   0.01891   0.02050   0.02097
     Eigenvalues ---    0.02211   0.02301   0.02343   0.02398   0.02415
     Eigenvalues ---    0.02511   0.02548   0.02639   0.02695   0.02726
     Eigenvalues ---    0.02765   0.02832   0.02873   0.02911   0.02957
     Eigenvalues ---    0.02985   0.03463   0.04605   0.05578   0.05957
     Eigenvalues ---    0.06303   0.08617   0.10544   0.10696   0.11131
     Eigenvalues ---    0.11167   0.11187   0.11390   0.11590   0.11821
     Eigenvalues ---    0.12128   0.12202   0.12220   0.12233   0.12375
     Eigenvalues ---    0.12473   0.12599   0.12905   0.13616   0.14342
     Eigenvalues ---    0.14816   0.16676   0.17149   0.18327   0.18652
     Eigenvalues ---    0.18759   0.18884   0.19240   0.19368   0.19490
     Eigenvalues ---    0.19555   0.19764   0.19976   0.20440   0.21392
     Eigenvalues ---    0.21860   0.23483   0.24829   0.25960   0.27381
     Eigenvalues ---    0.28412   0.28938   0.30024   0.31634   0.32624
     Eigenvalues ---    0.32992   0.33312   0.34214   0.34684   0.35625
     Eigenvalues ---    0.36027   0.36039   0.36105   0.36153   0.36174
     Eigenvalues ---    0.36249   0.36269   0.36312   0.36333   0.36437
     Eigenvalues ---    0.36492   0.37010   0.38134   0.40087   0.40711
     Eigenvalues ---    0.42265   0.42546   0.42647   0.42866   0.44268
     Eigenvalues ---    0.47366   0.47685   0.47726   0.47791   0.48035
     Eigenvalues ---    0.48301   0.51640   0.51668   0.51767   0.54887
     Eigenvalues ---    0.56941   0.71550   0.78763   1.00572   3.62697
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    36   35   34   33   32   31   30   29   28   27
 RFO step:  Lambda=-1.87152481D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 RFO-DIIS uses    7 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did    78 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.38985    0.00000    0.35701    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.25314    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.01729995 RMS(Int)=  0.00005095
 Iteration  2 RMS(Cart)=  0.00012696 RMS(Int)=  0.00000033
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000033
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62773   0.00003  -0.00003   0.00000  -0.00003   2.62769
    R2        2.62715   0.00002   0.00007   0.00000   0.00007   2.62722
    R3        2.04941  -0.00000   0.00000   0.00000   0.00000   2.04941
    R4        2.62513   0.00002  -0.00000   0.00000  -0.00000   2.62512
    R5        2.04973   0.00000   0.00001   0.00000   0.00001   2.04973
    R6        2.63683  -0.00001   0.00006   0.00000   0.00006   2.63690
    R7        2.04857   0.00000   0.00001   0.00000   0.00001   2.04858
    R8        2.63160  -0.00008   0.00017   0.00000   0.00017   2.63177
    R9        2.89752  -0.00002   0.00020   0.00000   0.00020   2.89772
   R10        2.62440  -0.00004  -0.00004   0.00000  -0.00004   2.62436
   R11        4.05897  -0.00005   0.00085   0.00000   0.00085   4.05982
   R12        2.04636   0.00001  -0.00004   0.00000  -0.00004   2.04632
   R13        4.04189  -0.00007   0.00119   0.00000   0.00119   4.04307
   R14        2.37437   0.00002  -0.00006   0.00000  -0.00006   2.37431
   R15        2.34786   0.00004   0.00021   0.00000   0.00021   2.34807
   R16        2.53510   0.00000  -0.00010   0.00000  -0.00010   2.53500
   R17        2.83332   0.00001  -0.00020   0.00000  -0.00020   2.83312
   R18        3.41520   0.00001   0.00022   0.00000   0.00022   3.41541
   R19        2.64442   0.00000   0.00001   0.00000   0.00001   2.64443
   R20        2.64128   0.00001   0.00001   0.00000   0.00001   2.64129
   R21        2.62507   0.00001  -0.00001   0.00000  -0.00001   2.62507
   R22        2.05011  -0.00001  -0.00002   0.00000  -0.00002   2.05009
   R23        2.62964  -0.00000  -0.00000   0.00000  -0.00000   2.62963
   R24        2.04939  -0.00000   0.00000   0.00000   0.00000   2.04939
   R25        2.63217   0.00000  -0.00003   0.00000  -0.00003   2.63214
   R26        2.05020   0.00000   0.00001   0.00000   0.00001   2.05021
   R27        2.62755  -0.00000   0.00005   0.00000   0.00005   2.62760
   R28        2.05021   0.00000  -0.00000   0.00000  -0.00000   2.05021
   R29        2.04979   0.00000  -0.00000   0.00000  -0.00000   2.04978
   R30        2.63615   0.00002   0.00051   0.00000   0.00051   2.63666
   R31        2.62126  -0.00002  -0.00066   0.00000  -0.00066   2.62059
   R32        2.04986  -0.00000  -0.00002   0.00000  -0.00002   2.04984
   R33        2.63111  -0.00002  -0.00066   0.00000  -0.00066   2.63045
   R34        3.36655  -0.00001   0.00030   0.00000   0.00030   3.36685
   R35        2.62854   0.00002   0.00049   0.00000   0.00049   2.62903
   R36        2.05033   0.00000  -0.00000   0.00000  -0.00000   2.05033
   R37        2.63318  -0.00001  -0.00054   0.00000  -0.00054   2.63265
   R38        2.05166   0.00001  -0.00004   0.00000  -0.00004   2.05162
   R39        2.64194   0.00002   0.00050   0.00000   0.00050   2.64244
   R40        2.84307   0.00000  -0.00003   0.00000  -0.00003   2.84305
   R41        2.05241   0.00000   0.00005   0.00000   0.00005   2.05246
   R42        2.06380  -0.00002  -0.00009   0.00000  -0.00009   2.06370
   R43        2.06719   0.00003   0.00002   0.00000   0.00002   2.06722
   R44        2.06850  -0.00002   0.00009   0.00000   0.00009   2.06859
    A1        2.09118  -0.00000   0.00003   0.00000   0.00003   2.09121
    A2        2.10460  -0.00000  -0.00002   0.00000  -0.00002   2.10458
    A3        2.08740   0.00000  -0.00001   0.00000  -0.00001   2.08739
    A4        2.09372   0.00001  -0.00012   0.00000  -0.00012   2.09360
    A5        2.09592  -0.00001   0.00006   0.00000   0.00006   2.09598
    A6        2.09348  -0.00000   0.00006   0.00000   0.00006   2.09355
    A7        2.11987  -0.00004   0.00012   0.00000   0.00012   2.11998
    A8        2.10810   0.00002   0.00000   0.00000   0.00000   2.10811
    A9        2.05520   0.00002  -0.00012   0.00000  -0.00012   2.05509
   A10        2.04563   0.00002   0.00003   0.00000   0.00003   2.04566
   A11        2.08847   0.00014  -0.00020   0.00000  -0.00020   2.08827
   A12        2.14843  -0.00015   0.00022   0.00000   0.00022   2.14865
   A13        2.13597   0.00005  -0.00020   0.00000  -0.00020   2.13577
   A14        2.11299  -0.00013  -0.00026   0.00000  -0.00026   2.11273
   A15        2.03421   0.00008   0.00045   0.00000   0.00045   2.03466
   A16        2.07923  -0.00004   0.00016   0.00000   0.00016   2.07939
   A17        2.09816   0.00004  -0.00020   0.00000  -0.00020   2.09796
   A18        2.10577   0.00000   0.00004   0.00000   0.00004   2.10581
   A19        2.02639   0.00013   0.00272   0.00000   0.00272   2.02911
   A20        2.00545  -0.00009  -0.00011   0.00000  -0.00011   2.00533
   A21        2.04465   0.00004  -0.00008   0.00000  -0.00008   2.04457
   A22        2.23279   0.00006   0.00021   0.00000   0.00021   2.23300
   A23        2.18738  -0.00022  -0.00044   0.00000  -0.00044   2.18694
   A24        2.01760   0.00003  -0.00035   0.00000  -0.00035   2.01725
   A25        2.30886  -0.00010  -0.00158   0.00000  -0.00158   2.30728
   A26        1.95672   0.00006   0.00193   0.00000   0.00193   1.95866
   A27        2.11377   0.00006  -0.00035   0.00000  -0.00035   2.11342
   A28        2.10028  -0.00004   0.00031   0.00000   0.00031   2.10058
   A29        2.06887  -0.00002  -0.00000   0.00000  -0.00000   2.06886
   A30        2.10660   0.00001   0.00003   0.00000   0.00003   2.10663
   A31        2.08746  -0.00001  -0.00006   0.00000  -0.00006   2.08740
   A32        2.08907  -0.00000   0.00003   0.00000   0.00003   2.08910
   A33        2.10765   0.00001  -0.00003   0.00000  -0.00003   2.10762
   A34        2.08038  -0.00001   0.00009   0.00000   0.00009   2.08046
   A35        2.09513  -0.00001  -0.00005   0.00000  -0.00005   2.09508
   A36        2.09933   0.00000  -0.00001   0.00000  -0.00001   2.09932
   A37        2.08808   0.00000  -0.00002   0.00000  -0.00002   2.08806
   A38        2.09577  -0.00000   0.00003   0.00000   0.00003   2.09580
   A39        2.09804  -0.00000   0.00003   0.00000   0.00003   2.09807
   A40        2.08841   0.00000   0.00003   0.00000   0.00003   2.08844
   A41        2.09671   0.00000  -0.00006   0.00000  -0.00006   2.09665
   A42        2.08573  -0.00000  -0.00002   0.00000  -0.00002   2.08572
   A43        2.09796   0.00000  -0.00000   0.00000  -0.00000   2.09796
   A44        2.09948   0.00000   0.00002   0.00000   0.00002   2.09949
   A45        2.09363   0.00000  -0.00011   0.00000  -0.00011   2.09352
   A46        2.09682  -0.00000   0.00004   0.00000   0.00004   2.09686
   A47        2.09252  -0.00000   0.00006   0.00000   0.00006   2.09257
   A48        2.08280  -0.00000   0.00025   0.00000   0.00025   2.08305
   A49        2.14128   0.00001  -0.00178   0.00000  -0.00178   2.13950
   A50        2.05806  -0.00000   0.00161   0.00000   0.00161   2.05967
   A51        2.09660   0.00000  -0.00011   0.00000  -0.00011   2.09649
   A52        2.09792  -0.00000  -0.00015   0.00000  -0.00015   2.09777
   A53        2.08840  -0.00000   0.00024   0.00000   0.00024   2.08864
   A54        2.11581  -0.00000  -0.00016   0.00000  -0.00016   2.11565
   A55        2.07928   0.00000  -0.00001   0.00000  -0.00001   2.07927
   A56        2.08776   0.00000   0.00015   0.00000   0.00015   2.08791
   A57        2.05829  -0.00000   0.00025   0.00000   0.00025   2.05854
   A58        2.12047   0.00004   0.00101   0.00000   0.00101   2.12148
   A59        2.10433  -0.00004  -0.00128   0.00000  -0.00128   2.10305
   A60        2.11890   0.00000  -0.00014   0.00000  -0.00014   2.11875
   A61        2.07931   0.00000   0.00033   0.00000   0.00033   2.07964
   A62        2.08498  -0.00000  -0.00018   0.00000  -0.00018   2.08479
   A63        1.83151  -0.00027  -0.00383   0.00000  -0.00383   1.82768
   A64        1.94224   0.00001  -0.00001   0.00000  -0.00001   1.94223
   A65        1.93965  -0.00002   0.00023   0.00000   0.00023   1.93987
   A66        1.93257   0.00001  -0.00024   0.00000  -0.00024   1.93233
   A67        1.89020   0.00000   0.00041   0.00000   0.00041   1.89061
   A68        1.88334   0.00002  -0.00004   0.00000  -0.00004   1.88330
   A69        1.87335  -0.00002  -0.00036   0.00000  -0.00036   1.87299
    D1        0.01850   0.00000  -0.00012   0.00000  -0.00012   0.01838
    D2       -3.13498   0.00000   0.00011   0.00000   0.00011  -3.13487
    D3       -3.12584   0.00000  -0.00018   0.00000  -0.00018  -3.12602
    D4        0.00387  -0.00000   0.00004   0.00000   0.00004   0.00391
    D5       -0.00072  -0.00000  -0.00023   0.00000  -0.00023  -0.00095
    D6        3.13417   0.00000  -0.00059   0.00000  -0.00059   3.13358
    D7       -3.13959  -0.00000  -0.00017   0.00000  -0.00017  -3.13976
    D8       -0.00470   0.00001  -0.00053   0.00000  -0.00053  -0.00523
    D9       -0.00523  -0.00000   0.00019   0.00000   0.00019  -0.00504
   D10        3.13043   0.00000   0.00058   0.00000   0.00058   3.13101
   D11       -3.13496  -0.00000  -0.00003   0.00000  -0.00003  -3.13499
   D12        0.00070   0.00000   0.00036   0.00000   0.00036   0.00106
   D13       -0.02502  -0.00000   0.00008   0.00000   0.00008  -0.02495
   D14        3.07873   0.00001   0.00136   0.00000   0.00136   3.08008
   D15        3.12232  -0.00000  -0.00030   0.00000  -0.00030   3.12203
   D16       -0.05711   0.00001   0.00098   0.00000   0.00098  -0.05613
   D17        0.04371   0.00000  -0.00044   0.00000  -0.00044   0.04327
   D18       -3.09261   0.00001   0.00128   0.00000   0.00128  -3.09133
   D19       -3.05864  -0.00002  -0.00176   0.00000  -0.00176  -3.06040
   D20        0.08823  -0.00002  -0.00004   0.00000  -0.00004   0.08819
   D21       -2.78996  -0.00001  -0.00035   0.00000  -0.00035  -2.79031
   D22        0.32758  -0.00000   0.00001   0.00000   0.00001   0.32758
   D23        0.31146   0.00001   0.00100   0.00000   0.00100   0.31246
   D24       -2.85419   0.00002   0.00136   0.00000   0.00136  -2.85283
   D25       -0.03142   0.00000   0.00052   0.00000   0.00052  -0.03090
   D26        3.11691  -0.00001   0.00088   0.00000   0.00088   3.11779
   D27        3.10513  -0.00000  -0.00113   0.00000  -0.00113   3.10399
   D28       -0.02973  -0.00001  -0.00077   0.00000  -0.00077  -0.03050
   D29        2.60114  -0.00004   0.00015   0.00000   0.00015   2.60129
   D30       -0.53547  -0.00003   0.00177   0.00000   0.00177  -0.53370
   D31       -0.50594   0.00000  -0.00342   0.00000  -0.00342  -0.50936
   D32       -3.07802   0.00013   0.00392   0.00000   0.00392  -3.07411
   D33        0.06826   0.00010  -0.00022   0.00000  -0.00023   0.06803
   D34        2.24920  -0.00001  -0.00128   0.00000  -0.00128   2.24792
   D35       -0.86687  -0.00001   0.00068   0.00000   0.00068  -0.86619
   D36       -0.89613   0.00002   0.00203   0.00000   0.00203  -0.89411
   D37        2.27098   0.00002   0.00399   0.00000   0.00399   2.27497
   D38       -0.88804   0.00019  -0.00480   0.00000  -0.00480  -0.89285
   D39        2.25811   0.00016  -0.00883   0.00000  -0.00883   2.24928
   D40       -3.09723   0.00000   0.00204   0.00000   0.00204  -3.09519
   D41        0.03296   0.00000   0.00189   0.00000   0.00189   0.03484
   D42        0.01929   0.00000   0.00012   0.00000   0.00012   0.01941
   D43       -3.13371   0.00000  -0.00003   0.00000  -0.00004  -3.13375
   D44        3.10348  -0.00000  -0.00195   0.00000  -0.00195   3.10153
   D45       -0.04601  -0.00001  -0.00172   0.00000  -0.00172  -0.04773
   D46       -0.01324  -0.00000  -0.00003   0.00000  -0.00003  -0.01327
   D47        3.12046  -0.00000   0.00020   0.00000   0.00020   3.12066
   D48       -0.01372  -0.00000  -0.00000   0.00000  -0.00000  -0.01372
   D49        3.12750  -0.00000  -0.00012   0.00000  -0.00012   3.12737
   D50        3.13929  -0.00000   0.00015   0.00000   0.00015   3.13944
   D51       -0.00268  -0.00000   0.00003   0.00000   0.00003  -0.00265
   D52        0.00157   0.00000  -0.00016   0.00000  -0.00016   0.00141
   D53        3.13548   0.00000   0.00019   0.00000   0.00019   3.13567
   D54       -3.13205   0.00000  -0.00040   0.00000  -0.00040  -3.13246
   D55        0.00185   0.00000  -0.00005   0.00000  -0.00005   0.00181
   D56        0.00170   0.00000  -0.00020   0.00000  -0.00020   0.00150
   D57       -3.13327   0.00000  -0.00015   0.00000  -0.00015  -3.13342
   D58       -3.13952   0.00000  -0.00007   0.00000  -0.00007  -3.13959
   D59        0.00869   0.00000  -0.00003   0.00000  -0.00003   0.00867
   D60        0.00433  -0.00000   0.00028   0.00000   0.00028   0.00461
   D61        3.13930  -0.00000   0.00023   0.00000   0.00023   3.13953
   D62       -3.12954  -0.00000  -0.00008   0.00000  -0.00008  -3.12962
   D63        0.00543  -0.00000  -0.00012   0.00000  -0.00012   0.00530
   D64       -0.02143   0.00001  -0.00068   0.00000  -0.00068  -0.02211
   D65       -3.11293  -0.00002  -0.00255   0.00000  -0.00255  -3.11548
   D66       -3.14018   0.00001  -0.00024   0.00000  -0.00024  -3.14042
   D67        0.05151  -0.00001  -0.00211   0.00000  -0.00211   0.04940
   D68        0.01863  -0.00000   0.00002   0.00000   0.00002   0.01865
   D69       -3.12316   0.00000   0.00029   0.00000   0.00029  -3.12287
   D70        3.13744  -0.00001  -0.00042   0.00000  -0.00042   3.13702
   D71       -0.00436  -0.00000  -0.00015   0.00000  -0.00015  -0.00450
   D72        0.00306  -0.00000   0.00050   0.00000   0.00050   0.00356
   D73        3.11987  -0.00002  -0.00028   0.00000  -0.00028   3.11959
   D74        3.09694   0.00002   0.00218   0.00000   0.00218   3.09912
   D75       -0.06943   0.00000   0.00141   0.00000   0.00141  -0.06803
   D76       -0.60963   0.00007  -0.00942   0.00000  -0.00942  -0.61905
   D77        2.58139   0.00004  -0.01122   0.00000  -0.01122   2.57016
   D78        0.01879  -0.00000   0.00036   0.00000   0.00036   0.01915
   D79        3.13258  -0.00000  -0.00064   0.00000  -0.00064   3.13194
   D80       -3.09816   0.00001   0.00114   0.00000   0.00114  -3.09702
   D81        0.01564   0.00001   0.00014   0.00000   0.00014   0.01578
   D82       -0.02151   0.00000  -0.00100   0.00000  -0.00100  -0.02251
   D83        3.10466   0.00002  -0.00222   0.00000  -0.00222   3.10244
   D84       -3.13517   0.00001   0.00000   0.00000   0.00000  -3.13517
   D85       -0.00900   0.00002  -0.00121   0.00000  -0.00121  -0.01022
   D86        0.00279  -0.00000   0.00082   0.00000   0.00082   0.00360
   D87       -3.13860  -0.00001   0.00054   0.00000   0.00054  -3.13806
   D88       -3.12353  -0.00001   0.00200   0.00000   0.00200  -3.12153
   D89        0.01827  -0.00002   0.00172   0.00000   0.00172   0.01999
   D90        0.12297   0.00001   0.00107   0.00000   0.00107   0.12404
   D91        2.23110  -0.00000   0.00174   0.00000   0.00174   2.23284
   D92       -1.97169  -0.00003   0.00129   0.00000   0.00129  -1.97040
   D93       -3.03446   0.00002  -0.00016   0.00000  -0.00016  -3.03461
   D94       -0.92633   0.00001   0.00051   0.00000   0.00051  -0.92581
   D95        1.15407  -0.00002   0.00006   0.00000   0.00006   1.15413
         Item               Value     Threshold  Converged?
 Maximum Force            0.000270     0.000450     YES
 RMS     Force            0.000043     0.000300     YES
 Maximum Displacement     0.061421     0.001800     NO 
 RMS     Displacement     0.017374     0.001200     NO 
 Predicted change in Energy=-4.784384D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.338181   -3.012626    2.173332
      2          6           0       -2.693001   -2.737203    2.322123
      3          6           0       -3.375511   -2.053424    1.323937
      4          6           0       -2.730604   -1.624158    0.163365
      5          6           0       -1.366057   -1.882880    0.060344
      6          6           0       -0.666352   -2.582806    1.034587
      7          1           0       -0.798633   -3.558338    2.939639
      8          1           0       -3.220106   -3.065006    3.211628
      9          1           0       -4.433896   -1.840144    1.421535
     10          1           0        0.390341   -2.787393    0.915687
     11         53           0       -0.232558   -1.196165   -1.630534
     12          6           0       -3.540500   -0.944762   -0.947412
     13          8           0       -2.994836   -0.950788   -2.079153
     14          8           0       -4.651758   -0.483267   -0.637502
     15          6           0        1.821694   -0.723586   -1.264218
     16          6           0        2.320389   -0.285263   -0.098586
     17          6           0        3.777999    0.065357   -0.109076
     18          6           0        4.227784    1.299760    0.372781
     19          6           0        4.715683   -0.828297   -0.634180
     20          6           0        5.573491    1.638377    0.308881
     21          1           0        3.515764    2.003495    0.790763
     22          6           0        6.064775   -0.492072   -0.691553
     23          1           0        4.381597   -1.795796   -0.992586
     24          6           0        6.498534    0.743133   -0.223018
     25          1           0        5.901373    2.605424    0.675449
     26          1           0        6.778072   -1.201551   -1.097638
     27          1           0        7.550091    1.005826   -0.265347
     28          6           0        0.089338    1.944487    0.209016
     29          6           0        0.120837    0.961835    1.199042
     30          6           0       -0.995187    0.773783    2.009420
     31          6           0       -2.130161    1.557496    1.827410
     32          6           0       -2.187044    2.524304    0.825972
     33          6           0       -1.056084    2.703889    0.023496
     34          1           0        0.951405    2.101251   -0.430438
     35          1           0       -0.993136   -0.000025    2.769953
     36          1           0       -2.994803    1.391093    2.462537
     37          1           0       -1.072536    3.453302   -0.762481
     38         16           0        1.566875   -0.027019    1.523781
     39          6           0       -3.427994    3.341591    0.590323
     40          1           0       -4.176356    3.158072    1.364198
     41          1           0       -3.199789    4.411393    0.579378
     42          1           0       -3.876602    3.094257   -0.377061
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390516   0.000000
     3  C    2.406710   1.389154   0.000000
     4  C    2.811877   2.429098   1.395386   0.000000
     5  C    2.396210   2.757951   2.379844   1.392673   0.000000
     6  C    1.390265   2.406012   2.775520   2.437041   1.388753
     7  H    1.084500   2.155045   3.393458   3.896313   3.379271
     8  H    2.149987   1.084672   2.147283   3.406987   3.842591
     9  H    3.394608   2.155572   1.084063   2.128578   3.356531
    10  H    2.149462   3.389333   3.858370   3.414586   2.152833
    11  I    4.357904   4.904291   4.397948   3.105074   2.148363
    12  C    4.343422   3.823737   2.532860   1.533407   2.573682
    13  O    5.007924   4.759581   3.597463   2.356297   2.845902
    14  O    5.027747   4.204324   2.818057   2.373574   3.638919
    15  C    5.200121   6.107288   5.956338   4.855146   3.641454
    16  C    5.097573   6.083249   6.131333   5.231997   4.020886
    17  C    6.392078   7.459149   7.597069   6.729828   5.503239
    18  C    7.267642   8.245864   8.364128   7.550650   6.443436
    19  C    7.021586   8.201965   8.414426   7.531046   6.211447
    20  C    8.536933   9.567327   9.733672   8.923189   7.785779
    21  H    7.115739   7.960405   8.014520   7.250559   6.282484
    22  C    8.328536   9.530031   9.778498   8.909051   7.597168
    23  H    6.649779   7.869147   8.099714   7.207571   5.843952
    24  C    9.014561  10.152575  10.378370   9.535740   8.296266
    25  H    9.285326  10.252729  10.401249   9.626143   8.563806
    26  H    8.936039  10.185981  10.473059   9.601231   8.254210
    27  H   10.054675  11.208309  11.456597  10.620419   9.378081
    28  C    5.519901   5.841648   5.406617   4.548558   4.097439
    29  C    4.344458   4.781410   4.618640   3.986314   3.405861
    30  C    3.805444   3.912464   3.758846   3.488511   3.315765
    31  C    4.651119   4.359584   3.852677   3.640399   3.942406
    32  C    5.761383   5.493443   4.755629   4.236064   4.547908
    33  C    6.113912   6.129328   5.450038   4.642798   4.597378
    34  H    6.178475   6.653490   6.249908   5.271476   4.635169
    35  H    3.090433   3.253034   3.461664   3.528583   3.320571
    36  H    4.713892   4.141694   3.647745   3.801017   4.375185
    37  H    7.106180   7.103735   6.323042   5.420976   5.407220
    38  S    4.216055   5.111652   5.345412   4.782249   3.766691
    39  C    6.873814   6.363261   5.444918   5.032625   5.641592
    40  H    6.840135   6.154041   5.272822   5.138280   5.916841
    41  H    7.818077   7.375393   6.509923   6.068037   6.576460
    42  H    7.088167   6.533945   5.444548   4.885572   5.591605
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144384   0.000000
     8  H    3.390233   2.486139   0.000000
     9  H    3.859489   4.297903   2.485559   0.000000
    10  H    1.082863   2.470707   4.287626   4.942309   0.000000
    11  I    3.035427   5.175595   5.988701   5.232693   3.066472
    12  C    3.856454   5.427502   4.679284   2.685475   4.724187
    13  O    4.216716   6.067198   5.702019   3.888015   4.878689
    14  O    4.804935   6.090860   4.850856   2.475523   5.757096
    15  C    3.864140   5.707394   7.136890   6.898723   3.325667
    16  C    3.934896   5.447213   7.027202   7.095688   3.318809
    17  C    5.298395   6.585695   8.354622   8.567900   4.545828
    18  C    6.282108   7.446794   9.087425   9.272733   5.632543
    19  C    5.901642   7.115685   9.097793   9.432104   4.994870
    20  C    7.568400   8.633116  10.386294  10.652976   6.842566
    21  H    6.211578   7.359733   8.770532   8.852600   5.721581
    22  C    7.256639   8.348288  10.395375  10.793726   6.328580
    23  H    5.496417   6.738228   8.779077   9.140178   4.533751
    24  C    7.998689   9.041775  10.988661  11.353232   7.146418
    25  H    8.377454   9.381289  11.035731  11.275526   7.714381
    26  H    7.865984   8.902837  11.045624  11.509225   6.882695
    27  H    9.059694  10.040155  12.027393  12.432259   8.188124
    28  C    4.663584   6.206921   6.712906   6.021069   4.793816
    29  C    3.634721   4.930220   5.606055   5.352213   3.769567
    30  C    3.510715   4.435224   4.596941   4.359236   3.974659
    31  C    4.462444   5.402016   4.946874   4.125032   5.105118
    32  C    5.332785   6.587397   6.164329   4.944839   5.904666
    33  C    5.396604   6.912717   6.937386   5.832012   5.748246
    34  H    5.167575   6.815497   7.573398   6.925739   5.101538
    35  H    3.128744   3.567662   3.814260   4.128328   3.622393
    36  H    4.822094   5.435775   4.524236   3.687216   5.595685
    37  H    6.311025   7.933714   7.930570   6.639973   6.625899
    38  S    3.429091   4.480011   5.915521   6.269540   3.061646
    39  C    6.551528   7.748668   6.925239   5.343513   7.228416
    40  H    6.736946   7.681223   6.561562   5.005174   7.510288
    41  H    7.452807   8.651762   7.926265   6.427593   8.051376
    42  H    6.672893   8.045583   7.158645   5.281461   7.380502
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387084   0.000000
    13  O    2.809208   1.256432   0.000000
    14  O    4.585157   1.242544   2.245511   0.000000
    15  C    2.139503   5.376097   4.890266   6.508157   0.000000
    16  C    3.113543   5.958647   5.711146   6.995746   1.341463
    17  C    4.471111   7.435292   7.126362   8.464102   2.404976
    18  C    5.489769   8.193109   7.952558   9.112964   3.544427
    19  C    5.060942   8.262943   7.845703   9.373793   2.963626
    20  C    6.745826   9.555926   9.264055  10.485835   4.704199
    21  H    5.490940   7.842470   7.704033   8.656347   3.811796
    22  C    6.405766   9.619340   9.176732  10.716673   4.287806
    23  H    4.696484   7.967805   7.503761   9.135114   2.788641
    24  C    7.144898  10.205682   9.820319  11.225188   5.010807
    25  H    7.575932  10.216970   9.968802  11.073953   5.611452
    26  H    7.030856  10.322860   9.825273  11.461617   4.982156
    27  H    8.202568  11.281455  10.877211  12.298009   6.066559
    28  C    3.653937   4.781298   4.809413   5.393382   3.505722
    29  C    3.576081   4.652716   4.910408   5.314026   3.435289
    30  C    4.208511   4.263200   4.867152   4.685817   4.570956
    31  C    4.810501   3.993744   4.722328   4.074182   5.511683
    32  C    4.867887   4.124458   4.600928   4.154762   5.566656
    33  C    4.315604   4.519695   4.640750   4.850129   4.656973
    34  H    3.703370   5.451850   5.254143   6.173981   3.071204
    35  H    4.623149   4.604389   5.331470   5.022926   4.972056
    36  H    5.574687   4.169144   5.109927   3.983588   6.446644
    37  H    4.803813   5.046585   4.982457   5.321938   5.106339
    38  S    3.815044   5.747550   5.885889   6.599296   2.884974
    39  C    5.977814   4.555230   5.073288   4.199368   6.893781
    40  H    6.594038   4.751958   5.489570   4.182363   7.612650
    41  H    6.718101   5.579925   5.988554   5.248495   7.414995
    42  H    5.766972   4.092914   4.476273   3.669792   6.916180
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499223   0.000000
    18  C    2.524409   1.399373   0.000000
    19  C    2.513798   1.397713   2.404297   0.000000
    20  C    3.801196   2.423402   1.389127   2.776631   0.000000
    21  H    2.730984   2.152872   1.084861   3.389589   2.144706
    22  C    3.796684   2.424738   2.778130   1.391542   2.404380
    23  H    2.707309   2.146814   3.386791   1.084492   3.861084
    24  C    4.304646   2.806007   2.412699   2.411846   1.392868
    25  H    4.666760   3.402373   2.144124   3.861532   1.084923
    26  H    4.659252   3.403344   3.862985   2.146523   3.390354
    27  H    5.389295   3.890705   3.395781   3.396162   2.153325
    28  C    3.169225   4.151931   4.191566   5.459155   5.493598
    29  C    2.842027   3.986186   4.202846   5.260977   5.566106
    30  C    4.069191   5.270028   5.498606   6.493791   6.840095
    31  C    5.187737   6.393966   6.527314   7.656174   7.852307
    32  C    5.391236   6.519392   6.546366   7.811505   7.828037
    33  C    4.511153   5.508882   5.478397   6.798688   6.720716
    34  H    2.771226   3.498253   3.467306   4.774259   4.703672
    35  H    4.391961   5.572864   5.890151   6.698116   7.201516
    36  H    6.133578   7.364890   7.519387   8.600403   8.838272
    37  H    5.092108   5.952545   5.832662   7.200835   6.972191
    38  S    1.807359   2.750240   3.188351   3.900491   4.505829
    39  C    6.831733   7.946648   7.926370   9.230756   9.165527
    40  H    7.496932   8.660669   8.664052   9.947512   9.923844
    41  H    7.279462   8.249335   8.055668   9.569836   9.205066
    42  H    7.064092   8.236441   8.334480   9.448804   9.586155
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862975   0.000000
    23  H    4.285395   2.150211   0.000000
    24  C    3.393108   1.390469   3.394085   0.000000
    25  H    2.463077   3.389673   4.945988   2.152202   0.000000
    26  H    4.947831   1.084922   2.471287   2.150557   4.290163
    27  H    4.287949   2.152095   4.291540   1.084699   2.482355
    28  C    3.475962   6.515650   5.818681   6.535113   5.868062
    29  C    3.574532   6.404576   5.528276   6.537974   6.032423
    30  C    4.831770   7.664249   6.672674   7.819244   7.259265
    31  C    5.757605   8.814924   7.848562   8.906279   8.181118
    32  C    5.726649   8.915937   8.069539   8.928170   8.090225
    33  C    4.688394   7.837863   7.130775   7.808814   6.988630
    34  H    2.841976   5.739344   5.221992   5.714731   5.096996
    35  H    5.316151   7.876436   6.802150   8.101560   7.662217
    36  H    6.749618   9.776019   8.746737   9.887138   9.154793
    37  H    5.056383   8.155502   7.573212   8.059599   7.170910
    38  S    2.908345   5.035383   4.169332   5.288260   5.141721
    39  C    7.074352  10.317600   9.480932  10.293176   9.358754
    40  H    7.799396  11.064829  10.165323  11.059134  10.116344
    41  H    7.137318  10.558948   9.923592  10.399877   9.279111
    42  H    7.563111  10.573157   9.617137  10.639312   9.846600
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482183   0.000000
    28  C    7.506268   7.534517   0.000000
    29  C    7.367072   7.572331   1.395259   0.000000
    30  C    8.601123   8.845914   2.405867   1.391972   0.000000
    31  C    9.773682   9.919236   2.774010   2.411773   1.391222
    32  C    9.897251   9.915067   2.428732   2.811904   2.425983
    33  C    8.825157   8.776850   1.386759   2.408692   2.770002
    34  H    6.730803   6.691030   1.084728   2.154835   3.391799
    35  H    8.763196   9.122035   3.392827   2.152643   1.084986
    36  H   10.719409  10.898834   3.859602   3.389379   2.141226
    37  H    9.133019   8.977025   2.137821   3.388084   3.856065
    38  S    5.950457   6.329820   2.792590   1.781661   2.727874
    39  C   11.298369  11.256391   3.803804   4.316014   3.811302
    40  H   12.044353  12.033169   4.582944   4.828726   4.027527
    41  H   11.570446  11.308023   4.128093   4.828041   4.487482
    42  H   11.510659  11.616512   4.170628   4.796961   4.402549
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393137   0.000000
    33  C    2.392062   1.398317   0.000000
    34  H    3.858703   3.406964   2.144584   0.000000
    35  H    2.146412   3.402457   3.854625   4.294078   0.000000
    36  H    1.085672   2.148252   3.380974   4.944308   2.456905
    37  H    3.379376   2.151360   1.086118   2.456548   4.940634
    38  S    4.033727   4.592178   4.072914   2.954202   2.847338
    39  C    2.529377   1.504475   2.520698   4.664712   4.673940
    40  H    2.638811   2.156087   3.426348   5.534575   4.699214
    41  H    3.293389   2.155821   2.796434   4.856840   5.397086
    42  H    3.204900   2.150986   2.875440   4.929357   5.271874
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283522   0.000000
    38  S    4.868389   4.930123   0.000000
    39  C    2.738117   2.718592   6.096524   0.000000
    40  H    2.392620   3.774073   6.569244   1.092065   0.000000
    41  H    3.565182   2.691418   6.581222   1.093925   1.772128
    42  H    3.426610   2.853112   6.556448   1.094649   1.768024
                   41         42
    41  H    0.000000
    42  H    1.762866   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.792029   -1.639946    2.902567
      2          6           0       -3.115011   -1.217857    2.831209
      3          6           0       -3.670805   -0.882522    1.603043
      4          6           0       -2.927919   -0.952417    0.423917
      5          6           0       -1.595705   -1.343396    0.532897
      6          6           0       -1.023410   -1.703750    1.745851
      7          1           0       -1.352103   -1.917999    3.854035
      8          1           0       -3.716853   -1.160440    3.731767
      9          1           0       -4.703616   -0.561208    1.530580
     10          1           0        0.009689   -2.024465    1.795254
     11         53           0       -0.314222   -1.404343   -1.190342
     12          6           0       -3.605215   -0.650872   -0.918349
     13          8           0       -3.009068   -1.107017   -1.925901
     14          8           0       -4.674157   -0.018310   -0.884499
     15          6           0        1.758707   -1.004543   -0.843070
     16          6           0        2.244451   -0.221078    0.131485
     17          6           0        3.730084   -0.019977    0.120368
     18          6           0        4.286021    1.263129    0.173448
     19          6           0        4.590658   -1.117054    0.023231
     20          6           0        5.661835    1.443254    0.107390
     21          1           0        3.634322    2.126463    0.256320
     22          6           0        5.969259   -0.937100   -0.035617
     23          1           0        4.172308   -2.117363    0.001133
     24          6           0        6.510014    0.343315    0.003418
     25          1           0        6.073579    2.446580    0.136739
     26          1           0        6.621031   -1.801622   -0.105269
     27          1           0        7.584524    0.485015   -0.040440
     28          6           0        0.253708    2.148282   -0.551937
     29          6           0        0.131305    1.586213    0.719221
     30          6           0       -1.036482    1.794252    1.447630
     31          6           0       -2.070460    2.552345    0.907553
     32          6           0       -1.974413    3.097705   -0.370801
     33          6           0       -0.793087    2.883380   -1.087616
     34          1           0        1.157650    1.993457   -1.131207
     35          1           0       -1.154539    1.346700    2.428932
     36          1           0       -2.977785    2.696872    1.485961
     37          1           0       -0.690718    3.300332   -2.085274
     38         16           0        1.445198    0.662562    1.490499
     39          6           0       -3.107415    3.876635   -0.981556
     40          1           0       -3.907847    4.045243   -0.258031
     41          1           0       -2.765281    4.848665   -1.348672
     42          1           0       -3.532516    3.337598   -1.834189
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2616380           0.1130321           0.1021600
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.3245298209 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.2875837420 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.2822109906 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.58D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999966   -0.008074    0.000557    0.001690 Ang=  -0.95 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38427723.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   1514.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.93D-15 for   2407   2304.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   3570.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.01D-15 for   2994   2392.
 Error on total polarization charges =  0.06469
 SCF Done:  E(RwB97XD) =  -8316.25176332     A.U. after   15 cycles
            NFock= 15  Conv=0.34D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000018134   -0.000014543    0.000000661
      2        6           0.000016452   -0.000000354   -0.000004731
      3        6           0.000012722    0.000005532   -0.000009935
      4        6          -0.000036705   -0.000045814   -0.000011025
      5        6          -0.000002207    0.000046436   -0.000013442
      6        6           0.000037668    0.000054287   -0.000009045
      7        1          -0.000002502    0.000002278    0.000000183
      8        1           0.000000256   -0.000000841   -0.000003421
      9        1          -0.000002034   -0.000004667   -0.000012959
     10        1           0.000028947    0.000004236   -0.000019690
     11       53          -0.000034357    0.000015188    0.000028511
     12        6           0.000027977    0.000065249    0.000034362
     13        8           0.000015397   -0.000011283    0.000010045
     14        8          -0.000035666    0.000050460   -0.000043414
     15        6          -0.000022512   -0.000037107   -0.000069624
     16        6           0.000021914   -0.000025264    0.000014152
     17        6          -0.000013610    0.000015490   -0.000007971
     18        6           0.000019744   -0.000010844    0.000011547
     19        6           0.000001787    0.000002312    0.000001778
     20        6          -0.000005324    0.000001459    0.000012237
     21        1           0.000001615    0.000003080   -0.000001580
     22        6           0.000010801    0.000006274    0.000001125
     23        1          -0.000005874    0.000002861    0.000005543
     24        6           0.000004645   -0.000011305   -0.000004182
     25        1           0.000003590   -0.000003045    0.000002065
     26        1           0.000002097   -0.000004445    0.000001781
     27        1           0.000002186   -0.000004088    0.000001847
     28        6           0.000011706   -0.000072441    0.000043593
     29        6           0.000059017    0.000043131   -0.000063391
     30        6          -0.000058602    0.000093176    0.000040548
     31        6           0.000019931   -0.000042489    0.000042333
     32        6           0.000083529    0.000002315   -0.000200991
     33        6          -0.000065101    0.000049850    0.000040247
     34        1           0.000000469   -0.000020160   -0.000015875
     35        1          -0.000012315   -0.000006019    0.000011001
     36        1          -0.000020460   -0.000009440   -0.000003570
     37        1           0.000002882   -0.000025805   -0.000002654
     38       16          -0.000000532   -0.000061987    0.000061560
     39        6          -0.000088072   -0.000126292    0.000055274
     40        1          -0.000008305    0.000043001    0.000028620
     41        1           0.000019078    0.000015745    0.000024387
     42        1           0.000027899    0.000015873    0.000024100
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000200991 RMS     0.000036695

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000413420 RMS     0.000079318
 Search for a local minimum.
 Step number  37 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
 DE= -3.94D-06 DEPred=-4.78D-06 R= 8.24D-01
 TightC=F SS=  1.41D+00  RLast= 2.20D-02 DXNew= 8.4090D-02 6.5949D-02
 Trust test= 8.24D-01 RLast= 2.20D-02 DXMaxT set to 6.59D-02
 ITU=  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0
 ITU=  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00010   0.00517   0.00712   0.00941   0.01232
     Eigenvalues ---    0.01684   0.01704   0.01756   0.01763   0.01786
     Eigenvalues ---    0.01846   0.01877   0.01896   0.02038   0.02090
     Eigenvalues ---    0.02177   0.02319   0.02328   0.02413   0.02435
     Eigenvalues ---    0.02517   0.02547   0.02634   0.02708   0.02736
     Eigenvalues ---    0.02759   0.02824   0.02874   0.02915   0.02944
     Eigenvalues ---    0.02957   0.03365   0.04384   0.05607   0.05956
     Eigenvalues ---    0.06542   0.08760   0.10542   0.10696   0.11140
     Eigenvalues ---    0.11152   0.11175   0.11386   0.11588   0.11816
     Eigenvalues ---    0.12127   0.12192   0.12233   0.12247   0.12469
     Eigenvalues ---    0.12549   0.12652   0.13004   0.13667   0.14374
     Eigenvalues ---    0.14816   0.16032   0.17233   0.17918   0.18654
     Eigenvalues ---    0.18742   0.19206   0.19228   0.19396   0.19471
     Eigenvalues ---    0.19584   0.19604   0.19730   0.20561   0.21044
     Eigenvalues ---    0.21807   0.23539   0.24721   0.26283   0.27244
     Eigenvalues ---    0.28250   0.28829   0.29217   0.31575   0.32643
     Eigenvalues ---    0.33050   0.33354   0.34238   0.34684   0.35553
     Eigenvalues ---    0.35998   0.36033   0.36100   0.36155   0.36172
     Eigenvalues ---    0.36240   0.36248   0.36274   0.36328   0.36378
     Eigenvalues ---    0.36476   0.36984   0.37514   0.40009   0.40588
     Eigenvalues ---    0.42280   0.42549   0.42714   0.42957   0.43118
     Eigenvalues ---    0.47309   0.47524   0.47765   0.47791   0.48032
     Eigenvalues ---    0.48197   0.51635   0.51693   0.51750   0.54741
     Eigenvalues ---    0.57427   0.70297   0.78746   0.97933   3.67458
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    37   36   35   34   33   32   31   30   29   28
 RFO step:  Lambda=-1.32951840D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 RFO-DIIS uses    8 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did    12 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.38752    0.00000    0.00000    0.05297    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.55951    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00676418 RMS(Int)=  0.00000798
 Iteration  2 RMS(Cart)=  0.00001810 RMS(Int)=  0.00000005
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000005
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62769   0.00001  -0.00002   0.00000  -0.00002   2.62768
    R2        2.62722   0.00001   0.00003   0.00000   0.00003   2.62725
    R3        2.04941   0.00000   0.00000   0.00000   0.00000   2.04941
    R4        2.62512   0.00003  -0.00000   0.00000  -0.00000   2.62512
    R5        2.04973  -0.00000   0.00000   0.00000   0.00000   2.04973
    R6        2.63690  -0.00002   0.00002   0.00000   0.00002   2.63692
    R7        2.04858  -0.00000   0.00000   0.00000   0.00000   2.04858
    R8        2.63177  -0.00002   0.00008   0.00000   0.00008   2.63185
    R9        2.89772   0.00003   0.00008   0.00000   0.00008   2.89780
   R10        2.62436  -0.00003  -0.00001   0.00000  -0.00001   2.62436
   R11        4.05982  -0.00010   0.00034   0.00000   0.00034   4.06016
   R12        2.04632   0.00003  -0.00001   0.00000  -0.00001   2.04630
   R13        4.04307  -0.00006   0.00043   0.00000   0.00043   4.04350
   R14        2.37431  -0.00000  -0.00002   0.00000  -0.00002   2.37429
   R15        2.34807   0.00004   0.00008   0.00000   0.00008   2.34815
   R16        2.53500   0.00003  -0.00003   0.00000  -0.00003   2.53496
   R17        2.83312   0.00002  -0.00007   0.00000  -0.00007   2.83305
   R18        3.41541   0.00005   0.00013   0.00000   0.00013   3.41554
   R19        2.64443   0.00001   0.00001   0.00000   0.00001   2.64444
   R20        2.64129  -0.00000   0.00001   0.00000   0.00001   2.64130
   R21        2.62507   0.00000  -0.00000   0.00000  -0.00000   2.62507
   R22        2.05009   0.00000  -0.00001   0.00000  -0.00001   2.05008
   R23        2.62963   0.00001   0.00000   0.00000   0.00000   2.62963
   R24        2.04939  -0.00000   0.00000   0.00000   0.00000   2.04939
   R25        2.63214   0.00000  -0.00001   0.00000  -0.00001   2.63213
   R26        2.05021   0.00000   0.00000   0.00000   0.00000   2.05021
   R27        2.62760  -0.00001   0.00002   0.00000   0.00002   2.62763
   R28        2.05021   0.00000  -0.00000   0.00000  -0.00000   2.05021
   R29        2.04978   0.00000  -0.00000   0.00000  -0.00000   2.04978
   R30        2.63666  -0.00004   0.00019   0.00000   0.00019   2.63685
   R31        2.62059   0.00009  -0.00025   0.00000  -0.00025   2.62035
   R32        2.04984   0.00001  -0.00001   0.00000  -0.00001   2.04983
   R33        2.63045   0.00005  -0.00025   0.00000  -0.00025   2.63020
   R34        3.36685   0.00001   0.00014   0.00000   0.00014   3.36700
   R35        2.62903  -0.00011   0.00018   0.00000   0.00018   2.62921
   R36        2.05033   0.00001  -0.00000   0.00000  -0.00000   2.05032
   R37        2.63265  -0.00002  -0.00021   0.00000  -0.00021   2.63244
   R38        2.05162   0.00002  -0.00001   0.00000  -0.00001   2.05161
   R39        2.64244  -0.00001   0.00019   0.00000   0.00019   2.64262
   R40        2.84305  -0.00000  -0.00001   0.00000  -0.00001   2.84304
   R41        2.05246  -0.00001   0.00002   0.00000   0.00002   2.05248
   R42        2.06370   0.00002  -0.00003   0.00000  -0.00003   2.06368
   R43        2.06722   0.00002   0.00000   0.00000   0.00000   2.06722
   R44        2.06859  -0.00003   0.00003   0.00000   0.00003   2.06862
    A1        2.09121  -0.00001   0.00001   0.00000   0.00001   2.09122
    A2        2.10458   0.00000  -0.00000   0.00000  -0.00000   2.10458
    A3        2.08739   0.00001  -0.00001   0.00000  -0.00001   2.08738
    A4        2.09360   0.00002  -0.00006   0.00000  -0.00006   2.09354
    A5        2.09598  -0.00001   0.00003   0.00000   0.00003   2.09602
    A6        2.09355  -0.00001   0.00002   0.00000   0.00002   2.09357
    A7        2.11998  -0.00002   0.00006   0.00000   0.00006   2.12004
    A8        2.10811   0.00001   0.00001   0.00000   0.00001   2.10811
    A9        2.05509   0.00000  -0.00007   0.00000  -0.00007   2.05502
   A10        2.04566  -0.00002   0.00002   0.00000   0.00002   2.04568
   A11        2.08827   0.00012  -0.00009   0.00000  -0.00009   2.08818
   A12        2.14865  -0.00010   0.00009   0.00000   0.00009   2.14874
   A13        2.13577   0.00007  -0.00011   0.00000  -0.00011   2.13567
   A14        2.11273  -0.00006  -0.00009   0.00000  -0.00009   2.11265
   A15        2.03466  -0.00001   0.00019   0.00000   0.00019   2.03485
   A16        2.07939  -0.00004   0.00009   0.00000   0.00009   2.07948
   A17        2.09796   0.00004  -0.00009   0.00000  -0.00009   2.09787
   A18        2.10581   0.00001   0.00000   0.00000   0.00000   2.10581
   A19        2.02911  -0.00015   0.00108   0.00000   0.00108   2.03019
   A20        2.00533  -0.00009  -0.00005   0.00000  -0.00005   2.00528
   A21        2.04457   0.00011  -0.00002   0.00000  -0.00002   2.04456
   A22        2.23300  -0.00003   0.00007   0.00000   0.00007   2.23307
   A23        2.18694  -0.00036  -0.00018   0.00000  -0.00018   2.18676
   A24        2.01725   0.00010  -0.00012   0.00000  -0.00012   2.01714
   A25        2.30728  -0.00012  -0.00062   0.00000  -0.00062   2.30666
   A26        1.95866   0.00002   0.00073   0.00000   0.00073   1.95939
   A27        2.11342   0.00001  -0.00013   0.00000  -0.00013   2.11329
   A28        2.10058   0.00000   0.00012   0.00000   0.00012   2.10070
   A29        2.06886  -0.00002  -0.00001   0.00000  -0.00001   2.06886
   A30        2.10663   0.00001   0.00001   0.00000   0.00001   2.10664
   A31        2.08740  -0.00000  -0.00002   0.00000  -0.00002   2.08738
   A32        2.08910  -0.00001   0.00001   0.00000   0.00001   2.08911
   A33        2.10762   0.00001  -0.00001   0.00000  -0.00001   2.10761
   A34        2.08046  -0.00001   0.00003   0.00000   0.00003   2.08049
   A35        2.09508   0.00000  -0.00002   0.00000  -0.00002   2.09506
   A36        2.09932   0.00000  -0.00000   0.00000  -0.00000   2.09932
   A37        2.08806   0.00000  -0.00001   0.00000  -0.00001   2.08805
   A38        2.09580  -0.00000   0.00001   0.00000   0.00001   2.09581
   A39        2.09807   0.00000   0.00001   0.00000   0.00001   2.09808
   A40        2.08844   0.00000   0.00001   0.00000   0.00001   2.08845
   A41        2.09665  -0.00000  -0.00002   0.00000  -0.00002   2.09662
   A42        2.08572  -0.00000  -0.00001   0.00000  -0.00001   2.08571
   A43        2.09796   0.00000  -0.00000   0.00000  -0.00000   2.09796
   A44        2.09949   0.00000   0.00001   0.00000   0.00001   2.09950
   A45        2.09352  -0.00002  -0.00004   0.00000  -0.00004   2.09348
   A46        2.09686   0.00001   0.00003   0.00000   0.00003   2.09689
   A47        2.09257   0.00002   0.00001   0.00000   0.00001   2.09258
   A48        2.08305  -0.00002   0.00008   0.00000   0.00008   2.08313
   A49        2.13950   0.00018  -0.00063   0.00000  -0.00063   2.13887
   A50        2.05967  -0.00016   0.00058   0.00000   0.00058   2.06025
   A51        2.09649   0.00004  -0.00002   0.00000  -0.00002   2.09647
   A52        2.09777  -0.00001  -0.00007   0.00000  -0.00007   2.09770
   A53        2.08864  -0.00004   0.00009   0.00000   0.00009   2.08873
   A54        2.11565  -0.00001  -0.00007   0.00000  -0.00007   2.11558
   A55        2.07927   0.00001   0.00000   0.00000   0.00000   2.07927
   A56        2.08791  -0.00000   0.00006   0.00000   0.00006   2.08797
   A57        2.05854   0.00001   0.00009   0.00000   0.00009   2.05863
   A58        2.12148  -0.00017   0.00036   0.00000   0.00036   2.12184
   A59        2.10305   0.00016  -0.00046   0.00000  -0.00046   2.10258
   A60        2.11875  -0.00001  -0.00005   0.00000  -0.00005   2.11870
   A61        2.07964  -0.00000   0.00012   0.00000   0.00012   2.07976
   A62        2.08479   0.00001  -0.00007   0.00000  -0.00007   2.08473
   A63        1.82768   0.00003  -0.00145   0.00000  -0.00145   1.82623
   A64        1.94223   0.00004  -0.00005   0.00000  -0.00005   1.94218
   A65        1.93987  -0.00004   0.00013   0.00000   0.00013   1.94000
   A66        1.93233  -0.00000  -0.00010   0.00000  -0.00010   1.93223
   A67        1.89061  -0.00002   0.00016   0.00000   0.00016   1.89077
   A68        1.88330   0.00001  -0.00005   0.00000  -0.00005   1.88324
   A69        1.87299   0.00001  -0.00008   0.00000  -0.00008   1.87291
    D1        0.01838  -0.00001  -0.00011   0.00000  -0.00011   0.01827
    D2       -3.13487   0.00000   0.00002   0.00000   0.00002  -3.13485
    D3       -3.12602  -0.00001  -0.00012   0.00000  -0.00012  -3.12614
    D4        0.00391  -0.00000   0.00001   0.00000   0.00001   0.00392
    D5       -0.00095  -0.00001  -0.00008   0.00000  -0.00008  -0.00103
    D6        3.13358  -0.00000  -0.00019   0.00000  -0.00019   3.13339
    D7       -3.13976  -0.00000  -0.00007   0.00000  -0.00007  -3.13983
    D8       -0.00523   0.00000  -0.00018   0.00000  -0.00018  -0.00541
    D9       -0.00504   0.00001   0.00014   0.00000   0.00014  -0.00490
   D10        3.13101   0.00001   0.00029   0.00000   0.00029   3.13130
   D11       -3.13499  -0.00000   0.00000   0.00000   0.00000  -3.13499
   D12        0.00106   0.00000   0.00016   0.00000   0.00016   0.00122
   D13       -0.02495   0.00001   0.00003   0.00000   0.00003  -0.02492
   D14        3.08008   0.00003   0.00069   0.00000   0.00069   3.08077
   D15        3.12203   0.00001  -0.00012   0.00000  -0.00012   3.12191
   D16       -0.05613   0.00003   0.00053   0.00000   0.00053  -0.05559
   D17        0.04327  -0.00002  -0.00024   0.00000  -0.00024   0.04303
   D18       -3.09133   0.00001   0.00024   0.00000   0.00024  -3.09109
   D19       -3.06040  -0.00005  -0.00091   0.00000  -0.00091  -3.06131
   D20        0.08819  -0.00002  -0.00043   0.00000  -0.00043   0.08776
   D21       -2.79031  -0.00001  -0.00009   0.00000  -0.00009  -2.79040
   D22        0.32758   0.00000   0.00004   0.00000   0.00004   0.32762
   D23        0.31246   0.00002   0.00060   0.00000   0.00060   0.31307
   D24       -2.85283   0.00003   0.00073   0.00000   0.00073  -2.85210
   D25       -0.03090   0.00002   0.00026   0.00000   0.00026  -0.03064
   D26        3.11779   0.00002   0.00037   0.00000   0.00037   3.11816
   D27        3.10399  -0.00001  -0.00020   0.00000  -0.00020   3.10380
   D28       -0.03050  -0.00001  -0.00009   0.00000  -0.00009  -0.03059
   D29        2.60129  -0.00005   0.00033   0.00000   0.00033   2.60162
   D30       -0.53370  -0.00002   0.00078   0.00000   0.00078  -0.53292
   D31       -0.50936   0.00039  -0.00139   0.00000  -0.00139  -0.51075
   D32       -3.07411   0.00041   0.00158   0.00000   0.00158  -3.07253
   D33        0.06803   0.00040  -0.00001   0.00000  -0.00001   0.06802
   D34        2.24792  -0.00001  -0.00048   0.00000  -0.00048   2.24744
   D35       -0.86619  -0.00002   0.00028   0.00000   0.00028  -0.86591
   D36       -0.89411   0.00000   0.00079   0.00000   0.00079  -0.89332
   D37        2.27497  -0.00001   0.00155   0.00000   0.00155   2.27652
   D38       -0.89285   0.00041  -0.00190   0.00000  -0.00190  -0.89475
   D39        2.24928   0.00041  -0.00345   0.00000  -0.00345   2.24582
   D40       -3.09519  -0.00001   0.00080   0.00000   0.00080  -3.09439
   D41        0.03484  -0.00001   0.00072   0.00000   0.00072   0.03557
   D42        0.01941   0.00000   0.00005   0.00000   0.00005   0.01946
   D43       -3.13375  -0.00000  -0.00002   0.00000  -0.00002  -3.13377
   D44        3.10153   0.00001  -0.00076   0.00000  -0.00076   3.10077
   D45       -0.04773   0.00000  -0.00067   0.00000  -0.00067  -0.04839
   D46       -0.01327  -0.00000  -0.00002   0.00000  -0.00002  -0.01329
   D47        3.12066  -0.00001   0.00008   0.00000   0.00008   3.12074
   D48       -0.01372  -0.00000  -0.00000   0.00000  -0.00000  -0.01373
   D49        3.12737  -0.00000  -0.00005   0.00000  -0.00005   3.12732
   D50        3.13944   0.00000   0.00007   0.00000   0.00007   3.13951
   D51       -0.00265   0.00000   0.00002   0.00000   0.00002  -0.00262
   D52        0.00141  -0.00000  -0.00007   0.00000  -0.00007   0.00134
   D53        3.13567  -0.00000   0.00008   0.00000   0.00008   3.13575
   D54       -3.13246   0.00000  -0.00017   0.00000  -0.00017  -3.13262
   D55        0.00181   0.00000  -0.00002   0.00000  -0.00002   0.00178
   D56        0.00150  -0.00000  -0.00008   0.00000  -0.00008   0.00142
   D57       -3.13342   0.00000  -0.00006   0.00000  -0.00006  -3.13349
   D58       -3.13959   0.00000  -0.00003   0.00000  -0.00003  -3.13963
   D59        0.00867   0.00000  -0.00002   0.00000  -0.00002   0.00865
   D60        0.00461   0.00000   0.00012   0.00000   0.00012   0.00473
   D61        3.13953   0.00000   0.00010   0.00000   0.00010   3.13963
   D62       -3.12962   0.00000  -0.00003   0.00000  -0.00003  -3.12964
   D63        0.00530   0.00000  -0.00004   0.00000  -0.00004   0.00526
   D64       -0.02211  -0.00001  -0.00026   0.00000  -0.00026  -0.02238
   D65       -3.11548  -0.00009  -0.00098   0.00000  -0.00098  -3.11646
   D66       -3.14042   0.00003  -0.00009   0.00000  -0.00009  -3.14052
   D67        0.04940  -0.00005  -0.00081   0.00000  -0.00081   0.04859
   D68        0.01865  -0.00000  -0.00001   0.00000  -0.00001   0.01864
   D69       -3.12287   0.00003   0.00010   0.00000   0.00010  -3.12277
   D70        3.13702  -0.00004  -0.00018   0.00000  -0.00018   3.13684
   D71       -0.00450  -0.00002  -0.00007   0.00000  -0.00007  -0.00458
   D72        0.00356   0.00001   0.00021   0.00000   0.00021   0.00377
   D73        3.11959  -0.00002  -0.00007   0.00000  -0.00007   3.11952
   D74        3.09912   0.00010   0.00086   0.00000   0.00086   3.09999
   D75       -0.06803   0.00007   0.00058   0.00000   0.00058  -0.06745
   D76       -0.61905   0.00018  -0.00377   0.00000  -0.00377  -0.62282
   D77        2.57016   0.00010  -0.00446   0.00000  -0.00446   2.56570
   D78        0.01915   0.00000   0.00012   0.00000   0.00012   0.01926
   D79        3.13194  -0.00002  -0.00025   0.00000  -0.00025   3.13169
   D80       -3.09702   0.00003   0.00040   0.00000   0.00040  -3.09662
   D81        0.01578   0.00001   0.00003   0.00000   0.00003   0.01581
   D82       -0.02251  -0.00001  -0.00038   0.00000  -0.00038  -0.02289
   D83        3.10244   0.00000  -0.00092   0.00000  -0.00092   3.10153
   D84       -3.13517   0.00000  -0.00001   0.00000  -0.00001  -3.13518
   D85       -0.01022   0.00002  -0.00054   0.00000  -0.00054  -0.01076
   D86        0.00360   0.00001   0.00033   0.00000   0.00033   0.00393
   D87       -3.13806  -0.00001   0.00022   0.00000   0.00022  -3.13784
   D88       -3.12153   0.00000   0.00085   0.00000   0.00085  -3.12068
   D89        0.01999  -0.00002   0.00074   0.00000   0.00074   0.02073
   D90        0.12404   0.00002  -0.00015   0.00000  -0.00015   0.12390
   D91        2.23284  -0.00001   0.00011   0.00000   0.00011   2.23295
   D92       -1.97040  -0.00002   0.00002   0.00000   0.00002  -1.97038
   D93       -3.03461   0.00003  -0.00069   0.00000  -0.00069  -3.03530
   D94       -0.92581   0.00001  -0.00043   0.00000  -0.00043  -0.92624
   D95        1.15413  -0.00001  -0.00052   0.00000  -0.00052   1.15361
         Item               Value     Threshold  Converged?
 Maximum Force            0.000413     0.000450     YES
 RMS     Force            0.000079     0.000300     YES
 Maximum Displacement     0.023777     0.001800     NO 
 RMS     Displacement     0.006774     0.001200     NO 
 Predicted change in Energy=-4.013451D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.340440   -3.019853    2.174908
      2          6           0       -2.695303   -2.744923    2.324127
      3          6           0       -3.377827   -2.059523    1.327065
      4          6           0       -2.732981   -1.628266    0.167184
      5          6           0       -1.368385   -1.886743    0.063643
      6          6           0       -0.668656   -2.588053    1.036869
      7          1           0       -0.800802   -3.566705    2.940339
      8          1           0       -3.222388   -3.074241    3.213085
      9          1           0       -4.436193   -1.846326    1.425052
     10          1           0        0.388110   -2.792150    0.917829
     11         53           0       -0.234993   -1.196594   -1.626135
     12          6           0       -3.542945   -0.946255   -0.941999
     13          8           0       -2.997553   -0.950208   -2.073868
     14          8           0       -4.653908   -0.484827   -0.630769
     15          6           0        1.819895   -0.724526   -1.261407
     16          6           0        2.319504   -0.286897   -0.095926
     17          6           0        3.776635    0.065489   -0.108020
     18          6           0        4.225353    1.300188    0.374086
     19          6           0        4.714769   -0.826207   -0.635650
     20          6           0        5.570386    1.641044    0.307934
     21          1           0        3.512976    2.002413    0.793984
     22          6           0        6.063209   -0.487758   -0.695247
     23          1           0        4.381578   -1.793901   -0.994363
     24          6           0        6.495859    0.747776   -0.226520
     25          1           0        5.897382    2.608316    0.674706
     26          1           0        6.776890   -1.195697   -1.103339
     27          1           0        7.546899    1.012232   -0.270667
     28          6           0        0.096261    1.948337    0.214074
     29          6           0        0.122395    0.962074    1.200803
     30          6           0       -0.997187    0.772311    2.005630
     31          6           0       -2.130714    1.557758    1.821355
     32          6           0       -2.182318    2.527823    0.822939
     33          6           0       -1.047545    2.709338    0.026128
     34          1           0        0.961281    2.106504   -0.421022
     35          1           0       -0.999151   -0.004276    2.763323
     36          1           0       -2.998335    1.389853    2.451995
     37          1           0       -1.059954    3.461540   -0.757270
     38         16           0        1.566214   -0.029743    1.526794
     39          6           0       -3.421565    3.346572    0.583454
     40          1           0       -4.174060    3.160870    1.352766
     41          1           0       -3.192825    4.416297    0.576983
     42          1           0       -3.865209    3.102492   -0.387062
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390506   0.000000
     3  C    2.406660   1.389152   0.000000
     4  C    2.811875   2.429145   1.395397   0.000000
     5  C    2.396280   2.758074   2.379905   1.392715   0.000000
     6  C    1.390279   2.406021   2.775458   2.437003   1.388750
     7  H    1.084500   2.155035   3.393421   3.896312   3.379319
     8  H    2.149999   1.084673   2.147297   3.407033   3.842716
     9  H    3.394574   2.155576   1.084063   2.128547   3.356563
    10  H    2.149414   3.389298   3.858302   3.414572   2.152828
    11  I    4.358235   4.904592   4.398118   3.105202   2.148542
    12  C    4.343494   3.823778   2.532840   1.533449   2.573819
    13  O    5.008148   4.759697   3.597434   2.356284   2.846092
    14  O    5.027648   4.204233   2.818007   2.373635   3.638989
    15  C    5.202355   6.109425   5.958080   4.856572   3.643025
    16  C    5.101071   6.086612   6.134059   5.234129   4.023120
    17  C    6.396526   7.463226   7.600096   6.731986   5.505625
    18  C    7.272123   8.249913   8.366850   7.552289   6.445371
    19  C    7.026868   8.206761   8.418042   7.533712   6.214379
    20  C    8.542193   9.572009   9.736700   8.924914   7.787907
    21  H    7.119393   7.963747   8.016649   7.251668   6.283838
    22  C    8.334465   9.535353   9.782298   8.911650   7.600109
    23  H    6.654977   7.873948   8.103576   7.210657   5.847227
    24  C    9.020502  10.157864  10.381918   9.537927   8.298868
    25  H    9.290477  10.257290  10.404028   9.627532   8.565648
    26  H    8.942343  10.191666  10.477181   9.604113   8.257414
    27  H   10.060981  11.213914  11.460281  10.622611   9.380730
    28  C    5.530993   5.854216   5.419500   4.560581   4.107999
    29  C    4.352529   4.789896   4.625748   3.991416   3.410472
    30  C    3.811428   3.918670   3.761273   3.486493   3.313559
    31  C    4.658761   4.368593   3.858022   3.640021   3.941483
    32  C    5.771766   5.506230   4.767297   4.243385   4.552737
    33  C    6.125902   6.143686   5.464859   4.655685   4.607419
    34  H    6.190016   6.666543   6.264139   5.286025   4.648469
    35  H    3.091345   3.252841   3.456151   3.519013   3.311841
    36  H    4.719205   4.147837   3.647969   3.794709   4.370017
    37  H    7.119324   7.119659   6.340277   5.436888   5.419701
    38  S    4.220124   5.115513   5.348218   4.784025   3.768439
    39  C    6.884415   6.376811   5.457173   5.039488   5.645648
    40  H    6.848843   6.165116   5.280828   5.139858   5.917098
    41  H    7.828219   7.388038   6.521739   6.075864   6.581824
    42  H    7.100793   6.550686   5.460968   4.895835   5.597298
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144392   0.000000
     8  H    3.390257   2.486160   0.000000
     9  H    3.859427   4.297890   2.485590   0.000000
    10  H    1.082857   2.470626   4.287595   4.942242   0.000000
    11  I    3.035756   5.175930   5.989002   5.232780   3.066889
    12  C    3.856548   5.427582   4.679295   2.685321   4.724350
    13  O    4.216988   6.067458   5.702099   3.887821   4.879110
    14  O    4.804874   6.090747   4.850724   2.475374   5.757069
    15  C    3.866225   5.709702   7.139107   6.900299   3.327784
    16  C    3.937975   5.450904   7.030747   7.098214   3.321788
    17  C    5.302138   6.590770   8.359065   8.570641   4.549787
    18  C    6.285621   7.452150   9.091996   9.275099   5.636251
    19  C    5.906157   7.121766   9.103015   9.435425   4.999820
    20  C    7.572466   8.639573  10.391664  10.655577   6.846982
    21  H    6.214292   7.364142   8.774371   8.854396   5.724330
    22  C    7.261506   8.355360  10.401311  10.797167   6.333955
    23  H    5.501040   6.744018   8.784201   9.143817   4.538806
    24  C    8.003385   9.049033  10.994681  11.356355   7.151587
    25  H    8.381305   9.387739  11.041061  11.277838   7.718563
    26  H    7.871169   8.910355  11.051968  11.513006   6.888417
    27  H    9.064604  10.047951  12.033841  12.435486   8.193540
    28  C    4.673428   6.217148   6.725607   6.033993   4.801318
    29  C    3.640885   4.938432   5.615041   5.358929   3.774238
    30  C    3.512617   4.442894   4.604935   4.361317   3.975895
    31  C    4.465510   5.411184   4.958234   4.130385   5.107106
    32  C    5.339394   6.598123   6.178807   4.957385   5.909163
    33  C    5.406248   6.924032   6.952440   5.847564   5.755224
    34  H    5.178900   6.825612   7.586167   6.940142   5.110563
    35  H    3.125024   3.572335   3.817035   4.122788   3.619749
    36  H    4.822212   5.443813   4.534048   3.687127   5.595608
    37  H    6.322153   7.945797   7.947091   6.658450   6.634114
    38  S    3.432146   4.484526   5.919734   6.272099   3.064255
    39  C    6.557734   7.759942   6.941287   5.357607   7.232519
    40  H    6.740754   7.691522   6.575947   5.014574   7.512723
    41  H    7.459480   8.662305   7.940910   6.440934   8.056114
    42  H    6.680407   8.058559   7.178183   5.300998   7.385138
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387220   0.000000
    13  O    2.809433   1.256422   0.000000
    14  O    4.585214   1.242586   2.245579   0.000000
    15  C    2.139728   5.376917   4.890688   6.508862   0.000000
    16  C    3.113606   5.959774   5.711684   6.996693   1.341446
    17  C    4.471094   7.436087   7.126417   8.464643   2.404840
    18  C    5.489034   8.192987   7.951550   9.112481   3.544085
    19  C    5.061461   8.264266   7.846258   9.374896   2.963479
    20  C    6.745015   9.555587   9.262675  10.485069   4.703715
    21  H    5.489799   7.841830   7.702567   8.655304   3.811477
    22  C    6.405962   9.620255   9.176703  10.717312   4.287460
    23  H    4.697726   7.969900   7.505246   9.137061   2.788744
    24  C    7.144498  10.205843   9.819405  11.224973   5.010320
    25  H    7.574776  10.216089   9.966826  11.072558   5.610907
    26  H    7.031345  10.324110   9.825575  11.462626   4.981846
    27  H    8.202075  11.281444  10.876037  12.297583   6.066009
    28  C    3.658783   4.791554   4.817461   5.403532   3.506017
    29  C    3.574794   4.654893   4.910638   5.316131   3.433454
    30  C    4.200863   4.257096   4.859099   4.680022   4.566180
    31  C    4.802645   3.987556   4.713180   4.068363   5.506319
    32  C    4.864290   4.127411   4.599217   4.159097   5.562371
    33  C    4.318162   4.530745   4.648096   4.862105   4.655253
    34  H    3.714004   5.466150   5.267614   6.187838   3.075418
    35  H    4.612256   4.592126   5.318536   5.010793   4.966310
    36  H    5.563894   4.156103   5.095029   3.969733   6.440132
    37  H    4.809750   5.062412   4.995122   5.339131   5.105960
    38  S    3.814034   5.747908   5.885576   6.599402   2.884640
    39  C    5.973013   4.557423   5.069859   4.203883   6.888414
    40  H    6.586167   4.746865   5.479685   4.178011   7.606425
    41  H    6.716178   5.584518   5.988699   5.254945   7.411821
    42  H    5.761590   4.099288   4.474653   3.681073   6.908759
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499184   0.000000
    18  C    2.524284   1.399378   0.000000
    19  C    2.513852   1.397716   2.404298   0.000000
    20  C    3.801091   2.423414   1.389126   2.776645   0.000000
    21  H    2.730798   2.152860   1.084858   3.389580   2.144707
    22  C    3.796690   2.424735   2.778118   1.391542   2.404381
    23  H    2.707471   2.146832   3.386805   1.084492   3.861099
    24  C    4.304595   2.806018   2.412692   2.411864   1.392864
    25  H    4.666620   3.402382   2.144120   3.861549   1.084926
    26  H    4.659301   3.403348   3.862973   2.146532   3.390345
    27  H    5.389242   3.890715   3.395775   3.396179   2.153320
    28  C    3.167835   4.146566   4.182715   5.454424   5.483546
    29  C    2.840550   3.983761   4.199054   5.259316   5.562267
    30  C    4.066805   5.268443   5.496865   6.492924   6.838851
    31  C    5.184897   6.391097   6.523842   7.653809   7.848841
    32  C    5.388261   6.514514   6.539634   7.806843   7.820231
    33  C    4.508807   5.502785   5.469025   6.792812   6.709521
    34  H    2.771070   3.491409   3.454926   4.768179   4.689550
    35  H    4.389607   5.572936   5.891140   6.699065   7.203806
    36  H    6.130482   7.362597   7.517142   8.598631   8.836462
    37  H    5.090077   5.945357   5.821158   7.193538   6.957748
    38  S    1.807427   2.750936   3.188804   3.901784   4.506721
    39  C    6.828142   7.940889   7.918768   9.224870   9.156413
    40  H    7.493476   8.656144   8.658528   9.942930   9.917448
    41  H    7.277267   8.244521   8.048644   9.564746   9.196101
    42  H    7.058569   8.227943   8.323752   9.439942   9.573364
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862959   0.000000
    23  H    4.285401   2.150201   0.000000
    24  C    3.393101   1.390480   3.394096   0.000000
    25  H    2.463075   3.389682   4.946006   2.152207   0.000000
    26  H    4.947816   1.084922   2.471284   2.150552   4.290162
    27  H    4.287945   2.152109   4.291547   1.084699   2.482361
    28  C    3.466000   6.508909   5.816236   6.526126   5.856685
    29  C    3.569852   6.402366   5.527639   6.534846   6.028049
    30  C    4.829369   7.663662   6.672070   7.818493   7.257917
    31  C    5.753646   8.812366   7.846771   8.903236   8.177334
    32  C    5.719551   8.909957   8.066263   8.920800   8.081460
    33  C    4.678429   7.829727   7.127127   7.798365   6.975878
    34  H    2.828113   5.730190   5.219225   5.702239   5.081096
    35  H    5.316426   7.878603   6.802588   8.104314   7.664863
    36  H    6.746955   9.774566   8.745101   9.885668   9.152988
    37  H    5.044514   8.144952   7.568760   8.045900   7.154234
    38  S    2.908015   5.036885   4.170702   5.289616   5.142414
    39  C    7.066749  10.310097   9.476444  10.284215   9.348589
    40  H    7.793894  11.059319  10.161580  11.052798  10.109353
    41  H    7.130336  10.551895   9.920043  10.391066   9.268776
    42  H    7.552659  10.562120   9.610046  10.626485   9.832586
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482178   0.000000
    28  C    7.500088   7.524843   0.000000
    29  C    7.365280   7.569082   1.395360   0.000000
    30  C    8.600873   8.845366   2.405896   1.391841   0.000000
    31  C    9.771425   9.916165   2.774044   2.411726   1.391318
    32  C    9.891539   9.907100   2.428671   2.811770   2.425925
    33  C    8.817413   8.765427   1.386629   2.408641   2.770025
    34  H    6.722455   6.677604   1.084722   2.154940   3.391800
    35  H    8.765693   9.125423   3.392830   2.152479   1.084984
    36  H   10.718232  10.897589   3.859627   3.389311   2.141306
    37  H    9.122814   8.961796   2.137785   3.388115   3.856099
    38  S    5.952158   6.331284   2.792274   1.781737   2.728297
    39  C   11.290968  11.246593   3.803499   4.315854   3.811431
    40  H   12.038913  12.026348   4.582848   4.828801   4.027898
    41  H   11.563441  11.298134   4.128028   4.828197   4.487815
    42  H   11.499642  11.602540   4.169735   4.796216   4.402303
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393026   0.000000
    33  C    2.392118   1.398415   0.000000
    34  H    3.858731   3.406928   2.144465   0.000000
    35  H    2.146553   3.402425   3.854644   4.294035   0.000000
    36  H    1.085664   2.148181   3.381044   4.944327   2.457083
    37  H    3.379381   2.151415   1.086127   2.456536   4.940663
    38  S    4.034130   4.592173   4.072629   2.953555   2.847938
    39  C    2.529536   1.504472   2.520446   4.664341   4.674195
    40  H    2.639092   2.156039   3.426215   5.534414   4.699773
    41  H    3.293597   2.155911   2.796315   4.856722   5.397569
    42  H    3.204962   2.150923   2.874809   4.928301   5.271739
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283525   0.000000
    38  S    4.868918   4.929783   0.000000
    39  C    2.738489   2.718081   6.096502   0.000000
    40  H    2.393143   3.773634   6.569707   1.092051   0.000000
    41  H    3.565509   2.690898   6.581631   1.093926   1.772218
    42  H    3.427076   2.852267   6.555464   1.094667   1.767993
                   41         42
    41  H    0.000000
    42  H    1.762828   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.798370   -1.662600    2.892692
      2          6           0       -3.120896   -1.238737    2.823623
      3          6           0       -3.675238   -0.892923    1.597710
      4          6           0       -2.931424   -0.954052    0.418669
      5          6           0       -1.599672   -1.347326    0.525567
      6          6           0       -1.028817   -1.717821    1.736139
      7          1           0       -1.359499   -1.948683    3.842265
      8          1           0       -3.723466   -1.187971    3.724093
      9          1           0       -4.707608   -0.569818    1.526933
     10          1           0        0.003983   -2.039719    1.783959
     11         53           0       -0.316746   -1.395181   -1.197234
     12          6           0       -3.607192   -0.640047   -0.921557
     13          8           0       -3.010881   -1.088535   -1.932432
     14          8           0       -4.675161   -0.006022   -0.883162
     15          6           0        1.757061   -1.001267   -0.847101
     16          6           0        2.243868   -0.225458    0.133008
     17          6           0        3.729550   -0.025000    0.122148
     18          6           0        4.285984    1.257506    0.183931
     19          6           0        4.589632   -1.121593    0.015608
     20          6           0        5.661751    1.437706    0.117129
     21          1           0        3.634671    2.120391    0.274143
     22          6           0        5.968202   -0.941619   -0.043950
     23          1           0        4.170953   -2.121589   -0.013376
     24          6           0        6.509425    0.338319    0.003691
     25          1           0        6.073841    2.440672    0.153272
     26          1           0        6.619610   -1.805783   -0.121044
     27          1           0        7.583907    0.480021   -0.040802
     28          6           0        0.264789    2.155992   -0.535663
     29          6           0        0.135173    1.581846    0.729480
     30          6           0       -1.036357    1.783393    1.453439
     31          6           0       -2.067257    2.546913    0.914876
     32          6           0       -1.964123    3.104008   -0.357731
     33          6           0       -0.778800    2.896306   -1.070076
     34          1           0        1.171850    2.006369   -1.111402
     35          1           0       -1.159857    1.326443    2.429726
     36          1           0       -2.977744    2.686112    1.489596
     37          1           0       -0.670971    3.322697   -2.063169
     38         16           0        1.444759    0.649506    1.497800
     39          6           0       -3.093667    3.888110   -0.968265
     40          1           0       -3.898558    4.049764   -0.248130
     41          1           0       -2.749758    4.863514   -1.324617
     42          1           0       -3.513349    3.356598   -1.828299
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2615533           0.1130279           0.1021628
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.1188320969 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.0818961657 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.0765236483 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.59D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999995   -0.003108    0.000219    0.000670 Ang=  -0.37 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38213283.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.22D-14 for    594.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.27D-15 for   2427    135.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.15D-14 for    594.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.09D-15 for   2472    114.
 Error on total polarization charges =  0.06470
 SCF Done:  E(RwB97XD) =  -8316.25176421     A.U. after   14 cycles
            NFock= 14  Conv=0.35D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000017356   -0.000011743    0.000001004
      2        6           0.000015911   -0.000003051   -0.000009333
      3        6           0.000015199    0.000006500   -0.000009243
      4        6          -0.000039071   -0.000049270   -0.000015107
      5        6          -0.000004594    0.000065413   -0.000011376
      6        6           0.000054960    0.000068459   -0.000010101
      7        1          -0.000003784    0.000001781   -0.000001294
      8        1          -0.000000068   -0.000000651   -0.000004142
      9        1          -0.000001760   -0.000005447   -0.000013758
     10        1           0.000035914    0.000006899   -0.000021968
     11       53          -0.000048568    0.000004217    0.000013683
     12        6           0.000018870    0.000061899    0.000049508
     13        8          -0.000003048   -0.000002459    0.000009038
     14        8          -0.000013674    0.000060604   -0.000046771
     15        6          -0.000018351   -0.000024499   -0.000059428
     16        6           0.000040926   -0.000040090    0.000031627
     17        6          -0.000004928    0.000009059   -0.000020902
     18        6           0.000020614   -0.000014244    0.000016989
     19        6           0.000000872   -0.000000010    0.000006524
     20        6          -0.000007646    0.000001424    0.000016407
     21        1           0.000001450    0.000006764   -0.000001243
     22        6           0.000014865    0.000010549    0.000002861
     23        1          -0.000008595    0.000004046    0.000005019
     24        6           0.000003556   -0.000016880   -0.000003978
     25        1           0.000003906   -0.000004543    0.000002774
     26        1           0.000002142   -0.000005635    0.000002973
     27        1           0.000002443   -0.000004968    0.000001801
     28        6           0.000032798   -0.000131781    0.000040779
     29        6           0.000078082    0.000081809   -0.000070083
     30        6          -0.000096276    0.000118091    0.000057085
     31        6           0.000020155   -0.000057963    0.000061955
     32        6           0.000116607    0.000050064   -0.000286873
     33        6          -0.000094853    0.000058468    0.000050380
     34        1           0.000000628   -0.000021881   -0.000015533
     35        1          -0.000009814   -0.000003062    0.000014056
     36        1          -0.000022817   -0.000011250   -0.000004571
     37        1           0.000005307   -0.000033196    0.000001140
     38       16          -0.000016787   -0.000079601    0.000044117
     39        6          -0.000107871   -0.000169950    0.000071404
     40        1          -0.000017082    0.000057800    0.000038017
     41        1           0.000022207    0.000013325    0.000034607
     42        1           0.000029530    0.000005001    0.000031955
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000286873 RMS     0.000048602

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000552327 RMS     0.000103350
 Search for a local minimum.
 Step number  38 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38
 DE= -8.89D-07 DEPred=-4.01D-06 R= 2.21D-01
 Trust test= 2.21D-01 RLast= 8.76D-03 DXMaxT set to 6.59D-02
 ITU=  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1
 ITU=  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00007   0.00416   0.00706   0.00919   0.01139
     Eigenvalues ---    0.01680   0.01705   0.01758   0.01771   0.01779
     Eigenvalues ---    0.01827   0.01880   0.01916   0.02090   0.02123
     Eigenvalues ---    0.02247   0.02314   0.02337   0.02388   0.02436
     Eigenvalues ---    0.02518   0.02545   0.02654   0.02688   0.02734
     Eigenvalues ---    0.02795   0.02833   0.02869   0.02920   0.02931
     Eigenvalues ---    0.02959   0.03403   0.04474   0.05680   0.05931
     Eigenvalues ---    0.06525   0.08765   0.10541   0.10696   0.11022
     Eigenvalues ---    0.11159   0.11171   0.11375   0.11578   0.11789
     Eigenvalues ---    0.11964   0.12147   0.12232   0.12248   0.12441
     Eigenvalues ---    0.12473   0.12636   0.12908   0.13576   0.13847
     Eigenvalues ---    0.14498   0.15532   0.17275   0.17633   0.18667
     Eigenvalues ---    0.18740   0.19189   0.19268   0.19374   0.19439
     Eigenvalues ---    0.19516   0.19665   0.19703   0.20450   0.21077
     Eigenvalues ---    0.22330   0.23873   0.24369   0.25791   0.26727
     Eigenvalues ---    0.27976   0.28826   0.29039   0.31634   0.32434
     Eigenvalues ---    0.33020   0.33268   0.34275   0.34679   0.35302
     Eigenvalues ---    0.35983   0.36033   0.36060   0.36105   0.36161
     Eigenvalues ---    0.36165   0.36248   0.36271   0.36329   0.36373
     Eigenvalues ---    0.36462   0.36728   0.37514   0.39788   0.40096
     Eigenvalues ---    0.42276   0.42535   0.42635   0.42872   0.43172
     Eigenvalues ---    0.47395   0.47586   0.47789   0.47836   0.48032
     Eigenvalues ---    0.48270   0.51576   0.51681   0.51702   0.54761
     Eigenvalues ---    0.57988   0.72106   0.78845   0.96399   3.54006
 Eigenvalue     1 is   6.62D-05 Eigenvector:
                          D92       D91       D90       D95       D94
   1                    0.41552   0.40848   0.39717   0.39522   0.38818
                          D93       D24       D23       D22       D21
   1                    0.37686  -0.08012  -0.07802  -0.07204  -0.06994
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    38   37   36   35   34   33   32   31   30   29
 RFO step:  Lambda=-3.11318828D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 RFO-DIIS uses    4 points instead of   10
 DidBck=F Rises=F RFO-DIIS coefs:    1.52663   -2.00000    2.41966   -0.94629    0.00000
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.03195048 RMS(Int)=  0.00015957
 Iteration  2 RMS(Cart)=  0.00036844 RMS(Int)=  0.00000037
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000037
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62768   0.00001   0.00007   0.00005   0.00012   2.62780
    R2        2.62725   0.00001  -0.00012   0.00003  -0.00009   2.62716
    R3        2.04941   0.00000  -0.00001  -0.00001  -0.00002   2.04939
    R4        2.62512   0.00003   0.00000   0.00002   0.00002   2.62514
    R5        2.04973  -0.00000  -0.00001  -0.00000  -0.00001   2.04972
    R6        2.63692  -0.00002  -0.00010  -0.00005  -0.00015   2.63677
    R7        2.04858  -0.00000  -0.00001   0.00002   0.00001   2.04859
    R8        2.63185  -0.00001  -0.00027  -0.00013  -0.00041   2.63144
    R9        2.89780   0.00003  -0.00027  -0.00021  -0.00048   2.89732
   R10        2.62436  -0.00003   0.00007  -0.00015  -0.00008   2.62427
   R11        4.06016  -0.00013  -0.00134  -0.00077  -0.00210   4.05805
   R12        2.04630   0.00004   0.00006   0.00000   0.00006   2.04636
   R13        4.04350  -0.00007  -0.00150  -0.00013  -0.00162   4.04188
   R14        2.37429  -0.00001   0.00007   0.00006   0.00013   2.37442
   R15        2.34815   0.00002  -0.00025  -0.00003  -0.00028   2.34786
   R16        2.53496   0.00001   0.00016   0.00009   0.00025   2.53522
   R17        2.83305   0.00003   0.00033   0.00003   0.00036   2.83341
   R18        3.41554   0.00004   0.00004  -0.00023  -0.00020   3.41534
   R19        2.64444   0.00002  -0.00000  -0.00003  -0.00003   2.64441
   R20        2.64130  -0.00000   0.00002   0.00012   0.00015   2.64145
   R21        2.62507  -0.00000   0.00003   0.00006   0.00009   2.62516
   R22        2.05008   0.00000   0.00001  -0.00004  -0.00003   2.05005
   R23        2.62963   0.00002  -0.00001  -0.00008  -0.00009   2.62954
   R24        2.04939  -0.00001  -0.00001  -0.00002  -0.00002   2.04937
   R25        2.63213   0.00001   0.00003  -0.00004  -0.00001   2.63212
   R26        2.05021   0.00000  -0.00001   0.00000  -0.00001   2.05020
   R27        2.62763  -0.00001  -0.00007   0.00002  -0.00005   2.62758
   R28        2.05021   0.00000   0.00001   0.00001   0.00002   2.05022
   R29        2.04978   0.00000   0.00001   0.00000   0.00001   2.04979
   R30        2.63685  -0.00007  -0.00074   0.00034  -0.00040   2.63645
   R31        2.62035   0.00014   0.00098  -0.00031   0.00068   2.62102
   R32        2.04983   0.00001   0.00001  -0.00005  -0.00004   2.04979
   R33        2.63020   0.00008   0.00096  -0.00030   0.00066   2.63086
   R34        3.36700   0.00002  -0.00034  -0.00011  -0.00045   3.36655
   R35        2.62921  -0.00014  -0.00070   0.00043  -0.00028   2.62893
   R36        2.05032   0.00001   0.00003  -0.00001   0.00002   2.05034
   R37        2.63244  -0.00002   0.00076  -0.00034   0.00043   2.63286
   R38        2.05161   0.00002   0.00007  -0.00002   0.00005   2.05165
   R39        2.64262  -0.00001  -0.00071   0.00039  -0.00033   2.64230
   R40        2.84304  -0.00001  -0.00003  -0.00018  -0.00021   2.84283
   R41        2.05248  -0.00002  -0.00007   0.00007  -0.00000   2.05248
   R42        2.06368   0.00003   0.00015  -0.00015  -0.00000   2.06368
   R43        2.06722   0.00001  -0.00005   0.00033   0.00029   2.06751
   R44        2.06862  -0.00004  -0.00010  -0.00006  -0.00016   2.06846
    A1        2.09122  -0.00001  -0.00006   0.00003  -0.00002   2.09120
    A2        2.10458   0.00000   0.00002  -0.00007  -0.00005   2.10453
    A3        2.08738   0.00001   0.00004   0.00004   0.00007   2.08745
    A4        2.09354   0.00002   0.00018   0.00014   0.00033   2.09387
    A5        2.09602  -0.00001  -0.00009  -0.00011  -0.00020   2.09582
    A6        2.09357  -0.00001  -0.00010  -0.00004  -0.00013   2.09344
    A7        2.12004  -0.00001  -0.00018  -0.00022  -0.00040   2.11964
    A8        2.10811   0.00001   0.00001  -0.00006  -0.00005   2.10806
    A9        2.05502  -0.00000   0.00017   0.00028   0.00045   2.05547
   A10        2.04568  -0.00004  -0.00004   0.00001  -0.00004   2.04564
   A11        2.08818   0.00010   0.00037   0.00030   0.00067   2.08884
   A12        2.14874  -0.00006  -0.00036  -0.00030  -0.00066   2.14807
   A13        2.13567   0.00008   0.00028   0.00030   0.00059   2.13625
   A14        2.11265   0.00000   0.00045  -0.00057  -0.00013   2.11252
   A15        2.03485  -0.00008  -0.00072   0.00027  -0.00045   2.03441
   A16        2.07948  -0.00004  -0.00024  -0.00028  -0.00051   2.07896
   A17        2.09787   0.00004   0.00038   0.00042   0.00080   2.09867
   A18        2.10581   0.00000  -0.00014  -0.00014  -0.00028   2.10553
   A19        2.03019  -0.00033  -0.00278   0.00020  -0.00258   2.02762
   A20        2.00528  -0.00006   0.00013  -0.00008   0.00005   2.00532
   A21        2.04456   0.00010   0.00010  -0.00003   0.00007   2.04463
   A22        2.23307  -0.00004  -0.00024   0.00011  -0.00013   2.23294
   A23        2.18676  -0.00053   0.00047  -0.00030   0.00017   2.18693
   A24        2.01714   0.00016   0.00057   0.00010   0.00067   2.01780
   A25        2.30666  -0.00019   0.00223   0.00038   0.00261   2.30927
   A26        1.95939   0.00003  -0.00282  -0.00047  -0.00329   1.95609
   A27        2.11329   0.00001   0.00076   0.00072   0.00148   2.11476
   A28        2.10070   0.00001  -0.00059  -0.00060  -0.00119   2.09951
   A29        2.06886  -0.00002  -0.00010  -0.00010  -0.00019   2.06866
   A30        2.10664   0.00001   0.00001   0.00000   0.00001   2.10665
   A31        2.08738   0.00000   0.00010   0.00001   0.00011   2.08749
   A32        2.08911  -0.00001  -0.00010  -0.00001  -0.00011   2.08900
   A33        2.10761   0.00001   0.00012   0.00010   0.00022   2.10783
   A34        2.08049  -0.00001  -0.00021  -0.00003  -0.00024   2.08025
   A35        2.09506   0.00001   0.00008  -0.00007   0.00001   2.09507
   A36        2.09932   0.00000   0.00003   0.00005   0.00008   2.09940
   A37        2.08805   0.00000   0.00001  -0.00002  -0.00001   2.08804
   A38        2.09581  -0.00000  -0.00005  -0.00002  -0.00007   2.09574
   A39        2.09808   0.00000  -0.00005  -0.00003  -0.00008   2.09801
   A40        2.08845   0.00000  -0.00004  -0.00002  -0.00007   2.08839
   A41        2.09662  -0.00000   0.00009   0.00005   0.00014   2.09676
   A42        2.08571  -0.00000  -0.00001  -0.00002  -0.00003   2.08568
   A43        2.09796   0.00000   0.00002   0.00003   0.00005   2.09801
   A44        2.09950   0.00000  -0.00001  -0.00001  -0.00002   2.09948
   A45        2.09348  -0.00003   0.00018  -0.00004   0.00014   2.09362
   A46        2.09689   0.00001  -0.00001  -0.00002  -0.00003   2.09686
   A47        2.09258   0.00002  -0.00015   0.00006  -0.00009   2.09249
   A48        2.08313  -0.00002  -0.00042   0.00002  -0.00041   2.08272
   A49        2.13887   0.00022   0.00280   0.00028   0.00308   2.14195
   A50        2.06025  -0.00020  -0.00249  -0.00031  -0.00280   2.05745
   A51        2.09647   0.00006   0.00021  -0.00004   0.00017   2.09664
   A52        2.09770  -0.00001   0.00018   0.00012   0.00030   2.09800
   A53        2.08873  -0.00004  -0.00037  -0.00010  -0.00047   2.08826
   A54        2.11558  -0.00000   0.00024   0.00007   0.00031   2.11589
   A55        2.07927   0.00001   0.00004  -0.00010  -0.00006   2.07921
   A56        2.08797  -0.00000  -0.00025   0.00001  -0.00024   2.08773
   A57        2.05863   0.00001  -0.00041  -0.00010  -0.00051   2.05812
   A58        2.12184  -0.00026  -0.00159   0.00089  -0.00071   2.12113
   A59        2.10258   0.00024   0.00202  -0.00075   0.00127   2.10385
   A60        2.11870  -0.00001   0.00023   0.00010   0.00033   2.11903
   A61        2.07976  -0.00001  -0.00051   0.00004  -0.00047   2.07928
   A62        2.08473   0.00002   0.00028  -0.00013   0.00015   2.08487
   A63        1.82623   0.00003   0.00515   0.00144   0.00659   1.83282
   A64        1.94218   0.00006   0.00004   0.00019   0.00023   1.94242
   A65        1.94000  -0.00005  -0.00042  -0.00089  -0.00132   1.93869
   A66        1.93223  -0.00001   0.00022   0.00051   0.00073   1.93296
   A67        1.89077  -0.00003  -0.00050  -0.00017  -0.00067   1.89010
   A68        1.88324   0.00001  -0.00006   0.00091   0.00085   1.88409
   A69        1.87291   0.00003   0.00074  -0.00054   0.00021   1.87312
    D1        0.01827  -0.00001   0.00038  -0.00001   0.00038   0.01865
    D2       -3.13485   0.00000  -0.00002   0.00001  -0.00000  -3.13485
    D3       -3.12614  -0.00002   0.00047   0.00013   0.00060  -3.12554
    D4        0.00392  -0.00000   0.00007   0.00015   0.00022   0.00414
    D5       -0.00103  -0.00001   0.00042  -0.00005   0.00036  -0.00067
    D6        3.13339  -0.00000   0.00082   0.00036   0.00119   3.13458
    D7       -3.13983  -0.00001   0.00033  -0.00019   0.00014  -3.13969
    D8       -0.00541   0.00000   0.00073   0.00023   0.00097  -0.00444
    D9       -0.00490   0.00001  -0.00032   0.00021  -0.00011  -0.00502
   D10        3.13130   0.00002  -0.00095   0.00029  -0.00066   3.13064
   D11       -3.13499  -0.00000   0.00008   0.00019   0.00027  -3.13472
   D12        0.00122   0.00000  -0.00055   0.00027  -0.00028   0.00094
   D13       -0.02492   0.00001  -0.00053  -0.00033  -0.00086  -0.02578
   D14        3.08077   0.00005  -0.00169  -0.00015  -0.00184   3.07893
   D15        3.12191   0.00001   0.00008  -0.00042  -0.00033   3.12157
   D16       -0.05559   0.00004  -0.00108  -0.00023  -0.00131  -0.05690
   D17        0.04303  -0.00003   0.00138   0.00029   0.00166   0.04469
   D18       -3.09109   0.00001  -0.00180  -0.00032  -0.00212  -3.09321
   D19       -3.06131  -0.00007   0.00256   0.00008   0.00264  -3.05866
   D20        0.08776  -0.00003  -0.00062  -0.00052  -0.00113   0.08662
   D21       -2.79040  -0.00001   0.00074   0.00407   0.00481  -2.78559
   D22        0.32762   0.00002   0.00009   0.00420   0.00429   0.33191
   D23        0.31307   0.00002  -0.00048   0.00427   0.00379   0.31685
   D24       -2.85210   0.00005  -0.00113   0.00440   0.00327  -2.84882
   D25       -0.03064   0.00004  -0.00133  -0.00009  -0.00142  -0.03206
   D26        3.11816   0.00003  -0.00174  -0.00051  -0.00226   3.11590
   D27        3.10380  -0.00001   0.00171   0.00048   0.00220   3.10599
   D28       -0.03059  -0.00002   0.00130   0.00006   0.00136  -0.02923
   D29        2.60162  -0.00009  -0.00004   0.00024   0.00020   2.60182
   D30       -0.53292  -0.00005  -0.00304  -0.00032  -0.00337  -0.53629
   D31       -0.51075   0.00043   0.00572   0.00232   0.00804  -0.50271
   D32       -3.07253   0.00048  -0.00573  -0.00369  -0.00942  -3.08195
   D33        0.06802   0.00046  -0.00003  -0.00181  -0.00185   0.06618
   D34        2.24744  -0.00000   0.00337   0.00368   0.00705   2.25449
   D35       -0.86591  -0.00002   0.00032   0.00275   0.00307  -0.86284
   D36       -0.89332   0.00001  -0.00118   0.00218   0.00100  -0.89232
   D37        2.27652  -0.00000  -0.00423   0.00125  -0.00298   2.27354
   D38       -0.89475   0.00055   0.00711   0.00383   0.01094  -0.88381
   D39        2.24582   0.00053   0.01266   0.00566   0.01831   2.26414
   D40       -3.09439  -0.00002  -0.00319  -0.00099  -0.00418  -3.09857
   D41        0.03557  -0.00002  -0.00286  -0.00065  -0.00351   0.03205
   D42        0.01946   0.00000  -0.00020  -0.00008  -0.00028   0.01918
   D43       -3.13377   0.00000   0.00013   0.00025   0.00038  -3.13338
   D44        3.10077   0.00002   0.00302   0.00083   0.00384   3.10461
   D45       -0.04839   0.00001   0.00261   0.00046   0.00307  -0.04532
   D46       -0.01329  -0.00000   0.00003  -0.00009  -0.00006  -0.01335
   D47        3.12074  -0.00001  -0.00039  -0.00045  -0.00084   3.11990
   D48       -0.01373  -0.00000   0.00004   0.00011   0.00015  -0.01358
   D49        3.12732  -0.00000   0.00025   0.00023   0.00048   3.12781
   D50        3.13951  -0.00000  -0.00029  -0.00023  -0.00052   3.13900
   D51       -0.00262  -0.00000  -0.00008  -0.00010  -0.00018  -0.00281
   D52        0.00134   0.00000   0.00030   0.00024   0.00054   0.00188
   D53        3.13575  -0.00000  -0.00025   0.00001  -0.00023   3.13551
   D54       -3.13262   0.00001   0.00071   0.00061   0.00132  -3.13130
   D55        0.00178   0.00000   0.00017   0.00038   0.00054   0.00233
   D56        0.00142  -0.00000   0.00028   0.00004   0.00032   0.00174
   D57       -3.13349   0.00000   0.00026   0.00015   0.00041  -3.13308
   D58       -3.13963  -0.00000   0.00007  -0.00009  -0.00001  -3.13964
   D59        0.00865   0.00000   0.00005   0.00002   0.00007   0.00872
   D60        0.00473   0.00000  -0.00045  -0.00022  -0.00066   0.00406
   D61        3.13963  -0.00000  -0.00042  -0.00033  -0.00075   3.13888
   D62       -3.12964   0.00000   0.00010   0.00001   0.00012  -3.12953
   D63        0.00526   0.00000   0.00012  -0.00009   0.00003   0.00529
   D64       -0.02238  -0.00002   0.00119   0.00014   0.00133  -0.02105
   D65       -3.11646  -0.00013   0.00404   0.00053   0.00456  -3.11190
   D66       -3.14052   0.00004   0.00040   0.00010   0.00050  -3.14001
   D67        0.04859  -0.00007   0.00325   0.00049   0.00374   0.05233
   D68        0.01864   0.00000  -0.00002   0.00022   0.00020   0.01884
   D69       -3.12277   0.00003  -0.00041   0.00044   0.00003  -3.12274
   D70        3.13684  -0.00006   0.00076   0.00026   0.00102   3.13786
   D71       -0.00458  -0.00002   0.00038   0.00047   0.00085  -0.00372
   D72        0.00377   0.00001  -0.00107  -0.00032  -0.00140   0.00238
   D73        3.11952  -0.00002  -0.00042  -0.00086  -0.00128   3.11825
   D74        3.09999   0.00013  -0.00364  -0.00067  -0.00432   3.09567
   D75       -0.06745   0.00009  -0.00299  -0.00121  -0.00420  -0.07164
   D76       -0.62282   0.00027   0.01363   0.00333   0.01696  -0.60585
   D77        2.56570   0.00015   0.01639   0.00370   0.02009   2.58579
   D78        0.01926   0.00001  -0.00020   0.00015  -0.00005   0.01921
   D79        3.13169  -0.00002   0.00100  -0.00041   0.00059   3.13229
   D80       -3.09662   0.00004  -0.00086   0.00068  -0.00018  -3.09680
   D81        0.01581   0.00001   0.00034   0.00012   0.00046   0.01627
   D82       -0.02289  -0.00002   0.00134   0.00020   0.00154  -0.02136
   D83        3.10153  -0.00001   0.00276   0.00228   0.00504   3.10656
   D84       -3.13518   0.00001   0.00013   0.00076   0.00089  -3.13429
   D85       -0.01076   0.00002   0.00154   0.00285   0.00439  -0.00637
   D86        0.00393   0.00002  -0.00123  -0.00038  -0.00161   0.00232
   D87       -3.13784  -0.00001  -0.00084  -0.00060  -0.00144  -3.13928
   D88       -3.12068   0.00001  -0.00259  -0.00246  -0.00505  -3.12574
   D89        0.02073  -0.00002  -0.00221  -0.00268  -0.00489   0.01584
   D90        0.12390   0.00003  -0.00176  -0.02014  -0.02191   0.10199
   D91        2.23295  -0.00001  -0.00265  -0.02084  -0.02350   2.20946
   D92       -1.97038  -0.00002  -0.00185  -0.02176  -0.02361  -1.99399
   D93       -3.03530   0.00004  -0.00033  -0.01800  -0.01833  -3.05363
   D94       -0.92624   0.00000  -0.00122  -0.01870  -0.01992  -0.94617
   D95        1.15361  -0.00000  -0.00042  -0.01962  -0.02004   1.13357
         Item               Value     Threshold  Converged?
 Maximum Force            0.000552     0.000450     NO 
 RMS     Force            0.000103     0.000300     YES
 Maximum Displacement     0.118474     0.001800     NO 
 RMS     Displacement     0.031855     0.001200     NO 
 Predicted change in Energy=-8.813088D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.333420   -2.983950    2.171708
      2          6           0       -2.688707   -2.708171    2.316039
      3          6           0       -3.369911   -2.031393    1.312193
      4          6           0       -2.722897   -1.609646    0.150119
      5          6           0       -1.358009   -1.867542    0.052022
      6          6           0       -0.659536   -2.561133    1.031598
      7          1           0       -0.795264   -3.524675    2.942505
      8          1           0       -3.217289   -3.030562    3.206638
      9          1           0       -4.428663   -1.818416    1.406470
     10          1           0        0.397296   -2.766460    0.915000
     11         53           0       -0.222984   -1.194620   -1.642188
     12          6           0       -3.530262   -0.939415   -0.967757
     13          8           0       -2.983706   -0.957795   -2.098999
     14          8           0       -4.640791   -0.472755   -0.663457
     15          6           0        1.829279   -0.717909   -1.273779
     16          6           0        2.325498   -0.276540   -0.108106
     17          6           0        3.784998    0.066908   -0.113506
     18          6           0        4.241168    1.297710    0.371517
     19          6           0        4.719204   -0.833093   -0.634169
     20          6           0        5.589697    1.626499    0.315237
     21          1           0        3.532197    2.006262    0.786479
     22          6           0        6.070931   -0.506632   -0.684252
     23          1           0        4.380098   -1.798188   -0.994302
     24          6           0        6.511134    0.724930   -0.212194
     25          1           0        5.922661    2.590765    0.684533
     26          1           0        6.781180   -1.221140   -1.086867
     27          1           0        7.564845    0.979830   -0.248264
     28          6           0        0.062768    1.930558    0.189491
     29          6           0        0.115892    0.962194    1.192434
     30          6           0       -0.986276    0.779565    2.023138
     31          6           0       -2.127927    1.555289    1.849222
     32          6           0       -2.206126    2.508633    0.836221
     33          6           0       -1.089601    2.681867    0.012542
     34          1           0        0.913380    2.082910   -0.466120
     35          1           0       -0.968534    0.015864    2.793628
     36          1           0       -2.981264    1.393265    2.500592
     37          1           0       -1.122648    3.419845   -0.783678
     38         16           0        1.571713   -0.013197    1.513274
     39          6           0       -3.453314    3.319949    0.613972
     40          1           0       -4.194939    3.128412    1.392355
     41          1           0       -3.230177    4.391015    0.608299
     42          1           0       -3.907341    3.076523   -0.351798
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390571   0.000000
     3  C    2.406954   1.389163   0.000000
     4  C    2.811793   2.428813   1.395319   0.000000
     5  C    2.395838   2.757388   2.379628   1.392499   0.000000
     6  C    1.390231   2.406022   2.775876   2.437169   1.388705
     7  H    1.084492   2.155056   3.393614   3.896219   3.379003
     8  H    2.149934   1.084667   2.147220   3.406719   3.842023
     9  H    3.394788   2.155557   1.084068   2.128765   3.356466
    10  H    2.149883   3.389649   3.858748   3.414508   2.152645
    11  I    4.356670   4.902876   4.396785   3.103898   2.147430
    12  C    4.343095   3.823614   2.533042   1.533197   2.572946
    13  O    5.006764   4.758507   3.596943   2.356154   2.845597
    14  O    5.028217   4.205367   2.819163   2.373340   3.637857
    15  C    5.197017   6.104108   5.953493   4.852318   3.638435
    16  C    5.090707   6.077134   6.126536   5.227824   4.015613
    17  C    6.381860   7.450679   7.591325   6.725551   5.497274
    18  C    7.255986   8.237197   8.360403   7.549831   6.439851
    19  C    7.009521   8.191263   8.405833   7.523497   6.202697
    20  C    8.522457   9.556388   9.728756   8.921834   7.781274
    21  H    7.106004   7.953935   8.013622   7.252996   6.281711
    22  C    8.313725   9.517341   9.769350   8.901923   7.588368
    23  H    6.638821   7.858399   8.089311   7.197068   5.833136
    24  C    8.998655  10.139784  10.370927   9.531466   8.289398
    25  H    9.270374  10.241884  10.397605   9.626771   8.560649
    26  H    8.920344  10.172010  10.462153   9.592109   8.243864
    27  H   10.037277  11.194299  11.448641  10.616107   9.370966
    28  C    5.480046   5.797467   5.361045   4.504944   4.057470
    29  C    4.316426   4.753929   4.596382   3.969824   3.388263
    30  C    3.782410   3.892090   3.753485   3.497482   3.321244
    31  C    4.619516   4.325446   3.833434   3.641119   3.941887
    32  C    5.719581   5.444060   4.710922   4.206900   4.526055
    33  C    6.068189   6.075833   5.394787   4.593872   4.557491
    34  H    6.138347   6.608320   6.199715   5.218930   4.586256
    35  H    3.085257   3.256909   3.486047   3.564858   3.348927
    36  H    4.688663   4.115996   3.645768   3.822165   4.388999
    37  H    7.056013   7.043675   6.257705   5.359902   5.358195
    38  S    4.206983   5.104753   5.341648   4.780222   3.762595
    39  C    6.830785   6.310299   5.397345   5.004954   5.622824
    40  H    6.793868   6.098165   5.225962   5.114611   5.899510
    41  H    7.773804   7.321748   6.462377   6.039469   6.556217
    42  H    7.051417   6.485762   5.398936   4.859527   5.577270
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144388   0.000000
     8  H    3.390171   2.485985   0.000000
     9  H    3.859854   4.297943   2.485424   0.000000
    10  H    1.082889   2.471410   4.287958   4.942693   0.000000
    11  I    3.034316   5.174560   5.987292   5.231747   3.065067
    12  C    3.855963   5.427147   4.679361   2.686396   4.723195
    13  O    4.215815   6.065881   5.700939   3.888043   4.877154
    14  O    4.804677   6.091408   4.852460   2.477983   5.756295
    15  C    3.860886   5.704666   7.133747   6.896136   3.322332
    16  C    3.927941   5.440199   7.021015   7.091545   3.311255
    17  C    5.288833   6.574000   8.345640   8.563236   4.534570
    18  C    6.272423   7.431758   9.077469   9.270779   5.620338
    19  C    5.889970   7.102574   9.086726   9.424358   4.981638
    20  C    7.556611   8.614225  10.373593  10.650154   6.827799
    21  H    6.204177   7.346198   8.762553   8.853691   5.711654
    22  C    7.243225   8.331061  10.381728  10.785795   6.313047
    23  H    5.484913   6.727821   8.768520   9.130082   4.521692
    24  C    7.985220   9.021902  10.974258  11.347592   7.130174
    25  H    8.365873   9.360959  11.022659  11.274394   7.699521
    26  H    7.851607   8.885078  11.030756  11.499306   6.866546
    27  H    9.045270  10.018133  12.011411  12.426285   8.170779
    28  C    4.626679   6.170484   6.668933   5.975684   4.764478
    29  C    3.611231   4.901525   5.577564   5.332034   3.749536
    30  C    3.500025   4.405475   4.571123   4.356583   3.964409
    31  C    4.446303   5.364447   4.905030   4.107469   5.091860
    32  C    5.304021   6.544293   6.109338   4.897776   5.883079
    33  C    5.358403   6.869678   6.881944   5.774506   5.719227
    34  H    5.126827   6.781091   7.529885   6.874908   5.068552
    35  H    3.137060   3.547901   3.808962   4.154670   3.624370
    36  H    4.815145   5.400002   4.486029   3.688761   5.588567
    37  H    6.267519   7.887837   7.868793   6.570073   6.592883
    38  S    3.420887   4.469425   5.908174   6.266956   3.052482
    39  C    6.524318   7.702997   6.863426   5.289816   7.208480
    40  H    6.708214   7.630486   6.494643   4.952366   7.487723
    41  H    7.424267   8.604387   7.863291   6.374204   8.030073
    42  H    6.651706   8.007077   7.101770   5.227209   7.367165
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.384978   0.000000
    13  O    2.808265   1.256491   0.000000
    14  O    4.582142   1.242435   2.245434   0.000000
    15  C    2.138869   5.372838   4.889106   6.503415   0.000000
    16  C    3.113043   5.955528   5.710990   6.991144   1.341578
    17  C    4.471268   7.433401   7.127942   8.460946   2.405620
    18  C    5.495032   8.197165   7.961756   9.115642   3.547806
    19  C    5.056878   8.256892   7.841945   9.366974   2.962099
    20  C    6.751110   9.560525   9.274177  10.489405   4.707650
    21  H    5.499587   7.850648   7.718070   8.662885   3.816504
    22  C    6.403463   9.615123   9.175593  10.711796   4.287633
    23  H    4.687474   7.956883   7.493479   9.123743   2.784204
    24  C    7.146880  10.206397   9.825659  11.225129   5.012834
    25  H    7.583648  10.224968   9.983171  11.081008   5.615878
    26  H    7.026193  10.315977   9.820731  11.454291   4.980913
    27  H    8.204970  11.282843  10.883544  12.298778   6.068831
    28  C    3.633654   4.741922   4.781294   5.350411   3.503726
    29  C    3.577956   4.645102   4.911964   5.303720   3.441024
    30  C    4.232569   4.286281   4.898996   4.705484   4.586877
    31  C    4.835365   4.015652   4.757772   4.091577   5.529922
    32  C    4.877443   4.110560   4.608283   4.131017   5.580964
    33  C    4.303058   4.475655   4.614475   4.797871   4.661862
    34  H    3.662876   5.397410   5.205714   6.117122   3.055449
    35  H    4.658067   4.650056   5.380216   5.067115   4.990990
    36  H    5.609624   4.215713   5.165629   4.030789   6.468713
    37  H    4.779092   4.983336   4.935316   5.248250   5.106376
    38  S    3.817544   5.748351   5.890045   6.598831   2.886282
    39  C    5.992214   4.544223   5.087223   4.174510   6.911851
    40  H    6.608592   4.749646   5.509422   4.170558   7.628477
    41  H    6.731064   5.566640   5.999998   5.221442   7.432457
    42  H    5.786386   4.080362   4.492387   3.637645   6.939494
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499376   0.000000
    18  C    2.525489   1.399362   0.000000
    19  C    2.513229   1.397795   2.404213   0.000000
    20  C    3.802076   2.423445   1.389173   2.776459   0.000000
    21  H    2.732689   2.152900   1.084841   3.389567   2.144667
    22  C    3.796467   2.424910   2.778189   1.391493   2.404332
    23  H    2.705946   2.146748   3.386643   1.084480   3.860894
    24  C    4.305035   2.806162   2.412786   2.411745   1.392859
    25  H    4.667901   3.402400   2.144152   3.861358   1.084921
    26  H    4.658685   3.403469   3.863049   2.146454   3.390365
    27  H    5.389700   3.890864   3.395880   3.396069   2.153351
    28  C    3.174868   4.173727   4.229972   5.477095   5.536715
    29  C    2.847494   3.996168   4.219524   5.267828   5.583307
    30  C    4.077426   5.276191   5.506587   6.497264   6.846726
    31  C    5.198049   6.405487   6.543342   7.665167   7.868920
    32  C    5.402273   6.538927   6.576464   7.828752   7.862852
    33  C    4.519914   5.533138   5.519226   6.820219   6.768933
    34  H    2.772950   3.526300   3.520277   4.797458   4.763063
    35  H    4.399569   5.572262   5.886489   6.694840   7.193536
    36  H    6.144532   7.373943   7.530313   8.607008   8.848251
    37  H    5.099937   5.981330   5.882895   7.227521   7.034151
    38  S    1.807322   2.747992   3.185604   3.897491   4.502010
    39  C    6.844763   7.968981   7.959478   9.251792   9.205056
    40  H    7.507408   8.678700   8.692611   9.963045   9.957662
    41  H    7.291421   8.272338   8.089845   9.593105   9.247627
    42  H    7.081715   8.263574   8.371712   9.475342   9.630225
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863012   0.000000
    23  H    4.285319   2.150154   0.000000
    24  C    3.393114   1.390454   3.393984   0.000000
    25  H    2.462997   3.389606   4.945796   2.152153   0.000000
    26  H    4.947873   1.084930   2.471183   2.150620   4.290168
    27  H    4.287949   2.152077   4.291453   1.084704   2.482336
    28  C    3.521231   6.542274   5.826170   6.572390   5.917709
    29  C    3.595277   6.414195   5.530369   6.551976   6.052170
    30  C    4.842593   7.667362   6.674409   7.823736   7.266754
    31  C    5.776660   8.825604   7.854033   8.920330   8.200041
    32  C    5.760486   8.939426   8.079472   8.959430   8.130616
    33  C    4.734600   7.869261   7.141585   7.851833   7.044976
    34  H    2.903977   5.775261   5.230682   5.765712   5.164766
    35  H    5.314782   7.869099   6.800519   8.092167   7.652905
    36  H    6.763070   9.782386   8.751532   9.895024   9.165803
    37  H    5.111867   8.196016   7.586333   8.115650   7.244265
    38  S    2.906878   5.031457   4.166672   5.283933   5.137915
    39  C    7.110055  10.345982   9.494431  10.329902   9.404551
    40  H    7.831662  11.086656  10.173435  11.089242  10.156569
    41  H    7.172760  10.590951   9.939359  10.440618   9.328512
    42  H    7.601832  10.607330   9.636248  10.681483   9.896407
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482269   0.000000
    28  C    7.529897   7.574739   0.000000
    29  C    7.374837   7.587016   1.395151   0.000000
    30  C    8.602809   8.849917   2.405731   1.392192   0.000000
    31  C    9.782707   9.933802   2.773928   2.412023   1.391172
    32  C    9.918727   9.949131   2.429055   2.812495   2.426207
    33  C    8.853890   8.824080   1.386986   2.408865   2.769824
    34  H    6.762629   6.745830   1.084702   2.154713   3.391726
    35  H    8.754798   9.110482   3.392811   2.152985   1.084993
    36  H   10.724285  10.906307   3.859534   3.389613   2.141160
    37  H    9.170668   9.039517   2.137813   3.388074   3.855890
    38  S    5.946293   6.325088   2.794191   1.781500   2.726123
    39  C   11.325158  11.296876   3.804395   4.316579   3.811242
    40  H   12.064010  12.066505   4.583645   4.828637   4.026225
    41  H   11.601600  11.353518   4.131916   4.826407   4.481007
    42  H   11.543600  11.662670   4.167492   4.800150   4.410097
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393252   0.000000
    33  C    2.391796   1.398243   0.000000
    34  H    3.858593   3.407146   2.144715   0.000000
    35  H    2.146142   3.402495   3.854435   4.294209   0.000000
    36  H    1.085688   2.148259   3.380721   4.944213   2.456458
    37  H    3.379248   2.151349   1.086126   2.456348   4.940441
    38  S    4.032412   4.592395   4.074084   2.957206   2.844821
    39  C    2.529133   1.504362   2.521111   4.665284   4.673543
    40  H    2.637420   2.156105   3.427304   5.535515   4.696936
    41  H    3.285755   2.154992   2.803244   4.863208   5.388194
    42  H    3.213247   2.151283   2.868476   4.923382   5.281849
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283446   0.000000
    38  S    4.866470   4.931668   0.000000
    39  C    2.737567   2.719450   6.096679   0.000000
    40  H    2.389964   3.776113   6.567999   1.092051   0.000000
    41  H    3.553763   2.706002   6.578313   1.094077   1.771914
    42  H    3.439056   2.838821   6.560861   1.094581   1.768467
                   41         42
    41  H    0.000000
    42  H    1.763016   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.774005   -1.552141    2.938924
      2          6           0       -3.099217   -1.138960    2.856573
      3          6           0       -3.658603   -0.844131    1.619667
      4          6           0       -2.916879   -0.946559    0.442268
      5          6           0       -1.582506   -1.326429    0.561442
      6          6           0       -1.006525   -1.647303    1.783648
      7          1           0       -1.331643   -1.799102    3.897803
      8          1           0       -3.700088   -1.057181    3.755889
      9          1           0       -4.693228   -0.530641    1.539189
     10          1           0        0.028046   -1.962074    1.840487
     11         53           0       -0.304681   -1.436981   -1.160881
     12          6           0       -3.596828   -0.691395   -0.908011
     13          8           0       -3.001523   -1.180111   -1.900753
     14          8           0       -4.666939   -0.060285   -0.893602
     15          6           0        1.765648   -1.015250   -0.828249
     16          6           0        2.248143   -0.203649    0.124817
     17          6           0        3.733744   -0.001238    0.112700
     18          6           0        4.289973    1.282566    0.138578
     19          6           0        4.594585   -1.100465    0.045754
     20          6           0        5.666248    1.460660    0.075718
     21          1           0        3.638348    2.147849    0.198155
     22          6           0        5.973503   -0.922409   -0.010245
     23          1           0        4.175937   -2.100881    0.045652
     24          6           0        6.514565    0.358397    0.002045
     25          1           0        6.078270    2.464264    0.084085
     26          1           0        6.625196   -1.788589   -0.056084
     27          1           0        7.589371    0.498708   -0.039017
     28          6           0        0.212014    2.117816   -0.613265
     29          6           0        0.117499    1.602111    0.679623
     30          6           0       -1.036076    1.834040    1.423713
     31          6           0       -2.082529    2.570761    0.878241
     32          6           0       -2.013986    3.070726   -0.420408
     33          6           0       -0.847446    2.831703   -1.153303
     34          1           0        1.104165    1.943826   -1.205188
     35          1           0       -1.133635    1.421402    2.422423
     36          1           0       -2.978175    2.734434    1.469635
     37          1           0       -0.766499    3.212029   -2.167438
     38         16           0        1.448599    0.713013    1.461557
     39          6           0       -3.159335    3.830003   -1.032600
     40          1           0       -3.953092    4.006142   -0.303561
     41          1           0       -2.827534    4.798038   -1.419669
     42          1           0       -3.589181    3.273578   -1.871488
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2622512           0.1129939           0.1021135
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3364.2743949057 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3364.2374129973 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3364.2320339549 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.09D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.54D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999884    0.014889   -0.000924   -0.003063 Ang=   1.75 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38513667.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for   3558.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.12D-15 for   3073   2355.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for   3558.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.68D-15 for   3073   2355.
 Error on total polarization charges =  0.06463
 SCF Done:  E(RwB97XD) =  -8316.25175977     A.U. after   15 cycles
            NFock= 15  Conv=0.52D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.38
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000007206   -0.000019883   -0.000004401
      2        6           0.000013974   -0.000002391    0.000013586
      3        6           0.000001712    0.000002228    0.000012937
      4        6          -0.000025242    0.000049762    0.000013460
      5        6          -0.000025938   -0.000085422   -0.000037419
      6        6          -0.000004377    0.000002680    0.000011838
      7        1           0.000003569    0.000003785    0.000005155
      8        1           0.000000098   -0.000001269    0.000002744
      9        1           0.000002351   -0.000006976   -0.000009901
     10        1          -0.000011334   -0.000021362    0.000026036
     11       53           0.000090135    0.000066605   -0.000156468
     12        6          -0.000021450    0.000013203   -0.000010287
     13        8           0.000011059    0.000008810    0.000041891
     14        8           0.000001976   -0.000055727   -0.000027672
     15        6          -0.000091481   -0.000047109    0.000063101
     16        6           0.000001809    0.000046761    0.000038401
     17        6          -0.000009298   -0.000012678    0.000011836
     18        6          -0.000009722    0.000003993   -0.000004829
     19        6           0.000000805   -0.000004306   -0.000003140
     20        6          -0.000001125   -0.000001457   -0.000003687
     21        1           0.000001018    0.000001231   -0.000004819
     22        6          -0.000000928    0.000003735   -0.000004794
     23        1           0.000004100   -0.000000259    0.000001954
     24        6          -0.000000881    0.000006354   -0.000004028
     25        1          -0.000002980    0.000001414   -0.000003386
     26        1          -0.000000540    0.000003148    0.000002627
     27        1          -0.000001944    0.000003273   -0.000001234
     28        6           0.000038455   -0.000072924    0.000062069
     29        6           0.000052055    0.000016311   -0.000111725
     30        6          -0.000122291    0.000064359    0.000030303
     31        6           0.000051388   -0.000134589    0.000053199
     32        6           0.000127836    0.000019017   -0.000104561
     33        6          -0.000090190    0.000015421    0.000022001
     34        1           0.000013285   -0.000011285   -0.000011809
     35        1           0.000020791    0.000045738    0.000018598
     36        1          -0.000001597   -0.000000852    0.000016743
     37        1          -0.000001721   -0.000009671    0.000012474
     38       16           0.000031691    0.000019358    0.000031564
     39        6          -0.000020747    0.000044597   -0.000046220
     40        1          -0.000006596    0.000017116    0.000016905
     41        1          -0.000046088   -0.000011293    0.000005294
     42        1           0.000021157    0.000040555    0.000035665
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000156468 RMS     0.000039960

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000801516 RMS     0.000082318
 Search for a local minimum.
 Step number  39 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39
 DE=  4.44D-06 DEPred=-8.81D-06 R=-5.04D-01
 Trust test=-5.04D-01 RLast= 6.75D-02 DXMaxT set to 5.00D-02
 ITU= -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1
 ITU=  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00020   0.00428   0.00708   0.00878   0.01175
     Eigenvalues ---    0.01430   0.01704   0.01757   0.01767   0.01775
     Eigenvalues ---    0.01818   0.01848   0.01935   0.02066   0.02086
     Eigenvalues ---    0.02206   0.02315   0.02331   0.02412   0.02457
     Eigenvalues ---    0.02496   0.02546   0.02592   0.02647   0.02744
     Eigenvalues ---    0.02781   0.02815   0.02864   0.02919   0.02955
     Eigenvalues ---    0.03017   0.03267   0.04745   0.05621   0.05796
     Eigenvalues ---    0.06334   0.08700   0.10540   0.10696   0.11135
     Eigenvalues ---    0.11163   0.11179   0.11387   0.11589   0.11725
     Eigenvalues ---    0.12123   0.12222   0.12232   0.12254   0.12404
     Eigenvalues ---    0.12476   0.12567   0.12872   0.13467   0.14282
     Eigenvalues ---    0.14521   0.16292   0.17221   0.18456   0.18659
     Eigenvalues ---    0.18738   0.18991   0.19202   0.19359   0.19472
     Eigenvalues ---    0.19612   0.19681   0.19936   0.20157   0.21255
     Eigenvalues ---    0.21401   0.23826   0.24674   0.26123   0.26759
     Eigenvalues ---    0.28555   0.28792   0.29935   0.31701   0.32354
     Eigenvalues ---    0.32941   0.33317   0.34208   0.34679   0.35643
     Eigenvalues ---    0.35974   0.36028   0.36103   0.36143   0.36158
     Eigenvalues ---    0.36244   0.36266   0.36316   0.36322   0.36410
     Eigenvalues ---    0.36498   0.36709   0.37811   0.39866   0.40171
     Eigenvalues ---    0.42265   0.42389   0.42562   0.42730   0.43175
     Eigenvalues ---    0.47280   0.47480   0.47726   0.47791   0.48030
     Eigenvalues ---    0.48251   0.51614   0.51663   0.51721   0.54923
     Eigenvalues ---    0.57089   0.71736   0.78400   0.98384   3.96563
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    39   38   37   36   35   34   33   32   31   30
 RFO step:  Lambda=-2.84542698D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 RFO-DIIS uses    7 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.40100    0.59900    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00809492 RMS(Int)=  0.00002614
 Iteration  2 RMS(Cart)=  0.00003894 RMS(Int)=  0.00000093
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000093
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62780  -0.00001  -0.00007   0.00009   0.00002   2.62782
    R2        2.62716  -0.00000   0.00005  -0.00014  -0.00008   2.62707
    R3        2.04939   0.00000   0.00001  -0.00001  -0.00000   2.04939
    R4        2.62514   0.00001  -0.00001  -0.00002  -0.00003   2.62511
    R5        2.04972   0.00000   0.00001  -0.00001  -0.00000   2.04972
    R6        2.63677   0.00001   0.00009  -0.00003   0.00006   2.63683
    R7        2.04859  -0.00000  -0.00000  -0.00001  -0.00002   2.04858
    R8        2.63144   0.00004   0.00024  -0.00031  -0.00007   2.63137
    R9        2.89732  -0.00001   0.00029  -0.00044  -0.00015   2.89717
   R10        2.62427   0.00005   0.00005   0.00014   0.00019   2.62446
   R11        4.05805   0.00009   0.00126  -0.00040   0.00086   4.05891
   R12        2.04636  -0.00001  -0.00004  -0.00002  -0.00005   2.04631
   R13        4.04188  -0.00001   0.00097  -0.00239  -0.00142   4.04046
   R14        2.37442  -0.00003  -0.00008   0.00003  -0.00005   2.37437
   R15        2.34786  -0.00003   0.00017  -0.00035  -0.00018   2.34769
   R16        2.53522   0.00010  -0.00015   0.00002  -0.00013   2.53509
   R17        2.83341  -0.00002  -0.00022   0.00022   0.00001   2.83342
   R18        3.41534   0.00001   0.00012  -0.00073  -0.00061   3.41473
   R19        2.64441  -0.00001   0.00002  -0.00007  -0.00005   2.64436
   R20        2.64145   0.00000  -0.00009   0.00010   0.00001   2.64146
   R21        2.62516  -0.00001  -0.00005   0.00007   0.00002   2.62517
   R22        2.05005  -0.00000   0.00002  -0.00003  -0.00001   2.05004
   R23        2.62954   0.00000   0.00006  -0.00009  -0.00003   2.62951
   R24        2.04937  -0.00000   0.00001  -0.00001  -0.00000   2.04937
   R25        2.63212  -0.00001   0.00001  -0.00004  -0.00003   2.63209
   R26        2.05020  -0.00000   0.00001  -0.00001  -0.00001   2.05019
   R27        2.62758   0.00000   0.00003  -0.00001   0.00002   2.62759
   R28        2.05022  -0.00000  -0.00001  -0.00000  -0.00001   2.05021
   R29        2.04979  -0.00000  -0.00001   0.00000  -0.00000   2.04979
   R30        2.63645  -0.00008   0.00024  -0.00043  -0.00019   2.63626
   R31        2.62102   0.00004  -0.00040   0.00057   0.00016   2.62119
   R32        2.04979   0.00002   0.00002  -0.00002   0.00000   2.04979
   R33        2.63086   0.00006  -0.00040   0.00058   0.00018   2.63104
   R34        3.36655  -0.00002   0.00027  -0.00044  -0.00017   3.36637
   R35        2.62893  -0.00008   0.00017  -0.00031  -0.00014   2.62879
   R36        2.05034  -0.00002  -0.00001  -0.00003  -0.00004   2.05029
   R37        2.63286   0.00010  -0.00026   0.00054   0.00028   2.63314
   R38        2.05165   0.00001  -0.00003   0.00003   0.00001   2.05166
   R39        2.64230  -0.00007   0.00020  -0.00031  -0.00011   2.64218
   R40        2.84283   0.00009   0.00012   0.00017   0.00030   2.84313
   R41        2.05248  -0.00002   0.00000  -0.00001  -0.00001   2.05247
   R42        2.06368   0.00001   0.00000   0.00007   0.00007   2.06374
   R43        2.06751  -0.00002  -0.00017   0.00011  -0.00006   2.06744
   R44        2.06846  -0.00005   0.00010  -0.00024  -0.00014   2.06832
    A1        2.09120   0.00000   0.00001  -0.00001   0.00000   2.09121
    A2        2.10453  -0.00000   0.00003   0.00004   0.00007   2.10460
    A3        2.08745  -0.00000  -0.00004  -0.00003  -0.00008   2.08738
    A4        2.09387  -0.00000  -0.00020   0.00014  -0.00005   2.09382
    A5        2.09582   0.00000   0.00012  -0.00005   0.00007   2.09589
    A6        2.09344   0.00000   0.00008  -0.00010  -0.00002   2.09342
    A7        2.11964   0.00001   0.00024  -0.00023   0.00001   2.11965
    A8        2.10806  -0.00000   0.00003   0.00004   0.00007   2.10814
    A9        2.05547  -0.00001  -0.00027   0.00019  -0.00008   2.05539
   A10        2.04564   0.00000   0.00002   0.00012   0.00014   2.04578
   A11        2.08884   0.00001  -0.00040   0.00029  -0.00011   2.08873
   A12        2.14807  -0.00001   0.00040  -0.00045  -0.00005   2.14803
   A13        2.13625  -0.00004  -0.00035   0.00013  -0.00023   2.13603
   A14        2.11252   0.00003   0.00008  -0.00008   0.00000   2.11252
   A15        2.03441   0.00001   0.00027  -0.00004   0.00022   2.03463
   A16        2.07896   0.00002   0.00031  -0.00017   0.00014   2.07910
   A17        2.09867  -0.00005  -0.00048   0.00010  -0.00038   2.09829
   A18        2.10553   0.00002   0.00017   0.00007   0.00024   2.10577
   A19        2.02762   0.00014   0.00154  -0.00207  -0.00053   2.02709
   A20        2.00532  -0.00004  -0.00003   0.00028   0.00025   2.00557
   A21        2.04463   0.00003  -0.00004  -0.00016  -0.00020   2.04443
   A22        2.23294   0.00001   0.00008  -0.00013  -0.00005   2.23289
   A23        2.18693   0.00080  -0.00010   0.00144   0.00133   2.18826
   A24        2.01780  -0.00028  -0.00040   0.00020  -0.00020   2.01760
   A25        2.30927   0.00045  -0.00156   0.00198   0.00042   2.30969
   A26        1.95609  -0.00017   0.00197  -0.00220  -0.00022   1.95587
   A27        2.11476  -0.00003  -0.00088   0.00080  -0.00008   2.11468
   A28        2.09951   0.00003   0.00071  -0.00072  -0.00000   2.09951
   A29        2.06866   0.00000   0.00012  -0.00004   0.00008   2.06874
   A30        2.10665   0.00000  -0.00000  -0.00004  -0.00005   2.10660
   A31        2.08749   0.00000  -0.00007   0.00009   0.00003   2.08751
   A32        2.08900  -0.00000   0.00007  -0.00005   0.00002   2.08902
   A33        2.10783  -0.00001  -0.00013   0.00007  -0.00006   2.10777
   A34        2.08025   0.00001   0.00014  -0.00005   0.00009   2.08034
   A35        2.09507   0.00000  -0.00001  -0.00002  -0.00003   2.09504
   A36        2.09940   0.00000  -0.00005   0.00005  -0.00000   2.09940
   A37        2.08804  -0.00000   0.00001  -0.00003  -0.00002   2.08802
   A38        2.09574   0.00000   0.00004  -0.00002   0.00002   2.09576
   A39        2.09801   0.00000   0.00005  -0.00004   0.00001   2.09801
   A40        2.08839   0.00000   0.00004  -0.00005  -0.00001   2.08838
   A41        2.09676  -0.00000  -0.00008   0.00009   0.00000   2.09677
   A42        2.08568   0.00000   0.00002   0.00000   0.00002   2.08570
   A43        2.09801  -0.00000  -0.00003   0.00002  -0.00001   2.09800
   A44        2.09948   0.00000   0.00001  -0.00002  -0.00001   2.09947
   A45        2.09362   0.00001  -0.00008   0.00002  -0.00007   2.09355
   A46        2.09686  -0.00001   0.00002   0.00007   0.00009   2.09694
   A47        2.09249   0.00001   0.00005  -0.00005   0.00000   2.09249
   A48        2.08272   0.00000   0.00024  -0.00027  -0.00003   2.08269
   A49        2.14195  -0.00007  -0.00184   0.00248   0.00063   2.14259
   A50        2.05745   0.00006   0.00168  -0.00237  -0.00069   2.05675
   A51        2.09664   0.00000  -0.00010   0.00019   0.00009   2.09673
   A52        2.09800  -0.00000  -0.00018   0.00000  -0.00018   2.09782
   A53        2.08826   0.00000   0.00028  -0.00017   0.00012   2.08838
   A54        2.11589  -0.00001  -0.00019   0.00020   0.00001   2.11590
   A55        2.07921  -0.00000   0.00003  -0.00012  -0.00008   2.07913
   A56        2.08773   0.00001   0.00014  -0.00004   0.00010   2.08784
   A57        2.05812  -0.00000   0.00031  -0.00048  -0.00018   2.05794
   A58        2.12113  -0.00000   0.00042  -0.00012   0.00031   2.12144
   A59        2.10385   0.00001  -0.00076   0.00063  -0.00013   2.10372
   A60        2.11903   0.00000  -0.00020   0.00040   0.00021   2.11923
   A61        2.07928   0.00000   0.00028  -0.00042  -0.00013   2.07915
   A62        2.08487  -0.00000  -0.00009   0.00001  -0.00007   2.08480
   A63        1.83282   0.00006  -0.00395   0.00501   0.00106   1.83389
   A64        1.94242  -0.00000  -0.00014  -0.00044  -0.00058   1.94184
   A65        1.93869   0.00005   0.00079   0.00000   0.00079   1.93948
   A66        1.93296   0.00002  -0.00044   0.00049   0.00005   1.93301
   A67        1.89010  -0.00004   0.00040  -0.00077  -0.00037   1.88973
   A68        1.88409   0.00000  -0.00051   0.00033  -0.00018   1.88392
   A69        1.87312  -0.00003  -0.00012   0.00041   0.00028   1.87340
    D1        0.01865   0.00000  -0.00023   0.00025   0.00002   0.01867
    D2       -3.13485  -0.00000   0.00000   0.00003   0.00003  -3.13482
    D3       -3.12554   0.00001  -0.00036   0.00034  -0.00002  -3.12557
    D4        0.00414  -0.00000  -0.00013   0.00012  -0.00001   0.00413
    D5       -0.00067   0.00001  -0.00022  -0.00009  -0.00031  -0.00097
    D6        3.13458   0.00001  -0.00071   0.00098   0.00027   3.13485
    D7       -3.13969   0.00000  -0.00008  -0.00018  -0.00026  -3.13995
    D8       -0.00444   0.00001  -0.00058   0.00090   0.00032  -0.00412
    D9       -0.00502  -0.00001   0.00007   0.00008   0.00015  -0.00487
   D10        3.13064  -0.00002   0.00039  -0.00064  -0.00024   3.13040
   D11       -3.13472  -0.00000  -0.00016   0.00030   0.00014  -3.13458
   D12        0.00094  -0.00001   0.00017  -0.00042  -0.00025   0.00069
   D13       -0.02578   0.00001   0.00052  -0.00055  -0.00003  -0.02582
   D14        3.07893  -0.00002   0.00110  -0.00192  -0.00082   3.07811
   D15        3.12157   0.00001   0.00020   0.00015   0.00035   3.12192
   D16       -0.05690  -0.00002   0.00079  -0.00122  -0.00043  -0.05734
   D17        0.04469   0.00000  -0.00100   0.00073  -0.00027   0.04442
   D18       -3.09321  -0.00002   0.00127  -0.00125   0.00002  -3.09319
   D19       -3.05866   0.00003  -0.00158   0.00213   0.00054  -3.05812
   D20        0.08662   0.00001   0.00068   0.00015   0.00083   0.08745
   D21       -2.78559  -0.00001  -0.00288   0.00317   0.00029  -2.78531
   D22        0.33191  -0.00004  -0.00257   0.00293   0.00035   0.33227
   D23        0.31685  -0.00004  -0.00227   0.00173  -0.00054   0.31632
   D24       -2.84882  -0.00007  -0.00196   0.00149  -0.00047  -2.84930
   D25       -0.03206  -0.00001   0.00085  -0.00041   0.00044  -0.03162
   D26        3.11590  -0.00001   0.00135  -0.00149  -0.00014   3.11576
   D27        3.10599   0.00002  -0.00132   0.00148   0.00017   3.10616
   D28       -0.02923   0.00001  -0.00082   0.00040  -0.00041  -0.02964
   D29        2.60182   0.00007  -0.00012  -0.00232  -0.00244   2.59938
   D30       -0.53629   0.00005   0.00202  -0.00418  -0.00217  -0.53845
   D31       -0.50271  -0.00030  -0.00481   0.00732   0.00251  -0.50020
   D32       -3.08195  -0.00015   0.00564  -0.00595  -0.00030  -3.08225
   D33        0.06618  -0.00021   0.00111  -0.00047   0.00064   0.06681
   D34        2.25449  -0.00004  -0.00422   0.00407  -0.00015   2.25434
   D35       -0.86284  -0.00002  -0.00184   0.00200   0.00016  -0.86268
   D36       -0.89232   0.00000  -0.00060  -0.00029  -0.00089  -0.89321
   D37        2.27354   0.00002   0.00179  -0.00236  -0.00058   2.27296
   D38       -0.88381  -0.00019  -0.00655   0.00783   0.00128  -0.88253
   D39        2.26414  -0.00024  -0.01097   0.01316   0.00219   2.26633
   D40       -3.09857   0.00002   0.00250  -0.00215   0.00035  -3.09821
   D41        0.03205   0.00001   0.00211  -0.00174   0.00037   0.03242
   D42        0.01918   0.00000   0.00017  -0.00012   0.00004   0.01922
   D43       -3.13338  -0.00001  -0.00023   0.00029   0.00006  -3.13333
   D44        3.10461  -0.00002  -0.00230   0.00186  -0.00044   3.10417
   D45       -0.04532  -0.00002  -0.00184   0.00158  -0.00026  -0.04558
   D46       -0.01335  -0.00000   0.00004  -0.00017  -0.00013  -0.01349
   D47        3.11990   0.00000   0.00050  -0.00045   0.00005   3.11995
   D48       -0.01358  -0.00000  -0.00009   0.00014   0.00005  -0.01353
   D49        3.12781  -0.00001  -0.00029   0.00029   0.00000   3.12781
   D50        3.13900   0.00001   0.00031  -0.00028   0.00003   3.13903
   D51       -0.00281   0.00000   0.00011  -0.00012  -0.00001  -0.00282
   D52        0.00188  -0.00000  -0.00032   0.00046   0.00013   0.00201
   D53        3.13551   0.00000   0.00014  -0.00002   0.00012   3.13563
   D54       -3.13130  -0.00001  -0.00079   0.00074  -0.00005  -3.13135
   D55        0.00233  -0.00000  -0.00033   0.00026  -0.00006   0.00226
   D56        0.00174  -0.00000  -0.00019   0.00014  -0.00005   0.00169
   D57       -3.13308  -0.00000  -0.00024   0.00017  -0.00008  -3.13316
   D58       -3.13964   0.00000   0.00001  -0.00001  -0.00000  -3.13964
   D59        0.00872   0.00000  -0.00004   0.00001  -0.00004   0.00869
   D60        0.00406   0.00000   0.00040  -0.00044  -0.00004   0.00402
   D61        3.13888   0.00000   0.00045  -0.00046  -0.00001   3.13887
   D62       -3.12953  -0.00000  -0.00007   0.00004  -0.00003  -3.12956
   D63        0.00529   0.00000  -0.00002   0.00002   0.00000   0.00529
   D64       -0.02105   0.00001  -0.00080   0.00211   0.00132  -0.01973
   D65       -3.11190   0.00009  -0.00273   0.00612   0.00338  -3.10852
   D66       -3.14001  -0.00001  -0.00030   0.00043   0.00013  -3.13989
   D67        0.05233   0.00006  -0.00224   0.00443   0.00219   0.05451
   D68        0.01884   0.00000  -0.00012  -0.00015  -0.00026   0.01857
   D69       -3.12274  -0.00002  -0.00002  -0.00110  -0.00112  -3.12386
   D70        3.13786   0.00003  -0.00061   0.00154   0.00093   3.13878
   D71       -0.00372   0.00000  -0.00051   0.00058   0.00007  -0.00365
   D72        0.00238  -0.00000   0.00084  -0.00174  -0.00091   0.00147
   D73        3.11825   0.00004   0.00076  -0.00051   0.00025   3.11850
   D74        3.09567  -0.00008   0.00259  -0.00542  -0.00283   3.09284
   D75       -0.07164  -0.00003   0.00251  -0.00418  -0.00167  -0.07331
   D76       -0.60585   0.00007  -0.01016   0.01465   0.00449  -0.60137
   D77        2.58579   0.00015  -0.01204   0.01854   0.00650   2.59229
   D78        0.01921  -0.00002   0.00003  -0.00060  -0.00057   0.01865
   D79        3.13229   0.00003  -0.00036   0.00123   0.00088   3.13316
   D80       -3.09680  -0.00006   0.00011  -0.00183  -0.00172  -3.09852
   D81        0.01627  -0.00002  -0.00028   0.00000  -0.00028   0.01600
   D82       -0.02136   0.00003  -0.00092   0.00251   0.00159  -0.01976
   D83        3.10656   0.00005  -0.00302   0.00451   0.00149   3.10805
   D84       -3.13429  -0.00001  -0.00053   0.00068   0.00015  -3.13415
   D85       -0.00637   0.00000  -0.00263   0.00267   0.00004  -0.00633
   D86        0.00232  -0.00002   0.00096  -0.00214  -0.00118   0.00115
   D87       -3.13928   0.00000   0.00086  -0.00118  -0.00032  -3.13960
   D88       -3.12574  -0.00004   0.00303  -0.00411  -0.00108  -3.12682
   D89        0.01584  -0.00002   0.00293  -0.00315  -0.00022   0.01562
   D90        0.10199  -0.00000   0.01312  -0.03408  -0.02095   0.08104
   D91        2.20946  -0.00002   0.01407  -0.03536  -0.02128   2.18817
   D92       -1.99399  -0.00002   0.01414  -0.03453  -0.02038  -2.01438
   D93       -3.05363   0.00001   0.01098  -0.03204  -0.02106  -3.07469
   D94       -0.94617  -0.00000   0.01193  -0.03332  -0.02139  -0.96755
   D95        1.13357  -0.00000   0.01200  -0.03249  -0.02049   1.11308
         Item               Value     Threshold  Converged?
 Maximum Force            0.000802     0.000450     NO 
 RMS     Force            0.000082     0.000300     YES
 Maximum Displacement     0.046041     0.001800     NO 
 RMS     Displacement     0.008087     0.001200     NO 
 Predicted change in Energy=-1.424349D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.336410   -2.977406    2.172269
      2          6           0       -2.691560   -2.699491    2.313867
      3          6           0       -3.370341   -2.024514    1.307193
      4          6           0       -2.721042   -1.606870    0.144871
      5          6           0       -1.356406   -1.866846    0.049299
      6          6           0       -0.660313   -2.558492    1.032083
      7          1           0       -0.800019   -3.516746    2.945261
      8          1           0       -3.221929   -3.018786    3.204518
      9          1           0       -4.428993   -1.810057    1.399119
     10          1           0        0.396343   -2.765900    0.917845
     11         53           0       -0.217986   -1.199910   -1.645575
     12          6           0       -3.526129   -0.939592   -0.976300
     13          8           0       -2.978201   -0.961997   -2.106774
     14          8           0       -4.636529   -0.470986   -0.674912
     15          6           0        1.832368   -0.720948   -1.273824
     16          6           0        2.327419   -0.277366   -0.108572
     17          6           0        3.786851    0.066392   -0.113602
     18          6           0        4.242281    1.298265    0.369311
     19          6           0        4.721590   -0.834288   -0.632141
     20          6           0        5.590720    1.627458    0.312987
     21          1           0        3.532856    2.007305    0.782648
     22          6           0        6.073179   -0.507345   -0.682346
     23          1           0        4.383049   -1.800180   -0.990661
     24          6           0        6.512697    0.725280   -0.212405
     25          1           0        5.923141    2.592540    0.680621
     26          1           0        6.783867   -1.222299   -1.083376
     27          1           0        7.566314    0.980545   -0.248569
     28          6           0        0.056288    1.922468    0.183513
     29          6           0        0.115000    0.959289    1.190986
     30          6           0       -0.982844    0.780504    2.028383
     31          6           0       -2.125250    1.555605    1.857262
     32          6           0       -2.208538    2.505142    0.840894
     33          6           0       -1.096826    2.673559    0.009843
     34          1           0        0.903322    2.071780   -0.477411
     35          1           0       -0.960554    0.020856    2.802719
     36          1           0       -2.974747    1.397033    2.514479
     37          1           0       -1.133882    3.408191   -0.789280
     38         16           0        1.573223   -0.012292    1.511974
     39          6           0       -3.456057    3.317328    0.622660
     40          1           0       -4.201183    3.113765    1.394671
     41          1           0       -3.235672    4.388898    0.632663
     42          1           0       -3.904741    3.085664   -0.348400
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390581   0.000000
     3  C    2.406913   1.389148   0.000000
     4  C    2.811746   2.428834   1.395352   0.000000
     5  C    2.395985   2.757572   2.379725   1.392463   0.000000
     6  C    1.390187   2.405996   2.775800   2.437074   1.388806
     7  H    1.084491   2.155108   3.393609   3.896170   3.379103
     8  H    2.149984   1.084666   2.147195   3.406734   3.842206
     9  H    3.394779   2.155581   1.084060   2.128736   3.356490
    10  H    2.149592   3.389459   3.858646   3.414517   2.152858
    11  I    4.357327   4.903519   4.397290   3.104288   2.147884
    12  C    4.342929   3.823474   2.532917   1.533117   2.572810
    13  O    5.006751   4.758479   3.596928   2.356246   2.845632
    14  O    5.027858   4.204990   2.818762   2.373050   3.637597
    15  C    5.196952   6.103448   5.952236   4.850886   3.637584
    16  C    5.090785   6.076598   6.125470   5.226736   4.015213
    17  C    6.382611   7.450673   7.590517   6.724529   5.497003
    18  C    7.256295   8.236595   8.358977   7.548381   6.439382
    19  C    7.011208   8.192236   8.405772   7.522859   6.202627
    20  C    8.523311   9.556263   9.727588   8.920456   7.780890
    21  H    7.105502   7.952479   8.011545   7.251226   6.281062
    22  C    8.315770   9.518584   9.769347   8.901212   7.588299
    23  H    6.640948   7.859946   8.089840   7.196868   5.833293
    24  C    9.000280  10.140486  10.370390   9.530400   8.289174
    25  H    9.270944  10.241394  10.396086   9.625175   8.560170
    26  H    8.922921  10.173842  10.462615   9.591652   8.243933
    27  H   10.039140  11.195210  11.448197  10.615047   9.370768
    28  C    5.468412   5.783735   5.346318   4.491246   4.046310
    29  C    4.308953   4.745979   4.589574   3.965182   3.384601
    30  C    3.777248   3.887361   3.753450   3.502643   3.326378
    31  C    4.611907   4.316832   3.830154   3.645340   3.946267
    32  C    5.708896   5.430577   4.699469   4.201875   4.524050
    33  C    6.055319   6.059817   5.378093   4.580217   4.547991
    34  H    6.126294   6.593894   6.182931   5.201511   4.571277
    35  H    3.086796   3.261233   3.496743   3.579521   3.361761
    36  H    4.683692   4.111199   3.649798   3.834429   4.398756
    37  H    7.041849   7.025644   6.237888   5.342524   5.345910
    38  S    4.206407   5.104160   5.341330   4.780415   3.763179
    39  C    6.820401   6.296567   5.386206   5.001626   5.622539
    40  H    6.775983   6.076004   5.205753   5.102667   5.891457
    41  H    7.761444   7.305325   6.450193   6.037551   6.557918
    42  H    7.050596   6.482862   5.398194   4.864601   5.583864
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144300   0.000000
     8  H    3.390166   2.486127   0.000000
     9  H    3.859769   4.297999   2.485457   0.000000
    10  H    1.082862   2.470925   4.287741   4.942582   0.000000
    11  I    3.035004   5.175159   5.987937   5.232114   3.066080
    12  C    3.855818   5.426973   4.679191   2.686166   4.723237
    13  O    4.215901   6.065829   5.700843   3.887838   4.877492
    14  O    4.804352   6.091068   4.852046   2.477456   5.756153
    15  C    3.860988   5.704965   7.133128   6.894593   3.323764
    16  C    3.928253   5.440620   7.020485   7.090230   3.312912
    17  C    5.289601   6.575325   8.345732   8.562095   4.536662
    18  C    6.272900   7.432674   9.076881   9.268935   5.622239
    19  C    5.891299   7.105037   9.087985   9.423975   4.984109
    20  C    7.557426   8.615872  10.373588  10.648513   6.830007
    21  H    6.204143   7.346145   8.760946   8.851177   5.713097
    22  C    7.244749   8.334079  10.383356  10.785414   6.315706
    23  H    5.486531   6.730696   8.770417   9.130346   4.524249
    24  C    7.986488   9.024492  10.975261  11.346608   7.132713
    25  H    8.366512   9.362310  11.022220  11.272346   7.701601
    26  H    7.853432   8.888741  11.033103  11.499411   6.869356
    27  H    9.046670  10.021063  12.012687  12.425366   8.173424
    28  C    4.616556   6.159997   6.655011   5.960469   4.757696
    29  C    3.605709   4.893836   5.569065   5.325455   3.745769
    30  C    3.499362   4.397778   4.564143   4.356939   3.963891
    31  C    4.444407   5.354318   4.893144   4.104243   5.090809
    32  C    5.298485   6.532643   6.093231   4.884975   5.880069
    33  C    5.348820   6.857452   6.864751   5.756409   5.713294
    34  H    5.114972   6.771091   7.515860   6.857376   5.060327
    35  H    3.142981   3.544110   3.809814   4.165621   3.627661
    36  H    4.816667   5.390756   4.476238   3.693817   5.589589
    37  H    6.256431   7.874835   7.849612   6.548050   6.585990
    38  S    3.420835   4.468533   5.907385   6.266681   3.052932
    39  C    6.519898   7.691137   6.845959   5.276322   7.206510
    40  H    6.696546   7.611565   6.468590   4.929091   7.478975
    41  H    7.420123   8.589513   7.841454   6.359128   8.028947
    42  H    6.654963   8.004956   7.096039   5.224629   7.371804
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.385189   0.000000
    13  O    2.808575   1.256463   0.000000
    14  O    4.582253   1.242342   2.245300   0.000000
    15  C    2.138119   5.371202   4.888096   6.501369   0.000000
    16  C    3.113286   5.954453   5.710615   6.989620   1.341511
    17  C    4.470926   7.432087   7.127148   8.459147   2.405415
    18  C    5.494964   8.195539   7.960851   9.113392   3.547506
    19  C    5.055703   8.255568   7.840767   9.365266   2.961791
    20  C    6.750632   9.558710   9.272913  10.486945   4.707249
    21  H    5.500119   7.849036   7.717472   8.660558   3.816295
    22  C    6.402047   9.613530   9.174049  10.709772   4.287185
    23  H    4.686017   7.955872   7.492413   9.122457   2.784043
    24  C    7.145798  10.204576   9.824087  11.222754   5.012352
    25  H    7.583357  10.223016   9.981893  11.078325   5.615469
    26  H    7.024422  10.314427   9.819015  11.452368   4.980458
    27  H    8.203739  11.280905  10.881782  12.296263   6.068309
    28  C    3.629054   4.729722   4.772177   5.337419   3.502276
    29  C    3.580377   4.643350   4.912683   5.301348   3.442068
    30  C    4.243232   4.295946   4.910935   4.714174   4.591770
    31  C    4.847720   4.027101   4.772780   4.101889   5.536166
    32  C    4.885922   4.111500   4.615428   4.129182   5.586467
    33  C    4.303084   4.464174   4.608352   4.783989   4.663760
    34  H    3.650465   5.379339   5.188915   6.098738   3.049054
    35  H    4.672151   4.667506   5.398150   5.084153   4.996887
    36  H    5.625825   4.236671   5.188547   4.052558   6.476530
    37  H    4.775636   4.965988   4.922992   5.227775   5.107172
    38  S    3.819553   5.749329   5.891752   6.599537   2.886177
    39  C    6.002953   4.547852   5.098116   4.174749   6.918943
    40  H    6.611864   4.744144   5.510684   4.162107   7.630834
    41  H    6.747708   5.573682   6.016883   5.224042   7.445149
    42  H    5.800084   4.091490   4.509315   3.645803   6.947023
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499379   0.000000
    18  C    2.525408   1.399333   0.000000
    19  C    2.513233   1.397799   2.404251   0.000000
    20  C    3.802000   2.423396   1.389183   2.776481   0.000000
    21  H    2.732595   2.152887   1.084836   3.389597   2.144684
    22  C    3.796423   2.424858   2.778200   1.391476   2.404337
    23  H    2.706041   2.146806   3.386695   1.084479   3.860916
    24  C    4.304955   2.806089   2.412778   2.411741   1.392840
    25  H    4.667806   3.402345   2.144144   3.861375   1.084916
    26  H    4.658655   3.403423   3.863056   2.146428   3.390360
    27  H    5.389616   3.890788   3.395868   3.396057   2.153326
    28  C    3.175314   4.177367   4.236353   5.479967   5.543801
    29  C    2.848326   3.997712   4.221907   5.268906   5.585771
    30  C    4.079646   5.277125   5.506590   6.498193   6.846288
    31  C    5.201014   6.407417   6.544132   7.667329   7.869316
    32  C    5.405436   6.542420   6.579666   7.832515   7.866222
    33  C    4.521884   5.537405   5.525098   6.824302   6.775654
    34  H    2.771747   3.531102   3.530427   4.800869   4.774291
    35  H    4.401740   5.571791   5.884109   6.694497   7.190210
    36  H    6.147925   7.375407   7.529741   8.608927   8.846858
    37  H    5.101695   5.986466   5.890437   7.232556   7.043172
    38  S    1.806999   2.747515   3.185453   3.896809   4.501848
    39  C    6.848731   7.973104   7.962739   9.256584   9.208460
    40  H    7.508805   8.681593   8.697097   9.965489   9.962957
    41  H    7.298728   8.279903   8.095748   9.602052   9.253806
    42  H    7.085712   8.266301   8.371611   9.479458   9.629516
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863018   0.000000
    23  H    4.285370   2.150121   0.000000
    24  C    3.393106   1.390462   3.393970   0.000000
    25  H    2.463000   3.389613   4.945813   2.152146   0.000000
    26  H    4.947874   1.084925   2.471127   2.150625   4.290167
    27  H    4.287940   2.152076   4.291423   1.084701   2.482325
    28  C    3.528836   6.546501   5.827320   6.578391   5.925882
    29  C    3.598169   6.415627   5.530867   6.553990   6.054955
    30  C    4.842360   7.667729   6.675879   7.823511   7.265850
    31  C    5.776936   8.827208   7.856838   8.921160   8.199775
    32  C    5.763232   8.943275   8.083280   8.963107   8.133728
    33  C    4.740789   7.874404   7.144535   7.858118   7.052407
    34  H    2.916566   5.781116   5.231061   5.774806   5.177916
    35  H    5.312006   7.867532   6.801470   8.089294   7.648668
    36  H    6.761699   9.783216   8.754733   9.894380   9.163225
    37  H    5.119754   8.202718   7.589744   8.124098   7.254479
    38  S    2.907035   5.030877   4.165915   5.283550   5.137907
    39  C    7.112430  10.350725   9.499646  10.334027   9.407339
    40  H    7.836721  11.090038  10.174758  11.093908  10.162849
    41  H    7.176869  10.599865   9.949109  10.448298   9.333437
    42  H    7.599999  10.610378   9.642170  10.682366   9.893904
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482267   0.000000
    28  C    7.533584   7.581187   0.000000
    29  C    7.376030   7.589127   1.395050   0.000000
    30  C    8.603259   8.849443   2.405707   1.392286   0.000000
    31  C    9.784501   9.934366   2.774010   2.412102   1.391098
    32  C    9.922700   9.952842   2.429217   2.812660   2.426280
    33  C    8.858790   8.830802   1.387073   2.408805   2.769685
    34  H    6.767493   6.755637   1.084703   2.154678   3.391758
    35  H    8.753469   9.107076   3.392689   2.152942   1.084969
    36  H   10.725484  10.905131   3.859620   3.389660   2.141046
    37  H    9.177073   9.048715   2.137803   3.387961   3.855746
    38  S    5.945651   6.324743   2.794494   1.781408   2.725561
    39  C   11.330261  11.300985   3.804609   4.316920   3.811603
    40  H   12.067041  12.071655   4.583902   4.828322   4.025345
    41  H   11.611265  11.361176   4.137875   4.827105   4.477027
    42  H   11.547514  11.663044   4.162416   4.800990   4.415919
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393400   0.000000
    33  C    2.391743   1.398182   0.000000
    34  H    3.858676   3.407257   2.144795   0.000000
    35  H    2.146127   3.402632   3.854291   4.294133   0.000000
    36  H    1.085691   2.148458   3.380726   4.944301   2.456404
    37  H    3.379212   2.151244   1.086119   2.456309   4.940298
    38  S    4.031901   4.592335   4.074230   2.958002   2.843791
    39  C    2.529617   1.504518   2.521102   4.665376   4.674069
    40  H    2.636542   2.155859   3.427618   5.535919   4.695782
    41  H    3.280279   2.155667   2.811575   4.871608   5.381923
    42  H    3.220655   2.151402   2.860517   4.915493   5.290637
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283500   0.000000
    38  S    4.865722   4.931926   0.000000
    39  C    2.738279   2.719252   6.096795   0.000000
    40  H    2.388573   3.776860   6.567325   1.092086   0.000000
    41  H    3.544089   2.720520   6.577927   1.094043   1.771676
    42  H    3.451440   2.824192   6.562501   1.094506   1.768322
                   41         42
    41  H    0.000000
    42  H    1.763110   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.776092   -1.522347    2.949861
      2          6           0       -3.101103   -1.109756    2.861365
      3          6           0       -3.658633   -0.827727    1.620659
      4          6           0       -2.915280   -0.942766    0.445414
      5          6           0       -1.581219   -1.321778    0.570251
      6          6           0       -1.007042   -1.629678    1.796751
      7          1           0       -1.335046   -1.759397    3.911841
      8          1           0       -3.703260   -1.018450    3.758901
      9          1           0       -4.693115   -0.515078    1.535323
     10          1           0        0.027244   -1.944333    1.858689
     11         53           0       -0.300967   -1.450763   -1.149551
     12          6           0       -3.593615   -0.702576   -0.908328
     13          8           0       -2.997336   -1.202032   -1.895087
     14          8           0       -4.663657   -0.071400   -0.901902
     15          6           0        1.767350   -1.021670   -0.818647
     16          6           0        2.248657   -0.200507    0.126703
     17          6           0        3.734072    0.003181    0.112861
     18          6           0        4.288966    1.287722    0.126317
     19          6           0        4.595955   -1.095824    0.056397
     20          6           0        5.665064    1.466562    0.061532
     21          1           0        3.636482    2.152878    0.177694
     22          6           0        5.974661   -0.916922   -0.001634
     23          1           0        4.178344   -2.096627    0.065925
     24          6           0        6.514442    0.364492   -0.001736
     25          1           0        6.076075    2.470609    0.060195
     26          1           0        6.627208   -1.782846   -0.039320
     27          1           0        7.589096    0.505471   -0.044389
     28          6           0        0.202041    2.105755   -0.631674
     29          6           0        0.114047    1.606033    0.667826
     30          6           0       -1.035118    1.848737    1.415472
     31          6           0       -2.083126    2.581148    0.867376
     32          6           0       -2.020516    3.066748   -0.437168
     33          6           0       -0.858930    2.815924   -1.173864
     34          1           0        1.090539    1.923208   -1.226508
     35          1           0       -1.127412    1.448591    2.419725
     36          1           0       -2.974838    2.753937    1.462118
     37          1           0       -0.782671    3.184603   -2.192645
     38         16           0        1.448678    0.727191    1.455107
     39          6           0       -3.166936    3.822951   -1.051540
     40          1           0       -3.965018    3.990928   -0.325248
     41          1           0       -2.839284    4.794930   -1.432107
     42          1           0       -3.589883    3.268182   -1.894921
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2621151           0.1130197           0.1020700
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3364.0280445964 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.9910722343 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.9856898251 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.09D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.55D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999992    0.004020    0.000070   -0.000452 Ang=   0.46 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38664300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   3573.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.60D-15 for   2249    700.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   3573.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.23D-15 for   3081   2620.
 Error on total polarization charges =  0.06461
 SCF Done:  E(RwB97XD) =  -8316.25176368     A.U. after   14 cycles
            NFock= 14  Conv=0.36D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.38
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000008574   -0.000004492    0.000004909
      2        6           0.000003598    0.000013757    0.000005194
      3        6           0.000004872   -0.000008783    0.000002636
      4        6          -0.000017111   -0.000007712   -0.000022841
      5        6           0.000008187   -0.000068639   -0.000011122
      6        6           0.000003470    0.000018295   -0.000092366
      7        1          -0.000000825    0.000003181    0.000008220
      8        1           0.000002926   -0.000002641    0.000006819
      9        1           0.000004129   -0.000009275    0.000001265
     10        1           0.000012708   -0.000005202    0.000004667
     11       53           0.000043724   -0.000009295    0.000042192
     12        6           0.000028507    0.000013167   -0.000014731
     13        8           0.000057261   -0.000013215    0.000020952
     14        8          -0.000084598    0.000037622    0.000005651
     15        6          -0.000073840   -0.000040891   -0.000050302
     16        6           0.000010024   -0.000010034    0.000014502
     17        6          -0.000020328    0.000015274   -0.000003392
     18        6           0.000015618   -0.000004119    0.000004068
     19        6           0.000000983    0.000009503   -0.000005958
     20        6          -0.000007004    0.000006193    0.000004127
     21        1          -0.000001823    0.000003983   -0.000005734
     22        6           0.000007008    0.000006812    0.000003069
     23        1          -0.000003940    0.000001617    0.000006077
     24        6           0.000005649   -0.000001385   -0.000003336
     25        1           0.000001002    0.000004494   -0.000004425
     26        1           0.000002235    0.000000859    0.000000864
     27        1           0.000000648    0.000003166   -0.000001798
     28        6           0.000033735    0.000005277    0.000079629
     29        6           0.000038987    0.000033137   -0.000056790
     30        6          -0.000053001    0.000090209    0.000048435
     31        6           0.000010224   -0.000048789    0.000029778
     32        6           0.000067144   -0.000025926   -0.000177908
     33        6          -0.000049744    0.000037066    0.000033035
     34        1           0.000007207   -0.000021620   -0.000018399
     35        1           0.000012794    0.000052352    0.000029372
     36        1          -0.000019327   -0.000013065   -0.000010184
     37        1          -0.000015744   -0.000027596   -0.000015352
     38       16          -0.000007705   -0.000009891    0.000061664
     39        6          -0.000094651   -0.000176843    0.000049663
     40        1           0.000001620    0.000061334    0.000023913
     41        1           0.000034714    0.000024966   -0.000002633
     42        1           0.000039243    0.000067145    0.000006569
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000177908 RMS     0.000037987

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000531452 RMS     0.000064428
 Search for a local minimum.
 Step number  40 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40
 DE= -3.91D-06 DEPred=-1.42D-06 R= 2.75D+00
 TightC=F SS=  1.41D+00  RLast= 5.27D-02 DXNew= 8.4090D-02 1.5799D-01
 Trust test= 2.75D+00 RLast= 5.27D-02 DXMaxT set to 8.41D-02
 ITU=  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0
 ITU= -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00002   0.00459   0.00553   0.00740   0.01257
     Eigenvalues ---    0.01563   0.01695   0.01748   0.01763   0.01768
     Eigenvalues ---    0.01803   0.01857   0.01952   0.02090   0.02114
     Eigenvalues ---    0.02168   0.02284   0.02339   0.02407   0.02455
     Eigenvalues ---    0.02501   0.02547   0.02631   0.02642   0.02744
     Eigenvalues ---    0.02810   0.02821   0.02879   0.02919   0.02955
     Eigenvalues ---    0.03214   0.03404   0.04513   0.05621   0.05926
     Eigenvalues ---    0.07953   0.08545   0.10549   0.10696   0.11128
     Eigenvalues ---    0.11154   0.11175   0.11394   0.11587   0.11736
     Eigenvalues ---    0.12117   0.12209   0.12224   0.12237   0.12369
     Eigenvalues ---    0.12474   0.12587   0.13093   0.13544   0.14221
     Eigenvalues ---    0.16067   0.16370   0.17253   0.17835   0.18712
     Eigenvalues ---    0.18962   0.19059   0.19347   0.19405   0.19439
     Eigenvalues ---    0.19507   0.19731   0.19860   0.20271   0.20850
     Eigenvalues ---    0.22718   0.23896   0.24793   0.25458   0.26094
     Eigenvalues ---    0.28594   0.28865   0.30919   0.31548   0.31945
     Eigenvalues ---    0.32941   0.33724   0.34357   0.34734   0.35513
     Eigenvalues ---    0.35917   0.36028   0.36092   0.36146   0.36176
     Eigenvalues ---    0.36242   0.36267   0.36297   0.36321   0.36422
     Eigenvalues ---    0.36478   0.36634   0.37307   0.40068   0.40238
     Eigenvalues ---    0.42266   0.42546   0.42685   0.43041   0.44951
     Eigenvalues ---    0.47317   0.47567   0.47776   0.47792   0.48028
     Eigenvalues ---    0.49826   0.51615   0.51690   0.52291   0.54751
     Eigenvalues ---    0.56759   0.70010   0.78727   0.99917   4.22217
 Eigenvalue     1 is   2.29D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.40906  -0.40392  -0.40051  -0.40048  -0.39534
                          D93       D77       D76       D31       D22
   1                   -0.39193   0.09173   0.06768   0.05429   0.04186
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    40   39   38   37   36   35   34   33   32   31
 RFO step:  Lambda=-7.79093395D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 RFO-DIIS uses    6 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.48635    0.00000    0.51365    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.01956641 RMS(Int)=  0.00006670
 Iteration  2 RMS(Cart)=  0.00015816 RMS(Int)=  0.00000057
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000057
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62782   0.00001  -0.00007   0.00000  -0.00007   2.62774
    R2        2.62707   0.00002   0.00009   0.00000   0.00009   2.62716
    R3        2.04939   0.00000   0.00001   0.00000   0.00001   2.04940
    R4        2.62511   0.00001   0.00000   0.00000   0.00000   2.62511
    R5        2.04972   0.00000   0.00001   0.00000   0.00001   2.04973
    R6        2.63683   0.00000   0.00004   0.00000   0.00004   2.63688
    R7        2.04858  -0.00001   0.00000   0.00000   0.00000   2.04858
    R8        2.63137   0.00000   0.00024   0.00000   0.00024   2.63162
    R9        2.89717   0.00001   0.00032   0.00000   0.00032   2.89749
   R10        2.62446  -0.00007  -0.00005   0.00000  -0.00005   2.62441
   R11        4.05891  -0.00007   0.00064   0.00000   0.00064   4.05955
   R12        2.04631   0.00001  -0.00000   0.00000  -0.00000   2.04631
   R13        4.04046  -0.00003   0.00156   0.00000   0.00156   4.04202
   R14        2.37437   0.00001  -0.00004   0.00000  -0.00004   2.37433
   R15        2.34769   0.00009   0.00024   0.00000   0.00024   2.34792
   R16        2.53509   0.00013  -0.00006   0.00000  -0.00006   2.53502
   R17        2.83342   0.00001  -0.00019   0.00000  -0.00019   2.83323
   R18        3.41473   0.00010   0.00042   0.00000   0.00042   3.41515
   R19        2.64436   0.00001   0.00004   0.00000   0.00004   2.64440
   R20        2.64146  -0.00000  -0.00008   0.00000  -0.00008   2.64138
   R21        2.62517   0.00000  -0.00006   0.00000  -0.00006   2.62512
   R22        2.05004   0.00000   0.00002   0.00000   0.00002   2.05006
   R23        2.62951   0.00001   0.00006   0.00000   0.00006   2.62957
   R24        2.04937  -0.00000   0.00001   0.00000   0.00001   2.04938
   R25        2.63209   0.00000   0.00002   0.00000   0.00002   2.63211
   R26        2.05019   0.00000   0.00001   0.00000   0.00001   2.05020
   R27        2.62759  -0.00000   0.00002   0.00000   0.00002   2.62761
   R28        2.05021   0.00000  -0.00000   0.00000  -0.00000   2.05021
   R29        2.04979   0.00000  -0.00000   0.00000  -0.00000   2.04979
   R30        2.63626  -0.00004   0.00030   0.00000   0.00030   2.63656
   R31        2.62119   0.00003  -0.00043   0.00000  -0.00043   2.62076
   R32        2.04979   0.00001   0.00002   0.00000   0.00002   2.04981
   R33        2.63104   0.00005  -0.00043   0.00000  -0.00043   2.63061
   R34        3.36637   0.00001   0.00032   0.00000   0.00032   3.36669
   R35        2.62879  -0.00007   0.00021   0.00000   0.00021   2.62901
   R36        2.05029  -0.00001   0.00001   0.00000   0.00001   2.05031
   R37        2.63314   0.00001  -0.00036   0.00000  -0.00036   2.63278
   R38        2.05166   0.00001  -0.00003   0.00000  -0.00003   2.05163
   R39        2.64218  -0.00005   0.00023   0.00000   0.00023   2.64241
   R40        2.84313  -0.00001  -0.00004   0.00000  -0.00004   2.84308
   R41        2.05247  -0.00001   0.00001   0.00000   0.00001   2.05248
   R42        2.06374   0.00001  -0.00003   0.00000  -0.00003   2.06371
   R43        2.06744   0.00003  -0.00011   0.00000  -0.00011   2.06733
   R44        2.06832  -0.00004   0.00016   0.00000   0.00016   2.06847
    A1        2.09121   0.00000   0.00001   0.00000   0.00001   2.09121
    A2        2.10460  -0.00001  -0.00001   0.00000  -0.00001   2.10459
    A3        2.08738   0.00000   0.00000   0.00000   0.00000   2.08738
    A4        2.09382   0.00001  -0.00014   0.00000  -0.00014   2.09367
    A5        2.09589  -0.00001   0.00007   0.00000   0.00007   2.09595
    A6        2.09342   0.00000   0.00008   0.00000   0.00008   2.09350
    A7        2.11965  -0.00002   0.00020   0.00000   0.00020   2.11985
    A8        2.10814   0.00000  -0.00001   0.00000  -0.00001   2.10812
    A9        2.05539   0.00001  -0.00019   0.00000  -0.00019   2.05520
   A10        2.04578  -0.00002  -0.00005   0.00000  -0.00005   2.04573
   A11        2.08873   0.00009  -0.00028   0.00000  -0.00028   2.08844
   A12        2.14803  -0.00007   0.00037   0.00000   0.00037   2.14839
   A13        2.13603   0.00005  -0.00019   0.00000  -0.00019   2.13584
   A14        2.11252  -0.00005   0.00006   0.00000   0.00006   2.11259
   A15        2.03463  -0.00000   0.00011   0.00000   0.00011   2.03474
   A16        2.07910  -0.00003   0.00019   0.00000   0.00019   2.07930
   A17        2.09829   0.00001  -0.00022   0.00000  -0.00022   2.09808
   A18        2.10577   0.00002   0.00002   0.00000   0.00002   2.10579
   A19        2.02709   0.00029   0.00160   0.00000   0.00160   2.02868
   A20        2.00557  -0.00010  -0.00015   0.00000  -0.00015   2.00542
   A21        2.04443   0.00007   0.00007   0.00000   0.00007   2.04449
   A22        2.23289   0.00003   0.00009   0.00000   0.00009   2.23298
   A23        2.18826   0.00053  -0.00077   0.00000  -0.00077   2.18749
   A24        2.01760  -0.00021  -0.00024   0.00000  -0.00024   2.01737
   A25        2.30969   0.00037  -0.00155   0.00000  -0.00155   2.30814
   A26        1.95587  -0.00016   0.00180   0.00000   0.00181   1.95768
   A27        2.11468   0.00001  -0.00071   0.00000  -0.00071   2.11397
   A28        2.09951   0.00000   0.00061   0.00000   0.00062   2.10012
   A29        2.06874  -0.00001   0.00006   0.00000   0.00006   2.06880
   A30        2.10660   0.00001   0.00002   0.00000   0.00002   2.10662
   A31        2.08751  -0.00000  -0.00007   0.00000  -0.00007   2.08744
   A32        2.08902  -0.00000   0.00005   0.00000   0.00005   2.08906
   A33        2.10777   0.00001  -0.00008   0.00000  -0.00008   2.10769
   A34        2.08034  -0.00001   0.00008   0.00000   0.00008   2.08042
   A35        2.09504   0.00000   0.00001   0.00000   0.00001   2.09505
   A36        2.09940  -0.00000  -0.00004   0.00000  -0.00004   2.09936
   A37        2.08802   0.00000   0.00002   0.00000   0.00002   2.08804
   A38        2.09576  -0.00000   0.00003   0.00000   0.00003   2.09579
   A39        2.09801   0.00000   0.00004   0.00000   0.00004   2.09805
   A40        2.08838  -0.00000   0.00004   0.00000   0.00004   2.08842
   A41        2.09677  -0.00000  -0.00007   0.00000  -0.00007   2.09669
   A42        2.08570  -0.00000   0.00001   0.00000   0.00001   2.08570
   A43        2.09800   0.00000  -0.00002   0.00000  -0.00002   2.09798
   A44        2.09947   0.00000   0.00002   0.00000   0.00002   2.09948
   A45        2.09355  -0.00000  -0.00004   0.00000  -0.00004   2.09352
   A46        2.09694  -0.00001  -0.00003   0.00000  -0.00003   2.09692
   A47        2.09249   0.00001   0.00005   0.00000   0.00005   2.09254
   A48        2.08269  -0.00001   0.00022   0.00000   0.00022   2.08291
   A49        2.14259   0.00000  -0.00191   0.00000  -0.00190   2.14068
   A50        2.05675   0.00001   0.00179   0.00000   0.00179   2.05855
   A51        2.09673   0.00001  -0.00013   0.00000  -0.00013   2.09659
   A52        2.09782   0.00000  -0.00006   0.00000  -0.00006   2.09776
   A53        2.08838  -0.00002   0.00018   0.00000   0.00018   2.08856
   A54        2.11590  -0.00002  -0.00017   0.00000  -0.00017   2.11574
   A55        2.07913   0.00001   0.00007   0.00000   0.00007   2.07920
   A56        2.08784   0.00000   0.00007   0.00000   0.00007   2.08790
   A57        2.05794   0.00002   0.00035   0.00000   0.00035   2.05830
   A58        2.12144  -0.00007   0.00021   0.00000   0.00021   2.12165
   A59        2.10372   0.00004  -0.00058   0.00000  -0.00058   2.10314
   A60        2.11923  -0.00001  -0.00027   0.00000  -0.00027   2.11896
   A61        2.07915   0.00001   0.00031   0.00000   0.00031   2.07946
   A62        2.08480   0.00000  -0.00004   0.00000  -0.00004   2.08476
   A63        1.83389   0.00007  -0.00393   0.00000  -0.00393   1.82995
   A64        1.94184   0.00006   0.00018   0.00000   0.00018   1.94201
   A65        1.93948  -0.00008   0.00027   0.00000   0.00027   1.93975
   A66        1.93301   0.00004  -0.00040   0.00000  -0.00040   1.93261
   A67        1.88973  -0.00002   0.00053   0.00000   0.00053   1.89026
   A68        1.88392   0.00002  -0.00034   0.00000  -0.00034   1.88357
   A69        1.87340  -0.00002  -0.00025   0.00000  -0.00025   1.87315
    D1        0.01867  -0.00000  -0.00020   0.00000  -0.00020   0.01846
    D2       -3.13482  -0.00000  -0.00002   0.00000  -0.00002  -3.13483
    D3       -3.12557   0.00000  -0.00030   0.00000  -0.00030  -3.12586
    D4        0.00413  -0.00000  -0.00011   0.00000  -0.00011   0.00403
    D5       -0.00097   0.00000  -0.00003   0.00000  -0.00003  -0.00100
    D6        3.13485   0.00000  -0.00075   0.00000  -0.00075   3.13410
    D7       -3.13995   0.00000   0.00006   0.00000   0.00006  -3.13989
    D8       -0.00412   0.00000  -0.00066   0.00000  -0.00066  -0.00478
    D9       -0.00487  -0.00001  -0.00002   0.00000  -0.00002  -0.00489
   D10        3.13040   0.00000   0.00046   0.00000   0.00046   3.13086
   D11       -3.13458  -0.00000  -0.00021   0.00000  -0.00021  -3.13479
   D12        0.00069   0.00000   0.00027   0.00000   0.00027   0.00096
   D13       -0.02582   0.00001   0.00046   0.00000   0.00046  -0.02535
   D14        3.07811   0.00002   0.00136   0.00000   0.00136   3.07948
   D15        3.12192   0.00000  -0.00001   0.00000  -0.00001   3.12191
   D16       -0.05734   0.00001   0.00090   0.00000   0.00090  -0.05644
   D17        0.04442  -0.00000  -0.00071   0.00000  -0.00072   0.04371
   D18       -3.09319  -0.00002   0.00108   0.00000   0.00108  -3.09211
   D19       -3.05812  -0.00002  -0.00164   0.00000  -0.00164  -3.05976
   D20        0.08745  -0.00003   0.00016   0.00000   0.00016   0.08761
   D21       -2.78531  -0.00003  -0.00262   0.00000  -0.00262  -2.78792
   D22        0.33227  -0.00001  -0.00239   0.00000  -0.00239   0.32988
   D23        0.31632  -0.00002  -0.00167   0.00000  -0.00167   0.31465
   D24       -2.84930   0.00000  -0.00144   0.00000  -0.00144  -2.85073
   D25       -0.03162  -0.00000   0.00050   0.00000   0.00050  -0.03111
   D26        3.11576  -0.00000   0.00123   0.00000   0.00123   3.11699
   D27        3.10616   0.00001  -0.00121   0.00000  -0.00121   3.10495
   D28       -0.02964   0.00001  -0.00049   0.00000  -0.00049  -0.03013
   D29        2.59938  -0.00006   0.00115   0.00000   0.00115   2.60053
   D30       -0.53845  -0.00008   0.00284   0.00000   0.00284  -0.53561
   D31       -0.50020  -0.00026  -0.00542   0.00000  -0.00542  -0.50562
   D32       -3.08225  -0.00001   0.00499   0.00000   0.00500  -3.07725
   D33        0.06681  -0.00009   0.00062   0.00000   0.00062   0.06743
   D34        2.25434  -0.00004  -0.00354   0.00000  -0.00354   2.25079
   D35       -0.86268  -0.00003  -0.00166   0.00000  -0.00166  -0.86433
   D36       -0.89321   0.00002  -0.00006   0.00000  -0.00006  -0.89327
   D37        2.27296   0.00003   0.00183   0.00000   0.00183   2.27479
   D38       -0.88253  -0.00001  -0.00628   0.00000  -0.00628  -0.88881
   D39        2.26633  -0.00008  -0.01053   0.00000  -0.01053   2.25580
   D40       -3.09821   0.00001   0.00196   0.00000   0.00196  -3.09625
   D41        0.03242   0.00000   0.00162   0.00000   0.00162   0.03404
   D42        0.01922   0.00000   0.00012   0.00000   0.00012   0.01934
   D43       -3.13333  -0.00001  -0.00023   0.00000  -0.00023  -3.13355
   D44        3.10417  -0.00001  -0.00175   0.00000  -0.00175   3.10242
   D45       -0.04558  -0.00001  -0.00144   0.00000  -0.00144  -0.04703
   D46       -0.01349  -0.00000   0.00010   0.00000   0.00010  -0.01339
   D47        3.11995   0.00000   0.00041   0.00000   0.00041   3.12035
   D48       -0.01353  -0.00000  -0.00010   0.00000  -0.00010  -0.01363
   D49        3.12781  -0.00000  -0.00025   0.00000  -0.00025   3.12756
   D50        3.13903   0.00001   0.00025   0.00000   0.00025   3.13928
   D51       -0.00282   0.00000   0.00010   0.00000   0.00010  -0.00272
   D52        0.00201  -0.00000  -0.00034   0.00000  -0.00034   0.00167
   D53        3.13563   0.00000   0.00006   0.00000   0.00006   3.13569
   D54       -3.13135  -0.00000  -0.00065   0.00000  -0.00065  -3.13200
   D55        0.00226  -0.00000  -0.00025   0.00000  -0.00025   0.00202
   D56        0.00169  -0.00000  -0.00014   0.00000  -0.00014   0.00155
   D57       -3.13316  -0.00000  -0.00017   0.00000  -0.00017  -3.13333
   D58       -3.13964   0.00000   0.00001   0.00000   0.00001  -3.13963
   D59        0.00869   0.00000  -0.00002   0.00000  -0.00002   0.00867
   D60        0.00402   0.00000   0.00036   0.00000   0.00036   0.00438
   D61        3.13887   0.00000   0.00039   0.00000   0.00039   3.13926
   D62       -3.12956  -0.00000  -0.00005   0.00000  -0.00005  -3.12960
   D63        0.00529   0.00000  -0.00002   0.00000  -0.00002   0.00528
   D64       -0.01973  -0.00003  -0.00136   0.00000  -0.00136  -0.02109
   D65       -3.10852  -0.00002  -0.00408   0.00000  -0.00408  -3.11260
   D66       -3.13989   0.00000  -0.00032   0.00000  -0.00032  -3.14021
   D67        0.05451   0.00001  -0.00304   0.00000  -0.00305   0.05147
   D68        0.01857   0.00001   0.00003   0.00000   0.00003   0.01861
   D69       -3.12386   0.00002   0.00056   0.00000   0.00056  -3.12330
   D70        3.13878  -0.00002  -0.00100   0.00000  -0.00100   3.13778
   D71       -0.00365  -0.00001  -0.00047   0.00000  -0.00047  -0.00413
   D72        0.00147   0.00003   0.00118   0.00000   0.00118   0.00265
   D73        3.11850   0.00004   0.00053   0.00000   0.00053   3.11903
   D74        3.09284   0.00002   0.00367   0.00000   0.00367   3.09651
   D75       -0.07331   0.00003   0.00301   0.00000   0.00301  -0.07030
   D76       -0.60137   0.00014  -0.01102   0.00000  -0.01102  -0.61238
   D77        2.59229   0.00014  -0.01366   0.00000  -0.01366   2.57863
   D78        0.01865  -0.00002   0.00032   0.00000   0.00032   0.01896
   D79        3.13316  -0.00001  -0.00075   0.00000  -0.00075   3.13241
   D80       -3.09852  -0.00003   0.00098   0.00000   0.00097  -3.09755
   D81        0.01600  -0.00001  -0.00010   0.00000  -0.00010   0.01590
   D82       -0.01976   0.00000  -0.00161   0.00000  -0.00161  -0.02137
   D83        3.10805   0.00004  -0.00335   0.00000  -0.00335   3.10470
   D84       -3.13415  -0.00001  -0.00053   0.00000  -0.00053  -3.13468
   D85       -0.00633   0.00003  -0.00228   0.00000  -0.00228  -0.00860
   D86        0.00115  -0.00000   0.00143   0.00000   0.00143   0.00258
   D87       -3.13960  -0.00001   0.00090   0.00000   0.00090  -3.13870
   D88       -3.12682  -0.00004   0.00315   0.00000   0.00315  -3.12367
   D89        0.01562  -0.00004   0.00262   0.00000   0.00262   0.01825
   D90        0.08104   0.00002   0.02201   0.00000   0.02201   0.10305
   D91        2.18817  -0.00002   0.02300   0.00000   0.02300   2.21117
   D92       -2.01438  -0.00007   0.02260   0.00000   0.02260  -1.99178
   D93       -3.07469   0.00006   0.02023   0.00000   0.02023  -3.05446
   D94       -0.96755   0.00002   0.02122   0.00000   0.02122  -0.94634
   D95        1.11308  -0.00003   0.02082   0.00000   0.02082   1.13390
         Item               Value     Threshold  Converged?
 Maximum Force            0.000531     0.000450     NO 
 RMS     Force            0.000064     0.000300     YES
 Maximum Displacement     0.071762     0.001800     NO 
 RMS     Displacement     0.019619     0.001200     NO 
 Predicted change in Energy=-6.010110D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.338474   -2.999182    2.173650
      2          6           0       -2.693477   -2.722775    2.319168
      3          6           0       -3.374175   -2.042416    1.317420
      4          6           0       -2.727156   -1.617774    0.156334
      5          6           0       -1.362540   -1.877007    0.056668
      6          6           0       -0.664586   -2.573645    1.034552
      7          1           0       -0.800420   -3.542403    2.942766
      8          1           0       -3.222164   -3.047221    3.208961
      9          1           0       -4.432680   -1.828586    1.412461
     10          1           0        0.392127   -2.779369    0.917840
     11         53           0       -0.226692   -1.198139   -1.635622
     12          6           0       -3.534744   -0.942891   -0.958702
     13          8           0       -2.988115   -0.955817   -2.089929
     14          8           0       -4.645434   -0.477946   -0.652240
     15          6           0        1.826003   -0.722767   -1.267449
     16          6           0        2.323396   -0.282262   -0.102066
     17          6           0        3.781665    0.065895   -0.110725
     18          6           0        4.233680    1.299212    0.371777
     19          6           0        4.718145   -0.830193   -0.633941
     20          6           0        5.580399    1.634366    0.310401
     21          1           0        3.522742    2.004769    0.788490
     22          6           0        6.068145   -0.497370   -0.688974
     23          1           0        4.382328   -1.797006   -0.992563
     24          6           0        6.504169    0.736742   -0.219654
     25          1           0        5.910060    2.600568    0.677595
     26          1           0        6.780368   -1.208738   -1.093638
     27          1           0        7.556486    0.996705   -0.259921
     28          6           0        0.076867    1.935938    0.199065
     29          6           0        0.118817    0.960763    1.196001
     30          6           0       -0.990276    0.776179    2.016772
     31          6           0       -2.128182    1.556563    1.838901
     32          6           0       -2.195179    2.516770    0.831656
     33          6           0       -1.071531    2.692086    0.018067
     34          1           0        0.933206    2.089927   -0.448679
     35          1           0       -0.980467    0.007723    2.782641
     36          1           0       -2.987060    1.393065    2.482558
     37          1           0       -1.095907    3.435848   -0.773063
     38         16           0        1.569661   -0.021252    1.519600
     39          6           0       -3.438557    3.332262    0.602551
     40          1           0       -4.187469    3.137761    1.373209
     41          1           0       -3.214002    4.402949    0.604128
     42          1           0       -3.884617    3.094223   -0.368270
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390543   0.000000
     3  C    2.406784   1.389150   0.000000
     4  C    2.811812   2.428994   1.395375   0.000000
     5  C    2.396136   2.757830   2.379817   1.392592   0.000000
     6  C    1.390234   2.406009   2.775624   2.437038   1.388777
     7  H    1.084496   2.155071   3.393512   3.896243   3.379214
     8  H    2.149992   1.084669   2.147247   3.406888   3.842468
     9  H    3.394674   2.155579   1.084061   2.128639   3.356528
    10  H    2.149501   3.389376   3.858470   3.414546   2.152843
    11  I    4.357794   4.904071   4.397716   3.104758   2.148222
    12  C    4.343220   3.823631   2.532878   1.533288   2.573328
    13  O    5.007471   4.759107   3.597189   2.356266   2.845868
    14  O    5.027750   4.204601   2.818374   2.373350   3.638312
    15  C    5.199725   6.106517   5.955238   4.853808   3.640379
    16  C    5.096060   6.081734   6.129877   5.230530   4.019270
    17  C    6.389749   7.457112   7.595433   6.728359   5.501430
    18  C    7.264423   8.243435   8.363024   7.550395   6.442464
    19  C    7.019239   8.199687   8.412070   7.528435   6.208662
    20  C    8.533010   9.564353   9.732276   8.922759   7.784505
    21  H    7.112638   7.958268   8.014170   7.251460   6.282494
    22  C    8.325364   9.527191   9.776000   8.906580   7.594370
    23  H    6.648136   7.867124   8.096887   7.203947   5.840445
    24  C    9.010665  10.149412  10.376318   9.534279   8.294163
    25  H    9.280982  10.249565  10.400177   9.626402   8.562998
    26  H    8.932886  10.182990  10.470098   9.598060   8.250862
    27  H   10.050358  11.204819  11.454414  10.618949   9.375899
    28  C    5.500690   5.820074   5.384023   4.526947   4.078079
    29  C    4.331357   4.768538   4.608125   3.978608   3.397858
    30  C    3.794628   3.903206   3.757199   3.494137   3.319637
    31  C    4.635785   4.343150   3.844098   3.642282   3.943598
    32  C    5.741134   5.469354   4.734149   4.222975   4.538631
    33  C    6.091660   6.102991   5.422729   4.618994   4.578514
    34  H    6.159235   6.631434   6.224861   5.245126   4.611116
    35  H    3.088773   3.256507   3.475598   3.548331   3.336034
    36  H    4.701605   4.129532   3.648278   3.813662   4.383763
    37  H    7.081777   7.074092   6.290628   5.391091   5.383863
    38  S    4.213443   5.109979   5.344857   4.782261   3.765874
    39  C    6.853166   6.337618   5.422393   5.020763   5.634210
    40  H    6.813189   6.121498   5.243929   5.121368   5.904355
    41  H    7.795675   7.347670   6.486692   6.056950   6.570044
    42  H    7.076283   6.517561   5.430208   4.880352   5.590579
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144347   0.000000
     8  H    3.390212   2.486144   0.000000
     9  H    3.859593   4.297943   2.485525   0.000000
    10  H    1.082860   2.470771   4.287666   4.942408   0.000000
    11  I    3.035391   5.175556   5.988485   5.232457   3.066496
    12  C    3.856194   5.427287   4.679245   2.685732   4.723810
    13  O    4.216461   6.066668   5.701491   3.887831   4.878325
    14  O    4.804620   6.090903   4.851366   2.476385   5.756624
    15  C    3.863676   5.707395   7.136199   6.897526   3.325824
    16  C    3.933239   5.445892   7.025748   7.094326   3.317462
    17  C    5.296034   6.583246   8.352571   8.566482   4.543396
    18  C    6.279435   7.442673   9.084641   9.272105   5.629435
    19  C    5.898922   7.113612   9.095693   9.429854   4.992168
    20  C    7.565156   8.628043  10.382872  10.652150   6.838728
    21  H    6.209359   7.355390   8.767842   8.852835   5.718869
    22  C    7.253352   8.344995  10.392569  10.791454   6.325074
    23  H    5.493970   6.737515   8.777480   9.137259   4.531709
    24  C    7.995170   9.037090  10.985233  11.351624   7.142408
    25  H    8.374119   9.375374  11.031902  11.275180   7.710319
    26  H    7.862537   8.899825  11.042782  11.506397   6.879139
    27  H    9.055886  10.034868  12.023551  12.430576   8.183758
    28  C    4.645873   6.189487   6.691410   5.998332   4.780183
    29  C    3.623786   4.916776   5.592683   5.342606   3.760407
    30  C    3.506017   4.420821   4.584870   4.358915   3.969964
    31  C    4.455077   5.383394   4.926327   4.117255   5.099080
    32  C    5.319418   6.566256   6.137123   4.921977   5.894970
    33  C    5.378361   6.891750   6.909897   5.803286   5.734868
    34  H    5.147992   6.799302   7.552201   6.900096   5.086275
    35  H    3.133538   3.558294   3.813089   4.143332   3.623449
    36  H    4.819274   5.417752   4.505451   3.689710   5.592535
    37  H    6.290272   7.911428   7.899853   6.604910   6.610774
    38  S    3.426638   4.476739   5.913715   6.269453   3.058744
    39  C    6.539211   7.726409   6.894781   5.317761   7.219805
    40  H    6.719044   7.652464   6.523482   4.972552   7.496165
    41  H    7.440273   8.626890   7.892418   6.400828   8.042902
    42  H    6.667926   8.032436   7.138121   5.263594   7.378597
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.386234   0.000000
    13  O    2.809016   1.256442   0.000000
    14  O    4.583775   1.242467   2.245444   0.000000
    15  C    2.138945   5.374140   4.889429   6.505222   0.000000
    16  C    3.113451   5.957185   5.711167   6.993252   1.341477
    17  C    4.471020   7.434147   7.126785   8.461974   2.405122
    18  C    5.491933   8.194242   7.956096   9.112934   3.545753
    19  C    5.058672   8.260045   7.843604   9.370220   2.962660
    20  C    6.747770   9.557128   9.267689  10.486000   4.705441
    21  H    5.494833   7.845348   7.709839   8.657868   3.813825
    22  C    6.404076   9.617001   9.175439  10.713659   4.287331
    23  H    4.692040   7.963083   7.499016   9.129963   2.786459
    24  C    7.145153  10.205250   9.821717  11.223914   5.011315
    25  H    7.578975  10.219485   9.974195  11.075385   5.613133
    26  H    7.027998  10.319419   9.822414  11.457654   4.981176
    27  H    8.202911  11.281210  10.878873  12.296965   6.067135
    28  C    3.644264   4.761493   4.795400   5.371377   3.504119
    29  C    3.577474   4.649210   4.911582   5.308858   3.437636
    30  C    4.221490   4.275858   4.884278   4.696450   4.578687
    31  C    4.824558   4.006528   4.742072   4.084308   5.520899
    32  C    4.874725   4.119353   4.606871   4.144155   5.574114
    33  C    4.310718   4.498283   4.628621   4.824023   4.659342
    34  H    3.683147   5.424084   5.229437   6.144643   3.062468
    35  H    4.641479   4.628785   5.357332   5.046412   4.981276
    36  H    5.594048   4.195106   5.140514   4.009719   6.457930
    37  H    4.793055   5.015550   4.959971   5.285029   5.106471
    38  S    3.816723   5.748596   5.888585   6.599460   2.885390
    39  C    5.987489   4.552328   5.083302   4.189121   6.903314
    40  H    6.598548   4.745058   5.494466   4.169594   7.618306
    41  H    6.731470   5.578827   6.002111   5.239331   7.428150
    42  H    5.780221   4.095034   4.491174   3.663314   6.927417
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499279   0.000000
    18  C    2.524831   1.399356   0.000000
    19  C    2.513552   1.397756   2.404276   0.000000
    20  C    3.801534   2.423405   1.389153   2.776565   0.000000
    21  H    2.731672   2.152873   1.084847   3.389588   2.144696
    22  C    3.796561   2.424795   2.778158   1.391510   2.404360
    23  H    2.706776   2.146819   3.386751   1.084486   3.861010
    24  C    4.304771   2.806052   2.412733   2.411804   1.392852
    25  H    4.667198   3.402364   2.144132   3.861464   1.084921
    26  H    4.658988   3.403384   3.863014   2.146481   3.390353
    27  H    5.389425   3.890751   3.395820   3.396119   2.153323
    28  C    3.171433   4.161557   4.208841   5.466885   5.512912
    29  C    2.844338   3.990586   4.210224   5.264031   5.573769
    30  C    4.073106   5.272776   5.501753   6.495597   6.842657
    31  C    5.192801   6.399174   6.533909   7.660532   7.859045
    32  C    5.396660   6.528211   6.559281   7.819475   7.842828
    33  C    4.515164   5.519690   5.496405   6.808223   6.741839
    34  H    2.771290   3.510646   3.491633   4.784055   4.730765
    35  H    4.395581   5.572508   5.887914   6.696963   7.197423
    36  H    6.139050   7.368998   7.523515   8.603814   8.841823
    37  H    5.095706   5.965399   5.854944   7.212604   6.999449
    38  S    1.807219   2.749275   3.187180   3.899368   4.504358
    39  C    6.838229   7.956728   7.940388   9.240494   9.182035
    40  H    7.500957   8.668651   8.677492   9.954057   9.939869
    41  H    7.287846   8.261986   8.071873   9.583191   9.224577
    42  H    7.071841   8.246755   8.347243   9.459340   9.600952
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862988   0.000000
    23  H    4.285386   2.150162   0.000000
    24  C    3.393104   1.390471   3.394035   0.000000
    25  H    2.463039   3.389649   4.945912   2.152177   0.000000
    26  H    4.947844   1.084924   2.471208   2.150588   4.290165
    27  H    4.287943   2.152093   4.291487   1.084700   2.482344
    28  C    3.496600   6.527251   5.821670   6.551610   5.890404
    29  C    3.583674   6.408883   5.529252   6.544232   6.041208
    30  C    4.835849   7.665787   6.673998   7.821116   7.261985
    31  C    5.765171   8.819783   7.851774   8.912196   8.188523
    32  C    5.740961   8.926359   8.074654   8.941611   8.107136
    33  C    4.708853   7.851592   7.135678   7.827586   7.013270
    34  H    2.871155   5.754949   5.224988   5.737524   5.128188
    35  H    5.314482   7.873383   6.802116   8.097222   7.657246
    36  H    6.754373   9.779012   8.749908   9.890203   9.158312
    37  H    5.081176   8.173182   7.579050   8.084094   7.203171
    38  S    2.907543   5.033969   4.168376   5.286674   5.140230
    39  C    7.089181  10.330126   9.487888  10.308760   9.377507
    40  H    7.814916  11.074492  10.168098  11.073085  10.135706
    41  H    7.153249  10.575608   9.934440  10.419335   9.300671
    42  H    7.575880  10.585832   9.625811  10.653950   9.862718
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482221   0.000000
    28  C    7.516448   7.552319   0.000000
    29  C    7.370579   7.578913   1.395209   0.000000
    30  C    8.602177   8.847548   2.405805   1.392057   0.000000
    31  C    9.777982   9.925285   2.774028   2.411909   1.391211
    32  C    9.906897   9.929608   2.428937   2.812203   2.426098
    33  C    8.837682   8.797401   1.386845   2.408721   2.769860
    34  H    6.744365   6.715549   1.084713   2.154812   3.391780
    35  H    8.759901   9.116733   3.392762   2.152704   1.084977
    36  H   10.721996  10.901589   3.859624   3.389481   2.141179
    37  H    9.149353   9.004256   2.137794   3.388040   3.855928
    38  S    5.948999   6.328112   2.793356   1.781577   2.726968
    39  C   11.310356  11.273405   3.804041   4.316376   3.811517
    40  H   12.052835  12.048722   4.583400   4.828542   4.026572
    41  H   11.587100  11.329276   4.132801   4.827696   4.482632
    42  H   11.523173  11.632289   4.166155   4.798550   4.408964
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393208   0.000000
    33  C    2.391936   1.398302   0.000000
    34  H    3.858705   3.407088   2.144626   0.000000
    35  H    2.146346   3.402526   3.854473   4.294083   0.000000
    36  H    1.085677   2.148316   3.380890   4.944315   2.456753
    37  H    3.379299   2.151332   1.086123   2.456426   4.940486
    38  S    4.033051   4.592260   4.073414   2.955719   2.845921
    39  C    2.529575   1.504495   2.520766   4.664847   4.674137
    40  H    2.637749   2.155951   3.426967   5.535210   4.697712
    41  H    3.287185   2.155792   2.803695   4.863930   5.390047
    42  H    3.212641   2.151156   2.867825   4.922042   5.280985
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283513   0.000000
    38  S    4.867370   4.930831   0.000000
    39  C    2.738386   2.718649   6.096662   0.000000
    40  H    2.390732   3.775327   6.568511   1.092068   0.000000
    41  H    3.555194   2.705230   6.579900   1.093983   1.771954
    42  H    3.439006   2.838568   6.558916   1.094589   1.768153
                   41         42
    41  H    0.000000
    42  H    1.762965   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.787344   -1.595198    2.921129
      2          6           0       -3.111100   -1.176734    2.842609
      3          6           0       -3.667046   -0.861668    1.609160
      4          6           0       -2.923489   -0.948818    0.431620
      5          6           0       -1.590591   -1.335236    0.547276
      6          6           0       -1.018067   -1.675565    1.765921
      7          1           0       -1.347374   -1.857651    3.876993
      8          1           0       -3.713445   -1.106405    3.741910
      9          1           0       -4.700462   -0.543586    1.531283
     10          1           0        0.015471   -1.993993    1.820594
     11         53           0       -0.309018   -1.422231   -1.174602
     12          6           0       -3.600568   -0.670431   -0.915613
     13          8           0       -3.004294   -1.143676   -1.915184
     14          8           0       -4.669567   -0.037627   -0.892667
     15          6           0        1.762136   -1.011078   -0.833487
     16          6           0        2.246263   -0.213160    0.130105
     17          6           0        3.731812   -0.011096    0.117840
     18          6           0        4.287463    1.272636    0.156334
     19          6           0        4.592806   -1.109106    0.035454
     20          6           0        5.663393    1.452168    0.090520
     21          1           0        3.635553    2.136810    0.227818
     22          6           0        5.971443   -0.929655   -0.023353
     23          1           0        4.174675   -2.109689    0.025037
     24          6           0        6.511931    0.351234    0.001279
     25          1           0        6.074931    2.455843    0.108599
     26          1           0        6.623433   -1.794868   -0.081438
     27          1           0        7.586499    0.492576   -0.042311
     28          6           0        0.234175    2.132368   -0.582627
     29          6           0        0.124837    1.593839    0.699809
     30          6           0       -1.035915    1.814827    1.435772
     31          6           0       -2.075275    2.563207    0.892517
     32          6           0       -1.991895    3.086084   -0.396156
     33          6           0       -0.818010    2.857995   -1.120875
     34          1           0        1.132288    1.967189   -1.168043
     35          1           0       -1.144213    1.385044    2.426092
     36          1           0       -2.976714    2.718277    1.477373
     37          1           0       -0.725562    3.256763   -2.126907
     38         16           0        1.446721    0.687388    1.477617
     39          6           0       -3.129836    3.856540   -1.008521
     40          1           0       -3.931460    4.020928   -0.285341
     41          1           0       -2.794002    4.830512   -1.376481
     42          1           0       -3.551039    3.313761   -1.860637
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2618316           0.1130192           0.1021216
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.5568608909 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.5199081730 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.5145306906 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.56D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999950   -0.009793    0.000449    0.001776 Ang=  -1.14 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38599707.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   3579.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.36D-15 for   2614    368.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   3562.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.72D-15 for   3024   2393.
 Error on total polarization charges =  0.06465
 SCF Done:  E(RwB97XD) =  -8316.25175961     A.U. after   15 cycles
            NFock= 15  Conv=0.33D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000015981   -0.000012687    0.000003859
      2        6           0.000018558    0.000011166    0.000002790
      3        6           0.000013482   -0.000002810   -0.000015696
      4        6          -0.000012748    0.000004192    0.000008258
      5        6           0.000000080    0.000015863    0.000002812
      6        6           0.000032345    0.000023059   -0.000055550
      7        1          -0.000000538    0.000003639    0.000004686
      8        1           0.000002342   -0.000003132   -0.000000546
      9        1          -0.000002553   -0.000003049   -0.000004649
     10        1           0.000036871    0.000012026   -0.000015699
     11       53          -0.000027428    0.000002074    0.000052050
     12        6           0.000025940    0.000044761    0.000020088
     13        8           0.000026125   -0.000017434    0.000012320
     14        8          -0.000067634    0.000025692   -0.000045802
     15        6          -0.000041308   -0.000056124   -0.000046972
     16        6           0.000025425   -0.000000217    0.000012263
     17        6          -0.000015827    0.000010480   -0.000013598
     18        6           0.000016308   -0.000009375    0.000010467
     19        6           0.000003332    0.000005690    0.000000304
     20        6          -0.000008932    0.000003037    0.000010553
     21        1          -0.000001660    0.000005968   -0.000004651
     22        6           0.000010656    0.000009978    0.000002548
     23        1          -0.000005155    0.000002767    0.000005209
     24        6           0.000006033   -0.000009974   -0.000005505
     25        1           0.000002494   -0.000000669   -0.000000889
     26        1           0.000002356   -0.000003186    0.000003556
     27        1           0.000001548   -0.000001010   -0.000000026
     28        6           0.000032790   -0.000023987    0.000095013
     29        6           0.000076575    0.000036260   -0.000077970
     30        6          -0.000072240    0.000083632    0.000041026
     31        6           0.000024519   -0.000039280    0.000042387
     32        6           0.000100739   -0.000024845   -0.000228180
     33        6          -0.000073791    0.000056108    0.000048456
     34        1           0.000009069   -0.000025081   -0.000017750
     35        1          -0.000025468   -0.000001942    0.000015011
     36        1          -0.000023344   -0.000011230   -0.000005496
     37        1          -0.000005129   -0.000031420   -0.000010214
     38       16          -0.000024601   -0.000042306    0.000016984
     39        6          -0.000102084   -0.000156089    0.000071467
     40        1          -0.000007199    0.000059888    0.000031877
     41        1           0.000027841    0.000019327    0.000015337
     42        1           0.000038190    0.000040238    0.000019868
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000228180 RMS     0.000040275

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000251906 RMS     0.000049826
 Search for a local minimum.
 Step number  41 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41
 DE=  4.07D-06 DEPred=-6.01D-06 R=-6.77D-01
 Trust test=-6.77D-01 RLast= 5.94D-02 DXMaxT set to 5.00D-02
 ITU= -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1
 ITU=  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1
 ITU=  0
     Eigenvalues ---    0.00009   0.00096   0.00566   0.00773   0.01261
     Eigenvalues ---    0.01382   0.01616   0.01710   0.01761   0.01793
     Eigenvalues ---    0.01802   0.01841   0.01860   0.02047   0.02109
     Eigenvalues ---    0.02165   0.02214   0.02346   0.02414   0.02436
     Eigenvalues ---    0.02521   0.02541   0.02569   0.02720   0.02745
     Eigenvalues ---    0.02806   0.02830   0.02891   0.02918   0.02956
     Eigenvalues ---    0.03004   0.03119   0.04001   0.05338   0.05702
     Eigenvalues ---    0.07927   0.08526   0.10538   0.10696   0.11133
     Eigenvalues ---    0.11152   0.11182   0.11367   0.11585   0.11822
     Eigenvalues ---    0.12110   0.12196   0.12232   0.12244   0.12464
     Eigenvalues ---    0.12543   0.12662   0.13192   0.13407   0.14310
     Eigenvalues ---    0.16007   0.16184   0.17233   0.17623   0.18641
     Eigenvalues ---    0.18817   0.19046   0.19230   0.19361   0.19427
     Eigenvalues ---    0.19459   0.19598   0.19883   0.20448   0.20864
     Eigenvalues ---    0.22184   0.23503   0.24777   0.26056   0.27057
     Eigenvalues ---    0.28215   0.29337   0.29641   0.31070   0.32872
     Eigenvalues ---    0.33297   0.33642   0.34163   0.34683   0.35502
     Eigenvalues ---    0.35963   0.36028   0.36108   0.36154   0.36177
     Eigenvalues ---    0.36244   0.36261   0.36279   0.36319   0.36432
     Eigenvalues ---    0.36479   0.36869   0.37998   0.39949   0.41761
     Eigenvalues ---    0.42271   0.42530   0.42742   0.42915   0.43627
     Eigenvalues ---    0.47305   0.47705   0.47736   0.47791   0.48028
     Eigenvalues ---    0.48458   0.51650   0.51680   0.51898   0.54705
     Eigenvalues ---    0.57482   0.66520   0.77892   0.94317   4.97790
 Eigenvalue     1 is   9.30D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.41163  -0.40871  -0.39833  -0.38940  -0.38649
                          D93       D77       D76       D39       D38
   1                   -0.37610   0.12173   0.09744   0.09129   0.05445
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    41   40   39   38   37   36   35   34   33   32
 RFO step:  Lambda=-3.42749145D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 RFO-DIIS uses    5 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.20302    0.00000    0.00000    0.79698    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.01483901 RMS(Int)=  0.00003789
 Iteration  2 RMS(Cart)=  0.00008974 RMS(Int)=  0.00000009
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000009
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62774   0.00001  -0.00006   0.00000  -0.00006   2.62769
    R2        2.62716   0.00001   0.00007   0.00000   0.00007   2.62723
    R3        2.04940   0.00000   0.00001   0.00000   0.00001   2.04941
    R4        2.62511   0.00003   0.00000   0.00000   0.00000   2.62512
    R5        2.04973   0.00000   0.00001   0.00000   0.00001   2.04973
    R6        2.63688  -0.00002   0.00003   0.00000   0.00003   2.63691
    R7        2.04858   0.00000   0.00000   0.00000   0.00000   2.04858
    R8        2.63162  -0.00001   0.00018   0.00000   0.00018   2.63180
    R9        2.89749   0.00004   0.00024   0.00000   0.00024   2.89774
   R10        2.62441  -0.00005  -0.00004   0.00000  -0.00004   2.62437
   R11        4.05955  -0.00011   0.00048   0.00000   0.00048   4.06003
   R12        2.04631   0.00004  -0.00000   0.00000  -0.00000   2.04630
   R13        4.04202  -0.00006   0.00118   0.00000   0.00118   4.04320
   R14        2.37433  -0.00000  -0.00003   0.00000  -0.00003   2.37430
   R15        2.34792   0.00006   0.00018   0.00000   0.00018   2.34810
   R16        2.53502   0.00004  -0.00005   0.00000  -0.00005   2.53498
   R17        2.83323   0.00002  -0.00014   0.00000  -0.00014   2.83308
   R18        3.41515   0.00004   0.00031   0.00000   0.00031   3.41546
   R19        2.64440   0.00001   0.00003   0.00000   0.00003   2.64443
   R20        2.64138  -0.00000  -0.00006   0.00000  -0.00006   2.64132
   R21        2.62512  -0.00000  -0.00004   0.00000  -0.00004   2.62508
   R22        2.05006   0.00000   0.00002   0.00000   0.00002   2.05008
   R23        2.62957   0.00001   0.00005   0.00000   0.00005   2.62962
   R24        2.04938  -0.00000   0.00001   0.00000   0.00001   2.04939
   R25        2.63211   0.00001   0.00002   0.00000   0.00002   2.63213
   R26        2.05020   0.00000   0.00001   0.00000   0.00001   2.05021
   R27        2.62761  -0.00001   0.00001   0.00000   0.00001   2.62762
   R28        2.05021   0.00000  -0.00000   0.00000  -0.00000   2.05021
   R29        2.04979   0.00000  -0.00000   0.00000  -0.00000   2.04978
   R30        2.63656  -0.00005   0.00023   0.00000   0.00023   2.63679
   R31        2.62076   0.00007  -0.00033   0.00000  -0.00033   2.62043
   R32        2.04981   0.00001   0.00001   0.00000   0.00001   2.04982
   R33        2.63061   0.00007  -0.00033   0.00000  -0.00033   2.63028
   R34        3.36669  -0.00001   0.00024   0.00000   0.00024   3.36693
   R35        2.62901  -0.00010   0.00016   0.00000   0.00016   2.62917
   R36        2.05031   0.00001   0.00001   0.00000   0.00001   2.05032
   R37        2.63278  -0.00001  -0.00027   0.00000  -0.00027   2.63251
   R38        2.05163   0.00002  -0.00002   0.00000  -0.00002   2.05161
   R39        2.64241  -0.00004   0.00017   0.00000   0.00017   2.64258
   R40        2.84308  -0.00000  -0.00003   0.00000  -0.00003   2.84305
   R41        2.05248  -0.00001   0.00001   0.00000   0.00001   2.05248
   R42        2.06371   0.00002  -0.00003   0.00000  -0.00003   2.06368
   R43        2.06733   0.00002  -0.00009   0.00000  -0.00009   2.06724
   R44        2.06847  -0.00004   0.00012   0.00000   0.00012   2.06859
    A1        2.09121  -0.00001   0.00001   0.00000   0.00001   2.09122
    A2        2.10459   0.00000  -0.00001   0.00000  -0.00001   2.10458
    A3        2.08738   0.00001   0.00000   0.00000   0.00000   2.08738
    A4        2.09367   0.00002  -0.00011   0.00000  -0.00011   2.09357
    A5        2.09595  -0.00001   0.00005   0.00000   0.00005   2.09600
    A6        2.09350  -0.00001   0.00006   0.00000   0.00006   2.09356
    A7        2.11985  -0.00002   0.00015   0.00000   0.00015   2.12000
    A8        2.10812   0.00001  -0.00001   0.00000  -0.00001   2.10812
    A9        2.05520   0.00001  -0.00014   0.00000  -0.00014   2.05506
   A10        2.04573  -0.00003  -0.00004   0.00000  -0.00004   2.04569
   A11        2.08844   0.00012  -0.00021   0.00000  -0.00021   2.08823
   A12        2.14839  -0.00008   0.00028   0.00000   0.00028   2.14867
   A13        2.13584   0.00008  -0.00014   0.00000  -0.00014   2.13570
   A14        2.11259  -0.00002   0.00005   0.00000   0.00005   2.11263
   A15        2.03474  -0.00006   0.00009   0.00000   0.00009   2.03483
   A16        2.07930  -0.00004   0.00015   0.00000   0.00015   2.07944
   A17        2.09808   0.00004  -0.00016   0.00000  -0.00016   2.09791
   A18        2.10579   0.00000   0.00002   0.00000   0.00002   2.10581
   A19        2.02868  -0.00017   0.00120   0.00000   0.00120   2.02989
   A20        2.00542  -0.00010  -0.00011   0.00000  -0.00011   2.00531
   A21        2.04449   0.00012   0.00005   0.00000   0.00005   2.04454
   A22        2.23298  -0.00002   0.00007   0.00000   0.00007   2.23305
   A23        2.18749  -0.00022  -0.00058   0.00000  -0.00058   2.18691
   A24        2.01737   0.00008  -0.00018   0.00000  -0.00018   2.01718
   A25        2.30814  -0.00008  -0.00117   0.00000  -0.00117   2.30696
   A26        1.95768  -0.00000   0.00136   0.00000   0.00136   1.95904
   A27        2.11397  -0.00000  -0.00054   0.00000  -0.00054   2.11343
   A28        2.10012   0.00002   0.00046   0.00000   0.00046   2.10059
   A29        2.06880  -0.00001   0.00004   0.00000   0.00004   2.06884
   A30        2.10662   0.00001   0.00002   0.00000   0.00002   2.10664
   A31        2.08744  -0.00000  -0.00005   0.00000  -0.00005   2.08739
   A32        2.08906  -0.00001   0.00004   0.00000   0.00004   2.08910
   A33        2.10769   0.00001  -0.00006   0.00000  -0.00006   2.10763
   A34        2.08042  -0.00001   0.00006   0.00000   0.00006   2.08047
   A35        2.09505   0.00000   0.00001   0.00000   0.00001   2.09506
   A36        2.09936   0.00000  -0.00003   0.00000  -0.00003   2.09933
   A37        2.08804   0.00000   0.00001   0.00000   0.00001   2.08805
   A38        2.09579  -0.00000   0.00002   0.00000   0.00002   2.09581
   A39        2.09805   0.00000   0.00003   0.00000   0.00003   2.09808
   A40        2.08842   0.00000   0.00003   0.00000   0.00003   2.08845
   A41        2.09669  -0.00000  -0.00006   0.00000  -0.00006   2.09664
   A42        2.08570  -0.00000   0.00000   0.00000   0.00000   2.08571
   A43        2.09798   0.00000  -0.00002   0.00000  -0.00002   2.09796
   A44        2.09948   0.00000   0.00001   0.00000   0.00001   2.09950
   A45        2.09352  -0.00001  -0.00003   0.00000  -0.00003   2.09349
   A46        2.09692  -0.00001  -0.00002   0.00000  -0.00002   2.09689
   A47        2.09254   0.00002   0.00003   0.00000   0.00003   2.09257
   A48        2.08291  -0.00001   0.00017   0.00000   0.00017   2.08308
   A49        2.14068   0.00008  -0.00144   0.00000  -0.00144   2.13924
   A50        2.05855  -0.00006   0.00135   0.00000   0.00135   2.05990
   A51        2.09659   0.00002  -0.00010   0.00000  -0.00010   2.09649
   A52        2.09776   0.00002  -0.00005   0.00000  -0.00005   2.09771
   A53        2.08856  -0.00004   0.00014   0.00000   0.00014   2.08870
   A54        2.11574  -0.00001  -0.00013   0.00000  -0.00013   2.11561
   A55        2.07920   0.00001   0.00005   0.00000   0.00005   2.07926
   A56        2.08790  -0.00001   0.00005   0.00000   0.00005   2.08796
   A57        2.05830   0.00003   0.00027   0.00000   0.00027   2.05856
   A58        2.12165  -0.00015   0.00015   0.00000   0.00015   2.12180
   A59        2.10314   0.00012  -0.00044   0.00000  -0.00044   2.10270
   A60        2.11896  -0.00002  -0.00021   0.00000  -0.00021   2.11875
   A61        2.07946   0.00000   0.00023   0.00000   0.00023   2.07970
   A62        2.08476   0.00001  -0.00003   0.00000  -0.00003   2.08473
   A63        1.82995   0.00006  -0.00297   0.00000  -0.00297   1.82699
   A64        1.94201   0.00006   0.00013   0.00000   0.00013   1.94215
   A65        1.93975  -0.00006   0.00020   0.00000   0.00020   1.93995
   A66        1.93261   0.00001  -0.00030   0.00000  -0.00030   1.93231
   A67        1.89026  -0.00003   0.00040   0.00000   0.00040   1.89066
   A68        1.88357   0.00002  -0.00026   0.00000  -0.00026   1.88331
   A69        1.87315  -0.00000  -0.00019   0.00000  -0.00019   1.87296
    D1        0.01846  -0.00000  -0.00015   0.00000  -0.00015   0.01831
    D2       -3.13483  -0.00000  -0.00001   0.00000  -0.00001  -3.13485
    D3       -3.12586  -0.00001  -0.00022   0.00000  -0.00022  -3.12609
    D4        0.00403  -0.00001  -0.00008   0.00000  -0.00008   0.00394
    D5       -0.00100   0.00000  -0.00002   0.00000  -0.00002  -0.00102
    D6        3.13410  -0.00001  -0.00057   0.00000  -0.00057   3.13354
    D7       -3.13989   0.00001   0.00005   0.00000   0.00005  -3.13984
    D8       -0.00478  -0.00000  -0.00050   0.00000  -0.00050  -0.00528
    D9       -0.00489  -0.00001  -0.00001   0.00000  -0.00001  -0.00490
   D10        3.13086  -0.00000   0.00035   0.00000   0.00035   3.13121
   D11       -3.13479  -0.00001  -0.00016   0.00000  -0.00016  -3.13495
   D12        0.00096  -0.00000   0.00021   0.00000   0.00021   0.00116
   D13       -0.02535   0.00001   0.00035   0.00000   0.00035  -0.02500
   D14        3.07948   0.00001   0.00103   0.00000   0.00103   3.08051
   D15        3.12191   0.00001  -0.00000   0.00000  -0.00000   3.12191
   D16       -0.05644   0.00000   0.00068   0.00000   0.00068  -0.05576
   D17        0.04371  -0.00001  -0.00054   0.00000  -0.00054   0.04317
   D18       -3.09211   0.00001   0.00081   0.00000   0.00081  -3.09130
   D19       -3.05976  -0.00001  -0.00123   0.00000  -0.00123  -3.06099
   D20        0.08761   0.00001   0.00012   0.00000   0.00012   0.08773
   D21       -2.78792   0.00001  -0.00197   0.00000  -0.00197  -2.78990
   D22        0.32988  -0.00002  -0.00180   0.00000  -0.00180   0.32808
   D23        0.31465   0.00000  -0.00126   0.00000  -0.00126   0.31339
   D24       -2.85073  -0.00002  -0.00109   0.00000  -0.00109  -2.85182
   D25       -0.03111   0.00000   0.00038   0.00000   0.00038  -0.03073
   D26        3.11699   0.00001   0.00093   0.00000   0.00093   3.11792
   D27        3.10495  -0.00001  -0.00092   0.00000  -0.00092   3.10403
   D28       -0.03013  -0.00000  -0.00037   0.00000  -0.00037  -0.03050
   D29        2.60053   0.00001   0.00087   0.00000   0.00087   2.60140
   D30       -0.53561   0.00003   0.00215   0.00000   0.00215  -0.53347
   D31       -0.50562   0.00025  -0.00409   0.00000  -0.00409  -0.50971
   D32       -3.07725   0.00021   0.00377   0.00000   0.00377  -3.07349
   D33        0.06743   0.00022   0.00047   0.00000   0.00047   0.06790
   D34        2.25079  -0.00000  -0.00268   0.00000  -0.00268   2.24812
   D35       -0.86433  -0.00001  -0.00125   0.00000  -0.00125  -0.86559
   D36       -0.89327  -0.00001  -0.00004   0.00000  -0.00004  -0.89331
   D37        2.27479  -0.00002   0.00138   0.00000   0.00138   2.27617
   D38       -0.88881   0.00017  -0.00474   0.00000  -0.00474  -0.89354
   D39        2.25580   0.00017  -0.00795   0.00000  -0.00795   2.24785
   D40       -3.09625  -0.00001   0.00148   0.00000   0.00148  -3.09477
   D41        0.03404  -0.00001   0.00122   0.00000   0.00122   0.03526
   D42        0.01934   0.00000   0.00009   0.00000   0.00009   0.01944
   D43       -3.13355  -0.00000  -0.00017   0.00000  -0.00017  -3.13373
   D44        3.10242   0.00001  -0.00132   0.00000  -0.00132   3.10110
   D45       -0.04703   0.00000  -0.00109   0.00000  -0.00109  -0.04812
   D46       -0.01339   0.00000   0.00008   0.00000   0.00008  -0.01331
   D47        3.12035  -0.00001   0.00031   0.00000   0.00031   3.12066
   D48       -0.01363  -0.00000  -0.00008   0.00000  -0.00008  -0.01371
   D49        3.12756  -0.00000  -0.00019   0.00000  -0.00019   3.12737
   D50        3.13928   0.00000   0.00019   0.00000   0.00019   3.13947
   D51       -0.00272   0.00000   0.00007   0.00000   0.00007  -0.00264
   D52        0.00167  -0.00000  -0.00026   0.00000  -0.00026   0.00141
   D53        3.13569  -0.00000   0.00004   0.00000   0.00004   3.13574
   D54       -3.13200   0.00000  -0.00049   0.00000  -0.00049  -3.13250
   D55        0.00202   0.00000  -0.00019   0.00000  -0.00019   0.00183
   D56        0.00155   0.00000  -0.00011   0.00000  -0.00011   0.00145
   D57       -3.13333   0.00000  -0.00013   0.00000  -0.00013  -3.13346
   D58       -3.13963   0.00000   0.00001   0.00000   0.00001  -3.13963
   D59        0.00867   0.00000  -0.00001   0.00000  -0.00001   0.00865
   D60        0.00438   0.00000   0.00027   0.00000   0.00027   0.00466
   D61        3.13926   0.00000   0.00029   0.00000   0.00029   3.13955
   D62       -3.12960   0.00000  -0.00003   0.00000  -0.00003  -3.12963
   D63        0.00528   0.00000  -0.00001   0.00000  -0.00001   0.00526
   D64       -0.02109  -0.00002  -0.00103   0.00000  -0.00103  -0.02212
   D65       -3.11260  -0.00005  -0.00308   0.00000  -0.00308  -3.11567
   D66       -3.14021   0.00002  -0.00024   0.00000  -0.00024  -3.14045
   D67        0.05147  -0.00002  -0.00230   0.00000  -0.00230   0.04917
   D68        0.01861   0.00001   0.00003   0.00000   0.00003   0.01863
   D69       -3.12330   0.00002   0.00042   0.00000   0.00042  -3.12288
   D70        3.13778  -0.00003  -0.00075   0.00000  -0.00075   3.13703
   D71       -0.00413  -0.00001  -0.00036   0.00000  -0.00036  -0.00448
   D72        0.00265   0.00001   0.00089   0.00000   0.00089   0.00354
   D73        3.11903  -0.00001   0.00040   0.00000   0.00040   3.11942
   D74        3.09651   0.00005   0.00277   0.00000   0.00277   3.09928
   D75       -0.07030   0.00003   0.00228   0.00000   0.00228  -0.06803
   D76       -0.61238   0.00007  -0.00831   0.00000  -0.00831  -0.62070
   D77        2.57863   0.00003  -0.01031   0.00000  -0.01031   2.56832
   D78        0.01896  -0.00000   0.00024   0.00000   0.00024   0.01920
   D79        3.13241  -0.00001  -0.00057   0.00000  -0.00057   3.13184
   D80       -3.09755   0.00002   0.00074   0.00000   0.00074  -3.09681
   D81        0.01590   0.00001  -0.00007   0.00000  -0.00007   0.01583
   D82       -0.02137  -0.00001  -0.00121   0.00000  -0.00121  -0.02258
   D83        3.10470   0.00003  -0.00253   0.00000  -0.00253   3.10217
   D84       -3.13468   0.00000  -0.00040   0.00000  -0.00040  -3.13508
   D85       -0.00860   0.00003  -0.00172   0.00000  -0.00172  -0.01032
   D86        0.00258   0.00000   0.00108   0.00000   0.00108   0.00366
   D87       -3.13870  -0.00001   0.00068   0.00000   0.00068  -3.13801
   D88       -3.12367  -0.00002   0.00238   0.00000   0.00238  -3.12129
   D89        0.01825  -0.00004   0.00198   0.00000   0.00198   0.02023
   D90        0.10305   0.00002   0.01661   0.00000   0.01661   0.11966
   D91        2.21117  -0.00001   0.01736   0.00000   0.01736   2.22853
   D92       -1.99178  -0.00005   0.01705   0.00000   0.01705  -1.97472
   D93       -3.05446   0.00005   0.01527   0.00000   0.01527  -3.03919
   D94       -0.94634   0.00002   0.01601   0.00000   0.01601  -0.93032
   D95        1.13390  -0.00002   0.01571   0.00000   0.01571   1.14961
         Item               Value     Threshold  Converged?
 Maximum Force            0.000252     0.000450     YES
 RMS     Force            0.000050     0.000300     YES
 Maximum Displacement     0.054167     0.001800     NO 
 RMS     Displacement     0.014868     0.001200     NO 
 Predicted change in Energy=-3.843287D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.340050   -3.015657    2.174638
      2          6           0       -2.694941   -2.740422    2.323105
      3          6           0       -3.377090   -2.056034    1.325093
      4          6           0       -2.731799   -1.626114    0.164968
      5          6           0       -1.367199   -1.884752    0.062214
      6          6           0       -0.667835   -2.585124    1.036385
      7          1           0       -0.800736   -3.561781    2.940816
      8          1           0       -3.222354   -3.068754    3.212232
      9          1           0       -4.435484   -1.842703    1.422482
     10          1           0        0.388920   -2.789556    0.917817
     11         53           0       -0.233303   -1.196885   -1.628074
     12          6           0       -3.541277   -0.945537   -0.945404
     13          8           0       -2.995632   -0.951307   -2.077148
     14          8           0       -4.652184   -0.483390   -0.635139
     15          6           0        1.821142   -0.724160   -1.262636
     16          6           0        2.320301   -0.285958   -0.097170
     17          6           0        3.777666    0.065561   -0.108563
     18          6           0        4.227061    1.299975    0.373631
     19          6           0        4.715463   -0.827029   -0.635301
     20          6           0        5.572441    1.639666    0.308452
     21          1           0        3.514977    2.002879    0.792886
     22          6           0        6.064225   -0.489730   -0.693968
     23          1           0        4.381733   -1.794541   -0.994002
     24          6           0        6.497567    0.745511   -0.225114
     25          1           0        5.899984    2.606718    0.675316
     26          1           0        6.777608   -1.198367   -1.101368
     27          1           0        7.548870    1.009050   -0.268470
     28          6           0        0.092336    1.945849    0.211014
     29          6           0        0.121672    0.961811    1.199828
     30          6           0       -0.995795    0.773073    2.007905
     31          6           0       -2.130218    1.557491    1.824933
     32          6           0       -2.184941    2.525579    0.824715
     33          6           0       -1.052411    2.705864    0.024482
     34          1           0        0.955605    2.103189   -0.426661
     35          1           0       -0.995375   -0.001883    2.767267
     36          1           0       -2.996077    1.390460    2.458228
     37          1           0       -1.067243    3.456372   -0.760495
     38         16           0        1.566918   -0.028027    1.525337
     39          6           0       -3.425041    3.343661    0.587346
     40          1           0       -4.176811    3.156154    1.356935
     41          1           0       -3.197167    4.413591    0.582521
     42          1           0       -3.869169    3.100814   -0.383240
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390513   0.000000
     3  C    2.406685   1.389152   0.000000
     4  C    2.811862   2.429114   1.395393   0.000000
     5  C    2.396251   2.758025   2.379887   1.392690   0.000000
     6  C    1.390270   2.406019   2.775492   2.437010   1.388755
     7  H    1.084500   2.155042   3.393439   3.896298   3.379298
     8  H    2.149998   1.084672   2.147287   3.407004   3.842665
     9  H    3.394594   2.155577   1.084063   2.128566   3.356556
    10  H    2.149432   3.389314   3.858336   3.414567   2.152831
    11  I    4.358146   4.904486   4.398037   3.105112   2.148477
    12  C    4.343439   3.823748   2.532848   1.533417   2.573720
    13  O    5.008011   4.759578   3.597385   2.356280   2.846047
    14  O    5.027669   4.204307   2.818081   2.373577   3.638852
    15  C    5.201821   6.108834   5.957503   4.856011   3.642488
    16  C    5.100052   6.085620   6.133209   5.233397   4.022338
    17  C    6.395149   7.461983   7.599149   6.731250   5.504773
    18  C    7.270559   8.248598   8.366073   7.551905   6.444782
    19  C    7.025317   8.205323   8.416829   7.532641   6.213218
    20  C    8.540329   9.570455   9.735803   8.924479   7.787218
    21  H    7.118021   7.962635   8.016146   7.251627   6.283566
    22  C    8.332616   9.533695   9.781019   8.910622   7.598945
    23  H    6.653586   7.872560   8.102217   7.209294   5.845849
    24  C    9.018505  10.156148  10.380782   9.537189   8.297914
    25  H    9.288550  10.255723  10.403248   9.627305   8.565112
    26  H    8.940421  10.189904  10.475743   9.602885   8.256085
    27  H   10.058824  11.212068  11.459092  10.621870   9.379751
    28  C    5.524861   5.847305   5.412315   4.553766   4.101937
    29  C    4.348234   4.785560   4.622165   3.988808   3.407906
    30  C    3.807990   3.915494   3.760404   3.488012   3.314768
    31  C    4.654068   4.363387   3.855138   3.640430   3.941880
    32  C    5.765538   5.498731   4.760543   4.239207   4.549849
    33  C    6.118963   6.135438   5.456317   4.648238   4.601551
    34  H    6.183799   6.659449   6.256198   5.277753   4.640915
    35  H    3.090768   3.253521   3.460053   3.524947   3.316739
    36  H    4.715582   4.144046   3.647942   3.798500   4.372772
    37  H    7.111722   7.110432   6.330220   5.427605   5.412433
    38  S    4.218766   5.114388   5.347534   4.783666   3.767917
    39  C    6.878053   6.368828   5.450071   5.035639   5.643295
    40  H    6.841571   6.156218   5.273278   5.136042   5.914469
    41  H    7.821602   7.379822   6.514586   6.071981   6.579409
    42  H    7.095802   6.543940   5.454688   4.892647   5.595905
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144383   0.000000
     8  H    3.390248   2.486156   0.000000
     9  H    3.859461   4.297901   2.485577   0.000000
    10  H    1.082858   2.470656   4.287610   4.942276   0.000000
    11  I    3.035682   5.175854   5.988897   5.232714   3.066809
    12  C    3.856476   5.427523   4.679285   2.685405   4.724240
    13  O    4.216881   6.067298   5.701976   3.887824   4.878951
    14  O    4.804823   6.090779   4.850854   2.475579   5.756979
    15  C    3.865707   5.709233   7.138517   6.899737   3.327385
    16  C    3.937012   5.449885   7.029731   7.097424   3.320908
    17  C    5.300898   6.589241   8.357745   8.569796   4.548488
    18  C    6.284365   7.450225   9.090503   9.274492   5.634867
    19  C    5.904687   7.120108   9.101526   9.434293   4.998265
    20  C    7.570983   8.637232  10.389879  10.654883   6.845306
    21  H    6.213291   7.362365   8.773046   8.854080   5.723222
    22  C    7.259850   8.353254  10.399534  10.796008   6.332151
    23  H    5.499603   6.742694   8.782834   9.142485   4.537363
    24  C    8.001718   9.046607  10.992762  11.355396   7.149724
    25  H    8.379847   9.385229  11.039202  11.277300   7.716890
    26  H    7.869416   8.908214  11.050101  11.511665   6.886532
    27  H    9.062835  10.045294  12.031752  12.434491   8.191554
    28  C    4.667850   6.211553   6.718685   6.026768   4.797040
    29  C    3.637415   4.934041   5.610503   5.355609   3.771432
    30  C    3.511253   4.438393   4.600827   4.360787   3.974676
    31  C    4.463366   5.405521   4.951718   4.127656   5.105461
    32  C    5.335326   6.591650   6.170335   4.950168   5.906275
    33  C    5.400593   6.917493   6.943819   5.838583   5.751097
    34  H    5.172653   6.820302   7.579306   6.932044   5.105654
    35  H    3.126719   3.569436   3.816167   4.126913   3.620477
    36  H    4.821578   5.438483   4.528169   3.687547   5.594961
    37  H    6.315693   7.938841   7.937527   6.647604   6.629386
    38  S    3.431026   4.482944   5.918510   6.271560   3.063136
    39  C    6.553955   7.753124   6.931824   5.349470   7.229928
    40  H    6.736315   7.683567   6.565257   5.005974   7.509339
    41  H    7.455571   8.655114   7.931047   6.432743   8.053432
    42  H    6.677857   8.053248   7.170032   5.293365   7.383802
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387020   0.000000
    13  O    2.809348   1.256426   0.000000
    14  O    4.584922   1.242562   2.245552   0.000000
    15  C    2.139569   5.376354   4.890433   6.508124   0.000000
    16  C    3.113575   5.959248   5.711579   6.995994   1.341452
    17  C    4.471080   7.435694   7.126494   8.464101   2.404898
    18  C    5.489625   8.193244   7.952476   9.112574   3.544424
    19  C    5.060896   8.263411   7.845721   9.373948   2.963313
    20  C    6.745578   9.555903   9.263698  10.485261   4.704067
    21  H    5.490824   7.842546   7.704047   8.655826   3.811954
    22  C    6.405582   9.619597   9.176450  10.716573   4.287435
    23  H    4.696573   7.968517   7.503983   9.135621   2.788280
    24  C    7.144635  10.205726   9.819880  11.224761   5.010523
    25  H    7.575633  10.216783   9.968329  11.073135   5.611360
    26  H    7.030668  10.323160   9.824938  11.461619   4.981711
    27  H    8.202249  11.281401  10.876619  12.297461   6.066239
    28  C    3.655826   4.785453   4.812977   5.397004   3.505620
    29  C    3.575333   4.653729   4.910822   5.314642   3.434302
    30  C    4.205053   4.260884   4.864205   4.683328   4.568729
    31  C    4.807092   3.991367   4.719030   4.071544   5.509289
    32  C    4.866395   4.125726   4.600735   4.156003   5.564759
    33  C    4.316634   4.524142   4.644120   4.854360   4.656076
    34  H    3.707747   5.457634   5.259879   6.179090   3.072770
    35  H    4.618203   4.599568   5.326423   5.018014   4.969363
    36  H    5.570021   4.163992   5.104263   3.977804   6.443760
    37  H    4.806345   5.052904   4.987975   5.328156   5.106052
    38  S    3.814581   5.748047   5.886188   6.599413   2.884792
    39  C    5.975938   4.556320   5.072541   4.200795   6.891447
    40  H    6.588663   4.746423   5.482640   4.176197   7.608838
    41  H    6.719275   5.583298   5.991376   5.251685   7.415155
    42  H    5.765358   4.098353   4.477955   3.677375   6.912554
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499203   0.000000
    18  C    2.524395   1.399373   0.000000
    19  C    2.513791   1.397724   2.404294   0.000000
    20  C    3.801181   2.423412   1.389131   2.776629   0.000000
    21  H    2.730975   2.152863   1.084856   3.389582   2.144705
    22  C    3.796664   2.424747   2.778126   1.391536   2.404376
    23  H    2.707330   2.146830   3.386794   1.084491   3.861081
    24  C    4.304631   2.806025   2.412700   2.411852   1.392862
    25  H    4.666738   3.402378   2.144123   3.861531   1.084925
    26  H    4.659238   3.403355   3.862982   2.146521   3.390347
    27  H    5.389279   3.890722   3.395784   3.396167   2.153320
    28  C    3.168559   4.149611   4.188025   5.456960   5.489517
    29  C    2.841320   3.985153   4.201330   5.260281   5.564613
    30  C    4.068093   5.269340   5.497882   6.493484   6.839653
    31  C    5.186511   6.392758   6.525917   7.655197   7.850950
    32  C    5.389973   6.517314   6.543650   7.809430   7.824854
    33  C    4.510097   5.506228   5.474600   6.795955   6.716106
    34  H    2.771098   3.495303   3.462376   4.771398   4.697917
    35  H    4.390831   5.572869   5.890515   6.698657   7.202545
    36  H    6.132234   7.363923   7.518474   8.599710   8.837598
    37  H    5.091217   5.949434   5.828031   7.197422   6.966238
    38  S    1.807385   2.750599   3.188475   3.901294   4.506243
    39  C    6.830201   7.944131   7.923193   9.228073   9.161663
    40  H    7.494999   8.658703   8.662410   9.945214   9.922044
    41  H    7.279436   8.248107   8.053410   9.568537   9.201946
    42  H    7.061274   8.231786   8.328554   9.443907   9.579008
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862965   0.000000
    23  H    4.285398   2.150193   0.000000
    24  C    3.393102   1.390478   3.394084   0.000000
    25  H    2.463068   3.389676   4.945987   2.152201   0.000000
    26  H    4.947821   1.084922   2.471269   2.150559   4.290163
    27  H    4.287945   2.152106   4.291535   1.084699   2.482358
    28  C    3.472218   6.512642   5.817346   6.531309   5.863540
    29  C    3.572666   6.403700   5.527973   6.536763   6.030731
    30  C    4.830710   7.664116   6.672473   7.819054   7.258775
    31  C    5.756016   8.813902   7.847804   8.905092   8.179648
    32  C    5.723923   8.913317   8.067985   8.925061   8.086712
    33  C    4.684620   7.834187   7.128876   7.804322   6.983495
    34  H    2.836855   5.735214   5.220396   5.709401   5.090656
    35  H    5.316063   7.877569   6.802503   8.102908   7.663357
    36  H    6.748499   9.775506   8.746096   9.886634   9.154122
    37  H    5.051967   8.150704   7.570862   8.053679   7.164197
    38  S    2.907920   5.036294   4.170230   5.289020   5.141972
    39  C    7.071336  10.314205   9.478792  10.289248   9.354513
    40  H    7.798191  11.062435  10.162920  11.056962  10.114755
    41  H    7.135031  10.556769   9.923006  10.396872   9.275320
    42  H    7.557403  10.566971   9.613268  10.632105   9.838751
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482187   0.000000
    28  C    7.503420   7.530432   0.000000
    29  C    7.366367   7.571090   1.395330   0.000000
    30  C    8.601160   8.845839   2.405878   1.391885   0.000000
    31  C    9.772787   9.918058   2.774041   2.411763   1.391296
    32  C    9.894688   9.911710   2.428725   2.811858   2.425960
    33  C    8.821550   8.771946   1.386673   2.408657   2.769991
    34  H    6.726903   6.685306   1.084720   2.154914   3.391796
    35  H    8.764541   9.123695   3.392816   2.152525   1.084983
    36  H   10.719032  10.898452   3.859626   3.389346   2.141280
    37  H    9.128224   8.970445   2.137787   3.388100   3.856065
    38  S    5.951518   6.330642   2.792494   1.781705   2.728027
    39  C   11.294947  11.252091   3.803609   4.315961   3.811449
    40  H   12.041777  12.030943   4.582966   4.828745   4.027616
    41  H   11.568306  11.304531   4.128995   4.828100   4.486773
    42  H   11.504457  11.608629   4.169005   4.796692   4.403661
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393063   0.000000
    33  C    2.392082   1.398392   0.000000
    34  H    3.858725   3.406961   2.144498   0.000000
    35  H    2.146511   3.402446   3.854610   4.294045   0.000000
    36  H    1.085667   2.148209   3.381012   4.944325   2.457016
    37  H    3.379364   2.151398   1.086126   2.456514   4.940627
    38  S    4.033911   4.592191   4.072789   2.953994   2.847529
    39  C    2.529544   1.504477   2.520511   4.664444   4.674184
    40  H    2.638804   2.156021   3.426378   5.534585   4.699336
    41  H    3.292306   2.155887   2.797806   4.858180   5.396056
    42  H    3.206528   2.150970   2.873386   4.927026   5.273624
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283523   0.000000
    38  S    4.868605   4.929997   0.000000
    39  C    2.738468   2.718196   6.096537   0.000000
    40  H    2.392625   3.773996   6.569458   1.092055   0.000000
    41  H    3.563431   2.693796   6.581290   1.093937   1.772165
    42  H    3.429510   2.849479   6.556169   1.094651   1.768025
                   41         42
    41  H    0.000000
    42  H    1.762856   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.796102   -1.649050    2.898553
      2          6           0       -3.118881   -1.226270    2.827567
      3          6           0       -3.673557   -0.886653    1.600074
      4          6           0       -2.929800   -0.953030    0.421286
      5          6           0       -1.597812   -1.344924    0.529966
      6          6           0       -1.026610   -1.709341    1.742224
      7          1           0       -1.357001   -1.930372    3.849441
      8          1           0       -3.721402   -1.171559    3.727838
      9          1           0       -4.706142   -0.564558    1.527855
     10          1           0        0.006342   -2.030543    1.791432
     11         53           0       -0.315169   -1.400670   -1.192728
     12          6           0       -3.605844   -0.646208   -0.920426
     13          8           0       -3.009544   -1.099713   -1.929071
     14          8           0       -4.674025   -0.012407   -0.885150
     15          6           0        1.758102   -1.003238   -0.844374
     16          6           0        2.244365   -0.222937    0.132443
     17          6           0        3.730019   -0.022148    0.121306
     18          6           0        4.286289    1.260642    0.178398
     19          6           0        4.590292   -1.119064    0.019635
     20          6           0        5.662089    1.440706    0.111797
     21          1           0        3.634850    2.123816    0.264835
     22          6           0        5.968875   -0.939196   -0.039769
     23          1           0        4.171729   -2.119208   -0.005608
     24          6           0        6.509944    0.340970    0.003237
     25          1           0        6.074062    2.443843    0.144302
     26          1           0        6.620406   -1.803602   -0.113031
     27          1           0        7.584444    0.482597   -0.041071
     28          6           0        0.258559    2.151322   -0.545229
     29          6           0        0.133065    1.584313    0.723509
     30          6           0       -1.036292    1.789716    1.449978
     31          6           0       -2.068931    2.550162    0.910455
     32          6           0       -1.969815    3.100400   -0.365491
     33          6           0       -0.786797    2.888651   -1.080426
     34          1           0        1.163816    1.998613   -1.122990
     35          1           0       -1.156702    1.338206    2.429175
     36          1           0       -2.977595    2.692508    1.487292
     37          1           0       -0.682095    3.309507   -2.076212
     38         16           0        1.445166    0.657206    1.493792
     39          6           0       -3.101093    3.881722   -0.976389
     40          1           0       -3.905328    4.043875   -0.255629
     41          1           0       -2.758849    4.856871   -1.335069
     42          1           0       -3.521073    3.347931   -1.834844
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2616105           0.1130254           0.1021550
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.2071359325 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.1701967327 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.1648231886 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.58D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999973   -0.007278    0.000327    0.001378 Ang=  -0.85 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38363328.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.05D-14 for    121.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.53D-15 for   2020    293.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.66D-15 for    425.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.20D-15 for   2318    727.
 Error on total polarization charges =  0.06469
 SCF Done:  E(RwB97XD) =  -8316.25176370     A.U. after   15 cycles
            NFock= 15  Conv=0.26D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000018070   -0.000013064    0.000000945
      2        6           0.000017207    0.000000885   -0.000006119
      3        6           0.000015370    0.000003607   -0.000011325
      4        6          -0.000032696   -0.000031567   -0.000009328
      5        6          -0.000005122    0.000050683   -0.000011800
      6        6           0.000052296    0.000060678   -0.000018086
      7        1          -0.000002847    0.000002366    0.000000462
      8        1           0.000000483   -0.000001459   -0.000003594
      9        1          -0.000002526   -0.000005487   -0.000012293
     10        1           0.000035423    0.000006806   -0.000020555
     11       53          -0.000046257    0.000004196    0.000014799
     12        6           0.000021999    0.000058942    0.000043479
     13        8           0.000004628   -0.000005795    0.000011238
     14        8          -0.000030855    0.000056779   -0.000051417
     15        6          -0.000023210   -0.000033696   -0.000055111
     16        6           0.000037282   -0.000029055    0.000025764
     17        6          -0.000007476    0.000008940   -0.000018948
     18        6           0.000019479   -0.000013165    0.000015405
     19        6           0.000001697    0.000001311    0.000005102
     20        6          -0.000008028    0.000001677    0.000015418
     21        1           0.000000200    0.000006723   -0.000002389
     22        6           0.000013960    0.000010312    0.000002847
     23        1          -0.000007701    0.000003896    0.000004943
     24        6           0.000004188   -0.000015196   -0.000004880
     25        1           0.000003605   -0.000003893    0.000002080
     26        1           0.000002237   -0.000005178    0.000003316
     27        1           0.000002256   -0.000004155    0.000001423
     28        6           0.000029830   -0.000100446    0.000060235
     29        6           0.000079330    0.000071749   -0.000070140
     30        6          -0.000091724    0.000110735    0.000052164
     31        6           0.000024057   -0.000056277    0.000057930
     32        6           0.000117420    0.000025663   -0.000272655
     33        6          -0.000090943    0.000060534    0.000051422
     34        1           0.000003913   -0.000024793   -0.000018706
     35        1          -0.000014673   -0.000002491    0.000016580
     36        1          -0.000023663   -0.000011473   -0.000005142
     37        1           0.000003104   -0.000033311   -0.000001950
     38       16          -0.000016083   -0.000076504    0.000038863
     39        6          -0.000108068   -0.000165917    0.000073195
     40        1          -0.000014896    0.000058051    0.000036832
     41        1           0.000023275    0.000014533    0.000030383
     42        1           0.000031601    0.000013857    0.000029613
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000272655 RMS     0.000046213

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000477425 RMS     0.000093798
 Search for a local minimum.
 Step number  42 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41   42
 DE= -4.09D-06 DEPred=-3.84D-06 R= 1.06D+00
 TightC=F SS=  1.41D+00  RLast= 4.49D-02 DXNew= 8.4090D-02 1.3457D-01
 Trust test= 1.06D+00 RLast= 4.49D-02 DXMaxT set to 8.41D-02
 ITU=  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1
 ITU= -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0
 ITU=  1  0
     Eigenvalues ---    0.00003   0.00386   0.00683   0.00899   0.01126
     Eigenvalues ---    0.01559   0.01585   0.01714   0.01760   0.01777
     Eigenvalues ---    0.01814   0.01848   0.02006   0.02052   0.02110
     Eigenvalues ---    0.02113   0.02226   0.02346   0.02417   0.02447
     Eigenvalues ---    0.02514   0.02543   0.02617   0.02673   0.02751
     Eigenvalues ---    0.02816   0.02820   0.02884   0.02923   0.02953
     Eigenvalues ---    0.02971   0.03348   0.04089   0.05613   0.05719
     Eigenvalues ---    0.07493   0.08537   0.10543   0.10696   0.11068
     Eigenvalues ---    0.11166   0.11188   0.11391   0.11588   0.11788
     Eigenvalues ---    0.12129   0.12172   0.12232   0.12255   0.12469
     Eigenvalues ---    0.12493   0.12627   0.13000   0.13430   0.13846
     Eigenvalues ---    0.14842   0.16062   0.17277   0.17800   0.18186
     Eigenvalues ---    0.18737   0.19113   0.19222   0.19310   0.19406
     Eigenvalues ---    0.19502   0.19554   0.19838   0.20565   0.20707
     Eigenvalues ---    0.21977   0.22884   0.24466   0.25827   0.27398
     Eigenvalues ---    0.28019   0.29054   0.29681   0.31431   0.32618
     Eigenvalues ---    0.32743   0.33425   0.33891   0.34264   0.34711
     Eigenvalues ---    0.35869   0.36028   0.36096   0.36109   0.36174
     Eigenvalues ---    0.36198   0.36247   0.36273   0.36330   0.36334
     Eigenvalues ---    0.36426   0.36487   0.37454   0.39348   0.40009
     Eigenvalues ---    0.42275   0.42543   0.42761   0.42872   0.43025
     Eigenvalues ---    0.47314   0.47486   0.47750   0.47790   0.48022
     Eigenvalues ---    0.48148   0.51556   0.51690   0.51765   0.54981
     Eigenvalues ---    0.58480   0.69225   0.77706   0.90809   3.68043
 Eigenvalue     1 is   3.18D-05 Eigenvector:
                          D92       D91       D90       D95       D94
   1                   -0.42332  -0.41046  -0.40163  -0.39803  -0.38518
                          D93       D23       D24       D21       D22
   1                   -0.37635   0.07611   0.07514   0.07047   0.06950
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    42   41   40   39   38   37   36   35   34   33
 RFO step:  Lambda=-1.61519528D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 RFO-DIIS uses    5 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.44531    0.00000    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.55469    0.00000
 Iteration  1 RMS(Cart)=  0.00454262 RMS(Int)=  0.00000333
 Iteration  2 RMS(Cart)=  0.00000812 RMS(Int)=  0.00000003
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62769   0.00001  -0.00001   0.00000  -0.00001   2.62768
    R2        2.62723   0.00001   0.00002   0.00000   0.00002   2.62725
    R3        2.04941   0.00000   0.00000   0.00000   0.00000   2.04941
    R4        2.62512   0.00003   0.00000   0.00000   0.00000   2.62512
    R5        2.04973  -0.00000   0.00000   0.00000   0.00000   2.04974
    R6        2.63691  -0.00002   0.00002   0.00000   0.00002   2.63693
    R7        2.04858  -0.00000   0.00000   0.00000   0.00000   2.04859
    R8        2.63180  -0.00001   0.00003   0.00000   0.00003   2.63184
    R9        2.89774   0.00004   0.00006   0.00000   0.00006   2.89780
   R10        2.62437  -0.00003  -0.00002   0.00000  -0.00002   2.62434
   R11        4.06003  -0.00013   0.00018   0.00000   0.00018   4.06021
   R12        2.04630   0.00004  -0.00001   0.00000  -0.00001   2.04629
   R13        4.04320  -0.00006   0.00038   0.00000   0.00038   4.04358
   R14        2.37430  -0.00001  -0.00002   0.00000  -0.00002   2.37428
   R15        2.34810   0.00003   0.00006   0.00000   0.00006   2.34816
   R16        2.53498   0.00002  -0.00003   0.00000  -0.00003   2.53495
   R17        2.83308   0.00003  -0.00005   0.00000  -0.00005   2.83303
   R18        3.41546   0.00005   0.00001   0.00000   0.00001   3.41548
   R19        2.64443   0.00001   0.00000   0.00000   0.00000   2.64443
   R20        2.64132  -0.00000  -0.00001   0.00000  -0.00001   2.64131
   R21        2.62508  -0.00000  -0.00001   0.00000  -0.00001   2.62507
   R22        2.05008   0.00000  -0.00000   0.00000  -0.00000   2.05008
   R23        2.62962   0.00002   0.00000   0.00000   0.00000   2.62963
   R24        2.04939  -0.00000   0.00000   0.00000   0.00000   2.04939
   R25        2.63213   0.00001  -0.00000   0.00000  -0.00000   2.63212
   R26        2.05021   0.00000   0.00000   0.00000   0.00000   2.05021
   R27        2.62762  -0.00001   0.00001   0.00000   0.00001   2.62763
   R28        2.05021   0.00000  -0.00000   0.00000  -0.00000   2.05020
   R29        2.04978   0.00000  -0.00000   0.00000  -0.00000   2.04978
   R30        2.63679  -0.00006   0.00011   0.00000   0.00011   2.63690
   R31        2.62043   0.00013  -0.00015   0.00000  -0.00015   2.62028
   R32        2.04982   0.00001   0.00000   0.00000   0.00000   2.04983
   R33        2.63028   0.00008  -0.00015   0.00000  -0.00015   2.63013
   R34        3.36693   0.00001   0.00004   0.00000   0.00004   3.36698
   R35        2.62917  -0.00014   0.00010   0.00000   0.00010   2.62927
   R36        2.05032   0.00001   0.00000   0.00000   0.00000   2.05032
   R37        2.63251  -0.00002  -0.00011   0.00000  -0.00011   2.63239
   R38        2.05161   0.00002  -0.00001   0.00000  -0.00001   2.05160
   R39        2.64258  -0.00002   0.00010   0.00000   0.00010   2.64268
   R40        2.84305  -0.00001  -0.00001   0.00000  -0.00001   2.84303
   R41        2.05248  -0.00002   0.00001   0.00000   0.00001   2.05249
   R42        2.06368   0.00003  -0.00003   0.00000  -0.00003   2.06365
   R43        2.06724   0.00002   0.00000   0.00000   0.00000   2.06724
   R44        2.06859  -0.00004   0.00003   0.00000   0.00003   2.06862
    A1        2.09122  -0.00001   0.00001   0.00000   0.00001   2.09123
    A2        2.10458   0.00000  -0.00001   0.00000  -0.00001   2.10457
    A3        2.08738   0.00001   0.00000   0.00000   0.00000   2.08738
    A4        2.09357   0.00002  -0.00002   0.00000  -0.00002   2.09355
    A5        2.09600  -0.00002   0.00000   0.00000   0.00000   2.09601
    A6        2.09356  -0.00001   0.00002   0.00000   0.00002   2.09357
    A7        2.12000  -0.00001   0.00002   0.00000   0.00002   2.12002
    A8        2.10812   0.00001  -0.00001   0.00000  -0.00001   2.10811
    A9        2.05506   0.00000  -0.00001   0.00000  -0.00001   2.05505
   A10        2.04569  -0.00004  -0.00001   0.00000  -0.00001   2.04567
   A11        2.08823   0.00011  -0.00004   0.00000  -0.00004   2.08819
   A12        2.14867  -0.00008   0.00006   0.00000   0.00006   2.14873
   A13        2.13570   0.00008  -0.00001   0.00000  -0.00001   2.13569
   A14        2.11263  -0.00002  -0.00005   0.00000  -0.00005   2.11258
   A15        2.03483  -0.00007   0.00005   0.00000   0.00005   2.03488
   A16        2.07944  -0.00005   0.00001   0.00000   0.00001   2.07945
   A17        2.09791   0.00004  -0.00003   0.00000  -0.00003   2.09788
   A18        2.10581   0.00001   0.00002   0.00000   0.00002   2.10583
   A19        2.02989  -0.00029   0.00051   0.00000   0.00051   2.03040
   A20        2.00531  -0.00008  -0.00002   0.00000  -0.00002   2.00529
   A21        2.04454   0.00012  -0.00003   0.00000  -0.00003   2.04451
   A22        2.23305  -0.00004   0.00005   0.00000   0.00005   2.23310
   A23        2.18691  -0.00045  -0.00014   0.00000  -0.00014   2.18677
   A24        2.01718   0.00014  -0.00010   0.00000  -0.00010   2.01708
   A25        2.30696  -0.00016  -0.00039   0.00000  -0.00039   2.30657
   A26        1.95904   0.00002   0.00049   0.00000   0.00049   1.95953
   A27        2.11343   0.00000  -0.00013   0.00000  -0.00013   2.11330
   A28        2.10059   0.00002   0.00011   0.00000   0.00011   2.10069
   A29        2.06884  -0.00002   0.00001   0.00000   0.00001   2.06886
   A30        2.10664   0.00001   0.00000   0.00000   0.00000   2.10664
   A31        2.08739  -0.00000  -0.00002   0.00000  -0.00002   2.08737
   A32        2.08910  -0.00001   0.00002   0.00000   0.00002   2.08911
   A33        2.10763   0.00001  -0.00002   0.00000  -0.00002   2.10761
   A34        2.08047  -0.00001   0.00003   0.00000   0.00003   2.08050
   A35        2.09506   0.00001  -0.00001   0.00000  -0.00001   2.09504
   A36        2.09933  -0.00000  -0.00001   0.00000  -0.00001   2.09932
   A37        2.08805   0.00000  -0.00000   0.00000  -0.00000   2.08805
   A38        2.09581  -0.00000   0.00001   0.00000   0.00001   2.09581
   A39        2.09808   0.00000   0.00001   0.00000   0.00001   2.09809
   A40        2.08845   0.00000   0.00001   0.00000   0.00001   2.08845
   A41        2.09664  -0.00000  -0.00001   0.00000  -0.00001   2.09662
   A42        2.08571  -0.00000  -0.00000   0.00000  -0.00000   2.08571
   A43        2.09796   0.00000  -0.00000   0.00000  -0.00000   2.09796
   A44        2.09950   0.00000   0.00000   0.00000   0.00000   2.09950
   A45        2.09349  -0.00003  -0.00002   0.00000  -0.00002   2.09346
   A46        2.09689   0.00000  -0.00001   0.00000  -0.00001   2.09688
   A47        2.09257   0.00002   0.00003   0.00000   0.00003   2.09260
   A48        2.08308  -0.00002   0.00008   0.00000   0.00008   2.08317
   A49        2.13924   0.00020  -0.00054   0.00000  -0.00054   2.13870
   A50        2.05990  -0.00018   0.00048   0.00000   0.00048   2.06038
   A51        2.09649   0.00005  -0.00005   0.00000  -0.00005   2.09644
   A52        2.09771  -0.00001  -0.00001   0.00000  -0.00001   2.09770
   A53        2.08870  -0.00004   0.00006   0.00000   0.00006   2.08876
   A54        2.11561  -0.00001  -0.00003   0.00000  -0.00003   2.11558
   A55        2.07926   0.00001  -0.00000   0.00000  -0.00000   2.07925
   A56        2.08796  -0.00001   0.00003   0.00000   0.00003   2.08799
   A57        2.05856   0.00002   0.00008   0.00000   0.00008   2.05864
   A58        2.12180  -0.00023   0.00020   0.00000   0.00020   2.12200
   A59        2.10270   0.00022  -0.00029   0.00000  -0.00029   2.10241
   A60        2.11875  -0.00002  -0.00006   0.00000  -0.00006   2.11870
   A61        2.07970  -0.00000   0.00009   0.00000   0.00009   2.07979
   A62        2.08473   0.00002  -0.00004   0.00000  -0.00004   2.08470
   A63        1.82699   0.00006  -0.00101   0.00000  -0.00101   1.82598
   A64        1.94215   0.00006   0.00008   0.00000   0.00008   1.94223
   A65        1.93995  -0.00005   0.00001   0.00000   0.00001   1.93996
   A66        1.93231  -0.00001  -0.00006   0.00000  -0.00006   1.93225
   A67        1.89066  -0.00003   0.00012   0.00000   0.00012   1.89078
   A68        1.88331   0.00001   0.00001   0.00000   0.00001   1.88332
   A69        1.87296   0.00002  -0.00015   0.00000  -0.00015   1.87281
    D1        0.01831  -0.00001   0.00005   0.00000   0.00005   0.01836
    D2       -3.13485   0.00000   0.00004   0.00000   0.00004  -3.13481
    D3       -3.12609  -0.00001   0.00002   0.00000   0.00002  -3.12607
    D4        0.00394  -0.00000   0.00001   0.00000   0.00001   0.00395
    D5       -0.00102  -0.00001  -0.00004   0.00000  -0.00004  -0.00107
    D6        3.13354  -0.00001  -0.00021   0.00000  -0.00021   3.13332
    D7       -3.13984  -0.00000  -0.00001   0.00000  -0.00001  -3.13985
    D8       -0.00528   0.00000  -0.00018   0.00000  -0.00018  -0.00546
    D9       -0.00490   0.00001  -0.00005   0.00000  -0.00005  -0.00496
   D10        3.13121   0.00001   0.00004   0.00000   0.00004   3.13125
   D11       -3.13495  -0.00000  -0.00004   0.00000  -0.00004  -3.13499
   D12        0.00116   0.00000   0.00005   0.00000   0.00005   0.00122
   D13       -0.02500   0.00001   0.00006   0.00000   0.00006  -0.02495
   D14        3.08051   0.00004   0.00013   0.00000   0.00013   3.08064
   D15        3.12191   0.00001  -0.00004   0.00000  -0.00004   3.12187
   D16       -0.05576   0.00003   0.00003   0.00000   0.00003  -0.05573
   D17        0.04317  -0.00003  -0.00005   0.00000  -0.00005   0.04311
   D18       -3.09130   0.00001   0.00063   0.00000   0.00063  -3.09067
   D19       -3.06099  -0.00006  -0.00013   0.00000  -0.00013  -3.06112
   D20        0.08773  -0.00002   0.00056   0.00000   0.00056   0.08829
   D21       -2.78990  -0.00001  -0.00039   0.00000  -0.00039  -2.79029
   D22        0.32808   0.00001  -0.00030   0.00000  -0.00030   0.32778
   D23        0.31339   0.00002  -0.00032   0.00000  -0.00032   0.31307
   D24       -2.85182   0.00004  -0.00022   0.00000  -0.00022  -2.85204
   D25       -0.03073   0.00003   0.00005   0.00000   0.00005  -0.03069
   D26        3.11792   0.00002   0.00022   0.00000   0.00022   3.11814
   D27        3.10403  -0.00001  -0.00061   0.00000  -0.00061   3.10342
   D28       -0.03050  -0.00002  -0.00044   0.00000  -0.00044  -0.03093
   D29        2.60140  -0.00007  -0.00021   0.00000  -0.00021   2.60119
   D30       -0.53347  -0.00003   0.00044   0.00000   0.00044  -0.53303
   D31       -0.50971   0.00044  -0.00098   0.00000  -0.00098  -0.51068
   D32       -3.07349   0.00045   0.00101   0.00000   0.00101  -3.07248
   D33        0.06790   0.00044  -0.00006   0.00000  -0.00006   0.06784
   D34        2.24812  -0.00000  -0.00058   0.00000  -0.00058   2.24754
   D35       -0.86559  -0.00002  -0.00010   0.00000  -0.00010  -0.86569
   D36       -0.89331   0.00000   0.00028   0.00000   0.00028  -0.89303
   D37        2.27617  -0.00001   0.00076   0.00000   0.00076   2.27693
   D38       -0.89354   0.00048  -0.00130   0.00000  -0.00130  -0.89484
   D39        2.24785   0.00047  -0.00234   0.00000  -0.00234   2.24551
   D40       -3.09477  -0.00001   0.00049   0.00000   0.00049  -3.09428
   D41        0.03526  -0.00001   0.00045   0.00000   0.00045   0.03571
   D42        0.01944   0.00000   0.00002   0.00000   0.00002   0.01946
   D43       -3.13373   0.00000  -0.00002   0.00000  -0.00002  -3.13374
   D44        3.10110   0.00001  -0.00045   0.00000  -0.00045   3.10065
   D45       -0.04812   0.00001  -0.00040   0.00000  -0.00040  -0.04851
   D46       -0.01331  -0.00000   0.00001   0.00000   0.00001  -0.01330
   D47        3.12066  -0.00001   0.00007   0.00000   0.00007   3.12073
   D48       -0.01371  -0.00000  -0.00001   0.00000  -0.00001  -0.01372
   D49        3.12737  -0.00000  -0.00004   0.00000  -0.00004   3.12733
   D50        3.13947   0.00000   0.00003   0.00000   0.00003   3.13949
   D51       -0.00264   0.00000  -0.00000   0.00000  -0.00000  -0.00264
   D52        0.00141  -0.00000  -0.00006   0.00000  -0.00006   0.00135
   D53        3.13574  -0.00000   0.00003   0.00000   0.00003   3.13577
   D54       -3.13250   0.00001  -0.00011   0.00000  -0.00011  -3.13261
   D55        0.00183   0.00000  -0.00002   0.00000  -0.00002   0.00181
   D56        0.00145  -0.00000  -0.00004   0.00000  -0.00004   0.00141
   D57       -3.13346   0.00000  -0.00003   0.00000  -0.00003  -3.13349
   D58       -3.13963  -0.00000  -0.00001   0.00000  -0.00001  -3.13963
   D59        0.00865   0.00000  -0.00000   0.00000  -0.00000   0.00865
   D60        0.00466   0.00000   0.00007   0.00000   0.00007   0.00473
   D61        3.13955   0.00000   0.00006   0.00000   0.00006   3.13962
   D62       -3.12963   0.00000  -0.00002   0.00000  -0.00002  -3.12966
   D63        0.00526   0.00000  -0.00003   0.00000  -0.00003   0.00524
   D64       -0.02212  -0.00002  -0.00024   0.00000  -0.00024  -0.02236
   D65       -3.11567  -0.00012  -0.00080   0.00000  -0.00080  -3.11648
   D66       -3.14045   0.00004  -0.00007   0.00000  -0.00007  -3.14052
   D67        0.04917  -0.00006  -0.00063   0.00000  -0.00063   0.04854
   D68        0.01863   0.00000   0.00003   0.00000   0.00003   0.01866
   D69       -3.12288   0.00003   0.00013   0.00000   0.00013  -3.12276
   D70        3.13703  -0.00005  -0.00015   0.00000  -0.00015   3.13688
   D71       -0.00448  -0.00002  -0.00005   0.00000  -0.00005  -0.00453
   D72        0.00354   0.00002   0.00017   0.00000   0.00017   0.00372
   D73        3.11942  -0.00002  -0.00003   0.00000  -0.00003   3.11939
   D74        3.09928   0.00012   0.00068   0.00000   0.00068   3.09996
   D75       -0.06803   0.00008   0.00047   0.00000   0.00047  -0.06755
   D76       -0.62070   0.00022  -0.00236   0.00000  -0.00236  -0.62306
   D77        2.56832   0.00012  -0.00290   0.00000  -0.00290   2.56542
   D78        0.01920   0.00000   0.00011   0.00000   0.00011   0.01932
   D79        3.13184  -0.00002  -0.00017   0.00000  -0.00017   3.13167
   D80       -3.09681   0.00004   0.00032   0.00000   0.00032  -3.09649
   D81        0.01583   0.00001   0.00004   0.00000   0.00004   0.01587
   D82       -0.02258  -0.00002  -0.00032   0.00000  -0.00032  -0.02291
   D83        3.10217  -0.00000  -0.00060   0.00000  -0.00060   3.10157
   D84       -3.13508   0.00001  -0.00004   0.00000  -0.00004  -3.13512
   D85       -0.01032   0.00002  -0.00032   0.00000  -0.00032  -0.01064
   D86        0.00366   0.00002   0.00025   0.00000   0.00025   0.00391
   D87       -3.13801  -0.00001   0.00015   0.00000   0.00015  -3.13786
   D88       -3.12129   0.00000   0.00052   0.00000   0.00052  -3.12077
   D89        0.02023  -0.00003   0.00042   0.00000   0.00042   0.02065
   D90        0.11966   0.00003   0.00324   0.00000   0.00324   0.12290
   D91        2.22853  -0.00001   0.00344   0.00000   0.00344   2.23197
   D92       -1.97472  -0.00002   0.00322   0.00000   0.00322  -1.97151
   D93       -3.03919   0.00004   0.00295   0.00000   0.00295  -3.03623
   D94       -0.93032   0.00001   0.00316   0.00000   0.00316  -0.92716
   D95        1.14961  -0.00001   0.00293   0.00000   0.00293   1.15254
         Item               Value     Threshold  Converged?
 Maximum Force            0.000477     0.000450     NO 
 RMS     Force            0.000094     0.000300     YES
 Maximum Displacement     0.016412     0.001800     NO 
 RMS     Displacement     0.004545     0.001200     NO 
 Predicted change in Energy=-2.982033D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.340818   -3.020721    2.175113
      2          6           0       -2.695582   -2.745388    2.324532
      3          6           0       -3.378047   -2.059746    1.327595
      4          6           0       -2.733207   -1.628592    0.167667
      5          6           0       -1.368690   -1.887394    0.063987
      6          6           0       -0.669031   -2.588994    1.037045
      7          1           0       -0.801260   -3.567822    2.940423
      8          1           0       -3.222643   -3.074622    3.213536
      9          1           0       -4.436347   -1.846280    1.425734
     10          1           0        0.387665   -2.793344    0.917879
     11         53           0       -0.235228   -1.196718   -1.625564
     12          6           0       -3.543122   -0.946456   -0.941475
     13          8           0       -2.997861   -0.950606   -2.073401
     14          8           0       -4.653915   -0.484705   -0.630096
     15          6           0        1.819679   -0.724426   -1.260995
     16          6           0        2.319395   -0.287021   -0.095486
     17          6           0        3.776453    0.065619   -0.107804
     18          6           0        4.225081    1.300217    0.374635
     19          6           0        4.714593   -0.825679   -0.636107
     20          6           0        5.570023    1.641374    0.308161
     21          1           0        3.512703    2.002115    0.795074
     22          6           0        6.062937   -0.486926   -0.696037
     23          1           0        4.381495   -1.793308   -0.995083
     24          6           0        6.495494    0.748514   -0.226969
     25          1           0        5.896945    2.608566    0.675210
     26          1           0        6.776621   -1.194550   -1.104669
     27          1           0        7.546465    1.013202   -0.271367
     28          6           0        0.096984    1.948315    0.214549
     29          6           0        0.122486    0.961784    1.201066
     30          6           0       -0.997466    0.771950    2.005300
     31          6           0       -2.130797    1.557662    1.820709
     32          6           0       -2.181777    2.527970    0.822530
     33          6           0       -1.046589    2.709512    0.026261
     34          1           0        0.962346    2.106510   -0.420073
     35          1           0       -0.999928   -0.004916    2.762706
     36          1           0       -2.998745    1.389692    2.450877
     37          1           0       -1.058558    3.461913   -0.756957
     38         16           0        1.566128   -0.030209    1.527260
     39          6           0       -3.420635    3.347155    0.582545
     40          1           0       -4.174007    3.160821    1.350830
     41          1           0       -3.191670    4.416851    0.577400
     42          1           0       -3.863211    3.104239   -0.388748
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390510   0.000000
     3  C    2.406670   1.389153   0.000000
     4  C    2.811870   2.429139   1.395402   0.000000
     5  C    2.396259   2.758053   2.379900   1.392707   0.000000
     6  C    1.390282   2.406032   2.775480   2.437009   1.388743
     7  H    1.084500   2.155035   3.393426   3.896307   3.379304
     8  H    2.149999   1.084673   2.147300   3.407032   3.842695
     9  H    3.394581   2.155573   1.084065   2.128569   3.356570
    10  H    2.149417   3.389305   3.858319   3.414573   2.152827
    11  I    4.358264   4.904588   4.398100   3.105172   2.148571
    12  C    4.343482   3.823778   2.532853   1.533449   2.573805
    13  O    5.008098   4.759667   3.597431   2.356288   2.846085
    14  O    5.027643   4.204234   2.818004   2.373610   3.638955
    15  C    5.202745   6.109654   5.958208   4.856682   3.643319
    16  C    5.101558   6.086875   6.134212   5.234295   4.023506
    17  C    6.397161   7.463595   7.600291   6.732155   5.506022
    18  C    7.272652   8.250127   8.366902   7.552386   6.445747
    19  C    7.027743   8.207396   8.418425   7.533953   6.214797
    20  C    8.542855   9.572338   9.736812   8.925024   7.788297
    21  H    7.119694   7.963719   8.016528   7.251693   6.284168
    22  C    8.335419   9.536044   9.782690   8.911876   7.600529
    23  H    6.655941   7.874727   8.104093   7.210971   5.847659
    24  C    9.021359  10.158415  10.382187   9.538097   8.299281
    25  H    9.291060  10.257515  10.404048   9.627597   8.566021
    26  H    8.943416  10.192504  10.477679   9.604377   8.257838
    27  H   10.061888  11.214509  11.460570  10.622781   9.381147
    28  C    5.531944   5.855024   5.420265   4.561408   4.108958
    29  C    4.353202   4.790283   4.625947   3.991609   3.410920
    30  C    3.811965   3.918823   3.760977   3.486013   3.313399
    31  C    4.659534   4.369103   3.858035   3.639733   3.941483
    32  C    5.772751   5.507114   4.767944   4.243810   4.553234
    33  C    6.126965   6.144685   5.465802   4.656589   4.608331
    34  H    6.190965   6.667399   6.265066   5.287111   4.649658
    35  H    3.091367   3.252295   3.455043   3.517785   3.311011
    36  H    4.719800   4.148103   3.647500   3.793890   4.369624
    37  H    7.120481   7.120815   6.341459   5.438071   5.420814
    38  S    4.220569   5.115663   5.348248   4.784099   3.768748
    39  C    6.885619   6.378033   5.458158   5.040113   5.646228
    40  H    6.849662   6.165805   5.280949   5.139480   5.916946
    41  H    7.829164   7.388927   6.522564   6.076632   6.582580
    42  H    7.102886   6.553120   5.463329   4.897570   5.598572
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144396   0.000000
     8  H    3.390263   2.486148   0.000000
     9  H    3.859452   4.297888   2.485585   0.000000
    10  H    1.082852   2.470636   4.287597   4.942261   0.000000
    11  I    3.035804   5.175980   5.988995   5.232758   3.066972
    12  C    3.856536   5.427568   4.679306   2.685370   4.724329
    13  O    4.216947   6.067397   5.702076   3.887856   4.879061
    14  O    4.804861   6.090744   4.850744   2.475411   5.757046
    15  C    3.866689   5.710178   7.139318   6.900358   3.328450
    16  C    3.938578   5.451503   7.030969   7.098271   3.322671
    17  C    5.302827   6.591588   8.359411   8.570717   4.550778
    18  C    6.286262   7.452864   9.092149   9.274998   5.637209
    19  C    5.906956   7.122889   9.103692   9.435704   5.000888
    20  C    7.573182   8.640473  10.391959  10.655522   6.848015
    21  H    6.214799   7.364576   8.774229   8.854110   5.725152
    22  C    7.262345   8.356612  10.402064  10.797440   6.335061
    23  H    5.501861   6.745225   8.785053   9.144260   4.539843
    24  C    8.004193   9.050179  10.995255  11.356476   7.152692
    25  H    8.381980   9.388552  11.041223  11.277671   7.719565
    26  H    7.872048   8.911760  11.052911  11.513398   6.889528
    27  H    9.065436  10.049173  12.034473  12.435617   8.194664
    28  C    4.674446   6.218118   6.726347   6.034651   4.802343
    29  C    3.641624   4.939230   5.615380   5.358980   3.775116
    30  C    3.513022   4.443711   4.605145   4.360840   3.976480
    31  C    4.466054   5.412209   4.958845   4.130180   5.107740
    32  C    5.340199   6.599240   6.179753   4.957923   5.909950
    33  C    5.407254   6.925131   6.953426   5.848438   5.756170
    34  H    5.179994   6.826513   7.586921   6.940997   5.111648
    35  H    3.124877   3.572863   3.816648   4.121540   3.619963
    36  H    4.822492   5.444772   4.534521   3.686345   5.596039
    37  H    6.323262   7.946948   7.948230   6.659618   6.635125
    38  S    3.432728   4.485115   5.919823   6.272011   3.065132
    39  C    6.558640   7.761290   6.942660   5.358583   7.233349
    40  H    6.741193   7.692650   6.576893   5.014529   7.513214
    41  H    7.460351   8.663310   7.941810   6.441716   8.056953
    42  H    6.681958   8.060727   7.180884   5.303628   7.386387
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387148   0.000000
    13  O    2.809497   1.256417   0.000000
    14  O    4.585054   1.242591   2.245597   0.000000
    15  C    2.139770   5.376897   4.890793   6.508681   0.000000
    16  C    3.113645   5.959836   5.711892   6.996566   1.341436
    17  C    4.471094   7.436093   7.126544   8.464441   2.404784
    18  C    5.489066   8.192964   7.951729   9.112190   3.544069
    19  C    5.061366   8.264242   7.846233   9.374713   2.963320
    20  C    6.744998   9.555515   9.262767  10.484725   4.703651
    21  H    5.489900   7.841832   7.702867   8.655000   3.811531
    22  C    6.405834   9.620175   9.176612  10.717056   4.287286
    23  H    4.697612   7.969917   7.505186   9.136974   2.788569
    24  C    7.144412  10.205746   9.819375  11.224646   5.010190
    25  H    7.574780  10.216002   9.966953  11.072163   5.610866
    26  H    7.031171  10.324014   9.825398  11.462384   4.981639
    27  H    8.201972  11.281322  10.875968  12.297223   6.065871
    28  C    3.658908   4.792333   4.818353   5.404078   3.505488
    29  C    3.574483   4.654948   4.910799   5.315967   3.433003
    30  C    4.199980   4.256378   4.858455   4.679115   4.565537
    31  C    4.801727   3.986844   4.712462   4.067411   5.505550
    32  C    4.863694   4.127542   4.599229   4.159063   5.561547
    33  C    4.318039   4.531588   4.648926   4.862780   4.654508
    34  H    3.714661   5.467331   5.269032   6.188773   3.075121
    35  H    4.611082   4.590783   5.317331   5.009284   4.965688
    36  H    5.562726   4.154754   5.093730   3.968041   6.439309
    37  H    4.809905   5.063676   4.996424   5.340270   5.105266
    38  S    3.813913   5.747920   5.885736   6.599219   2.884544
    39  C    5.972382   4.557711   5.069866   4.204121   6.887475
    40  H    6.584911   4.745777   5.478368   4.176631   7.605330
    41  H    6.716082   5.585298   5.989483   5.255613   7.411211
    42  H    5.761094   4.100743   4.475339   3.682931   6.907585
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499175   0.000000
    18  C    2.524278   1.399374   0.000000
    19  C    2.513841   1.397721   2.404300   0.000000
    20  C    3.801082   2.423412   1.389128   2.776644   0.000000
    21  H    2.730792   2.152851   1.084856   3.389578   2.144711
    22  C    3.796674   2.424733   2.778117   1.391538   2.404379
    23  H    2.707477   2.146846   3.386811   1.084492   3.861099
    24  C    4.304582   2.806017   2.412691   2.411864   1.392860
    25  H    4.666611   3.402378   2.144120   3.861548   1.084926
    26  H    4.659283   3.403347   3.862972   2.146526   3.390343
    27  H    5.389228   3.890714   3.395775   3.396177   2.153317
    28  C    3.167326   4.145714   4.181727   5.453528   5.482438
    29  C    2.840241   3.983432   4.198668   5.259056   5.561904
    30  C    4.066483   5.268246   5.496648   6.492847   6.838720
    31  C    5.184483   6.390693   6.523388   7.653471   7.848404
    32  C    5.387715   6.513770   6.538793   7.806056   7.819273
    33  C    4.508201   5.501807   5.467905   6.791725   6.708200
    34  H    2.770547   3.490265   3.453564   4.766945   4.688002
    35  H    4.389391   5.573026   5.891263   6.699353   7.204119
    36  H    6.130085   7.362291   7.516811   8.598426   8.836196
    37  H    5.089461   5.944203   5.819817   7.192171   6.956071
    38  S    1.807393   2.751028   3.188826   3.902021   4.506836
    39  C    6.827511   7.939971   7.917712   9.223860   9.155158
    40  H    7.492911   8.655502   8.657915   9.942199   9.916754
    41  H    7.276745   8.243632   8.047529   9.563771   9.194728
    42  H    7.057710   8.226580   8.322123   9.438441   9.571393
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862956   0.000000
    23  H    4.285405   2.150188   0.000000
    24  C    3.393101   1.390483   3.394090   0.000000
    25  H    2.463080   3.389682   4.946005   2.152204   0.000000
    26  H    4.947812   1.084922   2.471264   2.150554   4.290162
    27  H    4.287946   2.152112   4.291538   1.084698   2.482360
    28  C    3.465117   6.507853   5.815495   6.524982   5.855568
    29  C    3.569409   6.402087   5.527455   6.534524   6.027668
    30  C    4.829035   7.663634   6.672036   7.818442   7.257768
    31  C    5.753134   8.812016   7.846504   8.902842   8.176870
    32  C    5.718774   8.909038   8.065587   8.919807   8.080467
    33  C    4.677459   7.828428   7.126193   7.796965   6.974524
    34  H    2.826976   5.728708   5.218217   5.700629   5.079563
    35  H    5.316351   7.879042   6.802870   8.104762   7.665167
    36  H    6.746532   9.774398   8.744946   9.885472   9.152702
    37  H    5.043435   8.143263   7.567577   8.044074   7.152505
    38  S    2.907850   5.037156   4.170974   5.289838   5.142480
    39  C    7.065796  10.308884   9.475574  10.282892   9.347267
    40  H    7.793393  11.058515  10.160872  11.052010  10.108685
    41  H    7.129302  10.550660   9.919254  10.389651   9.267274
    42  H    7.551173  10.560271   9.608787  10.624424   9.830480
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482181   0.000000
    28  C    7.499031   7.523650   0.000000
    29  C    7.365032   7.568762   1.395389   0.000000
    30  C    8.600898   8.845347   2.405919   1.391805   0.000000
    31  C    9.771110   9.915776   2.774053   2.411703   1.391350
    32  C    9.890608   9.906050   2.428661   2.811736   2.425931
    33  C    8.816082   8.763939   1.386591   2.408621   2.770046
    34  H    6.720971   6.675931   1.084722   2.154960   3.391806
    35  H    8.766215   9.125952   3.392851   2.152451   1.084985
    36  H   10.718115  10.897422   3.859633   3.389280   2.141323
    37  H    9.121051   8.959822   2.137775   3.388121   3.856125
    38  S    5.952477   6.331524   2.792159   1.781728   2.728368
    39  C   11.289721  11.245167   3.803396   4.315817   3.811517
    40  H   12.038064  12.025525   4.582867   4.828877   4.028083
    41  H   11.562179  11.296582   4.128024   4.828051   4.487620
    42  H   11.497745  11.600298   4.169326   4.796187   4.402673
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393003   0.000000
    33  C    2.392134   1.398447   0.000000
    34  H    3.858740   3.406934   2.144445   0.000000
    35  H    2.146596   3.402435   3.854663   4.294034   0.000000
    36  H    1.085661   2.148168   3.381065   4.944333   2.457121
    37  H    3.379383   2.151430   1.086131   2.456555   4.940685
    38  S    4.034191   4.592136   4.072512   2.953341   2.848089
    39  C    2.529628   1.504469   2.520345   4.664223   4.674324
    40  H    2.639245   2.156057   3.426208   5.534419   4.700007
    41  H    3.293362   2.155886   2.796450   4.856797   5.397344
    42  H    3.205442   2.150930   2.874266   4.927723   5.272277
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283529   0.000000
    38  S    4.869009   4.929659   0.000000
    39  C    2.738670   2.717875   6.096465   0.000000
    40  H    2.393374   3.773518   6.569851   1.092039   0.000000
    41  H    3.565224   2.691204   6.581430   1.093939   1.772228
    42  H    3.427891   2.851243   6.555423   1.094666   1.768029
                   41         42
    41  H    0.000000
    42  H    1.762771   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.799281   -1.664767    2.891748
      2          6           0       -3.121600   -1.240211    2.822866
      3          6           0       -3.675692   -0.893304    1.597148
      4          6           0       -2.931791   -0.953952    0.418132
      5          6           0       -1.600221   -1.347849    0.524894
      6          6           0       -1.029632   -1.719491    1.735232
      7          1           0       -1.360647   -1.951761    3.841155
      8          1           0       -3.724217   -1.189799    3.723326
      9          1           0       -4.707916   -0.569692    1.526524
     10          1           0        0.003021   -2.041859    1.782920
     11         53           0       -0.317023   -1.394306   -1.197779
     12          6           0       -3.607322   -0.638903   -0.921968
     13          8           0       -3.011137   -1.087068   -1.933054
     14          8           0       -4.674995   -0.004390   -0.883250
     15          6           0        1.756866   -1.000786   -0.847437
     16          6           0        2.243785   -0.225856    0.133299
     17          6           0        3.729467   -0.025466    0.122398
     18          6           0        4.285985    1.256944    0.185346
     19          6           0        4.589465   -1.122000    0.014511
     20          6           0        5.661746    1.437137    0.118369
     21          1           0        3.634739    2.119763    0.276636
     22          6           0        5.968023   -0.942037   -0.045234
     23          1           0        4.170740   -2.121949   -0.015378
     24          6           0        6.509329    0.337826    0.003576
     25          1           0        6.073897    2.440044    0.155438
     26          1           0        6.619363   -1.806155   -0.123401
     27          1           0        7.583807    0.479515   -0.041051
     28          6           0        0.265988    2.156352   -0.534054
     29          6           0        0.135515    1.581194    0.730572
     30          6           0       -1.036398    1.782248    1.453981
     31          6           0       -2.066885    2.546378    0.915412
     32          6           0       -1.962907    3.104482   -0.356660
     33          6           0       -0.777162    2.897199   -1.068485
     34          1           0        1.173400    2.007094   -1.109334
     35          1           0       -1.160575    1.324410    2.429766
     36          1           0       -2.977713    2.685178    1.489682
     37          1           0       -0.668721    3.324385   -2.061175
     38         16           0        1.444672    0.648102    1.498687
     39          6           0       -3.091809    3.889333   -0.967411
     40          1           0       -3.897631    4.049805   -0.248071
     41          1           0       -2.747553    4.865317   -1.321874
     42          1           0       -3.510270    3.359128   -1.828844
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2615536           0.1130296           0.1021665
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.1369997614 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.1000633406 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.0946902915 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.59D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999998   -0.002123    0.000113    0.000439 Ang=  -0.25 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38191872.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.20D-14 for    567.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.38D-15 for   2233    708.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.20D-14 for    567.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.36D-15 for   2435    118.
 Error on total polarization charges =  0.06470
 SCF Done:  E(RwB97XD) =  -8316.25176402     A.U. after   14 cycles
            NFock= 14  Conv=0.26D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000020207   -0.000013027    0.000002449
      2        6           0.000018940   -0.000007928   -0.000010420
      3        6           0.000018157    0.000005175   -0.000012050
      4        6          -0.000047647   -0.000064887   -0.000014688
      5        6           0.000008292    0.000081067   -0.000017133
      6        6           0.000049439    0.000073615   -0.000003728
      7        1          -0.000003802    0.000002315   -0.000000979
      8        1          -0.000000044    0.000000075   -0.000004293
      9        1          -0.000000457   -0.000005695   -0.000016257
     10        1           0.000042052    0.000009081   -0.000021261
     11       53          -0.000046974   -0.000008907    0.000004489
     12        6           0.000018421    0.000075544    0.000064517
     13        8          -0.000008716   -0.000002698    0.000008497
     14        8          -0.000017839    0.000060163   -0.000055420
     15        6          -0.000023900   -0.000031357   -0.000065579
     16        6           0.000052196   -0.000045570    0.000031115
     17        6          -0.000003875    0.000007028   -0.000024041
     18        6           0.000022100   -0.000015474    0.000020050
     19        6           0.000001198   -0.000000209    0.000008345
     20        6          -0.000008579    0.000002519    0.000017969
     21        1           0.000001126    0.000009003   -0.000002293
     22        6           0.000016938    0.000011632    0.000003574
     23        1          -0.000010409    0.000005352    0.000004930
     24        6           0.000004062   -0.000017668   -0.000004782
     25        1           0.000004135   -0.000004531    0.000002979
     26        1           0.000002809   -0.000005910    0.000003603
     27        1           0.000002634   -0.000004655    0.000001277
     28        6           0.000036430   -0.000138164    0.000054721
     29        6           0.000092235    0.000099967   -0.000081903
     30        6          -0.000111431    0.000125631    0.000055644
     31        6           0.000019553   -0.000063770    0.000065286
     32        6           0.000135639    0.000065199   -0.000309091
     33        6          -0.000109115    0.000060602    0.000055634
     34        1          -0.000001482   -0.000022367   -0.000015955
     35        1          -0.000008794    0.000001127    0.000017054
     36        1          -0.000025059   -0.000010292   -0.000003779
     37        1           0.000006727   -0.000034904    0.000003331
     38       16          -0.000022559   -0.000091612    0.000049160
     39        6          -0.000105922   -0.000166820    0.000070445
     40        1          -0.000022923    0.000056431    0.000042085
     41        1           0.000020664    0.000008596    0.000041583
     42        1           0.000025987   -0.000003676    0.000034913
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000309091 RMS     0.000053010

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000539844 RMS     0.000104420
 Search for a local minimum.
 Step number  43 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41   42
                                                     43
 DE= -3.22D-07 DEPred=-2.98D-06 R= 1.08D-01
 Trust test= 1.08D-01 RLast= 9.64D-03 DXMaxT set to 8.41D-02
 ITU=  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1
 ITU=  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1
 ITU=  0  1  0
     Eigenvalues ---    0.00004   0.00299   0.00634   0.00694   0.01186
     Eigenvalues ---    0.01620   0.01651   0.01744   0.01760   0.01783
     Eigenvalues ---    0.01806   0.01848   0.02026   0.02080   0.02102
     Eigenvalues ---    0.02168   0.02257   0.02322   0.02426   0.02460
     Eigenvalues ---    0.02516   0.02542   0.02617   0.02655   0.02730
     Eigenvalues ---    0.02787   0.02823   0.02885   0.02915   0.02944
     Eigenvalues ---    0.02957   0.03322   0.04039   0.05622   0.05872
     Eigenvalues ---    0.06932   0.08620   0.10535   0.10696   0.11162
     Eigenvalues ---    0.11170   0.11199   0.11372   0.11582   0.11779
     Eigenvalues ---    0.12040   0.12157   0.12231   0.12247   0.12469
     Eigenvalues ---    0.12525   0.12621   0.12984   0.13369   0.14276
     Eigenvalues ---    0.14694   0.16572   0.16955   0.17699   0.18279
     Eigenvalues ---    0.18745   0.19145   0.19231   0.19244   0.19305
     Eigenvalues ---    0.19476   0.19529   0.19820   0.20259   0.20786
     Eigenvalues ---    0.22063   0.22904   0.24469   0.25175   0.27040
     Eigenvalues ---    0.28044   0.28588   0.29138   0.30560   0.32324
     Eigenvalues ---    0.32605   0.33198   0.33906   0.34269   0.34696
     Eigenvalues ---    0.35869   0.36028   0.36095   0.36112   0.36154
     Eigenvalues ---    0.36184   0.36247   0.36269   0.36310   0.36332
     Eigenvalues ---    0.36431   0.36486   0.37493   0.39006   0.39992
     Eigenvalues ---    0.42272   0.42523   0.42617   0.42831   0.42977
     Eigenvalues ---    0.47403   0.47520   0.47733   0.47790   0.48027
     Eigenvalues ---    0.48283   0.51534   0.51685   0.51786   0.54950
     Eigenvalues ---    0.58526   0.69689   0.77750   0.92375   3.44652
 Eigenvalue     1 is   4.15D-05 Eigenvector:
                          D92       D91       D90       D95       D94
   1                   -0.41083  -0.40598  -0.39621  -0.39499  -0.39014
                          D93       D24       D23       D22       D21
   1                   -0.38037   0.09217   0.09172   0.07606   0.07561
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    43   42   41   40   39   38   37   36   35   34
 RFO step:  Lambda=-2.54974628D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 RFO-DIIS uses    5 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:   -0.12582   -0.47504    1.13580    0.52319   -0.05813
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.03803310 RMS(Int)=  0.00025592
 Iteration  2 RMS(Cart)=  0.00059479 RMS(Int)=  0.00000059
 Iteration  3 RMS(Cart)=  0.00000019 RMS(Int)=  0.00000058
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62768   0.00001   0.00013  -0.00000   0.00013   2.62781
    R2        2.62725   0.00001  -0.00018   0.00004  -0.00014   2.62712
    R3        2.04941   0.00000  -0.00002   0.00000  -0.00002   2.04939
    R4        2.62512   0.00003  -0.00001   0.00004   0.00003   2.62515
    R5        2.04974  -0.00000  -0.00001   0.00001  -0.00001   2.04973
    R6        2.63693  -0.00003  -0.00009  -0.00003  -0.00012   2.63681
    R7        2.04859  -0.00000  -0.00001  -0.00000  -0.00001   2.04857
    R8        2.63184   0.00001  -0.00045  -0.00000  -0.00045   2.63138
    R9        2.89780   0.00004  -0.00062   0.00003  -0.00059   2.89721
   R10        2.62434  -0.00002   0.00013  -0.00012   0.00001   2.62436
   R11        4.06021  -0.00013  -0.00122  -0.00043  -0.00165   4.05856
   R12        2.04629   0.00004   0.00002   0.00005   0.00007   2.04637
   R13        4.04358  -0.00007  -0.00312  -0.00028  -0.00340   4.04017
   R14        2.37428  -0.00001   0.00008   0.00002   0.00010   2.37439
   R15        2.34816   0.00002  -0.00047   0.00006  -0.00041   2.34775
   R16        2.53495   0.00003   0.00013   0.00006   0.00020   2.53514
   R17        2.83303   0.00003   0.00038   0.00001   0.00039   2.83342
   R18        3.41548   0.00006  -0.00075   0.00020  -0.00054   3.41493
   R19        2.64443   0.00002  -0.00008   0.00001  -0.00007   2.64437
   R20        2.64131  -0.00001   0.00014   0.00001   0.00015   2.64146
   R21        2.62507  -0.00000   0.00010   0.00000   0.00010   2.62517
   R22        2.05008   0.00001  -0.00004   0.00000  -0.00004   2.05004
   R23        2.62963   0.00002  -0.00011   0.00001  -0.00010   2.62952
   R24        2.04939  -0.00001  -0.00002  -0.00000  -0.00002   2.04937
   R25        2.63212   0.00001  -0.00004   0.00002  -0.00002   2.63210
   R26        2.05021   0.00000  -0.00002   0.00000  -0.00001   2.05020
   R27        2.62763  -0.00001  -0.00004  -0.00001  -0.00005   2.62759
   R28        2.05020   0.00000   0.00001   0.00001   0.00001   2.05022
   R29        2.04978   0.00000   0.00000   0.00000   0.00001   2.04979
   R30        2.63690  -0.00007  -0.00064  -0.00014  -0.00079   2.63612
   R31        2.62028   0.00016   0.00090   0.00014   0.00105   2.62132
   R32        2.04983   0.00001  -0.00003   0.00000  -0.00003   2.04980
   R33        2.63013   0.00008   0.00090   0.00019   0.00109   2.63122
   R34        3.36698   0.00004  -0.00059   0.00006  -0.00054   3.36644
   R35        2.62927  -0.00015  -0.00048  -0.00014  -0.00062   2.62865
   R36        2.05032   0.00001  -0.00003   0.00001  -0.00002   2.05030
   R37        2.63239  -0.00002   0.00075   0.00011   0.00086   2.63326
   R38        2.05160   0.00002   0.00006   0.00002   0.00008   2.05168
   R39        2.64268  -0.00002  -0.00050  -0.00019  -0.00069   2.64199
   R40        2.84303  -0.00002   0.00011  -0.00004   0.00007   2.84310
   R41        2.05249  -0.00003  -0.00002  -0.00002  -0.00004   2.05245
   R42        2.06365   0.00004   0.00009  -0.00002   0.00007   2.06373
   R43        2.06724   0.00001   0.00018   0.00012   0.00030   2.06755
   R44        2.06862  -0.00004  -0.00030  -0.00009  -0.00039   2.06823
    A1        2.09123  -0.00001  -0.00002  -0.00002  -0.00005   2.09118
    A2        2.10457   0.00000   0.00003  -0.00003   0.00000   2.10457
    A3        2.08738   0.00001  -0.00001   0.00006   0.00005   2.08743
    A4        2.09355   0.00002   0.00026   0.00005   0.00031   2.09386
    A5        2.09601  -0.00001  -0.00011  -0.00005  -0.00016   2.09585
    A6        2.09357  -0.00001  -0.00015  -0.00000  -0.00015   2.09342
    A7        2.12002  -0.00001  -0.00036  -0.00003  -0.00039   2.11963
    A8        2.10811   0.00001   0.00003  -0.00004  -0.00000   2.10810
    A9        2.05505  -0.00001   0.00032   0.00007   0.00039   2.05544
   A10        2.04567  -0.00004   0.00011  -0.00008   0.00003   2.04570
   A11        2.08819   0.00009   0.00052   0.00022   0.00074   2.08893
   A12        2.14873  -0.00005  -0.00068  -0.00015  -0.00083   2.14790
   A13        2.13569   0.00008   0.00031   0.00016   0.00047   2.13616
   A14        2.11258   0.00002  -0.00005   0.00011   0.00006   2.11264
   A15        2.03488  -0.00010  -0.00024  -0.00027  -0.00051   2.03437
   A16        2.07945  -0.00004  -0.00033  -0.00009  -0.00042   2.07903
   A17        2.09788   0.00004   0.00038   0.00014   0.00052   2.09839
   A18        2.10583  -0.00000  -0.00004  -0.00005  -0.00009   2.10574
   A19        2.03040  -0.00035  -0.00328   0.00024  -0.00304   2.02736
   A20        2.00529  -0.00006   0.00029  -0.00015   0.00014   2.00542
   A21        2.04451   0.00011  -0.00009   0.00007  -0.00002   2.04449
   A22        2.23310  -0.00005  -0.00021   0.00008  -0.00013   2.23297
   A23        2.18677  -0.00051   0.00153  -0.00000   0.00152   2.18829
   A24        2.01708   0.00016   0.00050  -0.00008   0.00043   2.01751
   A25        2.30657  -0.00017   0.00306  -0.00001   0.00305   2.30963
   A26        1.95953   0.00001  -0.00358   0.00008  -0.00350   1.95603
   A27        2.11330   0.00000   0.00134   0.00008   0.00142   2.11471
   A28        2.10069   0.00001  -0.00115  -0.00004  -0.00119   2.09951
   A29        2.06886  -0.00002  -0.00011  -0.00005  -0.00016   2.06870
   A30        2.10664   0.00001  -0.00004   0.00002  -0.00002   2.10663
   A31        2.08737   0.00000   0.00014  -0.00002   0.00012   2.08749
   A32        2.08911  -0.00001  -0.00010  -0.00001  -0.00010   2.08901
   A33        2.10761   0.00001   0.00015   0.00004   0.00019   2.10780
   A34        2.08050  -0.00002  -0.00016  -0.00004  -0.00020   2.08031
   A35        2.09504   0.00001  -0.00000   0.00000   0.00000   2.09505
   A36        2.09932  -0.00000   0.00008   0.00001   0.00009   2.09941
   A37        2.08805   0.00000  -0.00003   0.00001  -0.00002   2.08803
   A38        2.09581  -0.00000  -0.00005  -0.00001  -0.00006   2.09575
   A39        2.09809   0.00000  -0.00007  -0.00001  -0.00008   2.09801
   A40        2.08845   0.00000  -0.00007   0.00000  -0.00007   2.08838
   A41        2.09662  -0.00000   0.00014   0.00000   0.00014   2.09677
   A42        2.08571  -0.00000  -0.00001  -0.00001  -0.00002   2.08569
   A43        2.09796   0.00000   0.00004   0.00001   0.00005   2.09801
   A44        2.09950   0.00000  -0.00003   0.00000  -0.00003   2.09947
   A45        2.09346  -0.00003   0.00008   0.00004   0.00013   2.09359
   A46        2.09688   0.00001   0.00007  -0.00005   0.00002   2.09690
   A47        2.09260   0.00002  -0.00011  -0.00001  -0.00012   2.09248
   A48        2.08317  -0.00003  -0.00047  -0.00008  -0.00055   2.08262
   A49        2.13870   0.00025   0.00384   0.00012   0.00395   2.14265
   A50        2.06038  -0.00022  -0.00358  -0.00003  -0.00362   2.05677
   A51        2.09644   0.00006   0.00029   0.00006   0.00035   2.09679
   A52        2.09770  -0.00002   0.00010   0.00003   0.00013   2.09784
   A53        2.08876  -0.00005  -0.00036  -0.00009  -0.00045   2.08831
   A54        2.11558  -0.00000   0.00032  -0.00005   0.00027   2.11585
   A55        2.07925   0.00001  -0.00012   0.00007  -0.00006   2.07920
   A56        2.08799  -0.00001  -0.00014  -0.00002  -0.00016   2.08783
   A57        2.05864   0.00001  -0.00069   0.00004  -0.00065   2.05799
   A58        2.12200  -0.00029  -0.00055  -0.00024  -0.00079   2.12121
   A59        2.10241   0.00027   0.00129   0.00022   0.00150   2.10391
   A60        2.11870  -0.00001   0.00054  -0.00002   0.00052   2.11922
   A61        2.07979  -0.00001  -0.00063  -0.00001  -0.00064   2.07915
   A62        2.08470   0.00002   0.00010   0.00002   0.00012   2.08482
   A63        1.82598   0.00009   0.00777  -0.00022   0.00755   1.83353
   A64        1.94223   0.00005  -0.00042   0.00042   0.00000   1.94223
   A65        1.93996  -0.00005  -0.00041  -0.00070  -0.00111   1.93885
   A66        1.93225  -0.00001   0.00074   0.00037   0.00111   1.93336
   A67        1.89078  -0.00003  -0.00105  -0.00032  -0.00137   1.88941
   A68        1.88332   0.00001   0.00056   0.00060   0.00116   1.88448
   A69        1.87281   0.00003   0.00061  -0.00038   0.00022   1.87303
    D1        0.01836  -0.00001   0.00029   0.00023   0.00052   0.01888
    D2       -3.13481   0.00000  -0.00002   0.00007   0.00006  -3.13475
    D3       -3.12607  -0.00002   0.00048   0.00013   0.00060  -3.12547
    D4        0.00395  -0.00000   0.00017  -0.00003   0.00015   0.00410
    D5       -0.00107  -0.00001   0.00008   0.00007   0.00015  -0.00092
    D6        3.13332  -0.00000   0.00151  -0.00043   0.00108   3.13440
    D7       -3.13985  -0.00001  -0.00011   0.00017   0.00006  -3.13979
    D8       -0.00546   0.00000   0.00133  -0.00033   0.00099  -0.00447
    D9       -0.00496   0.00001   0.00010  -0.00021  -0.00011  -0.00507
   D10        3.13125   0.00002  -0.00083  -0.00025  -0.00108   3.13017
   D11       -3.13499  -0.00000   0.00041  -0.00006   0.00035  -3.13465
   D12        0.00122   0.00000  -0.00053  -0.00009  -0.00062   0.00059
   D13       -0.02495   0.00001  -0.00084  -0.00010  -0.00093  -0.02588
   D14        3.08064   0.00005  -0.00247  -0.00031  -0.00278   3.07786
   D15        3.12187   0.00001   0.00007  -0.00006   0.00001   3.12188
   D16       -0.05573   0.00004  -0.00156  -0.00027  -0.00184  -0.05757
   D17        0.04311  -0.00004   0.00124   0.00041   0.00165   0.04477
   D18       -3.09067   0.00000  -0.00251   0.00053  -0.00198  -3.09265
   D19       -3.06112  -0.00008   0.00291   0.00062   0.00353  -3.05758
   D20        0.08829  -0.00004  -0.00084   0.00074  -0.00011   0.08818
   D21       -2.79029  -0.00001   0.00483  -0.00001   0.00483  -2.78546
   D22        0.32778   0.00001   0.00435  -0.00020   0.00415   0.33193
   D23        0.31307   0.00003   0.00312  -0.00023   0.00289   0.31596
   D24       -2.85204   0.00005   0.00263  -0.00042   0.00221  -2.84984
   D25       -0.03069   0.00004  -0.00087  -0.00041  -0.00128  -0.03196
   D26        3.11814   0.00003  -0.00231   0.00010  -0.00221   3.11593
   D27        3.10342   0.00000   0.00273  -0.00052   0.00221   3.10563
   D28       -0.03093  -0.00001   0.00128  -0.00001   0.00127  -0.02966
   D29        2.60119  -0.00008  -0.00183  -0.00058  -0.00241   2.59878
   D30       -0.53303  -0.00004  -0.00537  -0.00047  -0.00585  -0.53887
   D31       -0.51068   0.00044   0.01031  -0.00044   0.00986  -0.50082
   D32       -3.07248   0.00048  -0.00950   0.00076  -0.00874  -3.08122
   D33        0.06784   0.00046  -0.00093   0.00040  -0.00053   0.06730
   D34        2.24754  -0.00000   0.00657  -0.00054   0.00603   2.25357
   D35       -0.86569  -0.00002   0.00290  -0.00033   0.00257  -0.86312
   D36       -0.89303   0.00001  -0.00028  -0.00024  -0.00052  -0.89355
   D37        2.27693  -0.00001  -0.00395  -0.00004  -0.00398   2.27295
   D38       -0.89484   0.00054   0.01204  -0.00073   0.01131  -0.88353
   D39        2.24551   0.00052   0.02038  -0.00109   0.01930   2.26481
   D40       -3.09428  -0.00002  -0.00381   0.00028  -0.00353  -3.09781
   D41        0.03571  -0.00002  -0.00319   0.00016  -0.00303   0.03268
   D42        0.01946   0.00000  -0.00022   0.00008  -0.00015   0.01931
   D43       -3.13374   0.00000   0.00040  -0.00005   0.00035  -3.13339
   D44        3.10065   0.00002   0.00341  -0.00023   0.00317   3.10382
   D45       -0.04851   0.00001   0.00285  -0.00028   0.00257  -0.04594
   D46       -0.01330  -0.00000  -0.00019  -0.00003  -0.00022  -0.01352
   D47        3.12073  -0.00001  -0.00075  -0.00008  -0.00083   3.11990
   D48       -0.01372  -0.00000   0.00018  -0.00006   0.00013  -0.01359
   D49        3.12733  -0.00000   0.00046  -0.00010   0.00036   3.12769
   D50        3.13949   0.00000  -0.00044   0.00007  -0.00038   3.13912
   D51       -0.00264  -0.00000  -0.00016   0.00002  -0.00014  -0.00279
   D52        0.00135   0.00000   0.00065  -0.00003   0.00062   0.00197
   D53        3.13577  -0.00000  -0.00013   0.00000  -0.00013   3.13564
   D54       -3.13261   0.00001   0.00121   0.00001   0.00123  -3.13138
   D55        0.00181   0.00000   0.00044   0.00005   0.00048   0.00229
   D56        0.00141  -0.00000   0.00027  -0.00001   0.00026   0.00167
   D57       -3.13349   0.00000   0.00031  -0.00002   0.00029  -3.13319
   D58       -3.13963  -0.00000  -0.00001   0.00004   0.00003  -3.13961
   D59        0.00865   0.00000   0.00003   0.00003   0.00006   0.00871
   D60        0.00473   0.00000  -0.00068   0.00005  -0.00063   0.00410
   D61        3.13962  -0.00000  -0.00073   0.00006  -0.00066   3.13896
   D62       -3.12966   0.00001   0.00010   0.00002   0.00012  -3.12954
   D63        0.00524   0.00000   0.00006   0.00003   0.00008   0.00532
   D64       -0.02236  -0.00002   0.00262  -0.00030   0.00233  -0.02003
   D65       -3.11648  -0.00013   0.00793  -0.00038   0.00755  -3.10893
   D66       -3.14052   0.00004   0.00062   0.00007   0.00070  -3.13982
   D67        0.04854  -0.00007   0.00593  -0.00001   0.00592   0.05446
   D68        0.01866   0.00000  -0.00011   0.00018   0.00007   0.01873
   D69       -3.12276   0.00003  -0.00114   0.00030  -0.00084  -3.12360
   D70        3.13688  -0.00006   0.00189  -0.00020   0.00170   3.13858
   D71       -0.00453  -0.00002   0.00085  -0.00007   0.00079  -0.00375
   D72        0.00372   0.00002  -0.00223   0.00036  -0.00187   0.00184
   D73        3.11939  -0.00002  -0.00083   0.00041  -0.00041   3.11898
   D74        3.09996   0.00013  -0.00708   0.00044  -0.00664   3.09333
   D75       -0.06755   0.00010  -0.00567   0.00050  -0.00517  -0.07273
   D76       -0.62306   0.00027   0.02135   0.00082   0.02217  -0.60089
   D77        2.56542   0.00016   0.02650   0.00073   0.02724   2.59266
   D78        0.01932   0.00001  -0.00069  -0.00029  -0.00099   0.01833
   D79        3.13167  -0.00002   0.00150  -0.00013   0.00137   3.13304
   D80       -3.09649   0.00004  -0.00209  -0.00036  -0.00245  -3.09894
   D81        0.01587   0.00001   0.00010  -0.00019  -0.00009   0.01578
   D82       -0.02291  -0.00002   0.00315   0.00016   0.00331  -0.01960
   D83        3.10157  -0.00001   0.00637   0.00169   0.00806   3.10963
   D84       -3.13512   0.00001   0.00094  -0.00001   0.00094  -3.13418
   D85       -0.01064   0.00002   0.00417   0.00152   0.00569  -0.00496
   D86        0.00391   0.00002  -0.00275  -0.00010  -0.00285   0.00106
   D87       -3.13786  -0.00001  -0.00170  -0.00023  -0.00194  -3.13980
   D88       -3.12077   0.00001  -0.00592  -0.00161  -0.00753  -3.12830
   D89        0.02065  -0.00002  -0.00488  -0.00173  -0.00662   0.01403
   D90        0.12290   0.00003  -0.04169  -0.00010  -0.04179   0.08111
   D91        2.23197  -0.00001  -0.04359  -0.00070  -0.04429   2.18768
   D92       -1.97151  -0.00001  -0.04262  -0.00139  -0.04400  -2.01551
   D93       -3.03623   0.00004  -0.03840   0.00146  -0.03694  -3.07318
   D94       -0.92716   0.00000  -0.04030   0.00086  -0.03944  -0.96660
   D95        1.15254   0.00000  -0.03933   0.00017  -0.03915   1.11339
         Item               Value     Threshold  Converged?
 Maximum Force            0.000540     0.000450     NO 
 RMS     Force            0.000104     0.000300     YES
 Maximum Displacement     0.138446     0.001800     NO 
 RMS     Displacement     0.037876     0.001200     NO 
 Predicted change in Energy=-1.097395D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.337148   -2.980028    2.171778
      2          6           0       -2.692079   -2.701263    2.313768
      3          6           0       -3.370736   -2.025664    1.307400
      4          6           0       -2.721444   -1.608019    0.145092
      5          6           0       -1.356933   -1.868612    0.049342
      6          6           0       -0.661029   -2.561116    1.031576
      7          1           0       -0.800956   -3.519934    2.944515
      8          1           0       -3.222420   -3.020501    3.204460
      9          1           0       -4.429271   -1.810760    1.399609
     10          1           0        0.395583   -2.768764    0.917104
     11         53           0       -0.218037   -1.201124   -1.644761
     12          6           0       -3.526214   -0.940301   -0.976073
     13          8           0       -2.977976   -0.962696   -2.106408
     14          8           0       -4.636671   -0.471630   -0.674862
     15          6           0        1.832171   -0.722389   -1.272780
     16          6           0        2.327116   -0.278580   -0.107537
     17          6           0        3.786299    0.066227   -0.112928
     18          6           0        4.240934    1.298727    0.369151
     19          6           0        4.721601   -0.833946   -0.631339
     20          6           0        5.589066    1.629035    0.312047
     21          1           0        3.531079    2.007430    0.782328
     22          6           0        6.072909   -0.505921   -0.682275
     23          1           0        4.383707   -1.800320   -0.989171
     24          6           0        6.511591    0.727346   -0.213247
     25          1           0        5.920826    2.594628    0.678941
     26          1           0        6.784026   -1.220508   -1.083206
     27          1           0        7.564971    0.983497   -0.250048
     28          6           0        0.057397    1.921942    0.183891
     29          6           0        0.115253    0.958971    1.191506
     30          6           0       -0.983052    0.781071    2.028648
     31          6           0       -2.125038    1.556487    1.856780
     32          6           0       -2.207417    2.505838    0.840083
     33          6           0       -1.095380    2.673514    0.009489
     34          1           0        0.904700    2.070545   -0.476852
     35          1           0       -0.961350    0.021876    2.803449
     36          1           0       -2.974899    1.398543    2.513698
     37          1           0       -1.131821    3.407825   -0.789945
     38         16           0        1.572719   -0.013625    1.513053
     39          6           0       -3.453947    3.319689    0.622497
     40          1           0       -4.199056    3.117698    1.394926
     41          1           0       -3.231468    4.390882    0.632666
     42          1           0       -3.903249    3.089486   -0.348575
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390579   0.000000
     3  C    2.406957   1.389168   0.000000
     4  C    2.811786   2.428827   1.395338   0.000000
     5  C    2.395907   2.757453   2.379659   1.392468   0.000000
     6  C    1.390210   2.405997   2.775842   2.437121   1.388750
     7  H    1.084492   2.155089   3.393635   3.896211   3.379054
     8  H    2.149959   1.084669   2.147216   3.406731   3.842091
     9  H    3.394798   2.155578   1.084058   2.128753   3.356461
    10  H    2.149697   3.389526   3.858716   3.414555   2.152811
    11  I    4.356935   4.903189   4.397117   3.104221   2.147699
    12  C    4.342979   3.823588   2.533068   1.533139   2.572746
    13  O    5.006478   4.758394   3.596977   2.356163   2.845299
    14  O    5.028148   4.205308   2.819038   2.373142   3.637680
    15  C    5.196777   6.103123   5.951982   4.850784   3.637611
    16  C    5.091162   6.076548   6.125346   5.226776   4.015598
    17  C    6.383516   7.450990   7.590553   6.724611   5.497524
    18  C    7.257562   8.236997   8.358792   7.548117   6.439753
    19  C    7.012245   8.192874   8.406237   7.523361   6.203422
    20  C    8.524934   9.556973   9.727569   8.920256   7.781353
    21  H    7.106683   7.952660   8.011030   7.250626   6.281213
    22  C    8.317198   9.519497   9.769896   8.901674   7.589120
    23  H    6.641648   7.860525   8.090513   7.197687   5.834220
    24  C    9.001982  10.141435  10.370719   9.530544   8.289850
    25  H    9.272732  10.242132  10.395922   9.624764   8.560531
    26  H    8.924366  10.174903  10.463387   9.592332   8.244872
    27  H   10.041041  11.196325  11.448598  10.615198   9.371475
    28  C    5.470445   5.785328   5.347706   4.492670   4.048053
    29  C    4.311163   4.747410   4.590599   3.966267   3.386311
    30  C    3.780442   3.889565   3.754863   3.503933   3.328403
    31  C    4.615188   4.319584   3.832152   3.646872   3.948180
    32  C    5.711875   5.433282   4.701724   4.203696   4.525971
    33  C    6.057763   6.061962   5.379972   4.581921   4.549825
    34  H    6.127758   6.595039   6.183999   5.202650   4.572617
    35  H    3.090577   3.263541   3.497960   3.580692   3.363858
    36  H    4.687326   4.114410   3.651991   3.835877   4.400587
    37  H    7.044050   7.027688   6.239744   5.344145   5.347511
    38  S    4.207231   5.104218   5.341193   4.780506   3.763813
    39  C    6.824042   6.300214   5.389695   5.004676   5.625339
    40  H    6.780582   6.080753   5.210369   5.106645   5.895045
    41  H    7.764511   7.308595   6.453427   6.040254   6.560139
    42  H    7.055215   6.487509   5.402831   4.868976   5.587916
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144353   0.000000
     8  H    3.390160   2.486060   0.000000
     9  H    3.859809   4.297985   2.485448   0.000000
    10  H    1.082890   2.471105   4.287810   4.942651   0.000000
    11  I    3.034568   5.174760   5.987604   5.232049   3.065482
    12  C    3.855773   5.427021   4.679357   2.686461   4.723123
    13  O    4.215464   6.065534   5.700845   3.888138   4.876926
    14  O    4.804541   6.091368   4.852421   2.477844   5.756280
    15  C    3.860961   5.704840   7.132734   6.894335   3.323706
    16  C    3.928939   5.441161   7.020314   7.089980   3.313868
    17  C    5.290705   6.576582   8.345964   8.561918   4.538182
    18  C    6.274268   7.434558   9.077244   9.268398   5.624185
    19  C    5.892463   7.106329   9.088557   9.424297   4.985542
    20  C    7.559020   8.618246  10.374321  10.648101   6.832203
    21  H    6.205442   7.348016   8.761082   8.850242   5.715027
    22  C    7.246174   8.335941  10.384266  10.785760   6.317476
    23  H    5.487403   6.731396   8.770893   9.130989   4.525141
    24  C    7.988119   9.026860  10.976250  11.346618   7.134846
    25  H    8.368206   9.364991  11.023016  11.271704   7.703961
    26  H    7.854832   8.890549  11.034175  11.500034   6.870993
    27  H    9.048421  10.023716  12.013886  12.425421   8.175686
    28  C    4.618714   6.162129   6.656485   5.961646   4.759695
    29  C    3.608214   4.896231   5.570301   5.326107   3.748319
    30  C    3.502580   4.401206   4.566098   4.357718   3.967051
    31  C    4.447352   5.357836   4.895846   4.105709   5.093556
    32  C    5.301133   6.535801   6.095977   4.886995   5.882429
    33  C    5.351138   6.860020   6.866874   5.758123   5.715341
    34  H    5.116557   6.772627   7.516910   6.858344   5.061742
    35  H    3.146677   3.548246   3.811733   4.166029   3.631424
    36  H    4.819707   5.394724   4.479550   3.695405   5.592469
    37  H    6.258422   7.877151   7.851704   6.549882   6.587657
    38  S    3.422157   4.469633   5.907243   6.266294   3.054766
    39  C    6.523159   7.694840   6.849682   5.279836   7.209364
    40  H    6.700641   7.616198   6.473463   4.933834   7.482610
    41  H    7.422706   8.592616   7.844922   6.362648   8.030998
    42  H    6.659288   8.009563   7.100671   5.229269   7.375703
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.385146   0.000000
    13  O    2.808422   1.256472   0.000000
    14  O    4.582270   1.242375   2.245382   0.000000
    15  C    2.137968   5.371016   4.887760   6.501254   0.000000
    16  C    3.113189   5.954302   5.710298   6.989525   1.341539
    17  C    4.470727   7.431755   7.126575   8.458811   2.405367
    18  C    5.494316   8.194600   7.959591   9.112409   3.547250
    19  C    5.055875   8.255702   7.840657   9.365385   2.961874
    20  C    6.749914   9.557671   9.271473  10.485823   4.706924
    21  H    5.499223   7.847706   7.715844   8.659173   3.815976
    22  C    6.402007   9.613437   9.173621  10.709638   4.287122
    23  H    4.686671   7.956548   7.492944   9.123126   2.784368
    24  C    7.145356  10.203945   9.823043  11.222049   5.012117
    25  H    7.582412  10.221613   9.980051  11.076799   5.615062
    26  H    7.024571  10.314604   9.818864  11.452506   4.980455
    27  H    8.203231  11.280182  10.880601  12.295444   6.068033
    28  C    3.629514   4.730774   4.772850   5.338625   3.502028
    29  C    3.580713   4.643912   4.912953   5.301956   3.442017
    30  C    4.243617   4.296411   4.911124   4.714569   4.591873
    31  C    4.847872   4.027692   4.772908   4.102532   5.535966
    32  C    4.886067   4.112606   4.615875   4.130575   5.586046
    33  C    4.303382   4.465417   4.609036   4.785500   4.663360
    34  H    3.650804   5.380281   5.189526   6.099890   3.048637
    35  H    4.672774   4.667880   5.398413   5.084307   4.997332
    36  H    5.625953   4.237057   5.188530   4.052894   6.476394
    37  H    4.775785   4.967290   4.923700   5.229473   5.106569
    38  S    3.819522   5.749226   5.891524   6.599489   2.886265
    39  C    6.004109   4.550622   5.100225   4.178046   6.919068
    40  H    6.613656   4.747812   5.513619   4.166390   7.631423
    41  H    6.748183   5.576417   6.018935   5.227642   7.444240
    42  H    5.802605   4.095741   4.512903   3.650468   6.948352
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499379   0.000000
    18  C    2.525436   1.399338   0.000000
    19  C    2.513237   1.397802   2.404228   0.000000
    20  C    3.802021   2.423415   1.389181   2.776463   0.000000
    21  H    2.732623   2.152879   1.084837   3.389575   2.144681
    22  C    3.796442   2.424891   2.778198   1.391484   2.404333
    23  H    2.706019   2.146787   3.386667   1.084479   3.860898
    24  C    4.304985   2.806128   2.412788   2.411741   1.392849
    25  H    4.667829   3.402363   2.144148   3.861359   1.084918
    26  H    4.658670   3.403453   3.863056   2.146441   3.390362
    27  H    5.389645   3.890829   3.395880   3.396061   2.153340
    28  C    3.174721   4.175703   4.233757   5.478533   5.540901
    29  C    2.848049   3.996888   4.220538   5.268373   5.584358
    30  C    4.079627   5.276747   5.505627   6.498221   6.845327
    31  C    5.200739   6.406601   6.542559   7.666901   7.867583
    32  C    5.404901   6.540991   6.577243   7.831381   7.863380
    33  C    4.521287   5.535677   5.522285   6.822771   6.772318
    34  H    2.770930   3.528930   3.527305   4.798820   4.770804
    35  H    4.402059   5.572019   5.883868   6.695232   7.190132
    36  H    6.147762   7.374824   7.528431   8.608796   8.845444
    37  H    5.100932   5.984357   5.887129   7.230514   7.039091
    38  S    1.807105   2.747750   3.185930   3.897025   4.502421
    39  C    6.848443   7.971638   7.959878   9.255505   9.204931
    40  H    7.508863   8.680495   8.694498   9.964907   9.959723
    41  H    7.297235   8.276932   8.091209   9.599367   9.248374
    42  H    7.086566   8.265880   8.369568   9.479521   9.626702
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863017   0.000000
    23  H    4.285341   2.150130   0.000000
    24  C    3.393116   1.390459   3.393971   0.000000
    25  H    2.463003   3.389608   4.945796   2.152149   0.000000
    26  H    4.947875   1.084928   2.471145   2.150624   4.290168
    27  H    4.287952   2.152077   4.291431   1.084702   2.482333
    28  C    3.525890   6.544551   5.826515   6.575819   5.922617
    29  C    3.596464   6.414875   5.530708   6.552871   6.053328
    30  C    4.840934   7.667597   6.676295   7.822957   7.264588
    31  C    5.774898   8.826475   7.856930   8.919856   8.197620
    32  C    5.760389   8.941592   8.082826   8.960672   8.130325
    33  C    4.737622   7.872211   7.143732   7.855137   7.048513
    34  H    2.913311   5.778474   5.229680   5.771559   5.174171
    35  H    5.311240   7.868268   6.802499   8.089684   7.648329
    36  H    6.759891   9.782845   8.755107   9.893443   9.161380
    37  H    5.116227   8.199825   7.588512   8.120301   7.249741
    38  S    2.907542   5.031256   4.165940   5.284090   5.138557
    39  C    7.109019  10.348850   9.499515  10.331052   9.402939
    40  H    7.833451  11.088672  10.175198  11.091346  10.158654
    41  H    7.171840  10.596187   9.947474  10.443384   9.327013
    42  H    7.597303  10.609526   9.643351  10.680211   9.890052
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482270   0.000000
    28  C    7.531804   7.578434   0.000000
    29  C    7.375430   7.587949   1.394972   0.000000
    30  C    8.603340   8.848849   2.405671   1.392383   0.000000
    31  C    9.783999   9.932941   2.774011   2.412161   1.391021
    32  C    9.921227   9.950150   2.429178   2.812666   2.426227
    33  C    8.856773   8.827525   1.387144   2.408828   2.769650
    34  H    6.764996   6.752209   1.084706   2.154586   3.391738
    35  H    8.754453   9.107509   3.392666   2.153041   1.084972
    36  H   10.725379  10.904101   3.859633   3.389757   2.141027
    37  H    9.174317   9.044503   2.137859   3.387953   3.855702
    38  S    5.945995   6.325336   2.794512   1.781444   2.725682
    39  C   11.328676  11.297596   3.804682   4.316937   3.811451
    40  H   12.066038  12.068682   4.584084   4.828535   4.025433
    41  H   11.607844  11.355728   4.136870   4.826060   4.476034
    42  H   11.547016  11.660402   4.163339   4.802010   4.416732
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393459   0.000000
    33  C    2.391742   1.398080   0.000000
    34  H    3.858680   3.407209   2.144859   0.000000
    35  H    2.146015   3.402581   3.854265   4.294131   0.000000
    36  H    1.085703   2.148516   3.380711   4.944317   2.456328
    37  H    3.379214   2.151157   1.086110   2.456372   4.940262
    38  S    4.031973   4.592386   4.074331   2.957996   2.843921
    39  C    2.529493   1.504504   2.521142   4.665483   4.673880
    40  H    2.636710   2.156119   3.427761   5.536101   4.695827
    41  H    3.279701   2.155248   2.810796   4.870614   5.380887
    42  H    3.221135   2.151604   2.861009   4.916408   5.291527
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283481   0.000000
    38  S    4.865833   4.932003   0.000000
    39  C    2.738052   2.719380   6.096838   0.000000
    40  H    2.388662   3.777005   6.567536   1.092079   0.000000
    41  H    3.543756   2.720063   6.576852   1.094100   1.771515
    42  H    3.451627   2.824352   6.563626   1.094462   1.768642
                   41         42
    41  H    0.000000
    42  H    1.762882   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.777886   -1.527494    2.947786
      2          6           0       -3.102455   -1.113416    2.859644
      3          6           0       -3.659523   -0.829009    1.619251
      4          6           0       -2.916038   -0.942877    0.443994
      5          6           0       -1.582307   -1.323132    0.568635
      6          6           0       -1.008675   -1.633705    1.794652
      7          1           0       -1.337314   -1.766466    3.909509
      8          1           0       -3.704685   -1.022923    3.757217
      9          1           0       -4.693735   -0.515385    1.534238
     10          1           0        0.025435   -1.949103    1.856238
     11         53           0       -0.301345   -1.449711   -1.150587
     12          6           0       -3.593724   -0.700428   -0.909696
     13          8           0       -2.997165   -1.198857   -1.896817
     14          8           0       -4.663589   -0.068891   -0.902860
     15          6           0        1.766891   -1.021849   -0.818562
     16          6           0        2.248259   -0.201786    0.127753
     17          6           0        3.733624    0.002245    0.113632
     18          6           0        4.288276    1.286889    0.127657
     19          6           0        4.595737   -1.096520    0.055941
     20          6           0        5.664293    1.466075    0.062130
     21          1           0        3.635632    2.151871    0.179927
     22          6           0        5.974381   -0.917294   -0.002771
     23          1           0        4.178337   -2.097414    0.065063
     24          6           0        6.513886    0.364232   -0.002394
     25          1           0        6.075085    2.470215    0.061141
     26          1           0        6.627091   -1.783056   -0.041420
     27          1           0        7.588482    0.505475   -0.045655
     28          6           0        0.204066    2.106378   -0.628890
     29          6           0        0.114864    1.605424    0.669969
     30          6           0       -1.034687    1.848372    1.417125
     31          6           0       -2.081870    2.581782    0.868984
     32          6           0       -2.017991    3.068573   -0.435118
     33          6           0       -0.856155    2.817707   -1.171211
     34          1           0        1.092778    1.923640   -1.223351
     35          1           0       -1.127833    1.447684    2.421085
     36          1           0       -2.973895    2.754650    1.463255
     37          1           0       -0.779018    3.187132   -2.189646
     38         16           0        1.448185    0.724502    1.457226
     39          6           0       -3.162932    3.827624   -1.048701
     40          1           0       -3.960909    3.996607   -0.322538
     41          1           0       -2.832849    4.799509   -1.427569
     42          1           0       -3.586407    3.275411   -1.893435
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2620043           0.1130358           0.1020691
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.9171538395 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.8801930371 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.8748097978 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.09D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.55D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999820    0.018640   -0.000819   -0.003439 Ang=   2.17 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38664300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for   3586.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.59D-15 for   3586    883.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.88D-15 for   3586.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.45D-15 for   1865     54.
 Error on total polarization charges =  0.06461
 SCF Done:  E(RwB97XD) =  -8316.25176400     A.U. after   16 cycles
            NFock= 16  Conv=0.29D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.38
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000004591    0.000000733    0.000005318
      2        6           0.000000391    0.000000388    0.000001240
      3        6           0.000000339   -0.000010759    0.000004937
      4        6          -0.000012287   -0.000002049   -0.000014852
      5        6           0.000015273   -0.000059414   -0.000016211
      6        6           0.000016191    0.000045812   -0.000012461
      7        1           0.000000249    0.000002764    0.000006262
      8        1           0.000001640   -0.000000476    0.000003998
      9        1           0.000000818   -0.000006680   -0.000000652
     10        1          -0.000001616   -0.000011836    0.000008088
     11       53           0.000030222   -0.000004301   -0.000039182
     12        6           0.000004478   -0.000001455    0.000000111
     13        8           0.000025318    0.000005625    0.000027366
     14        8          -0.000029981    0.000038005   -0.000006123
     15        6          -0.000044832   -0.000016175    0.000005614
     16        6           0.000011839    0.000001579    0.000007715
     17        6          -0.000000115   -0.000000962   -0.000012310
     18        6           0.000000672   -0.000003275    0.000001918
     19        6          -0.000000530    0.000005379   -0.000000992
     20        6          -0.000003057    0.000002541    0.000003409
     21        1          -0.000003486    0.000005607   -0.000001568
     22        6           0.000002696    0.000005321    0.000003185
     23        1          -0.000002032    0.000001393    0.000001253
     24        6           0.000001472    0.000000883   -0.000000732
     25        1          -0.000000484    0.000002469   -0.000002423
     26        1           0.000000594    0.000001327    0.000001814
     27        1          -0.000000212    0.000003380   -0.000000953
     28        6           0.000002035    0.000007787    0.000013815
     29        6          -0.000007008    0.000014797    0.000030274
     30        6           0.000000684    0.000035101    0.000021680
     31        6          -0.000000879   -0.000015751   -0.000004943
     32        6           0.000011360   -0.000034646   -0.000041785
     33        6          -0.000000481    0.000012117    0.000003669
     34        1           0.000004402   -0.000012449   -0.000016811
     35        1           0.000016247    0.000030972    0.000019582
     36        1          -0.000006384   -0.000005616   -0.000008621
     37        1          -0.000006177   -0.000010914   -0.000009070
     38       16          -0.000013055   -0.000013787    0.000007899
     39        6          -0.000030170   -0.000052679    0.000008725
     40        1           0.000003427    0.000010554    0.000001721
     41        1           0.000011483    0.000008878   -0.000001301
     42        1           0.000005549    0.000019810    0.000001397
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000059414 RMS     0.000015593

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000223198 RMS     0.000031490
 Search for a local minimum.
 Step number  44 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41   42
                                                     43   44
 DE=  1.76D-08 DEPred=-1.10D-05 R=-1.61D-03
 Trust test=-1.61D-03 RLast= 1.13D-01 DXMaxT set to 5.00D-02
 ITU= -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1
 ITU= -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1
 ITU=  1  0  1  0
     Eigenvalues ---    0.00000   0.00286   0.00576   0.00824   0.00879
     Eigenvalues ---    0.01296   0.01646   0.01704   0.01760   0.01767
     Eigenvalues ---    0.01792   0.01813   0.01842   0.01936   0.02100
     Eigenvalues ---    0.02132   0.02205   0.02341   0.02397   0.02422
     Eigenvalues ---    0.02487   0.02533   0.02546   0.02665   0.02711
     Eigenvalues ---    0.02757   0.02817   0.02833   0.02885   0.02923
     Eigenvalues ---    0.02925   0.02958   0.03883   0.05649   0.05774
     Eigenvalues ---    0.06846   0.08360   0.10539   0.10696   0.11119
     Eigenvalues ---    0.11166   0.11199   0.11351   0.11579   0.11762
     Eigenvalues ---    0.12077   0.12124   0.12227   0.12233   0.12375
     Eigenvalues ---    0.12472   0.12577   0.13115   0.13552   0.14303
     Eigenvalues ---    0.15087   0.15836   0.16630   0.17290   0.18429
     Eigenvalues ---    0.18729   0.19083   0.19182   0.19305   0.19319
     Eigenvalues ---    0.19492   0.19542   0.19915   0.20126   0.20764
     Eigenvalues ---    0.21700   0.23392   0.23899   0.25188   0.26311
     Eigenvalues ---    0.28371   0.28573   0.29922   0.31105   0.31948
     Eigenvalues ---    0.32777   0.33477   0.34157   0.34648   0.35339
     Eigenvalues ---    0.35860   0.36025   0.36086   0.36117   0.36152
     Eigenvalues ---    0.36225   0.36255   0.36266   0.36293   0.36372
     Eigenvalues ---    0.36433   0.36683   0.37130   0.39695   0.41622
     Eigenvalues ---    0.42276   0.42552   0.42678   0.42780   0.45540
     Eigenvalues ---    0.47260   0.47504   0.47703   0.47797   0.48030
     Eigenvalues ---    0.48414   0.51600   0.51684   0.52178   0.54732
     Eigenvalues ---    0.56442   0.68073   0.77505   0.89724   3.24563
 Eigenvalue     1 is   3.34D-08 Eigenvector:
                          D92       D91       D90       D95       D94
   1                    0.42375   0.41814   0.40331   0.39400   0.38840
                          D93       D77       D76       D83       D88
   1                    0.37356  -0.08165  -0.06090  -0.04711   0.04446
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    44   43   42   41   40   39   38   37   36   35
 RFO step:  Lambda=-1.23277043D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 RFO-DIIS uses    6 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.49952    0.50048    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.03546889 RMS(Int)=  0.00034908
 Iteration  2 RMS(Cart)=  0.00072067 RMS(Int)=  0.00000167
 Iteration  3 RMS(Cart)=  0.00000029 RMS(Int)=  0.00000167
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62781   0.00001  -0.00006   0.00024   0.00018   2.62799
    R2        2.62712   0.00001   0.00007  -0.00008  -0.00001   2.62711
    R3        2.04939   0.00000   0.00001  -0.00002  -0.00001   2.04938
    R4        2.62515   0.00000  -0.00001   0.00004   0.00002   2.62517
    R5        2.04973   0.00000   0.00000   0.00003   0.00004   2.04977
    R6        2.63681   0.00000   0.00006   0.00010   0.00017   2.63697
    R7        2.04857  -0.00000   0.00001  -0.00005  -0.00004   2.04853
    R8        2.63138   0.00001   0.00023  -0.00065  -0.00043   2.63096
    R9        2.89721   0.00001   0.00029  -0.00096  -0.00067   2.89655
   R10        2.62436  -0.00002  -0.00001  -0.00017  -0.00018   2.62418
   R11        4.05856  -0.00001   0.00082  -0.00061   0.00021   4.05878
   R12        2.04637  -0.00000  -0.00004   0.00001  -0.00003   2.04634
   R13        4.04017  -0.00003   0.00170  -0.00863  -0.00692   4.03325
   R14        2.37439  -0.00001  -0.00005  -0.00004  -0.00010   2.37429
   R15        2.34775   0.00004   0.00020  -0.00033  -0.00012   2.34763
   R16        2.53514   0.00004  -0.00010  -0.00003  -0.00013   2.53501
   R17        2.83342  -0.00000  -0.00019   0.00023   0.00003   2.83345
   R18        3.41493   0.00004   0.00027  -0.00177  -0.00150   3.41344
   R19        2.64437   0.00000   0.00003  -0.00017  -0.00014   2.64423
   R20        2.64146  -0.00001  -0.00008   0.00040   0.00032   2.64178
   R21        2.62517  -0.00000  -0.00005   0.00022   0.00017   2.62534
   R22        2.05004   0.00000   0.00002  -0.00013  -0.00012   2.04993
   R23        2.62952   0.00000   0.00005  -0.00026  -0.00021   2.62931
   R24        2.04937   0.00000   0.00001  -0.00004  -0.00003   2.04934
   R25        2.63210  -0.00000   0.00001  -0.00013  -0.00011   2.63199
   R26        2.05020  -0.00000   0.00001  -0.00002  -0.00001   2.05019
   R27        2.62759   0.00000   0.00002   0.00004   0.00007   2.62765
   R28        2.05022  -0.00000  -0.00001   0.00001   0.00000   2.05022
   R29        2.04979   0.00000  -0.00000  -0.00000  -0.00001   2.04978
   R30        2.63612  -0.00000   0.00039  -0.00123  -0.00083   2.63528
   R31        2.62132   0.00000  -0.00052   0.00121   0.00069   2.62201
   R32        2.04980   0.00001   0.00001  -0.00008  -0.00007   2.04973
   R33        2.63122  -0.00001  -0.00055   0.00153   0.00098   2.63221
   R34        3.36644  -0.00001   0.00027  -0.00048  -0.00021   3.36623
   R35        2.62865  -0.00003   0.00031  -0.00076  -0.00044   2.62820
   R36        2.05030  -0.00001   0.00001  -0.00022  -0.00020   2.05010
   R37        2.63326  -0.00001  -0.00043   0.00144   0.00101   2.63427
   R38        2.05168   0.00000  -0.00004   0.00016   0.00012   2.05180
   R39        2.64199   0.00000   0.00035  -0.00111  -0.00076   2.64123
   R40        2.84310  -0.00000  -0.00003   0.00044   0.00041   2.84351
   R41        2.05245  -0.00000   0.00002  -0.00002   0.00000   2.05245
   R42        2.06373  -0.00000  -0.00004   0.00009   0.00005   2.06378
   R43        2.06755   0.00001  -0.00015   0.00055   0.00040   2.06795
   R44        2.06823  -0.00001   0.00019  -0.00083  -0.00064   2.06759
    A1        2.09118   0.00001   0.00002   0.00000   0.00002   2.09121
    A2        2.10457  -0.00001  -0.00000  -0.00008  -0.00008   2.10449
    A3        2.08743  -0.00000  -0.00002   0.00008   0.00006   2.08748
    A4        2.09386   0.00000  -0.00015   0.00038   0.00022   2.09408
    A5        2.09585  -0.00000   0.00008  -0.00026  -0.00018   2.09567
    A6        2.09342   0.00000   0.00008  -0.00013  -0.00005   2.09337
    A7        2.11963  -0.00001   0.00020  -0.00064  -0.00044   2.11918
    A8        2.10810   0.00000   0.00000  -0.00006  -0.00006   2.10804
    A9        2.05544   0.00001  -0.00020   0.00069   0.00050   2.05594
   A10        2.04570  -0.00000  -0.00001   0.00012   0.00011   2.04581
   A11        2.08893   0.00005  -0.00037   0.00143   0.00106   2.08998
   A12        2.14790  -0.00005   0.00041  -0.00169  -0.00128   2.14662
   A13        2.13616   0.00001  -0.00024   0.00064   0.00041   2.13657
   A14        2.11264  -0.00006  -0.00003  -0.00059  -0.00062   2.11203
   A15        2.03437   0.00004   0.00025  -0.00006   0.00020   2.03457
   A16        2.07903  -0.00001   0.00021  -0.00056  -0.00035   2.07869
   A17        2.09839  -0.00000  -0.00026   0.00004  -0.00021   2.09818
   A18        2.10574   0.00002   0.00005   0.00052   0.00057   2.10631
   A19        2.02736   0.00009   0.00152   0.00157   0.00309   2.03045
   A20        2.00542  -0.00006  -0.00007  -0.00011  -0.00018   2.00524
   A21        2.04449   0.00005   0.00001  -0.00075  -0.00074   2.04375
   A22        2.23297   0.00000   0.00007   0.00084   0.00091   2.23388
   A23        2.18829   0.00022  -0.00076   0.00543   0.00467   2.19296
   A24        2.01751  -0.00009  -0.00021  -0.00091  -0.00112   2.01639
   A25        2.30963   0.00016  -0.00153   0.00222   0.00069   2.31032
   A26        1.95603  -0.00007   0.00175  -0.00134   0.00041   1.95644
   A27        2.11471  -0.00002  -0.00071   0.00178   0.00107   2.11578
   A28        2.09951   0.00002   0.00059  -0.00150  -0.00091   2.09860
   A29        2.06870   0.00000   0.00008  -0.00028  -0.00020   2.06850
   A30        2.10663   0.00000   0.00001   0.00000   0.00001   2.10664
   A31        2.08749  -0.00000  -0.00006   0.00008   0.00002   2.08751
   A32        2.08901  -0.00000   0.00005  -0.00008  -0.00003   2.08898
   A33        2.10780  -0.00000  -0.00010   0.00027   0.00017   2.10798
   A34        2.08031  -0.00000   0.00010  -0.00004   0.00006   2.08036
   A35        2.09505   0.00000  -0.00000  -0.00023  -0.00023   2.09482
   A36        2.09941  -0.00000  -0.00004   0.00016   0.00012   2.09953
   A37        2.08803   0.00000   0.00001  -0.00013  -0.00011   2.08791
   A38        2.09575  -0.00000   0.00003  -0.00004  -0.00000   2.09574
   A39        2.09801   0.00000   0.00004  -0.00006  -0.00002   2.09798
   A40        2.08838  -0.00000   0.00003  -0.00009  -0.00006   2.08833
   A41        2.09677  -0.00000  -0.00007   0.00015   0.00008   2.09685
   A42        2.08569  -0.00000   0.00001  -0.00009  -0.00008   2.08561
   A43        2.09801  -0.00000  -0.00002   0.00011   0.00009   2.09809
   A44        2.09947   0.00000   0.00001  -0.00002  -0.00001   2.09946
   A45        2.09359  -0.00001  -0.00006  -0.00012  -0.00019   2.09340
   A46        2.09690   0.00000  -0.00001   0.00021   0.00020   2.09710
   A47        2.09248   0.00001   0.00006  -0.00002   0.00004   2.09252
   A48        2.08262   0.00001   0.00028  -0.00065  -0.00037   2.08224
   A49        2.14265   0.00002  -0.00198   0.00507   0.00308   2.14574
   A50        2.05677  -0.00003   0.00181  -0.00483  -0.00302   2.05374
   A51        2.09679   0.00000  -0.00017   0.00068   0.00050   2.09729
   A52        2.09784  -0.00000  -0.00007  -0.00038  -0.00045   2.09738
   A53        2.08831   0.00000   0.00022  -0.00017   0.00005   2.08836
   A54        2.11585  -0.00001  -0.00014   0.00002  -0.00012   2.11573
   A55        2.07920   0.00001   0.00003  -0.00007  -0.00004   2.07915
   A56        2.08783   0.00000   0.00008   0.00020   0.00028   2.08810
   A57        2.05799   0.00001   0.00033  -0.00092  -0.00060   2.05739
   A58        2.12121  -0.00003   0.00040   0.00111   0.00150   2.12272
   A59        2.10391   0.00002  -0.00075  -0.00010  -0.00086   2.10306
   A60        2.11922  -0.00001  -0.00026   0.00113   0.00087   2.12008
   A61        2.07915   0.00001   0.00032  -0.00069  -0.00037   2.07878
   A62        2.08482   0.00000  -0.00006  -0.00044  -0.00050   2.08432
   A63        1.83353   0.00007  -0.00378   0.00634   0.00256   1.83609
   A64        1.94223   0.00001  -0.00000   0.00021   0.00021   1.94244
   A65        1.93885  -0.00003   0.00056  -0.00185  -0.00129   1.93756
   A66        1.93336   0.00002  -0.00056   0.00242   0.00186   1.93522
   A67        1.88941  -0.00000   0.00068  -0.00259  -0.00190   1.88751
   A68        1.88448   0.00000  -0.00058   0.00298   0.00239   1.88687
   A69        1.87303  -0.00001  -0.00011  -0.00120  -0.00131   1.87172
    D1        0.01888  -0.00001  -0.00026   0.00113   0.00087   0.01974
    D2       -3.13475  -0.00000  -0.00003   0.00037   0.00034  -3.13440
    D3       -3.12547  -0.00001  -0.00030   0.00086   0.00056  -3.12490
    D4        0.00410   0.00000  -0.00007   0.00011   0.00004   0.00413
    D5       -0.00092  -0.00000  -0.00008  -0.00113  -0.00121  -0.00212
    D6        3.13440   0.00001  -0.00054   0.00016  -0.00038   3.13402
    D7       -3.13979  -0.00001  -0.00003  -0.00087  -0.00090  -3.14069
    D8       -0.00447   0.00001  -0.00050   0.00042  -0.00007  -0.00454
    D9       -0.00507   0.00000   0.00006   0.00023   0.00029  -0.00478
   D10        3.13017   0.00001   0.00054  -0.00165  -0.00111   3.12906
   D11       -3.13465  -0.00000  -0.00017   0.00099   0.00081  -3.13383
   D12        0.00059   0.00000   0.00031  -0.00090  -0.00058   0.00001
   D13       -0.02588   0.00001   0.00047  -0.00152  -0.00106  -0.02694
   D14        3.07786   0.00003   0.00139  -0.00553  -0.00414   3.07371
   D15        3.12188   0.00000  -0.00000   0.00031   0.00030   3.12218
   D16       -0.05757   0.00002   0.00092  -0.00370  -0.00278  -0.06035
   D17        0.04477  -0.00002  -0.00083   0.00155   0.00072   0.04549
   D18       -3.09265  -0.00001   0.00099   0.00177   0.00276  -3.08989
   D19       -3.05758  -0.00004  -0.00177   0.00563   0.00386  -3.05372
   D20        0.08818  -0.00003   0.00005   0.00585   0.00590   0.09409
   D21       -2.78546  -0.00003  -0.00242   0.01399   0.01157  -2.77389
   D22        0.33193   0.00001  -0.00207   0.01328   0.01121   0.34313
   D23        0.31596  -0.00002  -0.00145   0.00978   0.00834   0.32430
   D24       -2.84984   0.00003  -0.00110   0.00907   0.00797  -2.84187
   D25       -0.03196   0.00002   0.00064  -0.00024   0.00040  -0.03156
   D26        3.11593   0.00001   0.00111  -0.00153  -0.00043   3.11551
   D27        3.10563   0.00000  -0.00111  -0.00045  -0.00155   3.10408
   D28       -0.02966  -0.00001  -0.00064  -0.00174  -0.00238  -0.03204
   D29        2.59878  -0.00007   0.00120  -0.01775  -0.01654   2.58224
   D30       -0.53887  -0.00006   0.00293  -0.01754  -0.01461  -0.55349
   D31       -0.50082  -0.00002  -0.00494   0.01950   0.01456  -0.48626
   D32       -3.08122   0.00010   0.00438  -0.00578  -0.00140  -3.08262
   D33        0.06730   0.00007   0.00027   0.00035   0.00062   0.06792
   D34        2.25357  -0.00001  -0.00302   0.00816   0.00515   2.25872
   D35       -0.86312  -0.00001  -0.00129   0.00822   0.00693  -0.85618
   D36       -0.89355   0.00002   0.00026   0.00329   0.00354  -0.89001
   D37        2.27295   0.00002   0.00199   0.00334   0.00533   2.27828
   D38       -0.88353   0.00009  -0.00566   0.00663   0.00097  -0.88256
   D39        2.26481   0.00006  -0.00966   0.01259   0.00294   2.26774
   D40       -3.09781   0.00000   0.00177   0.00033   0.00210  -3.09572
   D41        0.03268   0.00000   0.00152   0.00038   0.00190   0.03457
   D42        0.01931  -0.00000   0.00007   0.00025   0.00033   0.01964
   D43       -3.13339  -0.00000  -0.00018   0.00031   0.00013  -3.13326
   D44        3.10382  -0.00000  -0.00159  -0.00086  -0.00244   3.10138
   D45       -0.04594  -0.00000  -0.00129  -0.00121  -0.00249  -0.04844
   D46       -0.01352   0.00000   0.00011  -0.00083  -0.00072  -0.01424
   D47        3.11990   0.00000   0.00041  -0.00118  -0.00077   3.11913
   D48       -0.01359   0.00000  -0.00006   0.00023   0.00017  -0.01342
   D49        3.12769  -0.00000  -0.00018   0.00006  -0.00012   3.12757
   D50        3.13912   0.00000   0.00019   0.00018   0.00037   3.13949
   D51       -0.00279   0.00000   0.00007   0.00000   0.00007  -0.00271
   D52        0.00197  -0.00000  -0.00031   0.00093   0.00062   0.00259
   D53        3.13564   0.00000   0.00006   0.00051   0.00057   3.13621
   D54       -3.13138  -0.00000  -0.00061   0.00128   0.00067  -3.13072
   D55        0.00229  -0.00000  -0.00024   0.00086   0.00062   0.00291
   D56        0.00167  -0.00000  -0.00013  -0.00016  -0.00029   0.00139
   D57       -3.13319  -0.00000  -0.00015  -0.00009  -0.00024  -3.13343
   D58       -3.13961   0.00000  -0.00001   0.00002   0.00001  -3.13960
   D59        0.00871   0.00000  -0.00003   0.00009   0.00006   0.00877
   D60        0.00410   0.00000   0.00032  -0.00042  -0.00011   0.00399
   D61        3.13896   0.00000   0.00033  -0.00049  -0.00015   3.13880
   D62       -3.12954  -0.00000  -0.00006   0.00000  -0.00005  -3.12959
   D63        0.00532   0.00000  -0.00004  -0.00006  -0.00010   0.00522
   D64       -0.02003  -0.00002  -0.00116   0.00377   0.00260  -0.01743
   D65       -3.10893  -0.00004  -0.00378   0.01314   0.00937  -3.09957
   D66       -3.13982   0.00001  -0.00035   0.00012  -0.00023  -3.14005
   D67        0.05446  -0.00001  -0.00296   0.00949   0.00654   0.06100
   D68        0.01873   0.00000  -0.00004  -0.00037  -0.00040   0.01833
   D69       -3.12360   0.00001   0.00042  -0.00297  -0.00255  -3.12614
   D70        3.13858  -0.00002  -0.00085   0.00327   0.00242   3.14100
   D71       -0.00375  -0.00001  -0.00039   0.00067   0.00028  -0.00347
   D72        0.00184   0.00002   0.00094  -0.00170  -0.00076   0.00108
   D73        3.11898   0.00002   0.00021   0.00430   0.00451   3.12348
   D74        3.09333   0.00004   0.00332  -0.01032  -0.00699   3.08633
   D75       -0.07273   0.00004   0.00259  -0.00431  -0.00172  -0.07445
   D76       -0.60089   0.00011  -0.01109   0.04314   0.03204  -0.56885
   D77        2.59266   0.00009  -0.01363   0.05226   0.03863   2.63129
   D78        0.01833  -0.00001   0.00049  -0.00383  -0.00333   0.01500
   D79        3.13304  -0.00001  -0.00069   0.00286   0.00218   3.13522
   D80       -3.09894  -0.00001   0.00123  -0.00980  -0.00857  -3.10750
   D81        0.01578  -0.00001   0.00004  -0.00310  -0.00306   0.01272
   D82       -0.01960  -0.00000  -0.00166   0.00708   0.00542  -0.01418
   D83        3.10963   0.00001  -0.00403   0.01512   0.01109   3.12072
   D84       -3.13418  -0.00000  -0.00047   0.00036  -0.00011  -3.13429
   D85       -0.00496   0.00001  -0.00285   0.00840   0.00556   0.00061
   D86        0.00106   0.00001   0.00143  -0.00498  -0.00356  -0.00250
   D87       -3.13980  -0.00000   0.00097  -0.00237  -0.00141  -3.14120
   D88       -3.12830  -0.00000   0.00377  -0.01295  -0.00918  -3.13747
   D89        0.01403  -0.00002   0.00331  -0.01034  -0.00703   0.00701
   D90        0.08111   0.00000   0.02092  -0.09257  -0.07165   0.00945
   D91        2.18768  -0.00001   0.02217  -0.09697  -0.07481   2.11287
   D92       -2.01551  -0.00002   0.02202  -0.09809  -0.07607  -2.09158
   D93       -3.07318   0.00002   0.01849  -0.08432  -0.06583  -3.13901
   D94       -0.96660   0.00000   0.01974  -0.08872  -0.06898  -1.03559
   D95        1.11339  -0.00001   0.01960  -0.08985  -0.07025   1.04314
         Item               Value     Threshold  Converged?
 Maximum Force            0.000223     0.000450     YES
 RMS     Force            0.000031     0.000300     YES
 Maximum Displacement     0.136469     0.001800     NO 
 RMS     Displacement     0.035399     0.001200     NO 
 Predicted change in Energy=-7.899817D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.358903   -2.963493    2.173181
      2          6           0       -2.712057   -2.669991    2.302821
      3          6           0       -3.377283   -1.998080    1.285062
      4          6           0       -2.715630   -1.599112    0.123059
      5          6           0       -1.353161   -1.873214    0.040098
      6          6           0       -0.670528   -2.562006    1.034050
      7          1           0       -0.833636   -3.501173    2.954915
      8          1           0       -3.251646   -2.975411    3.192828
      9          1           0       -4.434470   -1.772910    1.367473
     10          1           0        0.384814   -2.780972    0.929513
     11         53           0       -0.195964   -1.229715   -1.651027
     12          6           0       -3.505104   -0.939953   -1.013460
     13          8           0       -2.952570   -0.991971   -2.140667
     14          8           0       -4.609283   -0.449127   -0.724992
     15          6           0        1.845013   -0.735944   -1.269109
     16          6           0        2.335435   -0.284095   -0.105125
     17          6           0        3.793177    0.066830   -0.110770
     18          6           0        4.244081    1.300897    0.370592
     19          6           0        4.731148   -0.829580   -0.631332
     20          6           0        5.590845    1.636560    0.310389
     21          1           0        3.532460    2.006724    0.785492
     22          6           0        6.080853   -0.496037   -0.685788
     23          1           0        4.396573   -1.797499   -0.988055
     24          6           0        6.515721    0.738907   -0.217515
     25          1           0        5.919531    2.603411    0.676724
     26          1           0        6.793769   -1.207637   -1.088832
     27          1           0        7.567954    0.999337   -0.256924
     28          6           0        0.031094    1.877288    0.157169
     29          6           0        0.113609    0.944200    1.190249
     30          6           0       -0.963724    0.793157    2.060144
     31          6           0       -2.108341    1.565901    1.895812
     32          6           0       -2.213790    2.489287    0.856843
     33          6           0       -1.124129    2.627992   -0.007391
     34          1           0        0.861284    2.005266   -0.529063
     35          1           0       -0.921300    0.059708    2.858380
     36          1           0       -2.940418    1.430067    2.579977
     37          1           0       -1.179158    3.340474   -0.825304
     38         16           0        1.578447   -0.016659    1.512964
     39          6           0       -3.458079    3.310946    0.654826
     40          1           0       -4.210139    3.084947    1.413789
     41          1           0       -3.234187    4.380939    0.704882
     42          1           0       -3.897950    3.117297   -0.328087
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390674   0.000000
     3  C    2.407204   1.389180   0.000000
     4  C    2.811627   2.428612   1.395425   0.000000
     5  C    2.395576   2.757057   2.379621   1.392242   0.000000
     6  C    1.390206   2.406092   2.776246   2.437111   1.388655
     7  H    1.084488   2.155123   3.393794   3.896043   3.378804
     8  H    2.149953   1.084689   2.147215   3.406610   3.841717
     9  H    3.394961   2.155536   1.084038   2.129127   3.356553
    10  H    2.149552   3.389528   3.859107   3.414662   2.153054
    11  I    4.356947   4.902859   4.396794   3.103635   2.147813
    12  C    4.342300   3.823568   2.533609   1.532787   2.571346
    13  O    5.003594   4.755857   3.595588   2.355677   2.844368
    14  O    5.028560   4.207060   2.820886   2.372252   3.635343
    15  C    5.203501   6.104597   5.948878   4.845891   3.638093
    16  C    5.100784   6.080122   6.124174   5.224424   4.018972
    17  C    6.398690   7.458799   7.591291   6.722694   5.501939
    18  C    7.268273   8.239497   8.354920   7.543799   6.443084
    19  C    7.036164   8.209608   8.413359   7.524347   6.209574
    20  C    8.539876   9.563176   9.725632   8.916401   7.785294
    21  H    7.110146   7.947826   8.002036   7.244274   6.283218
    22  C    8.343382   9.537983   9.777357   8.902198   7.595268
    23  H    6.669218   7.881860   8.101859   7.201206   5.841427
    24  C    9.024018  10.155026  10.374024   9.528913   8.295110
    25  H    9.284687  10.244866  10.391080   9.619447   8.563733
    26  H    8.954878  10.198163  10.474277   9.594301   8.251664
    27  H   10.064702  11.211373  11.452530  10.613596   9.376890
    28  C    5.424902   5.727691   5.282769   4.430690   3.999517
    29  C    4.290048   4.720655   4.566435   3.951193   3.378178
    30  C    3.779070   3.887024   3.770547   3.541811   3.367757
    31  C    4.599348   4.298012   3.832126   3.678146   3.980137
    32  C    5.674187   5.381196   4.655486   4.183933   4.520971
    33  C    6.006224   5.993932   5.305439   4.518662   4.507280
    34  H    6.076177   6.530418   6.106004   5.119680   4.502258
    35  H    3.130613   3.311602   3.569548   3.667872   3.444620
    36  H    4.687221   4.115754   3.690507   3.906776   4.458928
    37  H    6.983067   6.946987   6.146996   5.259244   5.287886
    38  S    4.212808   5.106121   5.342025   4.782792   3.769677
    39  C    6.788264   6.248523   5.346913   4.994264   5.628862
    40  H    6.729773   6.012814   5.152415   5.083301   5.884957
    41  H    7.720964   7.248561   6.406947   6.030624   6.564650
    42  H    7.048341   6.466894   5.388917   4.883229   5.613975
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144379   0.000000
     8  H    3.390191   2.485920   0.000000
     9  H    3.860194   4.298007   2.485357   0.000000
    10  H    1.082876   2.470944   4.287685   4.943025   0.000000
    11  I    3.034773   5.175022   5.987285   5.231762   3.066414
    12  C    3.854630   5.426287   4.679764   2.688193   4.721860
    13  O    4.213259   6.062254   5.698215   3.887537   4.874901
    14  O    4.803361   6.091979   4.855369   2.482211   5.754641
    15  C    3.868719   5.715246   7.134426   6.889032   3.338901
    16  C    3.939850   5.454948   7.023899   7.086376   3.333136
    17  C    5.305286   6.598218   8.354551   8.559441   4.561700
    18  C    6.286142   7.451296   9.079524   9.260632   5.645174
    19  C    5.912098   7.139006   9.107897   9.428342   5.013461
    20  C    7.573403   8.640821  10.381155  10.641844   6.855703
    21  H    6.212904   7.355687   8.754486   8.837211   5.731531
    22  C    7.266857   8.372319  10.406080  10.789731   6.346258
    23  H    5.508983   6.767910   8.795596   9.139827   4.553954
    24  C    8.006536   9.058457  10.992182  11.345840   7.161930
    25  H    8.380817   9.384102  11.025630  11.262089   7.725839
    26  H    7.877606   8.932498  11.062008  11.507664   6.901001
    27  H    9.067655  10.057695  12.031756  12.425063   8.203406
    28  C    4.579140   6.123968   6.598507   5.893220   4.735084
    29  C    3.596213   4.875722   5.540633   5.300860   3.744121
    30  C    3.520789   4.388486   4.551886   4.371564   3.983878
    31  C    4.455284   5.331211   4.859312   4.103373   5.103417
    32  C    5.284754   6.495564   6.032984   4.833062   5.876535
    33  C    5.312856   6.813686   6.794546   5.675962   5.693118
    34  H    5.064558   6.732885   7.454919   6.776170   5.026186
    35  H    3.203818   3.563268   3.841134   4.233633   3.673680
    36  H    4.845506   5.375522   4.458776   3.736497   5.613737
    37  H    6.209281   7.824166   7.767303   6.446086   6.557247
    38  S    3.430166   4.476518   5.908126   6.265840   3.067019
    39  C    6.511974   7.653958   6.782503   5.225590   7.207964
    40  H    6.675412   7.559948   6.388398   4.863254   7.467069
    41  H    7.408453   8.541252   7.765698   6.304725   8.027491
    42  H    6.672792   7.998267   7.066516   5.203547   7.396838
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.382434   0.000000
    13  O    2.809830   1.256422   0.000000
    14  O    4.576488   1.242310   2.245777   0.000000
    15  C    2.134305   5.360105   4.882823   6.483538   0.000000
    16  C    3.113197   5.947026   5.710299   6.974280   1.341470
    17  C    4.468408   7.422491   7.123668   8.440665   2.404484
    18  C    5.495902   8.184551   7.959613   9.090927   3.548644
    19  C    5.047407   8.245851   7.832240   9.348645   2.957246
    20  C    6.749063   9.546062   9.268592  10.462539   4.706894
    21  H    5.505661   7.838778   7.720764   8.637173   3.819829
    22  C    6.392840   9.601823   9.163261  10.690311   4.282541
    23  H    4.674752   7.948115   7.482465   9.110036   2.777832
    24  C    7.139828  10.191616   9.815446  11.199763   5.009646
    25  H    7.583572  10.209599   9.978910  11.051639   5.615983
    26  H    7.012341  10.302628   9.805305  11.434042   4.974454
    27  H    8.196989  11.267023  10.871762  12.272010   6.065293
    28  C    3.602026   4.670323   4.734442   5.265312   3.486194
    29  C    3.590904   4.636966   4.923943   5.283486   3.445154
    30  C    4.295842   4.348486   4.978855   4.752931   4.616393
    31  C    4.904357   4.085844   4.852689   4.145319   5.562753
    32  C    4.918537   4.114027   4.652958   4.107903   5.603184
    33  C    4.294756   4.405843   4.582379   4.704245   4.660880
    34  H    3.583529   5.289074   5.111378   5.999129   3.004933
    35  H    4.745890   4.760936   5.497504   5.167271   5.032069
    36  H    5.701566   4.341504   5.305741   4.152024   6.512097
    37  H    4.747116   4.875191   4.862638   5.112426   5.095071
    38  S    3.825033   5.751329   5.901726   6.594201   2.885890
    39  C    6.047805   4.566786   5.156104   4.167411   6.942739
    40  H    6.642515   4.752729   5.553098   4.150106   7.646045
    41  H    6.801510   5.598035   6.086429   5.221587   7.475119
    42  H    5.861005   4.133442   4.589692   3.658266   6.979585
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499397   0.000000
    18  C    2.526150   1.399266   0.000000
    19  C    2.512745   1.397972   2.404167   0.000000
    20  C    3.802533   2.423435   1.389269   2.776286   0.000000
    21  H    2.733846   2.152776   1.084775   3.389523   2.144689
    22  C    3.796082   2.425061   2.778244   1.391373   2.404255
    23  H    2.705226   2.146960   3.386625   1.084462   3.860699
    24  C    4.305108   2.806301   2.412893   2.411659   1.392788
    25  H    4.668482   3.402319   2.144153   3.861178   1.084914
    26  H    4.658042   3.403590   3.863104   2.146309   3.390324
    27  H    5.389758   3.890998   3.396004   3.395967   2.153336
    28  C    3.170230   4.183637   4.257586   5.480819   5.567070
    29  C    2.850125   4.000206   4.226094   5.271254   5.590495
    30  C    4.090637   5.279065   5.498511   6.504528   6.836326
    31  C    5.212809   6.411046   6.538333   7.674855   7.861045
    32  C    5.414100   6.548911   6.584285   7.839752   7.870076
    33  C    4.523095   5.545281   5.542719   6.828497   6.795204
    34  H    2.755724   3.539562   3.570550   4.798193   4.817611
    35  H    4.416660   5.571553   5.866072   6.702171   7.168456
    36  H    6.163014   7.378336   7.517652   8.618088   8.830409
    37  H    5.099854   5.995950   5.916212   7.235930   7.072911
    38  S    1.806313   2.747456   3.185368   3.898509   4.503183
    39  C    6.860514   7.980673   7.965197   9.266153   9.208976
    40  H    7.516787   8.688290   8.703156   9.972595   9.968681
    41  H    7.310222   8.286174   8.094622   9.611532   9.250321
    42  H    7.104524   8.276836   8.371388   9.493741   9.624836
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863001   0.000000
    23  H    4.285355   2.149876   0.000000
    24  C    3.393115   1.390495   3.393799   0.000000
    25  H    2.462920   3.389549   4.945594   2.152088   0.000000
    26  H    4.947862   1.084928   2.470758   2.150706   4.290171
    27  H    4.287968   2.152101   4.291212   1.084698   2.482348
    28  C    3.559650   6.553078   5.820052   6.594444   5.955744
    29  C    3.602961   6.418862   5.532241   6.558276   6.060150
    30  C    4.828370   7.669956   6.688482   7.818745   7.250522
    31  C    5.765915   8.830580   7.870391   8.917653   8.185923
    32  C    5.766919   8.949468   8.091791   8.967856   8.136116
    33  C    4.764290   7.882356   7.143166   7.872745   7.076847
    34  H    2.977119   5.790075   5.212481   5.802877   5.234268
    35  H    5.284290   7.867663   6.820854   8.076616   7.617547
    36  H    6.741726   9.785623   8.773794   9.885456   9.137714
    37  H    5.154891   8.212553   7.583800   8.145473   7.293198
    38  S    2.905419   5.033485   4.167532   5.286030   5.138976
    39  C    7.112363  10.357682   9.512666  10.336975   9.404290
    40  H    7.842523  11.096674  10.182466  11.099961  10.167859
    41  H    7.171535  10.606075   9.963314  10.448729   9.324750
    42  H    7.595027  10.618881   9.663844  10.682393   9.882139
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482371   0.000000
    28  C    7.536780   7.599114   0.000000
    29  C    7.378967   7.593721   1.394531   0.000000
    30  C    8.608016   8.843124   2.405476   1.392903   0.000000
    31  C    9.790209   9.929046   2.774351   2.412757   1.390786
    32  C    9.929201   9.957055   2.429731   2.813404   2.426408
    33  C    8.864236   8.846869   1.387508   2.408629   2.768944
    34  H    6.769820   6.787147   1.084670   2.154278   3.391734
    35  H    8.758364   9.091505   3.392226   2.153143   1.084864
    36  H   10.731824  10.893090   3.860037   3.390353   2.140841
    37  H    9.182719   9.072813   2.137960   3.387599   3.855002
    38  S    5.948728   6.327633   2.796340   1.781332   2.723572
    39  C   11.338357  11.302576   3.804913   4.318000   3.812608
    40  H   12.073748  12.077438   4.585367   4.829862   4.026075
    41  H   11.619359  11.359866   4.150942   4.822292   4.456895
    42  H   11.558402  11.660093   4.148552   4.808358   4.440153
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393994   0.000000
    33  C    2.391421   1.397677   0.000000
    34  H    3.858982   3.407506   2.145180   0.000000
    35  H    2.145745   3.402872   3.853553   4.293900   0.000000
    36  H    1.085764   2.149215   3.380592   4.944687   2.456059
    37  H    3.378900   2.150489   1.086112   2.456408   4.939579
    38  S    4.030320   4.592529   4.075485   2.961820   2.839844
    39  C    2.531209   1.504722   2.520373   4.665115   4.675622
    40  H    2.637688   2.156480   3.428122   5.537122   4.696315
    41  H    3.257343   2.154681   2.834167   4.892783   5.353507
    42  H    3.248886   2.152870   2.834845   4.891555   5.325680
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283413   0.000000
    38  S    4.863298   4.933784   0.000000
    39  C    2.740782   2.717561   6.097208   0.000000
    40  H    2.389731   3.776993   6.567916   1.092105   0.000000
    41  H    3.508551   2.765354   6.569118   1.094312   1.770488
    42  H    3.495776   2.772880   6.572828   1.094123   1.769927
                   41         42
    41  H    0.000000
    42  H    1.761930   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.801478   -1.413410    2.986691
      2          6           0       -3.122692   -0.995541    2.869414
      3          6           0       -3.666964   -0.758570    1.613454
      4          6           0       -2.913353   -0.924948    0.450871
      5          6           0       -1.583163   -1.306578    0.603476
      6          6           0       -1.022156   -1.569975    1.846157
      7          1           0       -1.371387   -1.616055    3.961406
      8          1           0       -3.732492   -0.865589    3.756999
      9          1           0       -4.698709   -0.443659    1.506354
     10          1           0        0.009445   -1.888273    1.930455
     11         53           0       -0.287000   -1.505717   -1.097525
     12          6           0       -3.576680   -0.739685   -0.918476
     13          8           0       -2.978756   -1.293083   -1.874944
     14          8           0       -4.638164   -0.095044   -0.950509
     15          6           0        1.772730   -1.047241   -0.777266
     16          6           0        2.249860   -0.191189    0.138739
     17          6           0        3.734188    0.019529    0.115051
     18          6           0        4.283882    1.306022    0.088266
     19          6           0        4.600656   -1.077184    0.087168
     20          6           0        5.659005    1.488350    0.011719
     21          1           0        3.628152    2.169692    0.117078
     22          6           0        5.978211   -0.894615    0.016961
     23          1           0        4.187477   -2.078989    0.128740
     24          6           0        6.512688    0.388419   -0.023451
     25          1           0        6.065763    2.493588   -0.021181
     26          1           0        6.634077   -1.758714    0.001392
     27          1           0        7.586527    0.532373   -0.075579
     28          6           0        0.165858    2.045590   -0.700377
     29          6           0        0.103946    1.620065    0.626202
     30          6           0       -1.023653    1.920702    1.386675
     31          6           0       -2.075087    2.636847    0.824617
     32          6           0       -2.036662    3.052790   -0.505321
     33          6           0       -0.898332    2.742405   -1.254565
     34          1           0        1.036717    1.817861   -1.305566
     35          1           0       -1.093952    1.582130    2.414953
     36          1           0       -2.948515    2.856727    1.430967
     37          1           0       -0.841733    3.054720   -2.293264
     38         16           0        1.446972    0.775539    1.436265
     39          6           0       -3.180389    3.804950   -1.130086
     40          1           0       -3.987006    3.968150   -0.412152
     41          1           0       -2.852157    4.780561   -1.501525
     42          1           0       -3.589880    3.254472   -1.982374
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2612604           0.1132207           0.1018861
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.0572602397 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.0204063746 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.0149935490 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.12D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.61D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999868    0.016205    0.000691   -0.001229 Ang=   1.86 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38513667.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.77D-15 for   2008.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.08D-15 for   2025    600.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.66D-15 for   2008.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.49D-15 for   1687    188.
 Error on total polarization charges =  0.06452
 SCF Done:  E(RwB97XD) =  -8316.25177127     A.U. after   16 cycles
            NFock= 16  Conv=0.25D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002552    0.000056078    0.000029964
      2        6           0.000004801   -0.000035929   -0.000011869
      3        6           0.000042282   -0.000020678   -0.000061765
      4        6          -0.000055584   -0.000116717   -0.000000979
      5        6           0.000234579    0.000130907   -0.000028485
      6        6          -0.000010968    0.000061997    0.000159616
      7        1          -0.000007887    0.000008422    0.000014549
      8        1          -0.000001805    0.000024670    0.000006938
      9        1          -0.000016589    0.000032485   -0.000008101
     10        1           0.000052033    0.000035007    0.000070033
     11       53          -0.000040514   -0.000193684   -0.000137029
     12        6          -0.000093483   -0.000029807    0.000166067
     13        8          -0.000115815    0.000124378    0.000038014
     14        8          -0.000075899    0.000143735   -0.000163671
     15        6           0.000090512    0.000046944    0.000076653
     16        6           0.000155357   -0.000128732   -0.000090583
     17        6           0.000085293   -0.000015317   -0.000111672
     18        6          -0.000010314   -0.000021071    0.000011940
     19        6          -0.000010722    0.000007910    0.000040038
     20        6          -0.000005072    0.000004152    0.000029988
     21        1          -0.000029845    0.000039925    0.000006645
     22        6           0.000016106    0.000005482    0.000026654
     23        1          -0.000026580    0.000014713   -0.000012821
     24        6          -0.000002252    0.000012765    0.000009924
     25        1           0.000001850    0.000005891    0.000000984
     26        1           0.000003953    0.000001990    0.000008320
     27        1           0.000000862    0.000013176   -0.000004136
     28        6          -0.000051566    0.000176954   -0.000018725
     29        6           0.000019455    0.000131686    0.000356624
     30        6           0.000176794    0.000042492   -0.000021313
     31        6          -0.000064494    0.000122167   -0.000146866
     32        6          -0.000021120   -0.000169354   -0.000007997
     33        6           0.000085684    0.000046816   -0.000032524
     34        1          -0.000032061    0.000039674   -0.000009637
     35        1          -0.000096913   -0.000160505    0.000012353
     36        1          -0.000003648   -0.000024008   -0.000071855
     37        1           0.000009704   -0.000043333   -0.000051392
     38       16          -0.000209283   -0.000169126   -0.000190619
     39        6          -0.000000339   -0.000102527    0.000121724
     40        1          -0.000008611   -0.000041614   -0.000054857
     41        1           0.000073111    0.000039986    0.000061805
     42        1          -0.000058459   -0.000098001   -0.000011937
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000356624 RMS     0.000085390

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001963532 RMS     0.000262913
 Search for a local minimum.
 Step number  45 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   18   19   20   21
                                                     22   23   25   26   27
                                                     29   30   31   32   33
                                                     34   35   36   37   38
                                                     39   40   41   42   43
                                                     44   45
 DE= -7.26D-06 DEPred=-7.90D-06 R= 9.19D-01
 TightC=F SS=  1.41D+00  RLast= 1.88D-01 DXNew= 8.4090D-02 5.6286D-01
 Trust test= 9.19D-01 RLast= 1.88D-01 DXMaxT set to 8.41D-02
 ITU=  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0
 ITU=  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0
 ITU= -1  1  0  1  0
     Eigenvalues ---    0.00000   0.00157   0.00531   0.00706   0.00854
     Eigenvalues ---    0.01187   0.01382   0.01713   0.01760   0.01765
     Eigenvalues ---    0.01787   0.01815   0.01865   0.01912   0.02094
     Eigenvalues ---    0.02114   0.02205   0.02334   0.02389   0.02419
     Eigenvalues ---    0.02489   0.02533   0.02546   0.02649   0.02687
     Eigenvalues ---    0.02763   0.02813   0.02863   0.02891   0.02925
     Eigenvalues ---    0.02958   0.03193   0.03971   0.05370   0.05663
     Eigenvalues ---    0.06339   0.08103   0.10543   0.10694   0.10884
     Eigenvalues ---    0.11157   0.11165   0.11395   0.11569   0.11594
     Eigenvalues ---    0.12009   0.12071   0.12179   0.12224   0.12233
     Eigenvalues ---    0.12345   0.12474   0.12575   0.12934   0.13664
     Eigenvalues ---    0.14509   0.15101   0.16991   0.17150   0.18515
     Eigenvalues ---    0.18722   0.18989   0.19237   0.19289   0.19307
     Eigenvalues ---    0.19490   0.19514   0.19871   0.20379   0.20703
     Eigenvalues ---    0.21625   0.22071   0.24223   0.25408   0.25986
     Eigenvalues ---    0.27579   0.28569   0.29671   0.30542   0.31839
     Eigenvalues ---    0.32750   0.33356   0.34057   0.34482   0.34707
     Eigenvalues ---    0.35879   0.36012   0.36058   0.36113   0.36145
     Eigenvalues ---    0.36239   0.36252   0.36286   0.36294   0.36318
     Eigenvalues ---    0.36424   0.36488   0.37197   0.38258   0.40114
     Eigenvalues ---    0.42245   0.42491   0.42541   0.42785   0.43439
     Eigenvalues ---    0.47243   0.47539   0.47694   0.47800   0.48028
     Eigenvalues ---    0.48301   0.51594   0.51641   0.51782   0.54730
     Eigenvalues ---    0.57385   0.70486   0.78039   0.86723   3.25467
 Eigenvalue     1 is   7.45D-07 Eigenvector:
                          D92       D91       D90       D95       D94
   1                   -0.44991  -0.42300  -0.40488  -0.37662  -0.34971
                          D93       D85       D89       D88       D83
   1                   -0.33159   0.10662  -0.09837  -0.09014   0.08626
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    45   44   43   42   41   40   39   38   37   36
 RFO step:  Lambda=-2.51968160D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 RFO-DIIS uses    7 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:    0.05028    1.12793    1.12588   -2.00000    1.29911
                  RFO-DIIS coefs:   -0.34804   -0.25516    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.02627416 RMS(Int)=  0.00026444
 Iteration  2 RMS(Cart)=  0.00045700 RMS(Int)=  0.00000132
 Iteration  3 RMS(Cart)=  0.00000014 RMS(Int)=  0.00000132
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62799  -0.00003  -0.00016   0.00000  -0.00015   2.62784
    R2        2.62711   0.00002  -0.00000  -0.00007  -0.00007   2.62704
    R3        2.04938   0.00000   0.00001   0.00001   0.00001   2.04940
    R4        2.62517  -0.00002  -0.00002  -0.00007  -0.00009   2.62508
    R5        2.04977   0.00000  -0.00003  -0.00001  -0.00004   2.04972
    R6        2.63697  -0.00007  -0.00014   0.00006  -0.00008   2.63689
    R7        2.04853   0.00002   0.00004   0.00001   0.00004   2.04858
    R8        2.63096   0.00037   0.00037   0.00003   0.00040   2.63136
    R9        2.89655   0.00022   0.00059  -0.00005   0.00055   2.89709
   R10        2.62418   0.00016   0.00019   0.00020   0.00038   2.62456
   R11        4.05878   0.00008   0.00000   0.00032   0.00032   4.05910
   R12        2.04634   0.00004   0.00001  -0.00001  -0.00000   2.04634
   R13        4.03325   0.00003   0.00622  -0.00146   0.00476   4.03801
   R14        2.37429  -0.00009   0.00007  -0.00005   0.00003   2.37432
   R15        2.34763   0.00009   0.00009  -0.00010  -0.00001   2.34762
   R16        2.53501  -0.00023   0.00008  -0.00021  -0.00013   2.53488
   R17        2.83345   0.00003  -0.00005   0.00006   0.00001   2.83346
   R18        3.41344   0.00001   0.00122  -0.00014   0.00108   3.41451
   R19        2.64423   0.00001   0.00011   0.00002   0.00013   2.64436
   R20        2.64178  -0.00005  -0.00029  -0.00010  -0.00039   2.64140
   R21        2.62534  -0.00001  -0.00015  -0.00003  -0.00018   2.62516
   R22        2.04993   0.00005   0.00010   0.00005   0.00015   2.05008
   R23        2.62931   0.00003   0.00018   0.00003   0.00021   2.62953
   R24        2.04934   0.00000   0.00003   0.00002   0.00005   2.04939
   R25        2.63199  -0.00001   0.00010   0.00002   0.00011   2.63210
   R26        2.05019   0.00000   0.00001  -0.00001  -0.00001   2.05018
   R27        2.62765   0.00002  -0.00006  -0.00003  -0.00009   2.62756
   R28        2.05022   0.00000  -0.00000  -0.00001  -0.00001   2.05021
   R29        2.04978   0.00000   0.00000  -0.00000   0.00000   2.04979
   R30        2.63528   0.00017   0.00077  -0.00039   0.00038   2.63566
   R31        2.62201  -0.00003  -0.00066   0.00048  -0.00018   2.62183
   R32        2.04973  -0.00001   0.00006   0.00008   0.00015   2.04987
   R33        2.63221  -0.00012  -0.00092   0.00048  -0.00044   2.63176
   R34        3.36623  -0.00008   0.00014  -0.00037  -0.00022   3.36601
   R35        2.62820  -0.00011   0.00043  -0.00048  -0.00006   2.62815
   R36        2.05010   0.00011   0.00018  -0.00004   0.00014   2.05024
   R37        2.63427  -0.00028  -0.00091   0.00039  -0.00052   2.63375
   R38        2.05180  -0.00004  -0.00011   0.00005  -0.00006   2.05173
   R39        2.64123   0.00009   0.00072  -0.00046   0.00026   2.64149
   R40        2.84351  -0.00013  -0.00033   0.00009  -0.00023   2.84328
   R41        2.05245   0.00001  -0.00000  -0.00004  -0.00004   2.05241
   R42        2.06378  -0.00002  -0.00006   0.00026   0.00021   2.06399
   R43        2.06795   0.00006  -0.00035  -0.00046  -0.00081   2.06714
   R44        2.06759   0.00005   0.00055   0.00015   0.00070   2.06829
    A1        2.09121   0.00003  -0.00002   0.00004   0.00002   2.09123
    A2        2.10449  -0.00003   0.00008   0.00003   0.00011   2.10460
    A3        2.08748  -0.00000  -0.00006  -0.00007  -0.00013   2.08736
    A4        2.09408   0.00002  -0.00021  -0.00003  -0.00024   2.09384
    A5        2.09567  -0.00000   0.00017   0.00005   0.00022   2.09589
    A6        2.09337  -0.00002   0.00004  -0.00002   0.00002   2.09340
    A7        2.11918   0.00008   0.00040   0.00003   0.00043   2.11962
    A8        2.10804  -0.00002   0.00006   0.00003   0.00009   2.10813
    A9        2.05594  -0.00006  -0.00045  -0.00006  -0.00051   2.05542
   A10        2.04581  -0.00004  -0.00009   0.00010   0.00001   2.04582
   A11        2.08998  -0.00025  -0.00098  -0.00018  -0.00116   2.08882
   A12        2.14662   0.00029   0.00116   0.00005   0.00121   2.14783
   A13        2.13657  -0.00011  -0.00038  -0.00016  -0.00055   2.13602
   A14        2.11203  -0.00002   0.00054  -0.00001   0.00052   2.11255
   A15        2.03457   0.00013  -0.00014   0.00018   0.00003   2.03461
   A16        2.07869   0.00002   0.00032   0.00008   0.00040   2.07909
   A17        2.09818  -0.00006   0.00014  -0.00033  -0.00020   2.09798
   A18        2.10631   0.00004  -0.00046   0.00026  -0.00021   2.10610
   A19        2.03045  -0.00054  -0.00281  -0.00156  -0.00438   2.02607
   A20        2.00524   0.00006   0.00023   0.00004   0.00026   2.00550
   A21        2.04375   0.00021   0.00061   0.00024   0.00085   2.04460
   A22        2.23388  -0.00027  -0.00083  -0.00026  -0.00109   2.23279
   A23        2.19296  -0.00154  -0.00406   0.00101  -0.00305   2.18991
   A24        2.01639   0.00066   0.00094   0.00070   0.00163   2.01802
   A25        2.31032  -0.00105  -0.00063   0.00049  -0.00014   2.31018
   A26        1.95644   0.00040  -0.00029  -0.00121  -0.00149   1.95495
   A27        2.11578  -0.00015  -0.00101  -0.00037  -0.00138   2.11440
   A28        2.09860   0.00012   0.00084   0.00031   0.00115   2.09975
   A29        2.06850   0.00003   0.00021   0.00009   0.00029   2.06879
   A30        2.10664   0.00001  -0.00002  -0.00003  -0.00005   2.10659
   A31        2.08751   0.00000  -0.00002   0.00006   0.00003   2.08755
   A32        2.08898  -0.00001   0.00004  -0.00003   0.00002   2.08900
   A33        2.10798  -0.00003  -0.00017  -0.00007  -0.00025   2.10773
   A34        2.08036  -0.00001  -0.00002  -0.00000  -0.00003   2.08034
   A35        2.09482   0.00004   0.00020   0.00008   0.00027   2.09509
   A36        2.09953  -0.00002  -0.00011  -0.00002  -0.00013   2.09939
   A37        2.08791   0.00001   0.00010   0.00002   0.00012   2.08803
   A38        2.09574   0.00001   0.00001   0.00001   0.00002   2.09576
   A39        2.09798   0.00001   0.00003   0.00003   0.00006   2.09804
   A40        2.08833  -0.00000   0.00005  -0.00004   0.00001   2.08834
   A41        2.09685  -0.00001  -0.00007   0.00000  -0.00007   2.09678
   A42        2.08561   0.00000   0.00008   0.00001   0.00009   2.08569
   A43        2.09809  -0.00001  -0.00008  -0.00002  -0.00010   2.09799
   A44        2.09946   0.00000   0.00001   0.00001   0.00002   2.09948
   A45        2.09340  -0.00007   0.00015   0.00001   0.00016   2.09357
   A46        2.09710   0.00008  -0.00018  -0.00005  -0.00023   2.09687
   A47        2.09252  -0.00002  -0.00001   0.00004   0.00003   2.09255
   A48        2.08224   0.00003   0.00037  -0.00002   0.00035   2.08259
   A49        2.14574   0.00040  -0.00292   0.00083  -0.00208   2.14366
   A50        2.05374  -0.00041   0.00282  -0.00088   0.00194   2.05568
   A51        2.09729  -0.00001  -0.00047  -0.00005  -0.00052   2.09676
   A52        2.09738   0.00006   0.00039   0.00014   0.00054   2.09792
   A53        2.08836  -0.00005  -0.00001  -0.00006  -0.00006   2.08830
   A54        2.11573   0.00004   0.00011   0.00009   0.00020   2.11593
   A55        2.07915  -0.00000   0.00001   0.00011   0.00013   2.07928
   A56        2.08810  -0.00004  -0.00022  -0.00018  -0.00040   2.08770
   A57        2.05739   0.00009   0.00054  -0.00003   0.00051   2.05790
   A58        2.12272  -0.00031  -0.00121  -0.00115  -0.00237   2.12035
   A59        2.10306   0.00022   0.00063   0.00116   0.00178   2.10484
   A60        2.12008  -0.00009  -0.00077  -0.00001  -0.00078   2.11930
   A61        2.07878   0.00001   0.00035  -0.00013   0.00022   2.07900
   A62        2.08432   0.00008   0.00043   0.00014   0.00057   2.08488
   A63        1.83609   0.00049  -0.00244   0.00225  -0.00019   1.83591
   A64        1.94244  -0.00000  -0.00023  -0.00064  -0.00087   1.94157
   A65        1.93756  -0.00008   0.00126   0.00062   0.00188   1.93944
   A66        1.93522  -0.00002  -0.00167  -0.00001  -0.00167   1.93355
   A67        1.88751   0.00004   0.00166   0.00034   0.00200   1.88951
   A68        1.88687  -0.00004  -0.00213  -0.00111  -0.00324   1.88363
   A69        1.87172   0.00010   0.00114   0.00080   0.00194   1.87366
    D1        0.01974  -0.00004  -0.00068  -0.00070  -0.00139   0.01836
    D2       -3.13440   0.00002  -0.00026  -0.00054  -0.00080  -3.13521
    D3       -3.12490  -0.00005  -0.00043  -0.00058  -0.00101  -3.12591
    D4        0.00413   0.00001  -0.00001  -0.00041  -0.00043   0.00371
    D5       -0.00212  -0.00000   0.00103   0.00011   0.00114  -0.00098
    D6        3.13402  -0.00004   0.00028   0.00050   0.00078   3.13481
    D7       -3.14069   0.00001   0.00079  -0.00002   0.00077  -3.13992
    D8       -0.00454  -0.00003   0.00004   0.00037   0.00041  -0.00413
    D9       -0.00478   0.00002  -0.00033   0.00015  -0.00018  -0.00496
   D10        3.12906   0.00008   0.00089   0.00016   0.00105   3.13011
   D11       -3.13383  -0.00004  -0.00075  -0.00002  -0.00077  -3.13460
   D12        0.00001   0.00002   0.00047  -0.00001   0.00046   0.00047
   D13       -0.02694   0.00004   0.00094   0.00097   0.00191  -0.02503
   D14        3.07371   0.00014   0.00350   0.00010   0.00361   3.07732
   D15        3.12218  -0.00002  -0.00025   0.00096   0.00071   3.12289
   D16       -0.06035   0.00008   0.00232   0.00010   0.00242  -0.05794
   D17        0.04549  -0.00009  -0.00059  -0.00160  -0.00219   0.04330
   D18       -3.08989   0.00006  -0.00207  -0.00200  -0.00407  -3.09396
   D19       -3.05372  -0.00018  -0.00319  -0.00070  -0.00389  -3.05761
   D20        0.09409  -0.00002  -0.00467  -0.00110  -0.00577   0.08831
   D21       -2.77389  -0.00012  -0.01077   0.00001  -0.01077  -2.78465
   D22        0.34313   0.00002  -0.01039   0.00037  -0.01002   0.33312
   D23        0.32430  -0.00002  -0.00808  -0.00091  -0.00899   0.31531
   D24       -2.84187   0.00012  -0.00770  -0.00055  -0.00824  -2.85011
   D25       -0.03156   0.00007  -0.00040   0.00108   0.00069  -0.03087
   D26        3.11551   0.00011   0.00036   0.00069   0.00105   3.11655
   D27        3.10408  -0.00008   0.00103   0.00146   0.00249   3.10657
   D28       -0.03204  -0.00004   0.00178   0.00108   0.00285  -0.02919
   D29        2.58224  -0.00005   0.01447  -0.00126   0.01321   2.59545
   D30       -0.55349   0.00010   0.01308  -0.00164   0.01143  -0.54205
   D31       -0.48626   0.00196  -0.01313   0.00226  -0.01086  -0.49712
   D32       -3.08262   0.00105   0.00140  -0.00048   0.00092  -3.08170
   D33        0.06792   0.00125  -0.00056   0.00222   0.00167   0.06958
   D34        2.25872   0.00009  -0.00488   0.00147  -0.00341   2.25531
   D35       -0.85618   0.00007  -0.00635  -0.00001  -0.00635  -0.86254
   D36       -0.89001  -0.00007  -0.00333  -0.00067  -0.00400  -0.89401
   D37        2.27828  -0.00010  -0.00479  -0.00215  -0.00694   2.27133
   D38       -0.88256   0.00053  -0.00076  -0.00070  -0.00146  -0.88402
   D39        2.26774   0.00072  -0.00266   0.00192  -0.00075   2.26699
   D40       -3.09572  -0.00003  -0.00174  -0.00184  -0.00358  -3.09929
   D41        0.03457  -0.00003  -0.00154  -0.00158  -0.00312   0.03146
   D42        0.01964   0.00000  -0.00029  -0.00038  -0.00067   0.01896
   D43       -3.13326   0.00000  -0.00009  -0.00012  -0.00021  -3.13347
   D44        3.10138   0.00003   0.00205   0.00177   0.00382   3.10520
   D45       -0.04844   0.00003   0.00213   0.00168   0.00381  -0.04463
   D46       -0.01424   0.00000   0.00064   0.00034   0.00098  -0.01326
   D47        3.11913   0.00000   0.00072   0.00025   0.00097   3.12010
   D48       -0.01342   0.00000  -0.00015   0.00011  -0.00004  -0.01346
   D49        3.12757  -0.00000   0.00011   0.00024   0.00035   3.12792
   D50        3.13949   0.00000  -0.00035  -0.00015  -0.00050   3.13898
   D51       -0.00271  -0.00000  -0.00009  -0.00002  -0.00011  -0.00283
   D52        0.00259  -0.00000  -0.00055  -0.00003  -0.00057   0.00202
   D53        3.13621   0.00000  -0.00049  -0.00030  -0.00078   3.13543
   D54       -3.13072  -0.00001  -0.00063   0.00007  -0.00056  -3.13127
   D55        0.00291  -0.00000  -0.00057  -0.00020  -0.00077   0.00214
   D56        0.00139  -0.00000   0.00025   0.00022   0.00046   0.00185
   D57       -3.13343  -0.00001   0.00020   0.00013   0.00033  -3.13310
   D58       -3.13960   0.00000  -0.00001   0.00009   0.00008  -3.13952
   D59        0.00877  -0.00000  -0.00006  -0.00000  -0.00006   0.00871
   D60        0.00399   0.00001   0.00009  -0.00026  -0.00016   0.00383
   D61        3.13880   0.00001   0.00014  -0.00017  -0.00003   3.13877
   D62       -3.12959   0.00000   0.00003   0.00002   0.00005  -3.12954
   D63        0.00522   0.00000   0.00008   0.00010   0.00018   0.00540
   D64       -0.01743  -0.00003  -0.00214  -0.00065  -0.00279  -0.02022
   D65       -3.09957  -0.00032  -0.00806   0.00078  -0.00728  -3.10685
   D66       -3.14005   0.00006   0.00026  -0.00066  -0.00040  -3.14046
   D67        0.06100  -0.00023  -0.00566   0.00076  -0.00489   0.05610
   D68        0.01833  -0.00003   0.00036  -0.00021   0.00015   0.01848
   D69       -3.12614   0.00007   0.00219  -0.00054   0.00165  -3.12450
   D70        3.14100  -0.00012  -0.00203  -0.00020  -0.00223   3.13877
   D71       -0.00347  -0.00002  -0.00021  -0.00053  -0.00074  -0.00421
   D72        0.00108   0.00006   0.00048   0.00099   0.00147   0.00255
   D73        3.12348  -0.00014  -0.00429   0.00297  -0.00132   3.12216
   D74        3.08633   0.00036   0.00591  -0.00031   0.00560   3.09193
   D75       -0.07445   0.00016   0.00114   0.00167   0.00281  -0.07164
   D76       -0.56885  -0.00031  -0.02927   0.00608  -0.02320  -0.59204
   D77        2.63129  -0.00061  -0.03503   0.00746  -0.02757   2.60372
   D78        0.01500  -0.00002   0.00302  -0.00047   0.00254   0.01754
   D79        3.13522  -0.00011  -0.00188   0.00078  -0.00109   3.13413
   D80       -3.10750   0.00018   0.00776  -0.00244   0.00531  -3.10219
   D81        0.01272   0.00009   0.00287  -0.00119   0.00168   0.01440
   D82       -0.01418  -0.00004  -0.00470  -0.00038  -0.00508  -0.01925
   D83        3.12072  -0.00006  -0.00976  -0.00299  -0.01275   3.10797
   D84       -3.13429   0.00005   0.00021  -0.00164  -0.00143  -3.13572
   D85        0.00061   0.00003  -0.00485  -0.00425  -0.00910  -0.00850
   D86       -0.00250   0.00006   0.00301   0.00072   0.00373   0.00123
   D87       -3.14120  -0.00004   0.00118   0.00105   0.00223  -3.13897
   D88       -3.13747   0.00008   0.00803   0.00331   0.01135  -3.12613
   D89        0.00701  -0.00002   0.00620   0.00364   0.00985   0.01686
   D90        0.00945  -0.00002   0.06119   0.00740   0.06859   0.07805
   D91        2.11287  -0.00002   0.06400   0.00782   0.07183   2.18470
   D92       -2.09158   0.00005   0.06516   0.00923   0.07439  -2.01719
   D93       -3.13901  -0.00003   0.05600   0.00471   0.06071  -3.07830
   D94       -1.03559  -0.00004   0.05881   0.00514   0.06395  -0.97164
   D95        1.04314   0.00003   0.05997   0.00654   0.06651   1.10965
         Item               Value     Threshold  Converged?
 Maximum Force            0.001964     0.000450     NO 
 RMS     Force            0.000263     0.000300     YES
 Maximum Displacement     0.124912     0.001800     NO 
 RMS     Displacement     0.026312     0.001200     NO 
 Predicted change in Energy=-1.032439D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.339946   -2.968662    2.170845
      2          6           0       -2.694732   -2.687382    2.309351
      3          6           0       -3.370481   -2.014311    1.299389
      4          6           0       -2.718392   -1.601810    0.136755
      5          6           0       -1.354344   -1.865753    0.043826
      6          6           0       -0.661202   -2.555322    1.030222
      7          1           0       -0.805872   -3.506298    2.946629
      8          1           0       -3.227219   -3.002649    3.200174
      9          1           0       -4.428877   -1.797541    1.388819
     10          1           0        0.395211   -2.765496    0.918703
     11         53           0       -0.211969   -1.208026   -1.652112
     12          6           0       -3.520279   -0.937489   -0.988402
     13          8           0       -2.970441   -0.965515   -2.117792
     14          8           0       -4.630176   -0.465301   -0.690935
     15          6           0        1.835746   -0.726822   -1.276191
     16          6           0        2.329235   -0.279861   -0.111693
     17          6           0        3.788393    0.065187   -0.115540
     18          6           0        4.241798    1.298317    0.366067
     19          6           0        4.724871   -0.835648   -0.630574
     20          6           0        5.590103    1.628419    0.312135
     21          1           0        3.530935    2.007584    0.776590
     22          6           0        6.076324   -0.507746   -0.678410
     23          1           0        4.387802   -1.802415   -0.988149
     24          6           0        6.513915    0.725968   -0.209574
     25          1           0        5.920995    2.594397    0.678776
     26          1           0        6.788414   -1.222913   -1.076558
     27          1           0        7.567425    0.981934   -0.243815
     28          6           0        0.047972    1.910966    0.175724
     29          6           0        0.114698    0.955602    1.189679
     30          6           0       -0.976135    0.784450    2.038394
     31          6           0       -2.119386    1.558468    1.870825
     32          6           0       -2.210759    2.500565    0.847811
     33          6           0       -1.106348    2.661800    0.006284
     34          1           0        0.889469    2.054628   -0.493544
     35          1           0       -0.946561    0.033046    2.820449
     36          1           0       -2.962906    1.406629    2.537330
     37          1           0       -1.149409    3.390755   -0.797684
     38         16           0        1.574714   -0.013675    1.508389
     39          6           0       -3.460603    3.310733    0.634899
     40          1           0       -4.199801    3.109951    1.413491
     41          1           0       -3.241138    4.382371    0.638781
     42          1           0       -3.916685    3.074421   -0.331570
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390593   0.000000
     3  C    2.406926   1.389131   0.000000
     4  C    2.811746   2.428826   1.395383   0.000000
     5  C    2.396002   2.757593   2.379773   1.392455   0.000000
     6  C    1.390167   2.406004   2.775849   2.437108   1.388858
     7  H    1.084494   2.155119   3.393618   3.896177   3.379123
     8  H    2.149993   1.084666   2.147166   3.406727   3.842230
     9  H    3.394788   2.155564   1.084061   2.128786   3.356548
    10  H    2.149397   3.389359   3.858709   3.414693   2.153111
    11  I    4.357428   4.903652   4.397460   3.104395   2.147983
    12  C    4.342851   3.823457   2.532977   1.533077   2.572634
    13  O    5.006348   4.758197   3.596822   2.356138   2.845135
    14  O    5.028142   4.205390   2.819158   2.373109   3.637612
    15  C    5.195471   6.101241   5.949457   4.847906   3.635420
    16  C    5.089452   6.074361   6.122600   5.223774   4.013476
    17  C    6.382136   7.449003   7.587873   6.721665   5.495604
    18  C    7.253978   8.232716   8.354124   7.543711   6.436768
    19  C    7.012825   8.192838   8.405280   7.521833   6.202644
    20  C    8.521358   9.552670   9.722974   8.916066   7.778597
    21  H    7.101581   7.946760   8.004905   7.245081   6.277390
    22  C    8.317176   9.518874   9.768498   8.899916   7.588190
    23  H    6.644282   7.862504   8.091273   7.197476   5.834486
    24  C    8.999990  10.138793  10.367612   9.527539   8.287987
    25  H    9.267964  10.236539  10.390230   9.619821   8.557257
    26  H    8.925442  10.175417  10.463010   9.591405   8.244574
    27  H   10.038877  11.193499  11.445382  10.612191   9.369633
    28  C    5.451385   5.763644   5.325058   4.471452   4.030818
    29  C    4.298666   4.734755   4.580273   3.959218   3.380992
    30  C    3.773030   3.883377   3.756606   3.513677   3.338400
    31  C    4.603525   4.307037   3.828384   3.654198   3.955819
    32  C    5.693960   5.411573   4.683266   4.194374   4.521567
    33  C    6.036720   6.036624   5.353918   4.560053   4.534495
    34  H    6.107593   6.571862   6.157763   5.175275   4.548939
    35  H    3.096286   3.273843   3.518619   3.607541   3.388415
    36  H    4.680970   4.109114   3.660799   3.856586   4.417411
    37  H    7.020730   6.998960   6.208511   5.316069   5.327383
    38  S    4.203099   5.100826   5.338650   4.778526   3.762249
    39  C    6.803464   6.274371   5.367100   4.993206   5.619760
    40  H    6.760317   6.056143   5.192191   5.101502   5.893236
    41  H    7.745930   7.284969   6.432003   6.027911   6.553855
    42  H    7.029973   6.454922   5.371551   4.849988   5.577799
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144272   0.000000
     8  H    3.390167   2.486135   0.000000
     9  H    3.859818   4.297998   2.485413   0.000000
    10  H    1.082875   2.470601   4.287581   4.942648   0.000000
    11  I    3.035117   5.175248   5.988079   5.232313   3.066508
    12  C    3.855716   5.426900   4.679203   2.686339   4.723316
    13  O    4.215455   6.065418   5.700581   3.887881   4.877279
    14  O    4.804511   6.091374   4.852542   2.478056   5.756418
    15  C    3.859754   5.704019   7.130978   6.891604   3.323987
    16  C    3.927392   5.439865   7.018278   7.087098   3.313691
    17  C    5.289493   6.575686   8.344123   8.558994   4.538294
    18  C    6.271447   7.431191   9.072854   9.263421   5.622830
    19  C    5.892819   7.107593   9.088799   9.423072   4.987037
    20  C    7.556332   8.614776  10.369799  10.643139   6.830909
    21  H    6.201488   7.343014   8.754932   8.843778   5.712728
    22  C    7.246120   8.336476  10.383827  10.784074   6.318485
    23  H    5.489366   6.734980   8.773321   9.131475   4.528179
    24  C    7.986630   9.025130  10.973543  11.343176   7.134555
    25  H    8.364714   9.360148  11.016996  11.265573   7.701968
    26  H    7.855611   8.892304  11.034981  11.499387   6.872676
    27  H    9.046859  10.021740  12.010924  12.421845   8.175289
    28  C    4.602263   6.144405   6.634590   5.938585   4.747830
    29  C    3.599172   4.882917   5.556821   5.316346   3.741482
    30  C    3.502809   4.389123   4.556230   4.360052   3.966915
    31  C    4.444792   5.341771   4.878345   4.102301   5.091797
    32  C    5.291162   6.516222   6.070599   4.866873   5.876011
    33  C    5.335257   6.839689   6.839957   5.730298   5.704624
    34  H    5.096869   6.755210   7.494446   6.831346   5.047012
    35  H    3.160062   3.544385   3.815892   4.186542   3.639894
    36  H    4.823512   5.381187   4.466650   3.706056   5.594956
    37  H    6.239824   7.855395   7.821495   6.515682   6.575048
    38  S    3.418762   4.464766   5.903784   6.264151   3.051471
    39  C    6.511799   7.672262   6.818644   5.253610   7.201973
    40  H    6.690582   7.592365   6.442207   4.912897   7.475281
    41  H    7.412211   8.572501   7.816614   6.337554   8.024549
    42  H    6.644295   7.983083   7.062533   5.192119   7.366157
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.385058   0.000000
    13  O    2.807995   1.256435   0.000000
    14  O    4.582145   1.242304   2.245185   0.000000
    15  C    2.136823   5.367886   4.885151   6.497620   0.000000
    16  C    3.113214   5.951294   5.707987   6.985937   1.341402
    17  C    4.470461   7.428589   7.124128   8.454869   2.405664
    18  C    5.494620   8.190437   7.956814   9.107114   3.547857
    19  C    5.055156   8.253540   7.838783   9.362570   2.962383
    20  C    6.750387   9.553761   9.269086  10.480645   4.707987
    21  H    5.499824   7.842721   7.712629   8.652891   3.816353
    22  C    6.401650   9.611221   9.171987  10.706592   4.288105
    23  H    4.685301   7.955240   7.491344   9.121412   2.784396
    24  C    7.145542  10.200917   9.821172  11.217914   5.013336
    25  H    7.583186  10.217209   9.977545  11.070911   5.616195
    26  H    7.024019  10.313020   9.817620  11.450191   4.981454
    27  H    8.203548  11.277224  10.878923  12.291293   6.069415
    28  C    3.624454   4.711825   4.758695   5.318159   3.501731
    29  C    3.586611   4.641217   4.914076   5.298067   3.445732
    30  C    4.263067   4.312683   4.930873   4.728967   4.601857
    31  C    4.868553   4.045674   4.796233   4.118534   5.547010
    32  C    4.898818   4.111780   4.624460   4.125249   5.594784
    33  C    4.304154   4.446498   4.598256   4.762587   4.667271
    34  H    3.633229   5.351964   5.163172   6.070872   3.040466
    35  H    4.699328   4.698223   5.429497   5.113432   5.010098
    36  H    5.652920   4.270403   5.224680   4.087249   6.490117
    37  H    4.770495   4.938734   4.902645   5.195796   5.108283
    38  S    3.821973   5.748596   5.891827   6.598610   2.886277
    39  C    6.016912   4.548193   5.109194   4.169433   6.928595
    40  H    6.629151   4.755271   5.530886   4.170882   7.640879
    41  H    6.758446   5.570148   6.022612   5.215121   7.452900
    42  H    5.814474   4.084604   4.517417   3.628753   6.959326
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499405   0.000000
    18  C    2.525232   1.399333   0.000000
    19  C    2.513406   1.397768   2.404258   0.000000
    20  C    3.801897   2.423378   1.389173   2.776500   0.000000
    21  H    2.732313   2.152925   1.084857   3.389625   2.144681
    22  C    3.796548   2.424810   2.778180   1.391486   2.404328
    23  H    2.706298   2.146782   3.386703   1.084488   3.860944
    24  C    4.304976   2.806055   2.412771   2.411755   1.392849
    25  H    4.667648   3.402328   2.144135   3.861388   1.084909
    26  H    4.658819   3.403363   3.863033   2.146412   3.390356
    27  H    5.389640   3.890754   3.395858   3.396071   2.153329
    28  C    3.175924   4.181207   4.242611   5.483374   5.551005
    29  C    2.850282   3.999059   4.222409   5.270255   5.585949
    30  C    4.084251   5.278020   5.503414   6.499968   6.841618
    31  C    5.205771   6.409164   6.541914   7.670244   7.865788
    32  C    5.409525   6.545910   6.581259   7.837022   7.867721
    33  C    4.524436   5.542178   5.530931   6.829411   6.782616
    34  H    2.769219   3.536174   3.542464   4.804455   4.788187
    35  H    4.407517   5.571432   5.877412   6.695471   7.180866
    36  H    6.153725   7.376804   7.525548   8.611930   8.840512
    37  H    5.103426   5.992212   5.898959   7.238617   7.053974
    38  S    1.806882   2.746586   3.184267   3.895419   4.500094
    39  C    6.853611   7.977761   7.965493   9.262607   9.211387
    40  H    7.513010   8.684455   8.697109   9.969740   9.962436
    41  H    7.302648   8.283803   8.098154   9.607096   9.256445
    42  H    7.093029   8.274684   8.378669   9.489707   9.637650
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863019   0.000000
    23  H    4.285396   2.150165   0.000000
    24  C    3.393115   1.390447   3.394003   0.000000
    25  H    2.462987   3.389598   4.945834   2.152149   0.000000
    26  H    4.947872   1.084923   2.471148   2.150615   4.290159
    27  H    4.287941   2.152070   4.291461   1.084700   2.482325
    28  C    3.535733   6.551393   5.829059   6.584914   5.934016
    29  C    3.598330   6.416551   5.532541   6.554435   6.054730
    30  C    4.837550   7.667332   6.680094   7.820335   7.259124
    31  C    5.772796   8.828222   7.862109   8.919361   8.194014
    32  C    5.763259   8.947348   8.088721   8.965891   8.134052
    33  C    4.746132   7.880712   7.148693   7.865269   7.059770
    34  H    2.931347   5.788213   5.230655   5.786223   5.194415
    35  H    5.303219   7.864820   6.806598   8.082072   7.636139
    36  H    6.755096   9.783328   8.761272   9.890345   9.153618
    37  H    5.128071   8.211197   7.593813   8.134709   7.266687
    38  S    2.906513   5.028984   4.164824   5.281493   5.136191
    39  C    7.113359  10.356570   9.506631  10.338528   9.409009
    40  H    7.834866  11.093355  10.180675  11.095108  10.160518
    41  H    7.177714  10.604874   9.954859  10.452275   9.335049
    42  H    7.604814  10.621321   9.652934  10.692405   9.901069
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482271   0.000000
    28  C    7.538101   7.588234   0.000000
    29  C    7.377007   7.589383   1.394732   0.000000
    30  C    8.603526   8.845332   2.405696   1.392669   0.000000
    31  C    9.786319   9.931686   2.773997   2.412165   1.390757
    32  C    9.927366   9.955439   2.429237   2.812745   2.426280
    33  C    8.865146   8.838486   1.387414   2.408836   2.769633
    34  H    6.773458   6.768171   1.084747   2.154383   3.391834
    35  H    8.751796   9.098245   3.392676   2.153321   1.084939
    36  H   10.726739  10.899679   3.859653   3.389873   2.140865
    37  H    9.185463   9.060484   2.137994   3.387853   3.855669
    38  S    5.943641   6.322502   2.794849   1.781213   2.724838
    39  C   11.336904  11.305434   3.805297   4.317083   3.811100
    40  H   12.071243  12.072395   4.584016   4.827651   4.023739
    41  H   11.616949  11.365165   4.140110   4.827823   4.475956
    42  H   11.559465  11.673516   4.162869   4.801629   4.416733
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393720   0.000000
    33  C    2.391673   1.397815   0.000000
    34  H    3.858707   3.407272   2.145174   0.000000
    35  H    2.145743   3.402668   3.854271   4.294223   0.000000
    36  H    1.085730   2.148697   3.380600   4.944380   2.456122
    37  H    3.379212   2.150943   1.086091   2.456574   4.940267
    38  S    4.031051   4.592121   4.074627   2.958914   2.842625
    39  C    2.529192   1.504598   2.521664   4.666295   4.673357
    40  H    2.635220   2.155837   3.427903   5.536348   4.693660
    41  H    3.278825   2.155590   2.813849   4.874676   5.379720
    42  H    3.221637   2.151844   2.860488   4.915824   5.292147
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283438   0.000000
    38  S    4.864770   4.932440   0.000000
    39  C    2.737254   2.720352   6.096647   0.000000
    40  H    2.386258   3.777967   6.565902   1.092214   0.000000
    41  H    3.540754   2.724347   6.578288   1.093886   1.771514
    42  H    3.452798   2.824030   6.563326   1.094493   1.768235
                   41         42
    41  H    0.000000
    42  H    1.763143   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.777245   -1.477536    2.965915
      2          6           0       -3.101862   -1.065506    2.869128
      3          6           0       -3.657451   -0.802371    1.623429
      4          6           0       -2.912442   -0.935985    0.451165
      5          6           0       -1.579047   -1.314701    0.583683
      6          6           0       -1.006712   -1.603583    1.815717
      7          1           0       -1.337641   -1.699626    3.932120
      8          1           0       -3.705260   -0.959985    3.764269
      9          1           0       -4.691683   -0.490674    1.531782
     10          1           0        0.027267   -1.917895    1.884376
     11         53           0       -0.296678   -1.472456   -1.132264
     12          6           0       -3.588773   -0.717425   -0.907191
     13          8           0       -2.991337   -1.233097   -1.884832
     14          8           0       -4.658376   -0.085570   -0.912710
     15          6           0        1.768830   -1.033482   -0.805171
     16          6           0        2.248747   -0.197536    0.127692
     17          6           0        3.733756    0.009069    0.111001
     18          6           0        4.285587    1.294991    0.106657
     19          6           0        4.598215   -1.088585    0.070758
     20          6           0        5.661316    1.476150    0.040665
     21          1           0        3.631024    2.159271    0.145150
     22          6           0        5.976560   -0.907243    0.011477
     23          1           0        4.182912   -2.090132    0.094027
     24          6           0        6.513343    0.375292   -0.006120
     25          1           0        6.069969    2.481038    0.025492
     26          1           0        6.631158   -1.772082   -0.013265
     27          1           0        7.587707    0.518193   -0.049678
     28          6           0        0.188672    2.088030   -0.658930
     29          6           0        0.110407    1.613172    0.650139
     30          6           0       -1.031336    1.874796    1.403467
     31          6           0       -2.081509    2.599975    0.850788
     32          6           0       -2.028642    3.060910   -0.463442
     33          6           0       -0.874748    2.792080   -1.205160
     34          1           0        1.071307    1.891050   -1.257955
     35          1           0       -1.114921    1.496857    2.417010
     36          1           0       -2.966847    2.788527    1.450318
     37          1           0       -0.805782    3.141760   -2.231104
     38         16           0        1.448498    0.746304    1.444351
     39          6           0       -3.178942    3.808939   -1.080756
     40          1           0       -3.970880    3.989679   -0.350620
     41          1           0       -2.853083    4.774235   -1.479009
     42          1           0       -3.609907    3.241688   -1.911665
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2618421           0.1130942           0.1020223
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.7432570896 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.7063039348 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.7009215031 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.56D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999955   -0.009493   -0.000774    0.000466 Ang=  -1.09 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38363328.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.09D-14 for   1452.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.13D-15 for   2649    414.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.03D-14 for   1452.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.01D-15 for   3071   2353.
 Error on total polarization charges =  0.06460
 SCF Done:  E(RwB97XD) =  -8316.25177084     A.U. after   15 cycles
            NFock= 15  Conv=0.44D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.38
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000012502    0.000012044    0.000009262
      2        6          -0.000002964    0.000016289   -0.000000696
      3        6           0.000005223    0.000034197   -0.000002678
      4        6          -0.000063677   -0.000138224   -0.000072186
      5        6           0.000026839   -0.000004204    0.000007588
      6        6          -0.000017833    0.000051331   -0.000107499
      7        1          -0.000004640   -0.000001480    0.000004163
      8        1           0.000003405    0.000005108    0.000013141
      9        1           0.000007965    0.000000351    0.000002227
     10        1          -0.000008012   -0.000015879   -0.000012505
     11       53           0.000059288   -0.000040097    0.000203991
     12        6           0.000033652    0.000045129   -0.000006194
     13        8           0.000066130   -0.000017592   -0.000035901
     14        8          -0.000067552    0.000034235    0.000070236
     15        6          -0.000029485    0.000021598   -0.000190905
     16        6           0.000003822   -0.000052074    0.000061598
     17        6          -0.000024110    0.000052381    0.000023013
     18        6           0.000035101    0.000000464   -0.000002226
     19        6          -0.000008882    0.000009171   -0.000015745
     20        6           0.000002504    0.000008486   -0.000006127
     21        1           0.000009142   -0.000011411   -0.000003815
     22        6           0.000003207   -0.000009112    0.000000260
     23        1           0.000000576    0.000000250    0.000013567
     24        6           0.000001368    0.000008770   -0.000000245
     25        1           0.000003266    0.000009848   -0.000005271
     26        1           0.000002557    0.000003113   -0.000009016
     27        1           0.000002186    0.000001309   -0.000000528
     28        6          -0.000058797    0.000073441   -0.000075184
     29        6          -0.000046071    0.000017268    0.000112379
     30        6           0.000172448    0.000111234    0.000068347
     31        6          -0.000039832    0.000050824   -0.000040273
     32        6          -0.000182536   -0.000220950   -0.000026023
     33        6           0.000094743    0.000033471   -0.000021553
     34        1          -0.000022512   -0.000009621   -0.000010787
     35        1          -0.000012809   -0.000065174   -0.000022869
     36        1          -0.000007266   -0.000044299   -0.000049431
     37        1          -0.000024377   -0.000036951   -0.000049649
     38       16           0.000009350   -0.000029817    0.000135345
     39        6          -0.000103595   -0.000212943    0.000097707
     40        1           0.000062559    0.000077548   -0.000025967
     41        1           0.000043828    0.000139123   -0.000027459
     42        1           0.000088290    0.000092845   -0.000002092
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000220950 RMS     0.000062212

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000493925 RMS     0.000060908
 Search for a local minimum.
 Step number  46 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41   42
                                                     43   44   45   46
 DE=  4.29D-07 DEPred=-1.03D-05 R=-4.16D-02
 Trust test=-4.16D-02 RLast= 1.75D-01 DXMaxT set to 5.00D-02
 ITU= -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1
 ITU=  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1
 ITU=  0 -1  1  0  1  0
     Eigenvalues ---    0.00000   0.00212   0.00558   0.00718   0.01074
     Eigenvalues ---    0.01429   0.01516   0.01714   0.01728   0.01761
     Eigenvalues ---    0.01794   0.01853   0.01887   0.01930   0.02069
     Eigenvalues ---    0.02107   0.02225   0.02322   0.02358   0.02427
     Eigenvalues ---    0.02496   0.02542   0.02597   0.02669   0.02723
     Eigenvalues ---    0.02759   0.02813   0.02870   0.02896   0.02935
     Eigenvalues ---    0.02960   0.03534   0.04149   0.05562   0.05899
     Eigenvalues ---    0.06299   0.07459   0.10545   0.10691   0.11052
     Eigenvalues ---    0.11140   0.11166   0.11360   0.11583   0.11782
     Eigenvalues ---    0.12104   0.12160   0.12182   0.12232   0.12273
     Eigenvalues ---    0.12466   0.12472   0.12698   0.13268   0.14265
     Eigenvalues ---    0.14726   0.16340   0.16585   0.17554   0.18540
     Eigenvalues ---    0.18711   0.18752   0.19263   0.19334   0.19473
     Eigenvalues ---    0.19507   0.19707   0.19956   0.20197   0.21097
     Eigenvalues ---    0.22012   0.23416   0.24456   0.26014   0.27589
     Eigenvalues ---    0.28215   0.28753   0.30316   0.32294   0.32766
     Eigenvalues ---    0.32951   0.33727   0.34275   0.34820   0.35698
     Eigenvalues ---    0.36001   0.36027   0.36092   0.36102   0.36170
     Eigenvalues ---    0.36239   0.36267   0.36285   0.36310   0.36435
     Eigenvalues ---    0.36472   0.37131   0.37815   0.39891   0.41467
     Eigenvalues ---    0.42238   0.42532   0.42611   0.42785   0.47293
     Eigenvalues ---    0.47448   0.47641   0.47783   0.48029   0.48237
     Eigenvalues ---    0.50795   0.51631   0.51719   0.54146   0.55248
     Eigenvalues ---    0.64046   0.75965   0.79113   0.95684   3.75316
 Eigenvalue     1 is   3.63D-07 Eigenvector:
                          D94       D95       D93       D91       D92
   1                   -0.40671  -0.40463  -0.40325  -0.38609  -0.38402
                          D90       D22       D24       D73       D38
   1                   -0.38264   0.07292   0.07062   0.06833  -0.05818
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    46   45   44   43   42   41   40   39   38   37
 RFO step:  Lambda=-1.24837921D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 RFO-DIIS uses    5 points instead of   10
 EnCoef did     6 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.13796    0.49351    0.00000    0.36854    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.03696593 RMS(Int)=  0.00069740
 Iteration  2 RMS(Cart)=  0.00079135 RMS(Int)=  0.00000826
 Iteration  3 RMS(Cart)=  0.00000085 RMS(Int)=  0.00000824
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62784   0.00001   0.00002   0.00006   0.00009   2.62793
    R2        2.62704   0.00002   0.00012  -0.00018  -0.00007   2.62697
    R3        2.04940   0.00000  -0.00000  -0.00002  -0.00002   2.04938
    R4        2.62508  -0.00000   0.00006   0.00046   0.00052   2.62560
    R5        2.04972   0.00001   0.00003  -0.00000   0.00002   2.04975
    R6        2.63689  -0.00002   0.00005  -0.00079  -0.00073   2.63616
    R7        2.04858  -0.00001  -0.00002  -0.00008  -0.00010   2.04848
    R8        2.63136   0.00001  -0.00002  -0.00083  -0.00086   2.63050
    R9        2.89709  -0.00001  -0.00001   0.00028   0.00027   2.89736
   R10        2.62456  -0.00012  -0.00027  -0.00046  -0.00074   2.62382
   R11        4.05910  -0.00010   0.00025  -0.00633  -0.00608   4.05302
   R12        2.04634  -0.00000  -0.00001   0.00023   0.00022   2.04655
   R13        4.03801  -0.00002  -0.00030   0.00659   0.00630   4.04431
   R14        2.37432   0.00006  -0.00003   0.00063   0.00061   2.37493
   R15        2.34762   0.00009   0.00021  -0.00032  -0.00012   2.34750
   R16        2.53488   0.00011   0.00009   0.00179   0.00188   2.53676
   R17        2.83346   0.00004  -0.00017   0.00113   0.00097   2.83443
   R18        3.41451   0.00009  -0.00017   0.00217   0.00200   3.41651
   R19        2.64436   0.00001  -0.00003   0.00005   0.00002   2.64438
   R20        2.64140   0.00000   0.00016   0.00003   0.00019   2.64158
   R21        2.62516   0.00001   0.00006  -0.00002   0.00004   2.62520
   R22        2.05008  -0.00002  -0.00008  -0.00002  -0.00010   2.04998
   R23        2.62953   0.00000  -0.00007   0.00019   0.00012   2.62964
   R24        2.04939  -0.00000  -0.00002  -0.00008  -0.00010   2.04929
   R25        2.63210   0.00000  -0.00005   0.00024   0.00019   2.63230
   R26        2.05018   0.00001   0.00002   0.00003   0.00004   2.05022
   R27        2.62756   0.00000   0.00007  -0.00024  -0.00017   2.62740
   R28        2.05021   0.00000   0.00000   0.00006   0.00007   2.05027
   R29        2.04979   0.00000  -0.00000   0.00004   0.00004   2.04982
   R30        2.63566   0.00008   0.00027  -0.00169  -0.00142   2.63424
   R31        2.62183  -0.00007  -0.00049   0.00225   0.00176   2.62359
   R32        2.04987  -0.00001  -0.00009  -0.00030  -0.00039   2.04948
   R33        2.63176  -0.00007  -0.00038   0.00186   0.00148   2.63324
   R34        3.36601   0.00003   0.00047   0.00075   0.00122   3.36722
   R35        2.62815   0.00007   0.00044  -0.00159  -0.00115   2.62700
   R36        2.05024   0.00003  -0.00004   0.00063   0.00059   2.05083
   R37        2.63375  -0.00003  -0.00024   0.00163   0.00139   2.63514
   R38        2.05173  -0.00002  -0.00002   0.00001  -0.00001   2.05172
   R39        2.64149   0.00005   0.00031  -0.00137  -0.00106   2.64043
   R40        2.84328  -0.00003   0.00003  -0.00042  -0.00039   2.84289
   R41        2.05241   0.00001   0.00005  -0.00027  -0.00022   2.05219
   R42        2.06399  -0.00007  -0.00022  -0.00058  -0.00080   2.06318
   R43        2.06714   0.00015   0.00043   0.00125   0.00168   2.06882
   R44        2.06829  -0.00006  -0.00023  -0.00057  -0.00079   2.06750
    A1        2.09123   0.00001  -0.00001  -0.00061  -0.00064   2.09059
    A2        2.10460  -0.00001  -0.00006   0.00013   0.00007   2.10467
    A3        2.08736   0.00000   0.00007   0.00048   0.00056   2.08792
    A4        2.09384  -0.00000   0.00001   0.00058   0.00058   2.09442
    A5        2.09589  -0.00000  -0.00006  -0.00042  -0.00048   2.09541
    A6        2.09340   0.00001   0.00005  -0.00019  -0.00014   2.09326
    A7        2.11962  -0.00002  -0.00006  -0.00016  -0.00024   2.11938
    A8        2.10813   0.00001  -0.00005   0.00000  -0.00004   2.10809
    A9        2.05542   0.00001   0.00011   0.00014   0.00026   2.05569
   A10        2.04582  -0.00000  -0.00006  -0.00112  -0.00120   2.04462
   A11        2.08882   0.00002   0.00034   0.00154   0.00189   2.09071
   A12        2.14783  -0.00002  -0.00027  -0.00042  -0.00068   2.14715
   A13        2.13602   0.00004   0.00015   0.00159   0.00171   2.13773
   A14        2.11255  -0.00006  -0.00024   0.00422   0.00398   2.11653
   A15        2.03461   0.00002   0.00008  -0.00578  -0.00569   2.02892
   A16        2.07909  -0.00002  -0.00006  -0.00084  -0.00093   2.07816
   A17        2.09798   0.00002   0.00006   0.00309   0.00316   2.10114
   A18        2.10610   0.00001   0.00000  -0.00225  -0.00224   2.10386
   A19        2.02607   0.00049   0.00375  -0.00629  -0.00253   2.02354
   A20        2.00550  -0.00003  -0.00021   0.00044   0.00022   2.00572
   A21        2.04460  -0.00004  -0.00045  -0.00034  -0.00079   2.04381
   A22        2.23279   0.00007   0.00065  -0.00026   0.00039   2.23318
   A23        2.18991   0.00010   0.00035  -0.00560  -0.00525   2.18465
   A24        2.01802  -0.00017  -0.00115  -0.00143  -0.00258   2.01545
   A25        2.31018   0.00005  -0.00126   0.00666   0.00541   2.31559
   A26        1.95495   0.00012   0.00243  -0.00527  -0.00283   1.95211
   A27        2.11440   0.00010   0.00027   0.00250   0.00278   2.11718
   A28        2.09975  -0.00008  -0.00022  -0.00200  -0.00222   2.09753
   A29        2.06879  -0.00003  -0.00012  -0.00044  -0.00056   2.06824
   A30        2.10659   0.00001   0.00004   0.00012   0.00016   2.10675
   A31        2.08755  -0.00001  -0.00008   0.00007  -0.00001   2.08754
   A32        2.08900  -0.00000   0.00004  -0.00021  -0.00017   2.08883
   A33        2.10773   0.00002   0.00008   0.00052   0.00060   2.10833
   A34        2.08034  -0.00001   0.00007  -0.00085  -0.00077   2.07957
   A35        2.09509  -0.00001  -0.00015   0.00032   0.00017   2.09526
   A36        2.09939  -0.00000   0.00004   0.00005   0.00009   2.09948
   A37        2.08803   0.00000  -0.00005   0.00015   0.00010   2.08813
   A38        2.09576  -0.00000   0.00001  -0.00020  -0.00019   2.09558
   A39        2.09804  -0.00000  -0.00001  -0.00033  -0.00034   2.09770
   A40        2.08834   0.00000   0.00004   0.00011   0.00015   2.08849
   A41        2.09678   0.00000  -0.00002   0.00022   0.00020   2.09697
   A42        2.08569  -0.00000  -0.00004   0.00006   0.00002   2.08571
   A43        2.09799   0.00000   0.00004   0.00004   0.00008   2.09807
   A44        2.09948  -0.00000  -0.00000  -0.00010  -0.00010   2.09938
   A45        2.09357   0.00000  -0.00012   0.00096   0.00084   2.09441
   A46        2.09687   0.00001   0.00012   0.00021   0.00033   2.09720
   A47        2.09255  -0.00001   0.00001  -0.00114  -0.00113   2.09142
   A48        2.08259   0.00001   0.00004  -0.00158  -0.00155   2.08105
   A49        2.14366   0.00002  -0.00080   0.00582   0.00503   2.14868
   A50        2.05568  -0.00002   0.00077  -0.00404  -0.00326   2.05242
   A51        2.09676  -0.00000   0.00014   0.00096   0.00107   2.09784
   A52        2.09792  -0.00001  -0.00034  -0.00010  -0.00047   2.09745
   A53        2.08830   0.00001   0.00020  -0.00112  -0.00095   2.08734
   A54        2.11593  -0.00001  -0.00023   0.00049   0.00027   2.11620
   A55        2.07928  -0.00000  -0.00007  -0.00026  -0.00034   2.07894
   A56        2.08770   0.00001   0.00030  -0.00036  -0.00006   2.08764
   A57        2.05790   0.00000   0.00002  -0.00106  -0.00105   2.05685
   A58        2.12035   0.00014   0.00178  -0.00381  -0.00206   2.11830
   A59        2.10484  -0.00014  -0.00178   0.00500   0.00320   2.10804
   A60        2.11930  -0.00000   0.00016   0.00029   0.00046   2.11975
   A61        2.07900   0.00000   0.00018  -0.00158  -0.00140   2.07760
   A62        2.08488  -0.00000  -0.00035   0.00129   0.00095   2.08583
   A63        1.83591  -0.00022  -0.00357   0.00509   0.00152   1.83743
   A64        1.94157   0.00006   0.00067   0.00367   0.00435   1.94592
   A65        1.93944  -0.00006  -0.00074  -0.00092  -0.00166   1.93777
   A66        1.93355   0.00000   0.00035  -0.00383  -0.00348   1.93007
   A67        1.88951  -0.00002  -0.00052  -0.00201  -0.00252   1.88699
   A68        1.88363   0.00006   0.00148   0.00103   0.00251   1.88615
   A69        1.87366  -0.00004  -0.00127   0.00208   0.00081   1.87447
    D1        0.01836   0.00001   0.00068   0.00642   0.00710   0.02546
    D2       -3.13521   0.00001   0.00054   0.00339   0.00394  -3.13127
    D3       -3.12591   0.00000   0.00044   0.00547   0.00590  -3.12001
    D4        0.00371   0.00001   0.00030   0.00244   0.00274   0.00645
    D5       -0.00098  -0.00000  -0.00060   0.00182   0.00122   0.00024
    D6        3.13481  -0.00000  -0.00093   0.00016  -0.00079   3.13402
    D7       -3.13992   0.00000  -0.00036   0.00277   0.00240  -3.13751
    D8       -0.00413   0.00000  -0.00069   0.00111   0.00040  -0.00373
    D9       -0.00496  -0.00000   0.00009  -0.00362  -0.00352  -0.00848
   D10        3.13011   0.00001  -0.00009  -0.00590  -0.00599   3.12412
   D11       -3.13460  -0.00001   0.00023  -0.00060  -0.00036  -3.13496
   D12        0.00047   0.00001   0.00005  -0.00288  -0.00283  -0.00236
   D13       -0.02503  -0.00001  -0.00091  -0.00724  -0.00815  -0.03318
   D14        3.07732   0.00005  -0.00056  -0.00745  -0.00801   3.06931
   D15        3.12289  -0.00002  -0.00073  -0.00502  -0.00575   3.11715
   D16       -0.05794   0.00004  -0.00038  -0.00524  -0.00562  -0.06355
   D17        0.04330   0.00002   0.00101   0.01593   0.01694   0.06025
   D18       -3.09396   0.00003   0.00322   0.00542   0.00862  -3.08533
   D19       -3.05761  -0.00004   0.00063   0.01610   0.01675  -3.04087
   D20        0.08831  -0.00003   0.00284   0.00560   0.00843   0.09674
   D21       -2.78465  -0.00004   0.00324  -0.01746  -0.01422  -2.79887
   D22        0.33312  -0.00001   0.00298  -0.02381  -0.02083   0.31229
   D23        0.31531   0.00002   0.00361  -0.01770  -0.01408   0.30122
   D24       -2.85011   0.00005   0.00336  -0.02405  -0.02070  -2.87081
   D25       -0.03087  -0.00001  -0.00027  -0.01342  -0.01369  -0.04456
   D26        3.11655  -0.00001   0.00007  -0.01177  -0.01170   3.10485
   D27        3.10657  -0.00002  -0.00239  -0.00333  -0.00574   3.10083
   D28       -0.02919  -0.00002  -0.00205  -0.00168  -0.00375  -0.03294
   D29        2.59545  -0.00012  -0.00440   0.01622   0.01182   2.60726
   D30       -0.54205  -0.00010  -0.00232   0.00629   0.00397  -0.53808
   D31       -0.49712   0.00003   0.00036  -0.00277  -0.00240  -0.49952
   D32       -3.08170   0.00019   0.00294  -0.01138  -0.00843  -3.09013
   D33        0.06958   0.00011  -0.00147  -0.00679  -0.00826   0.06132
   D34        2.25531  -0.00004  -0.00118  -0.01127  -0.01245   2.24286
   D35       -0.86254  -0.00001   0.00197  -0.01447  -0.01249  -0.87503
   D36       -0.89401   0.00002   0.00233  -0.01486  -0.01253  -0.90654
   D37        2.27133   0.00005   0.00549  -0.01806  -0.01258   2.25876
   D38       -0.88402   0.00018  -0.00327   0.02924   0.02598  -0.85805
   D39        2.26699   0.00011  -0.00755   0.03369   0.02614   2.29313
   D40       -3.09929   0.00004   0.00361  -0.00154   0.00207  -3.09722
   D41        0.03146   0.00003   0.00310  -0.00303   0.00007   0.03153
   D42        0.01896   0.00000   0.00051   0.00158   0.00209   0.02105
   D43       -3.13347  -0.00001   0.00000   0.00009   0.00009  -3.13338
   D44        3.10520  -0.00004  -0.00356   0.00207  -0.00149   3.10370
   D45       -0.04463  -0.00003  -0.00331   0.00204  -0.00127  -0.04590
   D46       -0.01326  -0.00000  -0.00049  -0.00109  -0.00158  -0.01485
   D47        3.12010   0.00000  -0.00024  -0.00112  -0.00136   3.11873
   D48       -0.01346  -0.00000  -0.00008  -0.00109  -0.00117  -0.01462
   D49        3.12792  -0.00001  -0.00039  -0.00126  -0.00165   3.12627
   D50        3.13898   0.00001   0.00043   0.00040   0.00083   3.13982
   D51       -0.00283   0.00000   0.00012   0.00023   0.00035  -0.00247
   D52        0.00202   0.00000   0.00004   0.00011   0.00014   0.00216
   D53        3.13543   0.00001   0.00051   0.00009   0.00060   3.13603
   D54       -3.13127  -0.00001  -0.00022   0.00014  -0.00008  -3.13135
   D55        0.00214   0.00000   0.00026   0.00012   0.00038   0.00252
   D56        0.00185  -0.00000  -0.00039   0.00007  -0.00032   0.00153
   D57       -3.13310  -0.00000  -0.00031   0.00003  -0.00027  -3.13337
   D58       -3.13952   0.00001  -0.00008   0.00024   0.00017  -3.13936
   D59        0.00871   0.00000   0.00001   0.00021   0.00021   0.00893
   D60        0.00383   0.00000   0.00041   0.00041   0.00082   0.00465
   D61        3.13877   0.00001   0.00033   0.00045   0.00078   3.13955
   D62       -3.12954  -0.00001  -0.00007   0.00044   0.00037  -3.12918
   D63        0.00540  -0.00000  -0.00015   0.00047   0.00032   0.00572
   D64       -0.02022   0.00002   0.00059   0.00716   0.00775  -0.01248
   D65       -3.10685  -0.00006   0.00004   0.00283   0.00286  -3.10399
   D66       -3.14046   0.00004   0.00018   0.00544   0.00561  -3.13484
   D67        0.05610  -0.00004  -0.00037   0.00111   0.00072   0.05683
   D68        0.01848  -0.00001  -0.00001   0.00040   0.00038   0.01886
   D69       -3.12450   0.00000  -0.00017   0.00270   0.00252  -3.12198
   D70        3.13877  -0.00003   0.00041   0.00213   0.00253   3.14130
   D71       -0.00421  -0.00001   0.00024   0.00443   0.00466   0.00045
   D72        0.00255   0.00000  -0.00029  -0.00970  -0.00998  -0.00744
   D73        3.12216  -0.00006  -0.00037  -0.02368  -0.02405   3.09811
   D74        3.09193   0.00007   0.00020  -0.00528  -0.00510   3.08683
   D75       -0.07164   0.00001   0.00012  -0.01927  -0.01916  -0.09080
   D76       -0.59204   0.00009   0.00002   0.00582   0.00584  -0.58620
   D77        2.60372   0.00001  -0.00051   0.00149   0.00098   2.60470
   D78        0.01754  -0.00003  -0.00060   0.00477   0.00416   0.02170
   D79        3.13413  -0.00003  -0.00037  -0.00104  -0.00141   3.13272
   D80       -3.10219   0.00003  -0.00052   0.01866   0.01814  -3.08406
   D81        0.01440   0.00003  -0.00029   0.01286   0.01256   0.02696
   D82       -0.01925   0.00004   0.00116   0.00273   0.00389  -0.01536
   D83        3.10797   0.00009   0.00393   0.01291   0.01682   3.12479
   D84       -3.13572   0.00003   0.00093   0.00856   0.00950  -3.12622
   D85       -0.00850   0.00009   0.00370   0.01874   0.02242   0.01393
   D86        0.00123  -0.00002  -0.00085  -0.00530  -0.00615  -0.00492
   D87       -3.13897  -0.00003  -0.00069  -0.00760  -0.00830   3.13592
   D88       -3.12613  -0.00007  -0.00362  -0.01531  -0.01895   3.13811
   D89        0.01686  -0.00009  -0.00346  -0.01762  -0.02110  -0.00424
   D90        0.07805   0.00001  -0.01732   0.07847   0.06115   0.13920
   D91        2.18470  -0.00001  -0.01803   0.07780   0.05976   2.24446
   D92       -2.01719  -0.00010  -0.01988   0.07730   0.05743  -1.95977
   D93       -3.07830   0.00007  -0.01446   0.08887   0.07442  -3.00388
   D94       -0.97164   0.00004  -0.01517   0.08820   0.07303  -0.89861
   D95        1.10965  -0.00005  -0.01701   0.08770   0.07069   1.18034
         Item               Value     Threshold  Converged?
 Maximum Force            0.000494     0.000450     NO 
 RMS     Force            0.000061     0.000300     YES
 Maximum Displacement     0.158730     0.001800     NO 
 RMS     Displacement     0.036943     0.001200     NO 
 Predicted change in Energy=-4.528730D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.315322   -2.941133    2.152611
      2          6           0       -2.668442   -2.657562    2.302719
      3          6           0       -3.353837   -1.988335    1.296330
      4          6           0       -2.712047   -1.578351    0.127558
      5          6           0       -1.346864   -1.832199    0.030064
      6          6           0       -0.645812   -2.526216    1.007155
      7          1           0       -0.775701   -3.480526    2.923304
      8          1           0       -3.193013   -2.970788    3.198958
      9          1           0       -4.412249   -1.775055    1.393020
     10          1           0        0.409486   -2.735659    0.883281
     11         53           0       -0.209138   -1.168070   -1.662431
     12          6           0       -3.523503   -0.927774   -0.998961
     13          8           0       -2.971063   -0.945191   -2.127653
     14          8           0       -4.645082   -0.482464   -0.704133
     15          6           0        1.844228   -0.698173   -1.284082
     16          6           0        2.334199   -0.259836   -0.113691
     17          6           0        3.797690    0.068683   -0.109408
     18          6           0        4.265088    1.300070    0.363230
     19          6           0        4.725521   -0.849676   -0.609185
     20          6           0        5.617871    1.612027    0.313030
     21          1           0        3.561538    2.023084    0.762064
     22          6           0        6.081567   -0.540418   -0.652826
     23          1           0        4.377305   -1.815510   -0.958343
     24          6           0        6.532625    0.692339   -0.194622
     25          1           0        5.959533    2.577488    0.671123
     26          1           0        6.786268   -1.269053   -1.039636
     27          1           0        7.589541    0.934315   -0.226158
     28          6           0        0.016976    1.904882    0.160563
     29          6           0        0.106327    0.962530    1.183876
     30          6           0       -0.977858    0.783483    2.040728
     31          6           0       -2.130050    1.544260    1.878909
     32          6           0       -2.241183    2.478954    0.850070
     33          6           0       -1.148127    2.641513   -0.004987
     34          1           0        0.849430    2.052110   -0.518827
     35          1           0       -0.940282    0.026139    2.817122
     36          1           0       -2.967389    1.384426    2.551305
     37          1           0       -1.207436    3.358317   -0.818631
     38         16           0        1.578810    0.012304    1.506177
     39          6           0       -3.494824    3.288428    0.659475
     40          1           0       -4.193868    3.143739    1.485555
     41          1           0       -3.265871    4.356765    0.590427
     42          1           0       -4.000681    3.001687   -0.267286
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390639   0.000000
     3  C    2.407610   1.389407   0.000000
     4  C    2.812268   2.428564   1.394994   0.000000
     5  C    2.394981   2.755496   2.378182   1.392002   0.000000
     6  C    1.390132   2.405571   2.776030   2.437513   1.388468
     7  H    1.084483   2.155195   3.394181   3.896653   3.378468
     8  H    2.149754   1.084679   2.147341   3.406422   3.840123
     9  H    3.395243   2.155745   1.084008   2.128562   3.355220
    10  H    2.151367   3.390361   3.858978   3.413862   2.151508
    11  I    4.349935   4.897875   4.395023   3.104343   2.144767
    12  C    4.343050   3.824185   2.534154   1.533217   2.571893
    13  O    5.004590   4.759411   3.599767   2.356684   2.842630
    14  O    5.029248   4.204678   2.817235   2.372615   3.638553
    15  C    5.179236   6.088394   5.944991   4.850473   3.632638
    16  C    5.064038   6.050995   6.109797   5.221234   4.005398
    17  C    6.349694   7.420352   7.573095   6.719044   5.486277
    18  C    7.233994   8.215735   8.350587   7.551243   6.435535
    19  C    6.963727   8.149744   8.378756   7.509406   6.184484
    20  C    8.496145   9.531591   9.717048   8.921908   7.774979
    21  H    7.096537   7.943218   8.012449   7.261598   6.284221
    22  C    8.267277   9.475241   9.742819   8.888979   7.570774
    23  H    6.584152   7.809361   8.055059   7.175956   5.808901
    24  C    8.961132  10.105354  10.351381   9.524904   8.277084
    25  H    9.250594  10.223003  10.391173   9.631342   8.558021
    26  H    8.866908  10.123776  10.430524   9.574758   8.222483
    27  H    9.998711  11.158987  11.428796  10.609492   9.358342
    28  C    5.406212   5.711058   5.273469   4.425106   3.980309
    29  C    4.265925   4.696404   4.548954   3.938923   3.354632
    30  C    3.741545   3.842851   3.725907   3.499413   3.319748
    31  C    4.566995   4.257322   3.783686   3.627210   3.928369
    32  C    5.650767   5.355047   4.625345   4.147946   4.478644
    33  C    5.987413   5.976375   5.290943   4.502296   4.478261
    34  H    6.062607   6.520548   6.106344   5.126614   4.495869
    35  H    3.063810   3.233171   3.492300   3.598234   3.374377
    36  H    4.647445   4.060644   3.619368   3.836378   4.396526
    37  H    6.965844   6.933120   6.137327   5.246886   5.261290
    38  S    4.185292   5.079549   5.327063   4.779355   3.760408
    39  C    6.766617   6.223981   5.316924   4.957944   5.588444
    40  H    6.764366   6.053905   5.203810   5.132063   5.914714
    41  H    7.713908   7.244974   6.384852   5.978843   6.503835
    42  H    6.955872   6.356641   5.269119   4.774225   5.522464
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144575   0.000000
     8  H    3.389672   2.485802   0.000000
     9  H    3.859947   4.298242   2.485503   0.000000
    10  H    1.082989   2.474104   4.289014   4.942846   0.000000
    11  I    3.026869   5.166953   5.982174   5.231669   3.052979
    12  C    3.854948   5.426889   4.680348   2.688742   4.720137
    13  O    4.211111   6.062978   5.703077   3.893691   4.868225
    14  O    4.806204   6.092518   4.851225   2.474481   5.757207
    15  C    3.846012   5.683979   7.115913   6.889852   3.302620
    16  C    3.908099   5.409960   6.990921   7.076767   3.290619
    17  C    5.265446   6.535299   8.309849   8.547501   4.508846
    18  C    6.258757   7.403893   9.050130   9.263533   5.605643
    19  C    5.854448   7.047219   9.039040   9.400213   4.940905
    20  C    7.539270   8.580524  10.342265  10.641523   6.808438
    21  H    6.201451   7.332962   8.746494   8.854674   5.709270
    22  C    7.208089   8.273757  10.332510  10.762434   6.273054
    23  H    5.440587   6.662802   8.713640   9.098726   4.470105
    24  C    7.958223   8.974736  10.932653  11.331324   7.099709
    25  H    8.354118   9.334625  10.997381  11.271186   7.686193
    26  H    7.810610   8.819234  10.974863  11.470861   6.819962
    27  H    9.017614   9.969313  11.968488  12.409891   8.139579
    28  C    4.559675   6.104399   6.580883   5.888881   4.712856
    29  C    3.573275   4.852250   5.515178   5.287310   3.722750
    30  C    3.483193   4.359080   4.510317   4.331361   3.955852
    31  C    4.419468   5.307872   4.822663   4.057386   5.075257
    32  C    5.255627   6.477757   6.010236   4.806758   5.849730
    33  C    5.289819   6.796540   6.778255   5.667009   5.668259
    34  H    5.052271   6.715607   7.442632   6.781417   5.008212
    35  H    3.142803   3.512131   3.768576   4.162562   3.631687
    36  H    4.802838   5.348798   4.408883   3.662181   5.582177
    37  H    6.186813   7.807576   7.755069   6.443116   6.530505
    38  S    3.412045   4.444304   5.876618   6.253020   3.050676
    39  C    6.484430   7.637885   6.761497   5.197943   7.182155
    40  H    6.705666   7.591566   6.428444   4.924509   7.491390
    41  H    7.376572   8.547888   7.778353   6.289480   7.993529
    42  H    6.590680   7.911981   6.952527   5.073783   7.327382
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.388650   0.000000
    13  O    2.809687   1.256757   0.000000
    14  O    4.589770   1.242242   2.245632   0.000000
    15  C    2.140154   5.380199   4.894860   6.518743   0.000000
    16  C    3.113205   5.961754   5.715904   7.007749   1.342395
    17  C    4.471701   7.442049   7.135634   8.481619   2.404983
    18  C    5.496700   8.214682   7.975436   9.149198   3.545021
    19  C    5.055844   8.258596   7.845526   9.378276   2.963155
    20  C    6.751697   9.577924   9.287954  10.523769   4.704059
    21  H    5.502693   7.874426   7.735374   8.704948   3.813281
    22  C    6.402048   9.619107   9.180908  10.726928   4.287005
    23  H    4.685123   7.950628   7.491546   9.123875   2.787656
    24  C    7.146114  10.217506   9.835558  11.250817   5.010141
    25  H    7.584667  10.247146   9.999898  11.122611   5.611463
    26  H    7.023800  10.315498   9.823145  11.463291   4.980906
    27  H    8.203797  11.294438  10.893786  12.325652   6.065710
    28  C    3.580149   4.680109   4.720935   5.308663   3.493099
    29  C    3.569375   4.638286   4.906726   5.313047   3.445149
    30  C    4.255922   4.318382   4.933212   4.752411   4.605848
    31  C    4.856720   4.041634   4.791369   4.135832   5.552288
    32  C    4.872643   4.082776   4.596121   4.118771   5.598153
    33  C    4.259312   4.401160   4.548984   4.740963   4.663022
    34  H    3.577423   5.313452   5.115496   6.053764   3.023127
    35  H    4.693303   4.705897   5.433079   5.136482   5.009790
    36  H    5.646128   4.273164   5.226833   4.110695   6.496082
    37  H    4.711346   4.875168   4.831574   5.155785   5.097490
    38  S    3.824933   5.761342   5.901091   6.623224   2.891500
    39  C    6.003945   4.530739   5.095678   4.171588   6.940884
    40  H    6.661800   4.816579   5.591947   4.260009   7.673967
    41  H    6.703938   5.524390   5.965367   5.195791   7.428276
    42  H    5.805954   4.025383   4.483182   3.570069   6.991838
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499917   0.000000
    18  C    2.527666   1.399343   0.000000
    19  C    2.512339   1.397867   2.403955   0.000000
    20  C    3.803743   2.423515   1.389193   2.776104   0.000000
    21  H    2.735879   2.152885   1.084804   3.389385   2.144552
    22  C    3.796335   2.425366   2.778374   1.391548   2.404353
    23  H    2.703302   2.146352   3.386146   1.084435   3.860493
    24  C    4.305806   2.806435   2.412936   2.411493   1.392951
    25  H    4.670052   3.402484   2.144234   3.861014   1.084932
    26  H    4.657984   3.403889   3.863260   2.146589   3.390499
    27  H    5.390479   3.891154   3.396048   3.395871   2.153486
    28  C    3.182882   4.211687   4.295734   5.509129   5.610618
    29  C    2.853292   4.012195   4.252374   5.275994   5.617592
    30  C    4.086533   5.285819   5.528955   6.497521   6.868410
    31  C    5.211021   6.424082   6.576831   7.675962   7.904862
    32  C    5.418849   6.572518   6.630109   7.857746   7.924942
    33  C    4.533898   5.575972   5.589092   6.859533   6.851255
    34  H    2.777367   3.576849   3.606981   4.842789   4.860421
    35  H    4.403825   5.569090   5.894096   6.678919   7.196866
    36  H    6.157324   7.387616   7.556687   8.611665   8.875155
    37  H    5.111863   6.031250   5.965040   7.276747   7.135475
    38  S    1.807939   2.745309   3.190730   3.888387   4.505188
    39  C    6.867712   8.008664   8.016082   9.290182   9.272084
    40  H    7.533761   8.710044   8.729986   9.994538   9.999558
    41  H    7.291746   8.292847   8.130827   9.612931   9.302226
    42  H    7.126838   8.333188   8.462623   9.544448   9.735731
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863160   0.000000
    23  H    4.284866   2.150281   0.000000
    24  C    3.393153   1.390358   3.393815   0.000000
    25  H    2.462927   3.389554   4.945405   2.152147   0.000000
    26  H    4.948048   1.084959   2.471503   2.150685   4.290230
    27  H    4.287984   2.151945   4.291397   1.084720   2.482350
    28  C    3.597179   6.589413   5.840011   6.637025   6.002254
    29  C    3.638844   6.429294   5.527012   6.578037   6.093523
    30  C    4.876239   7.670946   6.665355   7.836609   7.295317
    31  C    5.819862   8.842297   7.853898   8.948030   8.244250
    32  C    5.821266   8.980171   8.094267   9.014603   8.203260
    33  C    4.811628   7.925456   7.162705   7.926486   7.140031
    34  H    2.999509   5.840755   5.253338   5.852588   5.273059
    35  H    5.336426   7.852890   6.776617   8.084477   7.663037
    36  H    6.799718   9.790561   8.746528   9.913091   9.200457
    37  H    5.198515   8.267841   7.614285   8.210077   7.361692
    38  S    2.920299   5.024103   4.152870   5.281613   5.144726
    39  C    7.169649  10.396608   9.520395  10.393214   9.481057
    40  H    7.869283  11.123409  10.199597  11.130588  10.201739
    41  H    7.217274  10.625567   9.945542  10.490702   9.395766
    42  H    7.694439  10.693310   9.688838  10.783733  10.013312
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482302   0.000000
    28  C    7.572164   7.644298   0.000000
    29  C    7.385498   7.614951   1.393980   0.000000
    30  C    8.601348   8.863512   2.404631   1.393452   0.000000
    31  C    9.794558   9.963623   2.773532   2.413061   1.390149
    32  C    9.955572  10.009361   2.429868   2.814564   2.426578
    33  C    8.906046   8.905632   1.388343   2.409572   2.768794
    34  H    6.822567   6.838437   1.084540   2.153737   3.391123
    35  H    8.732221   9.101880   3.391654   2.153998   1.085250
    36  H   10.727052  10.925460   3.859139   3.390515   2.140107
    37  H    9.239086   9.144048   2.137868   3.387595   3.854661
    38  S    5.936384   6.322971   2.798545   1.781857   2.723419
    39  C   11.373586  11.366149   3.807342   4.318922   3.810214
    40  H   12.100112  12.110335   4.584929   4.831185   4.027623
    41  H   11.634107  11.411395   4.119903   4.821279   4.484052
    42  H   11.627296  11.773231   4.186598   4.809527   4.402819
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394458   0.000000
    33  C    2.391067   1.397254   0.000000
    34  H    3.858024   3.407046   2.145148   0.000000
    35  H    2.144873   3.402637   3.853269   4.293737   0.000000
    36  H    1.085726   2.149318   3.380032   4.943644   2.454540
    37  H    3.379162   2.150924   1.085975   2.454945   4.938975
    38  S    4.030070   4.594256   4.078302   2.965374   2.839823
    39  C    2.528190   1.504390   2.523291   4.667914   4.671579
    40  H    2.640530   2.158415   3.427898   5.535706   4.698756
    41  H    3.295521   2.154896   2.789524   4.845367   5.396374
    42  H    3.198360   2.148852   2.887142   4.948590   5.266260
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283707   0.000000
    38  S    4.862401   4.935960   0.000000
    39  C    2.735403   2.724303   6.098496   0.000000
    40  H    2.394839   3.778106   6.567353   1.091789   0.000000
    41  H    3.573364   2.686912   6.571444   1.094775   1.770273
    42  H    3.409939   2.869387   6.573607   1.094074   1.769167
                   41         42
    41  H    0.000000
    42  H    1.764045   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.728912   -1.431081    2.981179
      2          6           0       -3.054934   -1.021294    2.893905
      3          6           0       -3.628201   -0.783427    1.650830
      4          6           0       -2.898402   -0.936591    0.471871
      5          6           0       -1.559987   -1.298454    0.595847
      6          6           0       -0.972140   -1.571982    1.823634
      7          1           0       -1.277759   -1.638654    3.945274
      8          1           0       -3.646707   -0.900630    3.794890
      9          1           0       -4.665275   -0.479199    1.567191
     10          1           0        0.063431   -1.883746    1.880733
     11         53           0       -0.289350   -1.470171   -1.123461
     12          6           0       -3.593334   -0.756876   -0.882945
     13          8           0       -2.994257   -1.275722   -1.858313
     14          8           0       -4.680497   -0.155851   -0.886025
     15          6           0        1.779688   -1.024026   -0.806764
     16          6           0        2.254892   -0.175156    0.118236
     17          6           0        3.741010    0.027410    0.105180
     18          6           0        4.299747    1.309892    0.070336
     19          6           0        4.600476   -1.075003    0.099243
     20          6           0        5.676681    1.482294    0.005625
     21          1           0        3.649630    2.178230    0.082042
     22          6           0        5.980105   -0.902561    0.041859
     23          1           0        4.179539   -2.073237    0.147647
     24          6           0        6.523375    0.376293   -0.007978
     25          1           0        6.090659    2.484316   -0.035024
     26          1           0        6.630294   -1.771116    0.043474
     27          1           0        7.598647    0.512570   -0.050832
     28          6           0        0.140580    2.058784   -0.700257
     29          6           0        0.094687    1.619581    0.621928
     30          6           0       -1.039300    1.883163    1.387634
     31          6           0       -2.106616    2.584147    0.838113
     32          6           0       -2.082854    3.015564   -0.487718
     33          6           0       -0.941669    2.737157   -1.244358
     34          1           0        1.013163    1.856386   -1.311698
     35          1           0       -1.108140    1.513463    2.405647
     36          1           0       -2.984922    2.772533    1.447942
     37          1           0       -0.896550    3.056099   -2.281460
     38         16           0        1.455518    0.791454    1.420277
     39          6           0       -3.245199    3.755657   -1.091379
     40          1           0       -3.991522    4.012054   -0.336881
     41          1           0       -2.914279    4.682210   -1.571508
     42          1           0       -3.733069    3.146164   -1.857864
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2642867           0.1128065           0.1021077
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3367.1233233830 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3367.0861684138 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3367.0807846802 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.07D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.50D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999972    0.006532   -0.001911   -0.002979 Ang=   0.85 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38406252.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for   1742.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.40D-15 for   2433   1241.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   1742.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.18D-15 for   3312   2743.
 Error on total polarization charges =  0.06458
 SCF Done:  E(RwB97XD) =  -8316.25166349     A.U. after   15 cycles
            NFock= 15  Conv=0.51D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.38
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000028662    0.000003004    0.000006583
      2        6          -0.000107671   -0.000113550   -0.000068486
      3        6          -0.000054104   -0.000318339    0.000136658
      4        6           0.000132926    0.000534454   -0.000138833
      5        6           0.000286342   -0.001015863   -0.000387881
      6        6          -0.000178814    0.000209936    0.000394482
      7        1          -0.000004139    0.000001251    0.000016519
      8        1          -0.000017511    0.000004743   -0.000000189
      9        1          -0.000038710   -0.000013026   -0.000050948
     10        1          -0.000020520   -0.000045650    0.000387177
     11       53           0.000188979   -0.000019395   -0.001087195
     12        6          -0.000118895   -0.000632622   -0.000169389
     13        8           0.000066270    0.000303400    0.000416300
     14        8          -0.000037899    0.000406862   -0.000011585
     15        6          -0.000256423    0.000100429    0.000931686
     16        6          -0.000002423    0.000053469   -0.000249320
     17        6           0.000137612   -0.000185138   -0.000037047
     18        6          -0.000218243    0.000069103   -0.000071450
     19        6          -0.000050520   -0.000005849   -0.000030840
     20        6           0.000056193   -0.000053988    0.000006743
     21        1          -0.000070514    0.000000908    0.000057384
     22        6          -0.000061410   -0.000031028    0.000011893
     23        1           0.000031595   -0.000036284   -0.000048930
     24        6          -0.000026948    0.000059042    0.000054765
     25        1          -0.000023075   -0.000010615    0.000015249
     26        1          -0.000022302    0.000028602   -0.000007765
     27        1          -0.000014510    0.000016600    0.000007057
     28        6          -0.000040400    0.000693776   -0.000062054
     29        6          -0.000647221   -0.000491192    0.000780350
     30        6           0.000113146   -0.000700616   -0.000348394
     31        6          -0.000201558   -0.000128824   -0.000470077
     32        6           0.000428559    0.000328788    0.001881380
     33        6           0.000309610   -0.000363790   -0.000302041
     34        1           0.000105696    0.000015669   -0.000069071
     35        1           0.000353745    0.000706225    0.000323179
     36        1           0.000087222    0.000185636    0.000117741
     37        1           0.000034219    0.000264459    0.000124579
     38       16          -0.000053178    0.000411917   -0.000909002
     39        6           0.000485822    0.000525787   -0.000806987
     40        1           0.000004489   -0.000488062    0.000079693
     41        1          -0.000082491   -0.000567048   -0.000201154
     42        1          -0.000501610    0.000296820   -0.000220782
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001881380 RMS     0.000359086

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004646035 RMS     0.000549180
 Search for a local minimum.
 Step number  47 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41   42
                                                     43   44   45   46   47
 DE=  1.07D-04 DEPred=-4.53D-06 R=-2.37D+01
 Trust test=-2.37D+01 RLast= 1.88D-01 DXMaxT set to 5.00D-02
 ITU= -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1
 ITU= -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1
 ITU=  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00000   0.00212   0.00520   0.00726   0.01355
     Eigenvalues ---    0.01506   0.01551   0.01713   0.01733   0.01761
     Eigenvalues ---    0.01799   0.01810   0.01858   0.01932   0.02077
     Eigenvalues ---    0.02116   0.02241   0.02347   0.02398   0.02419
     Eigenvalues ---    0.02502   0.02545   0.02606   0.02663   0.02723
     Eigenvalues ---    0.02771   0.02823   0.02861   0.02896   0.02926
     Eigenvalues ---    0.02959   0.03080   0.03966   0.05595   0.05905
     Eigenvalues ---    0.06602   0.07704   0.10543   0.10694   0.11085
     Eigenvalues ---    0.11149   0.11172   0.11350   0.11589   0.11795
     Eigenvalues ---    0.12125   0.12187   0.12224   0.12234   0.12410
     Eigenvalues ---    0.12475   0.12539   0.12899   0.13412   0.14553
     Eigenvalues ---    0.14662   0.16092   0.16890   0.17760   0.18176
     Eigenvalues ---    0.18707   0.18742   0.19234   0.19320   0.19459
     Eigenvalues ---    0.19472   0.19581   0.19781   0.20176   0.20900
     Eigenvalues ---    0.21802   0.22933   0.24444   0.26043   0.27528
     Eigenvalues ---    0.28211   0.28815   0.29897   0.31798   0.32445
     Eigenvalues ---    0.32850   0.33723   0.34168   0.34712   0.35514
     Eigenvalues ---    0.36001   0.36024   0.36091   0.36103   0.36167
     Eigenvalues ---    0.36240   0.36265   0.36284   0.36311   0.36438
     Eigenvalues ---    0.36474   0.37133   0.37539   0.39706   0.40674
     Eigenvalues ---    0.42244   0.42530   0.42580   0.42768   0.46531
     Eigenvalues ---    0.47300   0.47527   0.47751   0.47987   0.48033
     Eigenvalues ---    0.48589   0.51624   0.51648   0.52176   0.54843
     Eigenvalues ---    0.57171   0.66125   0.78830   0.93229   3.73760
 Eigenvalue     1 is   1.40D-06 Eigenvector:
                          D92       D91       D90       D95       D94
   1                   -0.39233  -0.39059  -0.37879  -0.37734  -0.37559
                          D93       D77       D76       D39       D38
   1                   -0.36379   0.21189   0.19593   0.11423   0.06142
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    47   46   45   44   43   42   41   40   39   38
 RFO step:  Lambda=-2.23029449D-04.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 RFO-DIIS uses    6 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.25781    0.29829    0.44390    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.03098907 RMS(Int)=  0.00065835
 Iteration  2 RMS(Cart)=  0.00071534 RMS(Int)=  0.00000162
 Iteration  3 RMS(Cart)=  0.00000075 RMS(Int)=  0.00000152
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62793  -0.00002   0.00000   0.00000   0.00000   2.62793
    R2        2.62697   0.00010   0.00008   0.00000   0.00008   2.62705
    R3        2.04938   0.00001   0.00001   0.00000   0.00001   2.04939
    R4        2.62560  -0.00017  -0.00035   0.00000  -0.00035   2.62525
    R5        2.04975   0.00001   0.00000   0.00000   0.00000   2.04975
    R6        2.63616   0.00016   0.00058   0.00000   0.00058   2.63674
    R7        2.04848   0.00003   0.00005   0.00000   0.00005   2.04853
    R8        2.63050   0.00023   0.00046   0.00000   0.00046   2.63096
    R9        2.89736  -0.00010  -0.00044   0.00000  -0.00044   2.89692
   R10        2.62382   0.00051   0.00038   0.00000   0.00038   2.62420
   R11        4.05302   0.00069   0.00437   0.00000   0.00437   4.05739
   R12        2.04655  -0.00006  -0.00016   0.00000  -0.00016   2.04639
   R13        4.04431   0.00012  -0.00678   0.00000  -0.00678   4.03752
   R14        2.37493  -0.00035  -0.00046   0.00000  -0.00046   2.37446
   R15        2.34750   0.00018   0.00009   0.00000   0.00009   2.34759
   R16        2.53676  -0.00012  -0.00134   0.00000  -0.00134   2.53542
   R17        2.83443  -0.00029  -0.00072   0.00000  -0.00072   2.83371
   R18        3.41651  -0.00013  -0.00196   0.00000  -0.00196   3.41455
   R19        2.64438  -0.00010  -0.00007   0.00000  -0.00007   2.64430
   R20        2.64158  -0.00005   0.00003   0.00000   0.00003   2.64162
   R21        2.62520  -0.00005   0.00005   0.00000   0.00005   2.62525
   R22        2.04998   0.00007   0.00001   0.00000   0.00001   2.04999
   R23        2.62964  -0.00004  -0.00018   0.00000  -0.00018   2.62946
   R24        2.04929   0.00004   0.00005   0.00000   0.00005   2.04934
   R25        2.63230  -0.00005  -0.00019   0.00000  -0.00019   2.63210
   R26        2.05022  -0.00001  -0.00003   0.00000  -0.00003   2.05020
   R27        2.62740   0.00009   0.00017   0.00000   0.00017   2.62756
   R28        2.05027  -0.00003  -0.00005   0.00000  -0.00005   2.05023
   R29        2.04982  -0.00001  -0.00003   0.00000  -0.00003   2.04979
   R30        2.63424   0.00027   0.00089   0.00000   0.00089   2.63513
   R31        2.62359  -0.00060  -0.00123   0.00000  -0.00122   2.62236
   R32        2.04948   0.00013   0.00023   0.00000   0.00023   2.04971
   R33        2.63324  -0.00039  -0.00090   0.00000  -0.00090   2.63234
   R34        3.36722  -0.00038  -0.00080   0.00000  -0.00080   3.36642
   R35        2.62700   0.00013   0.00088   0.00000   0.00088   2.62788
   R36        2.05083  -0.00025  -0.00050   0.00000  -0.00050   2.05033
   R37        2.63514  -0.00016  -0.00081   0.00000  -0.00081   2.63434
   R38        2.05172  -0.00002   0.00003   0.00000   0.00003   2.05176
   R39        2.64043   0.00005   0.00067   0.00000   0.00067   2.64110
   R40        2.84289   0.00010   0.00040   0.00000   0.00040   2.84328
   R41        2.05219   0.00008   0.00018   0.00000   0.00018   2.05238
   R42        2.06318   0.00012   0.00050   0.00000   0.00050   2.06369
   R43        2.06882  -0.00056  -0.00089   0.00000  -0.00089   2.06794
   R44        2.06750   0.00034   0.00028   0.00000   0.00028   2.06778
    A1        2.09059   0.00014   0.00046   0.00000   0.00046   2.09106
    A2        2.10467  -0.00008  -0.00010   0.00000  -0.00010   2.10457
    A3        2.08792  -0.00006  -0.00036   0.00000  -0.00036   2.08756
    A4        2.09442  -0.00005  -0.00033   0.00000  -0.00032   2.09410
    A5        2.09541   0.00004   0.00026   0.00000   0.00026   2.09566
    A6        2.09326   0.00001   0.00009   0.00000   0.00009   2.09335
    A7        2.11938   0.00004  -0.00001   0.00000  -0.00001   2.11936
    A8        2.10809   0.00002  -0.00001   0.00000  -0.00001   2.10808
    A9        2.05569  -0.00006   0.00003   0.00000   0.00003   2.05572
   A10        2.04462   0.00024   0.00089   0.00000   0.00089   2.04551
   A11        2.09071  -0.00008  -0.00089   0.00000  -0.00089   2.08982
   A12        2.14715  -0.00015  -0.00003   0.00000  -0.00003   2.14712
   A13        2.13773  -0.00042  -0.00102   0.00000  -0.00102   2.13671
   A14        2.11653  -0.00102  -0.00319   0.00000  -0.00319   2.11334
   A15        2.02892   0.00145   0.00421   0.00000   0.00421   2.03313
   A16        2.07816   0.00007   0.00051   0.00000   0.00051   2.07867
   A17        2.10114  -0.00041  -0.00225   0.00000  -0.00226   2.09888
   A18        2.10386   0.00034   0.00175   0.00000   0.00175   2.10561
   A19        2.02354   0.00179   0.00382   0.00000   0.00382   2.02736
   A20        2.00572  -0.00021  -0.00028   0.00000  -0.00028   2.00545
   A21        2.04381   0.00027   0.00021   0.00000   0.00021   2.04402
   A22        2.23318  -0.00004   0.00020   0.00000   0.00020   2.23337
   A23        2.18465   0.00465   0.00525   0.00000   0.00525   2.18991
   A24        2.01545  -0.00118   0.00119   0.00000   0.00119   2.01664
   A25        2.31559   0.00260  -0.00395   0.00000  -0.00395   2.31164
   A26        1.95211  -0.00142   0.00277   0.00000   0.00277   1.95488
   A27        2.11718  -0.00056  -0.00145   0.00000  -0.00145   2.11573
   A28        2.09753   0.00036   0.00114   0.00000   0.00114   2.09867
   A29        2.06824   0.00020   0.00028   0.00000   0.00028   2.06852
   A30        2.10675  -0.00006  -0.00010   0.00000  -0.00010   2.10665
   A31        2.08754  -0.00001  -0.00001   0.00000  -0.00001   2.08753
   A32        2.08883   0.00007   0.00012   0.00000   0.00012   2.08895
   A33        2.10833  -0.00016  -0.00034   0.00000  -0.00034   2.10799
   A34        2.07957   0.00013   0.00058   0.00000   0.00058   2.08015
   A35        2.09526   0.00003  -0.00025   0.00000  -0.00025   2.09501
   A36        2.09948  -0.00003  -0.00000   0.00000  -0.00000   2.09947
   A37        2.08813  -0.00001  -0.00013   0.00000  -0.00013   2.08801
   A38        2.09558   0.00004   0.00013   0.00000   0.00013   2.09571
   A39        2.09770   0.00002   0.00023   0.00000   0.00023   2.09792
   A40        2.08849  -0.00001  -0.00012   0.00000  -0.00012   2.08837
   A41        2.09697  -0.00001  -0.00012   0.00000  -0.00012   2.09686
   A42        2.08571   0.00003  -0.00005   0.00000  -0.00005   2.08566
   A43        2.09807  -0.00003  -0.00001   0.00000  -0.00001   2.09806
   A44        2.09938   0.00000   0.00007   0.00000   0.00007   2.09945
   A45        2.09441  -0.00012  -0.00069   0.00000  -0.00069   2.09371
   A46        2.09720   0.00005  -0.00015   0.00000  -0.00015   2.09706
   A47        2.09142   0.00007   0.00083   0.00000   0.00083   2.09225
   A48        2.08105   0.00031   0.00099   0.00000   0.00099   2.08204
   A49        2.14868  -0.00074  -0.00281   0.00000  -0.00281   2.14588
   A50        2.05242   0.00040   0.00156   0.00000   0.00156   2.05398
   A51        2.09784  -0.00023  -0.00056   0.00000  -0.00056   2.09728
   A52        2.09745   0.00006   0.00011   0.00000   0.00012   2.09757
   A53        2.08734   0.00019   0.00073   0.00000   0.00074   2.08809
   A54        2.11620  -0.00009  -0.00029   0.00000  -0.00029   2.11591
   A55        2.07894   0.00007   0.00020   0.00000   0.00020   2.07914
   A56        2.08764   0.00003   0.00022   0.00000   0.00023   2.08787
   A57        2.05685   0.00021   0.00055   0.00000   0.00056   2.05741
   A58        2.11830   0.00049   0.00258   0.00000   0.00258   2.12088
   A59        2.10804  -0.00070  -0.00316   0.00000  -0.00316   2.10488
   A60        2.11975  -0.00008   0.00001   0.00000   0.00001   2.11976
   A61        2.07760   0.00011   0.00094   0.00000   0.00094   2.07854
   A62        2.08583  -0.00003  -0.00095   0.00000  -0.00095   2.08488
   A63        1.83743   0.00206  -0.00105   0.00000  -0.00105   1.83638
   A64        1.94592  -0.00062  -0.00284   0.00000  -0.00284   1.94308
   A65        1.93777  -0.00001   0.00040   0.00000   0.00040   1.93817
   A66        1.93007   0.00079   0.00333   0.00000   0.00333   1.93339
   A67        1.88699   0.00037   0.00098   0.00000   0.00098   1.88797
   A68        1.88615  -0.00019  -0.00043   0.00000  -0.00043   1.88572
   A69        1.87447  -0.00035  -0.00146   0.00000  -0.00146   1.87301
    D1        0.02546  -0.00013  -0.00466   0.00000  -0.00466   0.02081
    D2       -3.13127  -0.00004  -0.00257   0.00000  -0.00257  -3.13383
    D3       -3.12001  -0.00008  -0.00393   0.00000  -0.00393  -3.12394
    D4        0.00645   0.00002  -0.00184   0.00000  -0.00184   0.00460
    D5        0.00024  -0.00001  -0.00141   0.00000  -0.00141  -0.00117
    D6        3.13402   0.00007   0.00024   0.00000   0.00024   3.13426
    D7       -3.13751  -0.00006  -0.00213   0.00000  -0.00213  -3.13964
    D8       -0.00373   0.00002  -0.00048   0.00000  -0.00048  -0.00421
    D9       -0.00848   0.00006   0.00270   0.00000   0.00269  -0.00579
   D10        3.12412   0.00011   0.00398   0.00000   0.00398   3.12810
   D11       -3.13496  -0.00004   0.00061   0.00000   0.00061  -3.13435
   D12       -0.00236   0.00001   0.00190   0.00000   0.00190  -0.00046
   D13       -0.03318   0.00015   0.00520   0.00000   0.00520  -0.02798
   D14        3.06931   0.00015   0.00435   0.00000   0.00435   3.07366
   D15        3.11715   0.00010   0.00395   0.00000   0.00395   3.12110
   D16       -0.06355   0.00010   0.00310   0.00000   0.00310  -0.06045
   D17        0.06025  -0.00031  -0.01160   0.00000  -0.01160   0.04864
   D18       -3.08533  -0.00029  -0.00459   0.00000  -0.00459  -3.08992
   D19       -3.04087  -0.00031  -0.01070   0.00000  -0.01070  -3.05157
   D20        0.09674  -0.00029  -0.00369   0.00000  -0.00369   0.09305
   D21       -2.79887  -0.00041   0.01533   0.00000   0.01533  -2.78354
   D22        0.31229   0.00035   0.01990   0.00000   0.01990   0.33219
   D23        0.30122  -0.00040   0.01445   0.00000   0.01445   0.31567
   D24       -2.87081   0.00036   0.01902   0.00000   0.01902  -2.85179
   D25       -0.04456   0.00024   0.00986   0.00000   0.00986  -0.03471
   D26        3.10485   0.00017   0.00822   0.00000   0.00822   3.11307
   D27        3.10083   0.00023   0.00315   0.00000   0.00316   3.10399
   D28       -0.03294   0.00015   0.00152   0.00000   0.00152  -0.03142
   D29        2.60726  -0.00009  -0.01463   0.00000  -0.01463   2.59263
   D30       -0.53808  -0.00007  -0.00803   0.00000  -0.00803  -0.54611
   D31       -0.49952  -0.00161   0.00661   0.00000   0.00661  -0.49292
   D32       -3.09013  -0.00115   0.00585   0.00000   0.00585  -3.08428
   D33        0.06132  -0.00124   0.00539   0.00000   0.00539   0.06671
   D34        2.24286   0.00002   0.01075   0.00000   0.01075   2.25361
   D35       -0.87503   0.00004   0.01209   0.00000   0.01209  -0.86294
   D36       -0.90654   0.00011   0.01108   0.00000   0.01108  -0.89546
   D37        2.25876   0.00013   0.01242   0.00000   0.01242   2.27117
   D38       -0.85805  -0.00157  -0.01863   0.00000  -0.01863  -0.87668
   D39        2.29313  -0.00165  -0.01907   0.00000  -0.01907   2.27406
   D40       -3.09722  -0.00002   0.00005   0.00000   0.00005  -3.09717
   D41        0.03153   0.00003   0.00133   0.00000   0.00133   0.03286
   D42        0.02105  -0.00004  -0.00125   0.00000  -0.00125   0.01980
   D43       -3.13338   0.00001   0.00003   0.00000   0.00003  -3.13335
   D44        3.10370  -0.00001  -0.00059   0.00000  -0.00059   3.10311
   D45       -0.04590   0.00000  -0.00075   0.00000  -0.00075  -0.04665
   D46       -0.01485   0.00002   0.00074   0.00000   0.00074  -0.01411
   D47        3.11873   0.00003   0.00058   0.00000   0.00058   3.11932
   D48       -0.01462   0.00003   0.00088   0.00000   0.00088  -0.01374
   D49        3.12627   0.00003   0.00107   0.00000   0.00107   3.12734
   D50        3.13982  -0.00001  -0.00040   0.00000  -0.00040   3.13942
   D51       -0.00247  -0.00002  -0.00021   0.00000  -0.00021  -0.00269
   D52        0.00216   0.00001   0.00015   0.00000   0.00015   0.00231
   D53        3.13603   0.00001  -0.00010   0.00000  -0.00010   3.13593
   D54       -3.13135  -0.00001   0.00030   0.00000   0.00030  -3.13105
   D55        0.00252  -0.00000   0.00006   0.00000   0.00006   0.00258
   D56        0.00153  -0.00000   0.00003   0.00000   0.00003   0.00156
   D57       -3.13337  -0.00002   0.00006   0.00000   0.00006  -3.13332
   D58       -3.13936   0.00000  -0.00016   0.00000  -0.00016  -3.13951
   D59        0.00893  -0.00001  -0.00013   0.00000  -0.00013   0.00879
   D60        0.00465  -0.00002  -0.00054   0.00000  -0.00054   0.00411
   D61        3.13955  -0.00000  -0.00057   0.00000  -0.00057   3.13899
   D62       -3.12918  -0.00002  -0.00030   0.00000  -0.00030  -3.12947
   D63        0.00572  -0.00001  -0.00032   0.00000  -0.00032   0.00540
   D64       -0.01248  -0.00018  -0.00451   0.00000  -0.00451  -0.01699
   D65       -3.10399   0.00028   0.00111   0.00000   0.00111  -3.10288
   D66       -3.13484  -0.00021  -0.00399   0.00000  -0.00399  -3.13883
   D67        0.05683   0.00025   0.00164   0.00000   0.00164   0.05846
   D68        0.01886   0.00003  -0.00035   0.00000  -0.00035   0.01851
   D69       -3.12198  -0.00003  -0.00260   0.00000  -0.00260  -3.12458
   D70        3.14130   0.00006  -0.00088   0.00000  -0.00088   3.14041
   D71        0.00045  -0.00000  -0.00313   0.00000  -0.00313  -0.00268
   D72       -0.00744   0.00022   0.00676   0.00000   0.00676  -0.00068
   D73        3.09811   0.00058   0.01843   0.00000   0.01843   3.11655
   D74        3.08683  -0.00025   0.00130   0.00000   0.00130   3.08813
   D75       -0.09080   0.00011   0.01298   0.00000   0.01298  -0.07783
   D76       -0.58620  -0.00012   0.00596   0.00000   0.00596  -0.58024
   D77        2.60470   0.00034   0.01151   0.00000   0.01151   2.61621
   D78        0.02170  -0.00011  -0.00422   0.00000  -0.00422   0.01749
   D79        3.13272   0.00007   0.00153   0.00000   0.00153   3.13425
   D80       -3.08406  -0.00047  -0.01582   0.00000  -0.01582  -3.09987
   D81        0.02696  -0.00029  -0.01007   0.00000  -0.01007   0.01689
   D82       -0.01536  -0.00003  -0.00063   0.00000  -0.00064  -0.01600
   D83        3.12479  -0.00022  -0.00682   0.00000  -0.00682   3.11797
   D84       -3.12622  -0.00022  -0.00641   0.00000  -0.00641  -3.13264
   D85        0.01393  -0.00041  -0.01260   0.00000  -0.01260   0.00133
   D86       -0.00492   0.00007   0.00291   0.00000   0.00291  -0.00201
   D87        3.13592   0.00014   0.00517   0.00000   0.00517   3.14108
   D88        3.13811   0.00026   0.00903   0.00000   0.00903  -3.13605
   D89       -0.00424   0.00032   0.01129   0.00000   0.01129   0.00705
   D90        0.13920  -0.00000  -0.07583   0.00000  -0.07583   0.06336
   D91        2.24446   0.00004  -0.07624   0.00000  -0.07624   2.16822
   D92       -1.95977   0.00011  -0.07564   0.00000  -0.07564  -2.03541
   D93       -3.00388  -0.00019  -0.08218   0.00000  -0.08218  -3.08606
   D94       -0.89861  -0.00015  -0.08259   0.00000  -0.08259  -0.98120
   D95        1.18034  -0.00008  -0.08199   0.00000  -0.08199   1.09835
         Item               Value     Threshold  Converged?
 Maximum Force            0.004646     0.000450     NO 
 RMS     Force            0.000549     0.000300     NO 
 Maximum Displacement     0.137353     0.001800     NO 
 RMS     Displacement     0.031006     0.001200     NO 
 Predicted change in Energy=-1.077850D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.342015   -2.959282    2.167170
      2          6           0       -2.695667   -2.671932    2.304780
      3          6           0       -3.369251   -2.000313    1.292280
      4          6           0       -2.715573   -1.594463    0.128297
      5          6           0       -1.351907   -1.860367    0.038565
      6          6           0       -0.661373   -2.550797    1.025919
      7          1           0       -0.810405   -3.497434    2.944280
      8          1           0       -3.229267   -2.982302    3.196672
      9          1           0       -4.427131   -1.780673    1.380503
     10          1           0        0.394302   -2.764736    0.914277
     11         53           0       -0.204158   -1.207314   -1.654402
     12          6           0       -3.514449   -0.935910   -1.002255
     13          8           0       -2.962675   -0.971892   -2.130560
     14          8           0       -4.624941   -0.462282   -0.709390
     15          6           0        1.842052   -0.723481   -1.275147
     16          6           0        2.333288   -0.276619   -0.109330
     17          6           0        3.792971    0.066772   -0.111846
     18          6           0        4.248859    1.299882    0.367385
     19          6           0        4.727946   -0.836634   -0.625421
     20          6           0        5.597679    1.627774    0.311657
     21          1           0        3.539495    2.011179    0.776855
     22          6           0        6.079855   -0.511035   -0.675091
     23          1           0        4.389122   -1.803686   -0.980482
     24          6           0        6.519692    0.722994   -0.209200
     25          1           0        5.930354    2.594020    0.675994
     26          1           0        6.790456   -1.228104   -1.072506
     27          1           0        7.573547    0.977335   -0.245017
     28          6           0        0.032528    1.894499    0.163492
     29          6           0        0.112058    0.952288    1.188383
     30          6           0       -0.971142    0.787961    2.048646
     31          6           0       -2.117323    1.558004    1.884013
     32          6           0       -2.220002    2.489962    0.852395
     33          6           0       -1.125001    2.641618   -0.002758
     34          1           0        0.866725    2.032180   -0.515952
     35          1           0       -0.933877    0.042914    2.836498
     36          1           0       -2.954235    1.411149    2.559921
     37          1           0       -1.177543    3.360191   -0.815433
     38         16           0        1.577426   -0.008379    1.509810
     39          6           0       -3.468416    3.305056    0.650152
     40          1           0       -4.203331    3.106998    1.433261
     41          1           0       -3.243789    4.376042    0.655879
     42          1           0       -3.930527    3.074371   -0.314502
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390640   0.000000
     3  C    2.407226   1.389224   0.000000
     4  C    2.811832   2.428665   1.395301   0.000000
     5  C    2.395552   2.756820   2.379299   1.392244   0.000000
     6  C    1.390175   2.405932   2.776073   2.437219   1.388668
     7  H    1.084488   2.155139   3.393842   3.896245   3.378815
     8  H    2.149913   1.084680   2.147232   3.406598   3.841466
     9  H    3.394983   2.155597   1.084037   2.128879   3.356211
    10  H    2.149973   3.389693   3.858958   3.414473   2.152672
    11  I    4.355287   4.901821   4.396544   3.104047   2.147078
    12  C    4.342667   3.823696   2.533560   1.532984   2.571870
    13  O    5.004673   4.757486   3.597053   2.356075   2.844129
    14  O    5.028639   4.205933   2.819394   2.372602   3.636871
    15  C    5.194867   6.099446   5.948081   4.847702   3.635894
    16  C    5.087925   6.070901   6.120014   5.223425   4.013824
    17  C    6.381144   7.446006   7.585633   6.721497   5.496022
    18  C    7.255176   8.231357   8.353581   7.545708   6.439245
    19  C    7.010608   8.189287   8.402162   7.519865   6.201090
    20  C    8.523108   9.551942   9.722678   8.917769   7.780646
    21  H    7.104055   7.946278   8.005529   7.248942   6.281700
    22  C    8.316039   9.516243   9.765966   8.898247   7.586902
    23  H    6.639958   7.857546   8.086808   7.193737   5.831044
    24  C    9.000706  10.137477  10.366389   9.527572   8.288377
    25  H    9.270929  10.236769  10.390878   9.622651   8.560327
    26  H    8.923540  10.172376  10.459836   9.588574   8.242106
    27  H   10.040062  11.192648  11.444409  10.612234   9.369989
    28  C    5.428009   5.734148   5.292997   4.441413   4.003908
    29  C    4.286343   4.718541   4.565979   3.950345   3.372878
    30  C    3.767415   3.874332   3.754662   3.522318   3.346497
    31  C    4.592075   4.289975   3.818258   3.657662   3.959394
    32  C    5.673954   5.383384   4.655840   4.177611   4.510129
    33  C    6.010471   6.002127   5.316136   4.526751   4.507888
    34  H    6.082135   6.540324   6.121617   5.138137   4.514614
    35  H    3.102862   3.279789   3.534180   3.631776   3.409641
    36  H    4.674845   4.099208   3.662953   3.873430   4.430295
    37  H    6.989900   6.958946   6.162876   5.273022   5.292820
    38  S    4.202748   5.097629   5.337109   4.780595   3.765025
    39  C    6.787109   6.249745   5.345007   4.984414   5.615625
    40  H    6.747259   6.035613   5.176890   5.100989   5.894957
    41  H    7.727077   7.259011   6.409263   6.017000   6.546227
    42  H    7.018836   6.434711   5.352494   4.844604   5.579030
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144397   0.000000
     8  H    3.390051   2.485952   0.000000
     9  H    3.860020   4.298066   2.485410   0.000000
    10  H    1.082905   2.471654   4.287996   4.942870   0.000000
    11  I    3.032840   5.173013   5.986217   5.231911   3.062978
    12  C    3.855047   5.426637   4.679747   2.687777   4.721867
    13  O    4.213347   6.063384   5.700195   3.889257   4.873871
    14  O    4.804484   6.091973   4.853424   2.478898   5.755900
    15  C    3.860198   5.703850   7.128655   6.890050   3.325099
    16  C    3.927935   5.438841   7.013729   7.084140   3.316348
    17  C    5.290308   6.575298   8.339963   8.556298   4.541070
    18  C    6.274694   7.433087   9.069969   9.262237   5.628305
    19  C    5.891523   7.106051   9.084577   9.419680   4.986855
    20  C    7.559522   8.617541  10.367792  10.642216   6.836112
    21  H    6.206525   7.346032   8.752515   8.843623   5.720182
    22  C    7.245565   8.336312  10.380629  10.781196   6.319080
    23  H    5.485556   6.731093   8.767988   9.126944   4.524635
    24  C    7.988174   9.027002  10.971389  11.341447   7.137707
    25  H    8.369137   9.364228  11.015800  11.265512   7.708497
    26  H    7.853832   8.891430  11.031680  11.495950   6.871633
    27  H    9.048586  10.024262  12.009361  12.420354   8.178546
    28  C    4.581041   6.125052   6.604746   5.905638   4.733183
    29  C    3.591128   4.871770   5.538834   5.301908   3.737788
    30  C    3.505600   4.380936   4.542243   4.357540   3.971508
    31  C    4.442788   5.328194   4.855293   4.090904   5.092615
    32  C    5.279080   6.497065   6.038205   4.836180   5.869434
    33  C    5.313596   6.817034   6.803878   5.689826   5.690157
    34  H    5.071108   6.735177   7.463629   6.794064   5.027837
    35  H    3.174868   3.544139   3.814508   4.200978   3.652654
    36  H    4.827774   5.370096   4.447865   3.707853   5.599898
    37  H    6.212631   7.829256   7.780345   6.466099   6.555709
    38  S    3.422026   4.464633   5.898646   6.261985   3.058095
    39  C    6.504745   7.655189   6.787697   5.226584   7.199494
    40  H    6.687454   7.577179   6.413891   4.893076   7.475616
    41  H    7.401818   8.552763   7.784669   6.311142   8.018303
    42  H    6.642786   7.971414   7.035865   5.166344   7.369478
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.384816   0.000000
    13  O    2.809193   1.256512   0.000000
    14  O    4.581642   1.242291   2.245564   0.000000
    15  C    2.136564   5.367653   4.886599   6.496947   0.000000
    16  C    3.113209   5.952143   5.711042   6.986522   1.341688
    17  C    4.469879   7.429441   7.126906   8.455662   2.404965
    18  C    5.495727   8.194122   7.962846   9.110928   3.547482
    19  C    5.051916   8.251602   7.837691   9.360753   2.960292
    20  C    6.750143   9.556659   9.273746  10.483933   4.706494
    21  H    5.503149   7.849121   7.722046   8.659386   3.817118
    22  C    6.397865   9.609278   9.170503  10.704962   4.285344
    23  H    4.680604   7.951097   7.487555   9.117357   2.782307
    24  C    7.143168  10.201219   9.822400  11.218641   5.010873
    25  H    7.583741  10.221606   9.983909  11.075854   5.614889
    26  H    7.018808  10.309286   9.813700  11.446818   4.978193
    27  H    8.200717  11.277304  10.879648  12.291919   6.066628
    28  C    3.603055   4.685214   4.738155   5.292293   3.492547
    29  C    3.584035   4.638507   4.916487   5.295444   3.445297
    30  C    4.275740   4.329912   4.952682   4.745537   4.609352
    31  C    4.881349   4.062279   4.819937   4.134664   5.555369
    32  C    4.900766   4.105109   4.629689   4.115660   5.599369
    33  C    4.288374   4.416691   4.578432   4.731079   4.663290
    34  H    3.596829   5.314201   5.127935   6.034746   3.020151
    35  H    4.718447   4.727946   5.460543   5.143200   5.019838
    36  H    5.672724   4.302514   5.261138   4.121820   6.501444
    37  H    4.744834   4.894131   4.866539   5.148505   5.099576
    38  S    3.824098   5.753084   5.898574   6.603048   2.887453
    39  C    6.027257   4.551742   5.126443   4.168782   6.938081
    40  H    6.643820   4.769844   5.556743   4.184313   7.652105
    41  H    6.763921   5.571311   6.036859   5.213533   7.456527
    42  H    5.832150   4.090046   4.539498   3.625750   6.976331
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499533   0.000000
    18  C    2.526268   1.399306   0.000000
    19  C    2.512838   1.397884   2.404140   0.000000
    20  C    3.802657   2.423438   1.389221   2.776303   0.000000
    21  H    2.733913   2.152849   1.084807   3.389518   2.144652
    22  C    3.796288   2.425065   2.778258   1.391452   2.404302
    23  H    2.705050   2.146750   3.386525   1.084463   3.860719
    24  C    4.305250   2.806262   2.412868   2.411645   1.392848
    25  H    4.668639   3.402364   2.144168   3.861198   1.084917
    26  H    4.658260   3.403599   3.863123   2.146412   3.390379
    27  H    5.389910   3.890966   3.395972   3.395973   2.153372
    28  C    3.175166   4.190147   4.262932   5.488936   5.573509
    29  C    2.850988   4.002981   4.231782   5.272243   5.596157
    30  C    4.087719   5.280588   5.507914   6.501503   6.846300
    31  C    5.210297   6.413954   6.549433   7.673934   7.873909
    32  C    5.413994   6.554194   6.595278   7.843734   7.883648
    33  C    4.526281   5.552313   5.551183   6.836880   6.805965
    34  H    2.765267   3.548105   3.571467   4.811559   4.819794
    35  H    4.410711   5.571032   5.876839   6.694380   7.179682
    36  H    6.158845   7.380413   7.530217   8.614804   8.845161
    37  H    5.104008   6.003970   5.923662   7.247361   7.083448
    38  S    1.806902   2.746644   3.186414   3.894996   4.502777
    39  C    6.860392   7.987169   7.978535   9.271517   9.226155
    40  H    7.520362   8.693169   8.708690   9.977882   9.975265
    41  H    7.303190   8.287051   8.104676   9.610530   9.265152
    42  H    7.106800   8.290908   8.397389   9.505881   9.657714
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863047   0.000000
    23  H    4.285241   2.150067   0.000000
    24  C    3.393125   1.390445   3.393864   0.000000
    25  H    2.462942   3.389565   4.945617   2.152121   0.000000
    26  H    4.947913   1.084934   2.471066   2.150673   4.290183
    27  H    4.287964   2.152051   4.291334   1.084705   2.482341
    28  C    3.562113   6.562010   5.827964   6.602622   5.961237
    29  C    3.610807   6.420938   5.531062   6.562285   6.067157
    30  C    4.843507   7.669595   6.680170   7.823981   7.264755
    31  C    5.781934   8.833100   7.863849   8.926187   8.203521
    32  C    5.779857   8.956942   8.091685   8.979499   8.152929
    33  C    4.771035   7.893111   7.149981   7.884482   7.088089
    34  H    2.969089   5.802585   5.228474   5.810688   5.232279
    35  H    5.303513   7.863240   6.805408   8.080499   7.635024
    36  H    6.760762   9.786464   8.763248   9.894285   9.158837
    37  H    5.158067   8.226537   7.594776   8.159029   7.302984
    38  S    2.909562   5.029743   4.162969   5.283549   5.139622
    39  C    7.127482  10.367656   9.513102  10.352190   9.425663
    40  H    7.847487  11.103118  10.186816  11.106952  10.174880
    41  H    7.184717  10.610624   9.956307  10.460339   9.345636
    42  H    7.623822  10.639215   9.667240  10.712009   9.922137
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482324   0.000000
    28  C    7.546386   7.607565   0.000000
    29  C    7.380158   7.597966   1.394449   0.000000
    30  C    8.605145   8.849207   2.405325   1.392975   0.000000
    31  C    9.790401   9.938960   2.774037   2.412661   1.390613
    32  C    9.935674   9.970254   2.429620   2.813509   2.426412
    33  C    8.875448   8.859643   1.387695   2.408935   2.769111
    34  H    6.784527   6.794672   1.084659   2.154170   3.391608
    35  H    8.749921   9.096436   3.392236   2.153422   1.084986
    36  H   10.729362  10.903673   3.859696   3.390255   2.140660
    37  H    9.198236   9.087627   2.137947   3.387676   3.855116
    38  S    5.944053   6.324912   2.796467   1.781432   2.723913
    39  C   11.347315  11.320096   3.805669   4.317986   3.811553
    40  H   12.080371  12.084989   4.585299   4.829630   4.025380
    41  H   11.622386  11.374428   4.139415   4.823626   4.469794
    42  H   11.576932  11.693849   4.162497   4.806703   4.423811
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394032   0.000000
    33  C    2.391407   1.397609   0.000000
    34  H    3.858655   3.407319   2.145170   0.000000
    35  H    2.145524   3.402768   3.853721   4.293981   0.000000
    36  H    1.085744   2.149089   3.380455   4.944332   2.455690
    37  H    3.379064   2.150737   1.086070   2.456081   4.939666
    38  S    4.030479   4.592860   4.075961   2.961873   2.840665
    39  C    2.529833   1.504599   2.521515   4.666204   4.673925
    40  H    2.637042   2.156788   3.428534   5.537160   4.695426
    41  H    3.273924   2.155008   2.816256   4.874752   5.372783
    42  H    3.228087   2.151530   2.855772   4.913285   5.300797
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283505   0.000000
    38  S    4.863512   4.933951   0.000000
    39  C    2.738336   2.720125   6.097409   0.000000
    40  H    2.388620   3.778376   6.567236   1.092056   0.000000
    41  H    3.535507   2.732414   6.572402   1.094304   1.770739
    42  H    3.461468   2.812747   6.570313   1.094221   1.769227
                   41         42
    41  H    0.000000
    42  H    1.762838   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.775415   -1.437086    2.979392
      2          6           0       -3.098946   -1.023014    2.875992
      3          6           0       -3.654126   -0.778024    1.626313
      4          6           0       -2.909214   -0.931264    0.456488
      5          6           0       -1.575868   -1.306960    0.595714
      6          6           0       -1.004515   -1.580554    1.831473
      7          1           0       -1.337016   -1.646791    3.948900
      8          1           0       -3.702196   -0.902711    3.769383
      9          1           0       -4.688041   -0.466805    1.529884
     10          1           0        0.028879   -1.896004    1.904077
     11         53           0       -0.290398   -1.486769   -1.114602
     12          6           0       -3.584646   -0.737512   -0.905970
     13          8           0       -2.986457   -1.270888   -1.873700
     14          8           0       -4.655376   -0.107793   -0.922661
     15          6           0        1.773449   -1.037182   -0.793178
     16          6           0        2.250883   -0.188905    0.130191
     17          6           0        3.735876    0.018562    0.111333
     18          6           0        4.288466    1.303944    0.089119
     19          6           0        4.600021   -1.079920    0.085454
     20          6           0        5.664243    1.483445    0.018759
     21          1           0        3.634467    2.169015    0.116384
     22          6           0        5.978355   -0.900248    0.021797
     23          1           0        4.184265   -2.080805    0.123366
     24          6           0        6.515712    0.381657   -0.014284
     25          1           0        6.073369    2.487826   -0.010887
     26          1           0        6.632443   -1.765731    0.007947
     27          1           0        7.590082    0.523382   -0.061475
     28          6           0        0.166095    2.061737   -0.688313
     29          6           0        0.103430    1.617922    0.632138
     30          6           0       -1.030148    1.897290    1.391963
     31          6           0       -2.085386    2.612161    0.835875
     32          6           0       -2.046426    3.045546   -0.488506
     33          6           0       -0.902616    2.755898   -1.237581
     34          1           0        1.040991    1.849789   -1.293392
     35          1           0       -1.104102    1.538940    2.413389
     36          1           0       -2.963722    2.814511    1.441202
     37          1           0       -0.845295    3.081100   -2.272234
     38         16           0        1.449645    0.771009    1.434598
     39          6           0       -3.197043    3.793304   -1.105562
     40          1           0       -3.984132    3.985641   -0.373384
     41          1           0       -2.867999    4.754038   -1.513266
     42          1           0       -3.633629    3.221886   -1.930301
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2622166           0.1130735           0.1019840
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3364.3043387995 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3364.2673779607 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3364.2619808922 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.57D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999996   -0.000609    0.001768    0.001974 Ang=  -0.31 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38535168.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   1727.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.77D-15 for   1516   1504.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   3582.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.70D-15 for   1840     55.
 Error on total polarization charges =  0.06455
 SCF Done:  E(RwB97XD) =  -8316.25177113     A.U. after   15 cycles
            NFock= 15  Conv=0.36D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.39
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001891    0.000029784    0.000020097
      2        6          -0.000021719   -0.000031305   -0.000023752
      3        6           0.000008602   -0.000079658    0.000006129
      4        6          -0.000006498    0.000035081   -0.000070125
      5        6           0.000187788   -0.000193408   -0.000110391
      6        6          -0.000052344    0.000115517    0.000126951
      7        1          -0.000005625    0.000003136    0.000011925
      8        1          -0.000004521    0.000013691    0.000007303
      9        1          -0.000016806    0.000011786   -0.000018258
     10        1           0.000015959    0.000000499    0.000122153
     11       53           0.000056901   -0.000108518   -0.000244858
     12        6          -0.000073864   -0.000168827    0.000027981
     13        8          -0.000015259    0.000149912    0.000114881
     14        8          -0.000049381    0.000174273   -0.000042516
     15        6          -0.000042583    0.000059383    0.000219186
     16        6           0.000067953   -0.000060933   -0.000082397
     17        6           0.000067161   -0.000038166   -0.000053906
     18        6          -0.000050352    0.000007624   -0.000012879
     19        6          -0.000021084    0.000005068    0.000005029
     20        6           0.000012796   -0.000008527    0.000012607
     21        1          -0.000029230    0.000013688    0.000015937
     22        6          -0.000007342   -0.000007800    0.000014444
     23        1          -0.000002227   -0.000002735   -0.000013823
     24        6          -0.000007689    0.000021780    0.000019373
     25        1          -0.000004097    0.000002657    0.000002450
     26        1          -0.000003555    0.000008992   -0.000000605
     27        1          -0.000002698    0.000010317    0.000000064
     28        6          -0.000067851    0.000309457   -0.000041581
     29        6          -0.000193053   -0.000098394    0.000375135
     30        6           0.000174526   -0.000143441   -0.000077435
     31        6          -0.000098470    0.000038985   -0.000203047
     32        6           0.000021436   -0.000063613    0.000492918
     33        6           0.000158763   -0.000062672   -0.000103262
     34        1           0.000014404    0.000002461   -0.000035234
     35        1           0.000035914    0.000081268    0.000082805
     36        1           0.000020816    0.000025717   -0.000015896
     37        1           0.000005786    0.000039556   -0.000006005
     38       16          -0.000096958    0.000027431   -0.000278457
     39        6           0.000104515    0.000031290   -0.000112100
     40        1           0.000012071   -0.000130633   -0.000025203
     41        1           0.000032870   -0.000084138   -0.000040988
     42        1          -0.000126944    0.000063412   -0.000064651
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000492918 RMS     0.000100928

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000558575 RMS     0.000102674
 Search for a local minimum.
 Step number  48 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41   42
                                                     43   44   45   46   47
                                                     48
 DE= -1.08D-04 DEPred=-1.08D-04 R= 9.99D-01
 TightC=F SS=  1.41D+00  RLast= 2.07D-01 DXNew= 8.4090D-02 6.2158D-01
 Trust test= 9.99D-01 RLast= 2.07D-01 DXMaxT set to 8.41D-02
 ITU=  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1
 ITU= -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1
 ITU= -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00000   0.00338   0.00568   0.00796   0.01081
     Eigenvalues ---    0.01444   0.01519   0.01698   0.01742   0.01763
     Eigenvalues ---    0.01796   0.01828   0.01856   0.01885   0.02068
     Eigenvalues ---    0.02121   0.02239   0.02329   0.02397   0.02420
     Eigenvalues ---    0.02495   0.02546   0.02558   0.02666   0.02715
     Eigenvalues ---    0.02777   0.02832   0.02860   0.02900   0.02919
     Eigenvalues ---    0.02958   0.03083   0.04026   0.05550   0.05790
     Eigenvalues ---    0.06424   0.07933   0.10544   0.10694   0.11104
     Eigenvalues ---    0.11154   0.11169   0.11356   0.11590   0.11803
     Eigenvalues ---    0.12108   0.12198   0.12204   0.12233   0.12424
     Eigenvalues ---    0.12478   0.12608   0.12840   0.13449   0.14553
     Eigenvalues ---    0.14616   0.15280   0.17093   0.17637   0.18237
     Eigenvalues ---    0.18717   0.18739   0.19220   0.19299   0.19469
     Eigenvalues ---    0.19491   0.19598   0.19860   0.20234   0.20651
     Eigenvalues ---    0.21707   0.22248   0.24407   0.25978   0.26126
     Eigenvalues ---    0.28010   0.28750   0.29630   0.30831   0.32430
     Eigenvalues ---    0.32827   0.33508   0.33960   0.34586   0.35032
     Eigenvalues ---    0.35931   0.36023   0.36087   0.36109   0.36168
     Eigenvalues ---    0.36244   0.36260   0.36289   0.36309   0.36407
     Eigenvalues ---    0.36479   0.36516   0.37213   0.39235   0.40197
     Eigenvalues ---    0.42252   0.42397   0.42553   0.42712   0.43480
     Eigenvalues ---    0.47334   0.47448   0.47714   0.47812   0.48021
     Eigenvalues ---    0.48224   0.51455   0.51678   0.51825   0.54726
     Eigenvalues ---    0.56964   0.66474   0.79418   0.88801   3.50673
 Eigenvalue     1 is   4.92D-06 Eigenvector:
                          D91       D94       D92       D95       D90
   1                   -0.40107  -0.40100  -0.40086  -0.40079  -0.39595
                          D93       D76       D77       D39       D38
   1                   -0.39588   0.09395   0.09089   0.08666   0.05553
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    48   47   46   45   44   43   42   41   40   39
 RFO step:  Lambda=-2.08244121D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 RFO-DIIS uses    6 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:   -0.11949   -0.05444   -0.23717    0.31526    1.57579
                  RFO-DIIS coefs:   -0.47995    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00918757 RMS(Int)=  0.00011010
 Iteration  2 RMS(Cart)=  0.00011541 RMS(Int)=  0.00000159
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000159
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62793  -0.00002  -0.00002   0.00001  -0.00002   2.62791
    R2        2.62705   0.00004   0.00003  -0.00001   0.00002   2.62707
    R3        2.04939   0.00000  -0.00000   0.00000   0.00000   2.04939
    R4        2.62525  -0.00006  -0.00011   0.00000  -0.00010   2.62515
    R5        2.04975   0.00001  -0.00001  -0.00000  -0.00002   2.04973
    R6        2.63674   0.00000   0.00008   0.00000   0.00009   2.63682
    R7        2.04853   0.00002   0.00003   0.00001   0.00004   2.04858
    R8        2.63096   0.00023   0.00018   0.00006   0.00024   2.63120
    R9        2.89692   0.00006  -0.00014   0.00010  -0.00004   2.89688
   R10        2.62420   0.00015   0.00011   0.00006   0.00017   2.62437
   R11        4.05739   0.00015   0.00076   0.00034   0.00110   4.05849
   R12        2.04639   0.00000  -0.00001  -0.00004  -0.00005   2.04635
   R13        4.03752   0.00000  -0.00056  -0.00013  -0.00069   4.03683
   R14        2.37446  -0.00012  -0.00008  -0.00002  -0.00009   2.37437
   R15        2.34759   0.00010  -0.00001   0.00001   0.00000   2.34759
   R16        2.53542  -0.00014  -0.00029  -0.00017  -0.00046   2.53497
   R17        2.83371  -0.00005  -0.00020   0.00004  -0.00016   2.83355
   R18        3.41455  -0.00003  -0.00029   0.00023  -0.00006   3.41449
   R19        2.64430  -0.00002  -0.00001   0.00001  -0.00000   2.64430
   R20        2.64162  -0.00004   0.00001  -0.00005  -0.00004   2.64158
   R21        2.62525  -0.00002   0.00002  -0.00001   0.00001   2.62525
   R22        2.04999   0.00003   0.00000   0.00003   0.00003   2.05002
   R23        2.62946   0.00000  -0.00005   0.00002  -0.00004   2.62943
   R24        2.04934   0.00001   0.00001   0.00001   0.00003   2.04937
   R25        2.63210  -0.00002  -0.00005   0.00001  -0.00005   2.63206
   R26        2.05020  -0.00000  -0.00001  -0.00000  -0.00001   2.05019
   R27        2.62756   0.00003   0.00004  -0.00000   0.00004   2.62760
   R28        2.05023  -0.00001  -0.00001  -0.00000  -0.00001   2.05022
   R29        2.04979  -0.00000  -0.00001  -0.00000  -0.00001   2.04979
   R30        2.63513   0.00018   0.00068   0.00009   0.00076   2.63589
   R31        2.62236  -0.00020  -0.00069  -0.00004  -0.00073   2.62163
   R32        2.04971   0.00003   0.00006   0.00002   0.00008   2.04979
   R33        2.63234  -0.00017  -0.00066  -0.00008  -0.00073   2.63161
   R34        3.36642  -0.00012  -0.00024  -0.00010  -0.00034   3.36608
   R35        2.62788   0.00002   0.00063   0.00001   0.00065   2.62852
   R36        2.05033   0.00001  -0.00012   0.00002  -0.00010   2.05023
   R37        2.63434  -0.00017  -0.00070  -0.00010  -0.00080   2.63354
   R38        2.05176  -0.00003  -0.00003  -0.00002  -0.00004   2.05172
   R39        2.64110   0.00008   0.00063   0.00004   0.00067   2.64177
   R40        2.84328  -0.00005  -0.00007  -0.00002  -0.00009   2.84320
   R41        2.05238   0.00003   0.00009   0.00001   0.00010   2.05248
   R42        2.06369  -0.00000   0.00007  -0.00004   0.00003   2.06371
   R43        2.06794  -0.00007  -0.00013   0.00003  -0.00010   2.06784
   R44        2.06778   0.00009   0.00015   0.00003   0.00018   2.06795
    A1        2.09106   0.00005   0.00015   0.00001   0.00016   2.09121
    A2        2.10457  -0.00003  -0.00003  -0.00001  -0.00004   2.10453
    A3        2.08756  -0.00001  -0.00011  -0.00000  -0.00012   2.08744
    A4        2.09410  -0.00000  -0.00008  -0.00001  -0.00009   2.09401
    A5        2.09566   0.00001   0.00008   0.00002   0.00010   2.09576
    A6        2.09335  -0.00000   0.00001  -0.00001  -0.00000   2.09335
    A7        2.11936   0.00004  -0.00002   0.00001  -0.00001   2.11936
    A8        2.10808  -0.00000   0.00000  -0.00004  -0.00004   2.10804
    A9        2.05572  -0.00004   0.00002   0.00003   0.00005   2.05577
   A10        2.04551   0.00003   0.00029   0.00001   0.00030   2.04581
   A11        2.08982  -0.00015  -0.00039  -0.00003  -0.00042   2.08940
   A12        2.14712   0.00012   0.00013   0.00002   0.00015   2.14727
   A13        2.13671  -0.00014  -0.00031  -0.00006  -0.00037   2.13634
   A14        2.11334  -0.00024  -0.00114   0.00004  -0.00111   2.11224
   A15        2.03313   0.00038   0.00146   0.00002   0.00147   2.03460
   A16        2.07867   0.00002   0.00013   0.00002   0.00014   2.07882
   A17        2.09888  -0.00012  -0.00042  -0.00005  -0.00046   2.09842
   A18        2.10561   0.00010   0.00030   0.00003   0.00032   2.10594
   A19        2.02736   0.00024   0.00003   0.00035   0.00038   2.02774
   A20        2.00545  -0.00001  -0.00005  -0.00005  -0.00010   2.00534
   A21        2.04402   0.00012   0.00029   0.00015   0.00044   2.04446
   A22        2.23337  -0.00010  -0.00020  -0.00010  -0.00029   2.23308
   A23        2.18991   0.00027   0.00021   0.00059   0.00080   2.19070
   A24        2.01664   0.00002   0.00082   0.00014   0.00095   2.01759
   A25        2.31164   0.00004  -0.00102   0.00013  -0.00090   2.31074
   A26        1.95488  -0.00006   0.00021  -0.00027  -0.00006   1.95482
   A27        2.11573  -0.00018  -0.00018  -0.00019  -0.00037   2.11536
   A28        2.09867   0.00012   0.00013   0.00018   0.00031   2.09898
   A29        2.06852   0.00006   0.00007   0.00002   0.00009   2.06861
   A30        2.10665  -0.00001  -0.00003  -0.00000  -0.00003   2.10662
   A31        2.08753  -0.00001   0.00001   0.00002   0.00003   2.08756
   A32        2.08895   0.00002   0.00003  -0.00002   0.00001   2.08895
   A33        2.10799  -0.00005  -0.00008  -0.00002  -0.00009   2.10790
   A34        2.08015   0.00003   0.00013  -0.00004   0.00010   2.08025
   A35        2.09501   0.00002  -0.00006   0.00005  -0.00000   2.09501
   A36        2.09947  -0.00002   0.00000  -0.00001  -0.00000   2.09947
   A37        2.08801   0.00000  -0.00003   0.00001  -0.00002   2.08799
   A38        2.09571   0.00001   0.00002  -0.00000   0.00002   2.09573
   A39        2.09792   0.00001   0.00005   0.00001   0.00007   2.09799
   A40        2.08837  -0.00000  -0.00003  -0.00001  -0.00005   2.08833
   A41        2.09686  -0.00000  -0.00002   0.00000  -0.00002   2.09684
   A42        2.08566   0.00001  -0.00001  -0.00001  -0.00002   2.08564
   A43        2.09806  -0.00001  -0.00001  -0.00001  -0.00001   2.09804
   A44        2.09945   0.00000   0.00002   0.00001   0.00003   2.09948
   A45        2.09371  -0.00005  -0.00017   0.00003  -0.00014   2.09357
   A46        2.09706   0.00004  -0.00011   0.00001  -0.00010   2.09696
   A47        2.09225   0.00001   0.00027  -0.00004   0.00023   2.09247
   A48        2.08204   0.00010   0.00035  -0.00000   0.00035   2.08239
   A49        2.14588  -0.00003  -0.00131   0.00002  -0.00129   2.14458
   A50        2.05398  -0.00007   0.00092   0.00002   0.00093   2.05492
   A51        2.09728  -0.00008  -0.00028  -0.00005  -0.00033   2.09695
   A52        2.09757   0.00005   0.00022   0.00007   0.00029   2.09786
   A53        2.08809   0.00003   0.00010  -0.00003   0.00007   2.08816
   A54        2.11591  -0.00000  -0.00001   0.00007   0.00006   2.11597
   A55        2.07914   0.00002   0.00002  -0.00002  -0.00000   2.07914
   A56        2.08787  -0.00001   0.00001  -0.00006  -0.00006   2.08781
   A57        2.05741   0.00010   0.00024  -0.00000   0.00023   2.05764
   A58        2.12088   0.00005   0.00083  -0.00003   0.00081   2.12168
   A59        2.10488  -0.00015  -0.00107   0.00003  -0.00105   2.10383
   A60        2.11976  -0.00006  -0.00014  -0.00005  -0.00019   2.11957
   A61        2.07854   0.00003   0.00037   0.00000   0.00038   2.07892
   A62        2.08488   0.00003  -0.00023   0.00005  -0.00018   2.08469
   A63        1.83638   0.00055   0.00046   0.00013   0.00059   1.83697
   A64        1.94308  -0.00014  -0.00093  -0.00003  -0.00096   1.94212
   A65        1.93817  -0.00006  -0.00027   0.00005  -0.00022   1.93795
   A66        1.93339   0.00020   0.00122  -0.00022   0.00100   1.93439
   A67        1.88797   0.00011   0.00047   0.00009   0.00056   1.88853
   A68        1.88572  -0.00005   0.00003  -0.00023  -0.00020   1.88552
   A69        1.87301  -0.00006  -0.00051   0.00035  -0.00016   1.87285
    D1        0.02081  -0.00005  -0.00187   0.00010  -0.00177   0.01903
    D2       -3.13383   0.00000  -0.00097   0.00003  -0.00094  -3.13477
    D3       -3.12394  -0.00004  -0.00143   0.00010  -0.00133  -3.12527
    D4        0.00460   0.00001  -0.00052   0.00002  -0.00050   0.00410
    D5       -0.00117  -0.00001  -0.00007   0.00015   0.00008  -0.00109
    D6        3.13426   0.00000   0.00048   0.00016   0.00064   3.13490
    D7       -3.13964  -0.00001  -0.00051   0.00016  -0.00036  -3.13999
    D8       -0.00421  -0.00001   0.00004   0.00016   0.00020  -0.00401
    D9       -0.00579   0.00002   0.00101  -0.00022   0.00079  -0.00500
   D10        3.12810   0.00007   0.00180  -0.00009   0.00171   3.12981
   D11       -3.13435  -0.00003   0.00010  -0.00014  -0.00004  -3.13439
   D12       -0.00046   0.00002   0.00089  -0.00001   0.00088   0.00041
   D13       -0.02798   0.00006   0.00176   0.00007   0.00183  -0.02615
   D14        3.07366   0.00013   0.00265   0.00005   0.00270   3.07636
   D15        3.12110   0.00001   0.00099  -0.00006   0.00094   3.12203
   D16       -0.06045   0.00008   0.00189  -0.00008   0.00181  -0.05864
   D17        0.04864  -0.00012  -0.00381   0.00020  -0.00361   0.04503
   D18       -3.08992  -0.00003  -0.00322   0.00049  -0.00274  -3.09266
   D19       -3.05157  -0.00019  -0.00472   0.00022  -0.00451  -3.05608
   D20        0.09305  -0.00010  -0.00414   0.00051  -0.00363   0.08942
   D21       -2.78354  -0.00020   0.00435  -0.00033   0.00402  -2.77952
   D22        0.33219   0.00009   0.00601  -0.00034   0.00567   0.33787
   D23        0.31567  -0.00012   0.00530  -0.00035   0.00495   0.32062
   D24       -2.85179   0.00017   0.00696  -0.00036   0.00660  -2.84518
   D25       -0.03471   0.00010   0.00301  -0.00031   0.00271  -0.03200
   D26        3.11307   0.00009   0.00246  -0.00031   0.00215   3.11522
   D27        3.10399   0.00001   0.00245  -0.00059   0.00186   3.10585
   D28       -0.03142   0.00000   0.00190  -0.00059   0.00131  -0.03011
   D29        2.59263  -0.00010   0.00084  -0.00113  -0.00029   2.59234
   D30       -0.54611  -0.00002   0.00139  -0.00086   0.00054  -0.54557
   D31       -0.49292   0.00056  -0.00047   0.00096   0.00050  -0.49242
   D32       -3.08428   0.00029  -0.00061   0.00087   0.00025  -3.08403
   D33        0.06671   0.00034   0.00038   0.00115   0.00154   0.06825
   D34        2.25361   0.00003   0.00464  -0.00008   0.00456   2.25818
   D35       -0.86294   0.00004   0.00373  -0.00044   0.00328  -0.85966
   D36       -0.89546  -0.00000   0.00383  -0.00030   0.00353  -0.89193
   D37        2.27117   0.00000   0.00291  -0.00067   0.00225   2.27342
   D38       -0.87668  -0.00004  -0.00321  -0.00093  -0.00414  -0.88082
   D39        2.27406   0.00000  -0.00224  -0.00065  -0.00289   2.27117
   D40       -3.09717  -0.00000  -0.00143  -0.00047  -0.00190  -3.09907
   D41        0.03286   0.00000  -0.00071  -0.00042  -0.00113   0.03173
   D42        0.01980  -0.00001  -0.00053  -0.00010  -0.00063   0.01917
   D43       -3.13335  -0.00000   0.00019  -0.00005   0.00014  -3.13322
   D44        3.10311  -0.00000   0.00122   0.00049   0.00171   3.10482
   D45       -0.04665   0.00000   0.00092   0.00057   0.00149  -0.04516
   D46       -0.01411   0.00000   0.00033   0.00013   0.00046  -0.01364
   D47        3.11932   0.00001   0.00003   0.00021   0.00024   3.11956
   D48       -0.01374   0.00001   0.00031   0.00000   0.00031  -0.01343
   D49        3.12734   0.00000   0.00055   0.00003   0.00059   3.12792
   D50        3.13942  -0.00000  -0.00041  -0.00004  -0.00046   3.13897
   D51       -0.00269  -0.00000  -0.00017  -0.00001  -0.00018  -0.00287
   D52        0.00231  -0.00000   0.00009  -0.00006   0.00003   0.00233
   D53        3.13593   0.00001  -0.00017  -0.00009  -0.00027   3.13566
   D54       -3.13105  -0.00001   0.00039  -0.00015   0.00025  -3.13080
   D55        0.00258  -0.00000   0.00013  -0.00017  -0.00005   0.00253
   D56        0.00156  -0.00000   0.00012   0.00006   0.00019   0.00175
   D57       -3.13332  -0.00001   0.00019   0.00001   0.00021  -3.13311
   D58       -3.13951   0.00000  -0.00012   0.00004  -0.00009  -3.13960
   D59        0.00879  -0.00000  -0.00005  -0.00001  -0.00007   0.00873
   D60        0.00411  -0.00000  -0.00032  -0.00003  -0.00036   0.00376
   D61        3.13899   0.00000  -0.00039   0.00001  -0.00038   3.13861
   D62       -3.12947  -0.00001  -0.00006  -0.00000  -0.00006  -3.12953
   D63        0.00540  -0.00000  -0.00012   0.00004  -0.00008   0.00532
   D64       -0.01699  -0.00005  -0.00184  -0.00025  -0.00208  -0.01907
   D65       -3.10288  -0.00009  -0.00096  -0.00092  -0.00188  -3.10476
   D66       -3.13883  -0.00001  -0.00097   0.00006  -0.00091  -3.13974
   D67        0.05846  -0.00005  -0.00010  -0.00061  -0.00071   0.05776
   D68        0.01851  -0.00001   0.00020   0.00005   0.00026   0.01877
   D69       -3.12458   0.00003   0.00002   0.00049   0.00051  -3.12407
   D70        3.14041  -0.00006  -0.00067  -0.00025  -0.00091   3.13950
   D71       -0.00268  -0.00002  -0.00085   0.00019  -0.00066  -0.00334
   D72       -0.00068   0.00008   0.00202   0.00012   0.00215   0.00147
   D73        3.11655   0.00006   0.00432  -0.00058   0.00374   3.12028
   D74        3.08813   0.00012   0.00111   0.00076   0.00188   3.09001
   D75       -0.07783   0.00010   0.00341   0.00005   0.00347  -0.07436
   D76       -0.58024  -0.00016  -0.00527   0.00018  -0.00509  -0.58533
   D77        2.61621  -0.00021  -0.00439  -0.00048  -0.00487   2.61134
   D78        0.01749  -0.00005  -0.00057   0.00020  -0.00038   0.01711
   D79        3.13425  -0.00004  -0.00024  -0.00036  -0.00060   3.13365
   D80       -3.09987  -0.00003  -0.00286   0.00090  -0.00196  -3.10184
   D81        0.01689  -0.00002  -0.00253   0.00035  -0.00219   0.01470
   D82       -0.01600  -0.00002  -0.00104  -0.00038  -0.00143  -0.01742
   D83        3.11797  -0.00006  -0.00240  -0.00028  -0.00268   3.11529
   D84       -3.13264  -0.00002  -0.00138   0.00017  -0.00120  -3.13384
   D85        0.00133  -0.00007  -0.00274   0.00028  -0.00246  -0.00113
   D86       -0.00201   0.00004   0.00123   0.00026   0.00148  -0.00053
   D87        3.14108   0.00001   0.00142  -0.00019   0.00123  -3.14087
   D88       -3.13605   0.00009   0.00257   0.00015   0.00272  -3.13333
   D89        0.00705   0.00005   0.00276  -0.00029   0.00247   0.00951
   D90        0.06336  -0.00001  -0.02522  -0.00032  -0.02555   0.03782
   D91        2.16822  -0.00000  -0.02545  -0.00019  -0.02564   2.14259
   D92       -2.03541   0.00002  -0.02546   0.00013  -0.02533  -2.06074
   D93       -3.08606  -0.00005  -0.02662  -0.00022  -0.02683  -3.11290
   D94       -0.98120  -0.00005  -0.02684  -0.00008  -0.02692  -1.00812
   D95        1.09835  -0.00003  -0.02686   0.00024  -0.02662   1.07173
         Item               Value     Threshold  Converged?
 Maximum Force            0.000559     0.000450     NO 
 RMS     Force            0.000103     0.000300     YES
 Maximum Displacement     0.048291     0.001800     NO 
 RMS     Displacement     0.009192     0.001200     NO 
 Predicted change in Energy=-9.055630D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.345278   -2.959558    2.173319
      2          6           0       -2.699767   -2.674698    2.307760
      3          6           0       -3.372107   -2.004430    1.293615
      4          6           0       -2.716556   -1.598331    0.130719
      5          6           0       -1.352700   -1.864448    0.042533
      6          6           0       -0.663039   -2.551848    1.032732
      7          1           0       -0.814236   -3.495588    2.952282
      8          1           0       -3.234773   -2.985254    3.198734
      9          1           0       -4.430271   -1.785317    1.380009
     10          1           0        0.393127   -2.764673    0.923881
     11         53           0       -0.205411   -1.214059   -1.652509
     12          6           0       -3.513890   -0.938148   -0.999938
     13          8           0       -2.963169   -0.977696   -2.128583
     14          8           0       -4.621588   -0.458162   -0.706835
     15          6           0        1.840248   -0.727751   -1.275499
     16          6           0        2.332704   -0.278365   -0.111446
     17          6           0        3.791907    0.066686   -0.115369
     18          6           0        4.246675    1.299111    0.366679
     19          6           0        4.727536   -0.834561   -0.631485
     20          6           0        5.595244    1.628209    0.311920
     21          1           0        3.536744    2.008652    0.778255
     22          6           0        6.079134   -0.507640   -0.680349
     23          1           0        4.389568   -1.801032   -0.988979
     24          6           0        6.518009    0.725484   -0.211102
     25          1           0        5.927133    2.593698    0.678959
     26          1           0        6.790334   -1.223119   -1.079543
     27          1           0        7.571686    0.980679   -0.245986
     28          6           0        0.038229    1.900282    0.167953
     29          6           0        0.113782    0.952960    1.188975
     30          6           0       -0.971326    0.785929    2.045677
     31          6           0       -2.117243    1.556772    1.880050
     32          6           0       -2.216784    2.491840    0.851514
     33          6           0       -1.118461    2.647785    0.000826
     34          1           0        0.874790    2.040413   -0.508144
     35          1           0       -0.935740    0.039587    2.832310
     36          1           0       -2.956268    1.407620    2.552791
     37          1           0       -1.168535    3.370028   -0.808817
     38         16           0        1.577968   -0.009929    1.508153
     39          6           0       -3.465262    3.305730    0.645188
     40          1           0       -4.213345    3.084452    1.409403
     41          1           0       -3.246114    4.377200    0.681434
     42          1           0       -3.908598    3.097047   -0.333295
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390632   0.000000
     3  C    2.407111   1.389169   0.000000
     4  C    2.811682   2.428653   1.395347   0.000000
     5  C    2.395740   2.757236   2.379666   1.392372   0.000000
     6  C    1.390186   2.406044   2.776109   2.437161   1.388757
     7  H    1.084489   2.155108   3.393734   3.896103   3.378935
     8  H    2.149959   1.084670   2.147173   3.406584   3.841875
     9  H    3.394903   2.155543   1.084060   2.128969   3.356568
    10  H    2.149681   3.389573   3.858972   3.414614   2.152926
    11  I    4.356952   4.902959   4.396852   3.103775   2.147660
    12  C    4.342641   3.823515   2.533268   1.532961   2.572065
    13  O    5.005168   4.757135   3.596228   2.355940   2.844940
    14  O    5.028566   4.206449   2.820275   2.372895   3.636595
    15  C    5.198354   6.102629   5.949698   4.847661   3.636510
    16  C    5.092789   6.076243   6.123592   5.224555   4.015168
    17  C    6.386464   7.451749   7.589325   6.722568   5.497380
    18  C    7.257420   8.234804   8.355743   7.545689   6.439423
    19  C    7.018661   8.196956   8.407070   7.521888   6.203566
    20  C    8.525448   9.555396   9.724875   8.917927   7.781077
    21  H    7.103764   7.947781   8.006413   7.247992   6.280832
    22  C    8.323294   9.523342   9.770511   8.900090   7.589179
    23  H    6.650622   7.867048   8.092911   7.196653   5.834525
    24  C    9.005347  10.142647  10.369716   9.528596   8.289761
    25  H    9.271446  10.238768  10.392134   9.622215   8.560144
    26  H    8.932218  10.180516  10.465063   9.590958   8.244959
    27  H   10.044439  11.197595  11.447614  10.613252   9.371374
    28  C    5.436325   5.745071   5.305119   4.453147   4.015421
    29  C    4.290173   4.725213   4.572585   3.954719   3.376787
    30  C    3.766272   3.877130   3.757054   3.521021   3.344030
    31  C    4.591206   4.292739   3.821093   3.657049   3.957998
    32  C    5.676657   5.389531   4.663333   4.183158   4.514238
    33  C    6.017762   6.012595   5.328539   4.538752   4.518501
    34  H    6.092508   6.552789   6.135408   5.152317   4.529116
    35  H    3.097880   3.279373   3.532913   3.626661   3.403243
    36  H    4.670282   4.097701   3.660674   3.867769   4.424846
    37  H    6.999146   6.971115   6.177440   5.288070   5.306454
    38  S    4.205725   5.102880   5.341096   4.781556   3.765116
    39  C    6.788471   6.254250   5.350414   4.987489   5.617548
    40  H    6.733456   6.022107   5.159245   5.079750   5.877350
    41  H    7.724436   7.257596   6.412164   6.024175   6.553731
    42  H    7.038194   6.461384   5.381424   4.866502   5.593772
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144336   0.000000
     8  H    3.390165   2.485996   0.000000
     9  H    3.860079   4.297997   2.485322   0.000000
    10  H    1.082880   2.471108   4.287804   4.942910   0.000000
    11  I    3.034736   5.174954   5.987380   5.231821   3.066013
    12  C    3.855273   5.426663   4.679464   2.687303   4.722505
    13  O    4.214554   6.064064   5.699505   3.887783   4.876017
    14  O    4.804137   6.091881   4.854165   2.480496   5.755571
    15  C    3.862862   5.708006   7.132384   6.891268   3.328736
    16  C    3.930947   5.444280   7.020066   7.087537   3.318974
    17  C    5.293524   6.581552   8.346966   8.559806   4.544044
    18  C    6.275253   7.435543   9.074600   9.264444   5.628023
    19  C    5.897201   7.115875   9.093646   9.424196   4.993155
    20  C    7.560328   8.620107  10.372412  10.644432   6.836222
    21  H    6.204925   7.345344   8.755070   8.844752   5.717357
    22  C    7.250540   8.345202  10.389163  10.785413   6.324431
    23  H    5.493621   6.744230   8.778946   9.132465   4.534223
    24  C    7.990962   9.032511  10.977855  11.344628   7.140277
    25  H    8.368522   9.364478  11.018823  11.266901   7.706967
    26  H    7.860025   8.902203  11.041355  11.500759   6.878543
    27  H    9.051219  10.029436  12.015584  12.423428   8.180951
    28  C    4.589235   6.131443   6.615635   5.917788   4.739112
    29  C    3.593263   4.874428   5.546303   5.308773   3.737526
    30  C    3.501694   4.379269   4.546927   4.361046   3.965720
    31  C    4.439980   5.326710   4.859814   4.095082   5.088330
    32  C    5.280697   6.498435   6.045188   4.844884   5.869225
    33  C    5.320566   6.822365   6.814434   5.702861   5.694877
    34  H    5.082133   6.743490   7.475745   6.807717   5.037018
    35  H    3.166762   3.539296   3.816998   4.201333   3.643057
    36  H    4.821501   5.365570   4.448837   3.707149   5.592837
    37  H    6.222174   7.836331   7.792266   6.481317   6.563200
    38  S    3.421913   4.467434   5.905344   6.266367   3.055133
    39  C    6.504911   7.655621   6.793393   5.233542   7.198237
    40  H    6.671914   7.565139   6.403173   4.874686   7.461071
    41  H    7.403202   8.547021   7.780916   6.314020   8.019302
    42  H    6.656553   7.989550   7.065666   5.200483   7.378691
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.383491   0.000000
    13  O    2.808513   1.256463   0.000000
    14  O    4.579116   1.242293   2.245359   0.000000
    15  C    2.136201   5.365352   4.884981   6.492410   0.000000
    16  C    3.113266   5.950411   5.710007   6.982048   1.341447
    17  C    4.470084   7.427437   7.125645   8.450574   2.405411
    18  C    5.496745   8.191419   7.961911   9.104204   3.549057
    19  C    5.051779   8.250308   7.836372   9.357001   2.960167
    20  C    6.751672   9.554240   9.273254  10.477332   4.708550
    21  H    5.504380   7.845830   7.721195   8.651534   3.818888
    22  C    6.398408   9.607996   9.169601  10.700870   4.286118
    23  H    4.679598   7.950430   7.485942   9.115034   2.780838
    24  C    7.144498  10.199457   9.821929  11.213268   5.012612
    25  H    7.585700  10.218882   9.983717  11.068414   5.617344
    26  H    7.019175  10.308471   9.812825  11.443603   4.978668
    27  H    8.202342  11.275652  10.879456  12.286520   6.068608
    28  C    3.615600   4.694487   4.750287   5.295414   3.498197
    29  C    3.587741   4.639788   4.919477   5.292362   3.446608
    30  C    4.273542   4.325834   4.949976   4.737985   4.607210
    31  C    4.879712   4.058273   4.817496   4.125976   5.553222
    32  C    4.904023   4.107941   4.634194   4.112669   5.599059
    33  C    4.298955   4.427022   4.591453   4.734933   4.666605
    34  H    3.614968   5.326744   5.144389   6.040905   3.030458
    35  H    4.713662   4.721117   5.454887   5.134080   5.016872
    36  H    5.667889   4.293653   5.254051   4.108479   6.497860
    37  H    4.759546   4.908931   4.885202   5.156454   5.105131
    38  S    3.823631   5.751446   5.897826   6.598604   2.886655
    39  C    6.027813   4.551846   5.127733   4.163164   6.935880
    40  H    6.626918   4.740830   5.530039   4.146714   7.641177
    41  H    6.779037   5.581365   6.054021   5.215356   7.467342
    42  H    5.834342   4.108893   4.551969   3.645188   6.968935
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499449   0.000000
    18  C    2.525929   1.399306   0.000000
    19  C    2.512969   1.397863   2.404186   0.000000
    20  C    3.802425   2.423419   1.389224   2.776359   0.000000
    21  H    2.733446   2.152883   1.084825   3.389574   2.144674
    22  C    3.796308   2.424966   2.778223   1.391432   2.404287
    23  H    2.705415   2.146803   3.386608   1.084477   3.860789
    24  C    4.305162   2.806209   2.412848   2.411691   1.392824
    25  H    4.668340   3.402343   2.144158   3.861250   1.084913
    26  H    4.658351   3.403497   3.863082   2.146362   3.390351
    27  H    5.389826   3.890909   3.395947   3.396012   2.153341
    28  C    3.176347   4.187176   4.255809   5.487081   5.565534
    29  C    2.851468   4.001924   4.228096   5.272193   5.592103
    30  C    4.086872   5.279756   5.505445   6.501554   6.843625
    31  C    5.209205   6.412496   6.546459   7.673153   7.870616
    32  C    5.412871   6.551382   6.590445   7.841416   7.878122
    33  C    4.526091   5.548629   5.544137   6.833902   6.797805
    34  H    2.767601   3.543930   3.561524   4.808777   4.808857
    35  H    4.410161   5.571373   5.875641   6.695872   7.178429
    36  H    6.157429   7.379367   7.528163   8.614396   8.842993
    37  H    5.104486   5.999911   5.915656   7.243871   7.073804
    38  S    1.806872   2.746493   3.184108   3.895875   4.500331
    39  C    6.858180   7.983505   7.973585   9.267892   9.220516
    40  H    7.514804   8.689989   8.708998   9.973125   9.976650
    41  H    7.309320   8.291512   8.106516   9.615888   9.266235
    42  H    7.099047   8.278185   8.380394   9.493643   9.638298
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863029   0.000000
    23  H    4.285338   2.150058   0.000000
    24  C    3.393123   1.390466   3.393912   0.000000
    25  H    2.462944   3.389560   4.945683   2.152108   0.000000
    26  H    4.947889   1.084929   2.471005   2.150675   4.290167
    27  H    4.287954   2.152086   4.291367   1.084701   2.482319
    28  C    3.553001   6.558219   5.828582   6.596315   5.951566
    29  C    3.605530   6.419747   5.532658   6.559427   6.061945
    30  C    4.839846   7.668998   6.681369   7.822202   7.261176
    31  C    5.778037   8.831650   7.864144   8.923650   8.199378
    32  C    5.774247   8.953532   8.090739   8.974730   8.146381
    33  C    4.762753   7.888351   7.149131   7.877552   7.078360
    34  H    2.956659   5.797191   5.228917   5.801999   5.219339
    35  H    5.300894   7.864267   6.808013   8.080296   7.632786
    36  H    6.757916   9.785699   8.763612   9.892741   9.156027
    37  H    5.148960   8.220798   7.593737   8.150695   7.291410
    38  S    2.905895   5.029688   4.165191   5.282109   5.136309
    39  C    7.122373  10.363123   9.510409  10.346815   9.419405
    40  H    7.849814  11.099789  10.179897  11.106427  10.178589
    41  H    7.185163  10.614913   9.963156  10.462779   9.345017
    42  H    7.606133  10.623982   9.658191  10.693613   9.900485
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482348   0.000000
    28  C    7.543394   7.600657   0.000000
    29  C    7.379555   7.594749   1.394852   0.000000
    30  C    8.605036   8.847186   2.405584   1.392587   0.000000
    31  C    9.789377   9.936159   2.774047   2.412394   1.390955
    32  C    9.932677   9.965052   2.429461   2.813107   2.426380
    33  C    8.871309   8.852051   1.387308   2.408849   2.769399
    34  H    6.780177   6.785291   1.084701   2.154507   3.391736
    35  H    8.751528   9.096035   3.392580   2.153206   1.084936
    36  H   10.728974  10.901983   3.859687   3.389973   2.140948
    37  H    9.193144   9.078393   2.137876   3.387880   3.855463
    38  S    5.944473   6.323208   2.795681   1.781255   2.724192
    39  C   11.342945  11.314339   3.804929   4.317498   3.811886
    40  H   12.076050  12.085244   4.584686   4.828652   4.024765
    41  H   11.627334  11.376347   4.145564   4.824098   4.464644
    42  H   11.562346  11.674054   4.154629   4.805617   4.430388
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393610   0.000000
    33  C    2.391518   1.397964   0.000000
    34  H    3.858710   3.407387   2.144994   0.000000
    35  H    2.145833   3.402671   3.854009   4.294177   0.000000
    36  H    1.085721   2.148654   3.380543   4.944366   2.456050
    37  H    3.379046   2.150986   1.086124   2.456310   4.940025
    38  S    4.030811   4.592403   4.075071   2.960374   2.841579
    39  C    2.529999   1.504554   2.521025   4.665538   4.674363
    40  H    2.636088   2.156081   3.428276   5.536797   4.694525
    41  H    3.265861   2.154769   2.825069   4.884416   5.364605
    42  H    3.237328   2.152273   2.845757   4.901820   5.311026
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283392   0.000000
    38  S    4.864155   4.933127   0.000000
    39  C    2.738767   2.719048   6.096922   0.000000
    40  H    2.387330   3.777953   6.566905   1.092070   0.000000
    41  H    3.521987   2.748014   6.572833   1.094252   1.771065
    42  H    3.477152   2.794384   6.568609   1.094315   1.769188
                   41         42
    41  H    0.000000
    42  H    1.762768   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.782055   -1.438835    2.978881
      2          6           0       -3.106154   -1.027159    2.873320
      3          6           0       -3.658914   -0.780949    1.622869
      4          6           0       -2.911256   -0.931478    0.454391
      5          6           0       -1.578183   -1.307943    0.595422
      6          6           0       -1.008778   -1.580744    1.832355
      7          1           0       -1.345071   -1.648306    3.949079
      8          1           0       -3.711469   -0.908937    3.765579
      9          1           0       -4.692789   -0.470038    1.524775
     10          1           0        0.024813   -1.894920    1.907273
     11         53           0       -0.291976   -1.487934   -1.115052
     12          6           0       -3.583683   -0.732851   -0.908825
     13          8           0       -2.986392   -1.267723   -1.876220
     14          8           0       -4.650586   -0.096709   -0.927102
     15          6           0        1.771691   -1.039050   -0.793909
     16          6           0        2.250431   -0.191699    0.129282
     17          6           0        3.735329    0.015812    0.110189
     18          6           0        4.287461    1.301482    0.094130
     19          6           0        4.599766   -1.082288    0.079426
     20          6           0        5.663241    1.481753    0.025746
     21          1           0        3.633164    2.166216    0.125379
     22          6           0        5.978057   -0.901820    0.017546
     23          1           0        4.184350   -2.083507    0.112318
     24          6           0        6.515075    0.380423   -0.011808
     25          1           0        6.072061    2.486398    0.001444
     26          1           0        6.632431   -1.767014    0.000080
     27          1           0        7.589441    0.522723   -0.057254
     28          6           0        0.174505    2.071245   -0.682382
     29          6           0        0.106129    1.618523    0.635185
     30          6           0       -1.029919    1.893129    1.392340
     31          6           0       -2.083819    2.610260    0.835767
     32          6           0       -2.040149    3.050494   -0.485761
     33          6           0       -0.892364    2.767287   -1.231873
     34          1           0        1.052219    1.863525   -1.284916
     35          1           0       -1.106730    1.530948    2.412149
     36          1           0       -2.964724    2.808577    1.438649
     37          1           0       -0.831261    3.099205   -2.264231
     38         16           0        1.449807    0.766051    1.435614
     39          6           0       -3.189732    3.797655   -1.105352
     40          1           0       -3.991834    3.960955   -0.382453
     41          1           0       -2.866564    4.772351   -1.483397
     42          1           0       -3.604458    3.241460   -1.951622
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2619441           0.1130973           0.1019578
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.7931107402 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.7561615758 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.7507677525 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.58D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000713    0.000268    0.000407 Ang=  -0.10 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38470683.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   3572.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.91D-15 for   3073   2355.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   3572.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.74D-15 for   3577    883.
 Error on total polarization charges =  0.06456
 SCF Done:  E(RwB97XD) =  -8316.25177958     A.U. after   14 cycles
            NFock= 14  Conv=0.28D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.38
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000003481    0.000003443   -0.000001840
      2        6          -0.000000750   -0.000003506   -0.000005549
      3        6           0.000025185    0.000002954    0.000003083
      4        6          -0.000054874   -0.000052445   -0.000064036
      5        6           0.000053311   -0.000052549   -0.000058452
      6        6          -0.000039753    0.000053900   -0.000022479
      7        1          -0.000003665    0.000001846    0.000009685
      8        1          -0.000000376    0.000009999    0.000015207
      9        1          -0.000000091    0.000009940   -0.000013725
     10        1           0.000019791    0.000006201    0.000074601
     11       53           0.000093449   -0.000057451    0.000026069
     12        6          -0.000020246   -0.000016931    0.000015900
     13        8           0.000008581    0.000066577    0.000021375
     14        8          -0.000078930    0.000050375    0.000011128
     15        6          -0.000045056    0.000045068   -0.000042331
     16        6           0.000035602   -0.000033959    0.000054343
     17        6           0.000023142   -0.000006815   -0.000010533
     18        6           0.000004005    0.000005420    0.000000398
     19        6          -0.000010739    0.000002886   -0.000005074
     20        6          -0.000000803    0.000006060    0.000003076
     21        1          -0.000005450    0.000003988   -0.000003681
     22        6           0.000006722   -0.000003069    0.000007910
     23        1          -0.000002464    0.000004448    0.000004219
     24        6          -0.000005689    0.000012250    0.000001106
     25        1          -0.000001391    0.000008727   -0.000004699
     26        1           0.000001427    0.000007549   -0.000003237
     27        1          -0.000000163    0.000006999   -0.000002217
     28        6           0.000003548    0.000036828    0.000012664
     29        6           0.000002887    0.000070734    0.000034557
     30        6           0.000007725    0.000089770    0.000040068
     31        6          -0.000003606   -0.000084341   -0.000020334
     32        6           0.000080340   -0.000024095   -0.000040558
     33        6          -0.000020253    0.000009060   -0.000024680
     34        1           0.000002796   -0.000016255   -0.000024369
     35        1          -0.000014096   -0.000025612    0.000013741
     36        1           0.000001521   -0.000010529   -0.000015658
     37        1          -0.000002380   -0.000017346   -0.000006670
     38       16          -0.000041219   -0.000067136    0.000004549
     39        6          -0.000018745   -0.000082604    0.000013755
     40        1          -0.000007761    0.000006779   -0.000006175
     41        1           0.000006790    0.000012173    0.000003852
     42        1           0.000005154    0.000020669    0.000005013
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000093449 RMS     0.000031301

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000405889 RMS     0.000066631
 Search for a local minimum.
 Step number  49 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   18   19   20   21
                                                     22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39   40   41
                                                     42   43   44   45   46
                                                     47   48   49
 DE= -8.45D-06 DEPred=-9.06D-06 R= 9.33D-01
 TightC=F SS=  1.41D+00  RLast= 6.76D-02 DXNew= 1.4142D-01 2.0272D-01
 Trust test= 9.33D-01 RLast= 6.76D-02 DXMaxT set to 1.41D-01
 ITU=  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1
 ITU=  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1
 ITU=  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00003   0.00013   0.00669   0.00815   0.01204
     Eigenvalues ---    0.01281   0.01643   0.01671   0.01751   0.01762
     Eigenvalues ---    0.01785   0.01807   0.01851   0.01930   0.02083
     Eigenvalues ---    0.02154   0.02253   0.02325   0.02376   0.02420
     Eigenvalues ---    0.02507   0.02548   0.02634   0.02675   0.02717
     Eigenvalues ---    0.02797   0.02866   0.02897   0.02922   0.02952
     Eigenvalues ---    0.02987   0.03016   0.03986   0.05368   0.05661
     Eigenvalues ---    0.06312   0.07969   0.10545   0.10694   0.11031
     Eigenvalues ---    0.11166   0.11191   0.11335   0.11569   0.11776
     Eigenvalues ---    0.12105   0.12160   0.12232   0.12253   0.12392
     Eigenvalues ---    0.12474   0.12602   0.12914   0.13323   0.14130
     Eigenvalues ---    0.14328   0.15855   0.17030   0.17307   0.18478
     Eigenvalues ---    0.18730   0.18972   0.19104   0.19277   0.19408
     Eigenvalues ---    0.19484   0.19652   0.20000   0.20119   0.20367
     Eigenvalues ---    0.21617   0.23617   0.24105   0.25022   0.26737
     Eigenvalues ---    0.28074   0.28824   0.30094   0.30762   0.32610
     Eigenvalues ---    0.32770   0.33666   0.34233   0.34726   0.34868
     Eigenvalues ---    0.35835   0.36022   0.36072   0.36106   0.36160
     Eigenvalues ---    0.36175   0.36242   0.36269   0.36305   0.36421
     Eigenvalues ---    0.36460   0.36673   0.36987   0.39806   0.40162
     Eigenvalues ---    0.42252   0.42528   0.42656   0.42824   0.43341
     Eigenvalues ---    0.47263   0.47479   0.47783   0.47905   0.48057
     Eigenvalues ---    0.48184   0.51579   0.51689   0.51846   0.54715
     Eigenvalues ---    0.55628   0.65353   0.80463   0.90928   3.40938
 Eigenvalue     1 is   3.36D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.41767  -0.41439  -0.40690  -0.40004  -0.39676
                          D93       D77       D76       D39       D38
   1                   -0.38927   0.06850   0.06031   0.05348   0.03820
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    49   48   47   46   45   44   43   42   41   40
 RFO step:  Lambda=-4.25331272D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 RFO-DIIS uses    7 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:    0.04851   -0.40487   -0.00278   -0.37388    0.35876
                  RFO-DIIS coefs:    2.03751   -0.66324    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00294797 RMS(Int)=  0.00000278
 Iteration  2 RMS(Cart)=  0.00000318 RMS(Int)=  0.00000226
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000226
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62791  -0.00003  -0.00000   0.00001   0.00001   2.62792
    R2        2.62707   0.00001   0.00001  -0.00001  -0.00000   2.62707
    R3        2.04939   0.00000  -0.00001   0.00000  -0.00000   2.04938
    R4        2.62515  -0.00002   0.00001   0.00001   0.00002   2.62517
    R5        2.04973   0.00001  -0.00000  -0.00001  -0.00001   2.04972
    R6        2.63682  -0.00002  -0.00004   0.00001  -0.00003   2.63679
    R7        2.04858   0.00000  -0.00001   0.00001   0.00000   2.04858
    R8        2.63120   0.00016  -0.00010   0.00008  -0.00002   2.63118
    R9        2.89688   0.00005  -0.00015   0.00012  -0.00002   2.89686
   R10        2.62437   0.00002  -0.00008   0.00008   0.00000   2.62437
   R11        4.05849   0.00002  -0.00066   0.00059  -0.00007   4.05842
   R12        2.04635   0.00001   0.00006  -0.00005   0.00000   2.04635
   R13        4.03683  -0.00000   0.00031  -0.00043  -0.00012   4.03671
   R14        2.37437  -0.00002   0.00005  -0.00002   0.00003   2.37440
   R15        2.34759   0.00009  -0.00005  -0.00001  -0.00006   2.34753
   R16        2.53497   0.00002   0.00023  -0.00021   0.00001   2.53498
   R17        2.83355   0.00001   0.00000   0.00003   0.00003   2.83358
   R18        3.41449  -0.00000  -0.00017   0.00031   0.00014   3.41463
   R19        2.64430   0.00001  -0.00001   0.00001  -0.00000   2.64430
   R20        2.64158  -0.00001   0.00007  -0.00006   0.00001   2.64159
   R21        2.62525  -0.00001   0.00002  -0.00001   0.00001   2.62526
   R22        2.05002   0.00000  -0.00004   0.00004   0.00000   2.05003
   R23        2.62943   0.00001  -0.00003   0.00001  -0.00001   2.62941
   R24        2.04937  -0.00000  -0.00002   0.00002   0.00000   2.04937
   R25        2.63206  -0.00001  -0.00001   0.00001  -0.00000   2.63205
   R26        2.05019   0.00000   0.00000  -0.00001  -0.00000   2.05019
   R27        2.62760   0.00001  -0.00000  -0.00000  -0.00001   2.62760
   R28        2.05022  -0.00000   0.00000  -0.00000   0.00000   2.05022
   R29        2.04979   0.00000   0.00000  -0.00000   0.00000   2.04979
   R30        2.63589   0.00001  -0.00003   0.00006   0.00003   2.63592
   R31        2.62163  -0.00002   0.00003  -0.00001   0.00001   2.62165
   R32        2.04979   0.00002  -0.00003   0.00002  -0.00000   2.04978
   R33        2.63161  -0.00002   0.00005  -0.00006  -0.00001   2.63160
   R34        3.36608  -0.00005   0.00008  -0.00015  -0.00007   3.36601
   R35        2.62852  -0.00011   0.00005  -0.00001   0.00004   2.62857
   R36        2.05023   0.00003  -0.00001   0.00001   0.00000   2.05023
   R37        2.63354  -0.00001   0.00004  -0.00008  -0.00005   2.63349
   R38        2.05172  -0.00001   0.00001  -0.00001  -0.00000   2.05171
   R39        2.64177  -0.00001   0.00003   0.00002   0.00005   2.64182
   R40        2.84320  -0.00002  -0.00004   0.00002  -0.00001   2.84318
   R41        2.05248  -0.00001  -0.00001   0.00002   0.00001   2.05249
   R42        2.06371   0.00000   0.00001  -0.00003  -0.00002   2.06369
   R43        2.06784   0.00001   0.00006   0.00001   0.00008   2.06791
   R44        2.06795  -0.00001  -0.00006   0.00003  -0.00003   2.06793
    A1        2.09121   0.00002  -0.00002   0.00002   0.00001   2.09122
    A2        2.10453  -0.00002   0.00000  -0.00001  -0.00001   2.10452
    A3        2.08744  -0.00000   0.00001  -0.00001  -0.00000   2.08744
    A4        2.09401  -0.00000   0.00004  -0.00000   0.00004   2.09405
    A5        2.09576   0.00000  -0.00003   0.00002  -0.00002   2.09575
    A6        2.09335   0.00000  -0.00001  -0.00002  -0.00003   2.09332
    A7        2.11936   0.00004  -0.00005  -0.00001  -0.00006   2.11930
    A8        2.10804  -0.00000   0.00003  -0.00007  -0.00004   2.10800
    A9        2.05577  -0.00004   0.00002   0.00008   0.00010   2.05587
   A10        2.04581  -0.00002  -0.00001   0.00004   0.00003   2.04584
   A11        2.08940  -0.00013   0.00009   0.00000   0.00009   2.08949
   A12        2.14727   0.00015  -0.00007  -0.00006  -0.00013   2.14714
   A13        2.13634  -0.00005   0.00011  -0.00007   0.00004   2.13638
   A14        2.11224  -0.00003  -0.00006  -0.00002  -0.00008   2.11215
   A15        2.03460   0.00008  -0.00005   0.00009   0.00004   2.03464
   A16        2.07882   0.00002  -0.00007   0.00002  -0.00006   2.07876
   A17        2.09842  -0.00007   0.00019  -0.00006   0.00013   2.09855
   A18        2.10594   0.00006  -0.00012   0.00004  -0.00008   2.10586
   A19        2.02774   0.00041  -0.00078   0.00002  -0.00076   2.02699
   A20        2.00534   0.00002   0.00006  -0.00008  -0.00002   2.00532
   A21        2.04446   0.00000  -0.00010   0.00025   0.00015   2.04461
   A22        2.23308  -0.00002   0.00004  -0.00017  -0.00013   2.23295
   A23        2.19070   0.00010  -0.00086   0.00080  -0.00006   2.19064
   A24        2.01759  -0.00007  -0.00003   0.00027   0.00023   2.01782
   A25        2.31074  -0.00005   0.00018   0.00010   0.00027   2.31101
   A26        1.95482   0.00012  -0.00013  -0.00037  -0.00051   1.95430
   A27        2.11536  -0.00004   0.00041  -0.00024   0.00017   2.11553
   A28        2.09898   0.00004  -0.00035   0.00024  -0.00012   2.09886
   A29        2.06861   0.00001  -0.00005   0.00001  -0.00004   2.06857
   A30        2.10662   0.00001   0.00000   0.00001   0.00001   2.10663
   A31        2.08756  -0.00001  -0.00001   0.00004   0.00003   2.08759
   A32        2.08895  -0.00000   0.00001  -0.00005  -0.00004   2.08892
   A33        2.10790  -0.00001   0.00005  -0.00001   0.00004   2.10794
   A34        2.08025   0.00000   0.00000  -0.00005  -0.00005   2.08020
   A35        2.09501   0.00001  -0.00005   0.00006   0.00001   2.09502
   A36        2.09947  -0.00001   0.00002  -0.00000   0.00002   2.09949
   A37        2.08799   0.00000  -0.00001   0.00001  -0.00000   2.08799
   A38        2.09573   0.00000  -0.00001  -0.00001  -0.00002   2.09571
   A39        2.09799   0.00000  -0.00002   0.00002  -0.00000   2.09799
   A40        2.08833   0.00000   0.00001  -0.00002  -0.00002   2.08831
   A41        2.09684  -0.00000   0.00002   0.00000   0.00002   2.09686
   A42        2.08564   0.00000   0.00000  -0.00002  -0.00002   2.08563
   A43        2.09804  -0.00000   0.00001  -0.00000   0.00001   2.09805
   A44        2.09948   0.00000  -0.00002   0.00003   0.00001   2.09949
   A45        2.09357  -0.00004  -0.00000   0.00003   0.00003   2.09360
   A46        2.09696   0.00002  -0.00002   0.00004   0.00002   2.09698
   A47        2.09247   0.00002   0.00002  -0.00007  -0.00005   2.09242
   A48        2.08239   0.00005  -0.00004  -0.00001  -0.00005   2.08233
   A49        2.14458   0.00006   0.00019   0.00001   0.00020   2.14478
   A50        2.05492  -0.00010  -0.00018   0.00004  -0.00015   2.05477
   A51        2.09695  -0.00002   0.00006  -0.00005   0.00001   2.09696
   A52        2.09786   0.00002  -0.00002   0.00004   0.00003   2.09788
   A53        2.08816  -0.00000  -0.00004  -0.00000  -0.00004   2.08811
   A54        2.11597  -0.00001  -0.00003   0.00008   0.00005   2.11602
   A55        2.07914   0.00000  -0.00001  -0.00001  -0.00002   2.07912
   A56        2.08781   0.00001   0.00004  -0.00008  -0.00004   2.08777
   A57        2.05764   0.00005  -0.00004  -0.00002  -0.00006   2.05758
   A58        2.12168  -0.00008   0.00003  -0.00008  -0.00005   2.12163
   A59        2.10383   0.00003   0.00002   0.00010   0.00012   2.10394
   A60        2.11957  -0.00004   0.00006  -0.00004   0.00002   2.11959
   A61        2.07892   0.00002  -0.00003  -0.00001  -0.00004   2.07888
   A62        2.08469   0.00002  -0.00003   0.00005   0.00002   2.08472
   A63        1.83697  -0.00010   0.00059   0.00019   0.00078   1.83776
   A64        1.94212   0.00002   0.00007  -0.00010  -0.00003   1.94209
   A65        1.93795  -0.00002  -0.00030   0.00007  -0.00022   1.93773
   A66        1.93439   0.00002   0.00035  -0.00021   0.00014   1.93453
   A67        1.88853  -0.00000  -0.00020   0.00009  -0.00010   1.88842
   A68        1.88552  -0.00001   0.00044  -0.00033   0.00011   1.88564
   A69        1.87285  -0.00001  -0.00038   0.00049   0.00011   1.87296
    D1        0.01903  -0.00001  -0.00010   0.00007  -0.00003   0.01900
    D2       -3.13477   0.00001  -0.00002  -0.00010  -0.00012  -3.13489
    D3       -3.12527  -0.00002  -0.00004   0.00012   0.00007  -3.12520
    D4        0.00410   0.00001   0.00004  -0.00005  -0.00001   0.00409
    D5       -0.00109  -0.00001  -0.00005   0.00018   0.00014  -0.00095
    D6        3.13490  -0.00002   0.00002   0.00036   0.00037   3.13527
    D7       -3.13999   0.00000  -0.00010   0.00013   0.00003  -3.13996
    D8       -0.00401  -0.00001  -0.00004   0.00031   0.00027  -0.00374
    D9       -0.00500   0.00001   0.00023  -0.00029  -0.00007  -0.00507
   D10        3.12981   0.00003   0.00011  -0.00022  -0.00011   3.12970
   D11       -3.13439  -0.00002   0.00014  -0.00012   0.00002  -3.13437
   D12        0.00041   0.00001   0.00003  -0.00005  -0.00002   0.00039
   D13       -0.02615   0.00002  -0.00019   0.00025   0.00006  -0.02609
   D14        3.07636   0.00007   0.00002  -0.00027  -0.00025   3.07611
   D15        3.12203  -0.00001  -0.00008   0.00018   0.00010   3.12213
   D16       -0.05864   0.00005   0.00013  -0.00034  -0.00021  -0.05885
   D17        0.04503  -0.00004   0.00004   0.00001   0.00005   0.04508
   D18       -3.09266   0.00001  -0.00095   0.00051  -0.00045  -3.09311
   D19       -3.05608  -0.00009  -0.00018   0.00054   0.00037  -3.05571
   D20        0.08942  -0.00005  -0.00118   0.00104  -0.00013   0.08929
   D21       -2.77952  -0.00010   0.00066  -0.00042   0.00024  -2.77928
   D22        0.33787  -0.00001   0.00062  -0.00046   0.00016   0.33803
   D23        0.32062  -0.00004   0.00088  -0.00097  -0.00009   0.32053
   D24       -2.84518   0.00004   0.00085  -0.00101  -0.00016  -2.84535
   D25       -0.03200   0.00003   0.00007  -0.00022  -0.00015  -0.03215
   D26        3.11522   0.00004   0.00001  -0.00040  -0.00039   3.11483
   D27        3.10585  -0.00001   0.00103  -0.00070   0.00033   3.10618
   D28       -0.03011   0.00000   0.00097  -0.00088   0.00009  -0.03002
   D29        2.59234  -0.00007   0.00231  -0.00164   0.00067   2.59300
   D30       -0.54557  -0.00003   0.00136  -0.00117   0.00019  -0.54538
   D31       -0.49242   0.00040  -0.00081   0.00076  -0.00005  -0.49248
   D32       -3.08403   0.00037  -0.00218   0.00110  -0.00110  -3.08513
   D33        0.06825   0.00031  -0.00164   0.00181   0.00018   0.06843
   D34        2.25818  -0.00005   0.00083   0.00054   0.00136   2.25954
   D35       -0.85966  -0.00001   0.00064  -0.00003   0.00061  -0.85905
   D36       -0.89193   0.00000   0.00037  -0.00003   0.00035  -0.89158
   D37        2.27342   0.00003   0.00018  -0.00060  -0.00041   2.27301
   D38       -0.88082   0.00021   0.00260  -0.00178   0.00082  -0.88000
   D39        2.27117   0.00015   0.00315  -0.00109   0.00206   2.27323
   D40       -3.09907   0.00004  -0.00010  -0.00073  -0.00083  -3.09990
   D41        0.03173   0.00002  -0.00005  -0.00062  -0.00067   0.03106
   D42        0.01917   0.00000   0.00008  -0.00017  -0.00009   0.01908
   D43       -3.13322  -0.00001   0.00013  -0.00006   0.00007  -3.13314
   D44        3.10482  -0.00004   0.00005   0.00074   0.00079   3.10561
   D45       -0.04516  -0.00002  -0.00014   0.00082   0.00068  -0.04448
   D46       -0.01364  -0.00000  -0.00014   0.00019   0.00005  -0.01360
   D47        3.11956   0.00001  -0.00033   0.00027  -0.00006   3.11950
   D48       -0.01343  -0.00000   0.00001   0.00003   0.00003  -0.01340
   D49        3.12792  -0.00001   0.00004   0.00009   0.00013   3.12805
   D50        3.13897   0.00001  -0.00005  -0.00008  -0.00013   3.13883
   D51       -0.00287   0.00000  -0.00002  -0.00002  -0.00004  -0.00290
   D52        0.00233  -0.00000   0.00013  -0.00007   0.00005   0.00239
   D53        3.13566   0.00001   0.00006  -0.00017  -0.00010   3.13556
   D54       -3.13080  -0.00001   0.00032  -0.00015   0.00016  -3.13063
   D55        0.00253  -0.00000   0.00025  -0.00025   0.00001   0.00254
   D56        0.00175  -0.00000  -0.00002   0.00009   0.00007   0.00182
   D57       -3.13311  -0.00001   0.00005   0.00005   0.00009  -3.13302
   D58       -3.13960   0.00001  -0.00005   0.00003  -0.00003  -3.13963
   D59        0.00873   0.00000   0.00002  -0.00002  -0.00000   0.00872
   D60        0.00376   0.00000  -0.00004  -0.00007  -0.00011   0.00365
   D61        3.13861   0.00001  -0.00011  -0.00002  -0.00013   3.13848
   D62       -3.12953  -0.00001   0.00002   0.00002   0.00005  -3.12949
   D63        0.00532  -0.00000  -0.00005   0.00007   0.00002   0.00535
   D64       -0.01907  -0.00001   0.00038  -0.00026   0.00012  -0.01896
   D65       -3.10476  -0.00010   0.00115  -0.00095   0.00021  -3.10455
   D66       -3.13974   0.00003   0.00012  -0.00003   0.00010  -3.13965
   D67        0.05776  -0.00006   0.00089  -0.00071   0.00019   0.05794
   D68        0.01877  -0.00001   0.00005   0.00002   0.00007   0.01884
   D69       -3.12407   0.00002  -0.00030   0.00047   0.00017  -3.12390
   D70        3.13950  -0.00005   0.00030  -0.00021   0.00009   3.13959
   D71       -0.00334  -0.00002  -0.00004   0.00023   0.00019  -0.00315
   D72        0.00147   0.00003  -0.00037   0.00017  -0.00021   0.00126
   D73        3.12028  -0.00003  -0.00005  -0.00033  -0.00038   3.11991
   D74        3.09001   0.00012  -0.00111   0.00082  -0.00028   3.08973
   D75       -0.07436   0.00006  -0.00079   0.00033  -0.00045  -0.07481
   D76       -0.58533   0.00004  -0.00031   0.00042   0.00011  -0.58522
   D77        2.61134  -0.00005   0.00045  -0.00025   0.00020   2.61154
   D78        0.01711  -0.00003  -0.00006   0.00018   0.00012   0.01723
   D79        3.13365  -0.00003   0.00022  -0.00029  -0.00007   3.13358
   D80       -3.10184   0.00003  -0.00038   0.00066   0.00028  -3.10155
   D81        0.01470   0.00003  -0.00010   0.00019   0.00010   0.01480
   D82       -0.01742   0.00001   0.00047  -0.00041   0.00007  -0.01735
   D83        3.11529   0.00000   0.00114  -0.00012   0.00102   3.11631
   D84       -3.13384   0.00001   0.00019   0.00006   0.00026  -3.13358
   D85       -0.00113   0.00001   0.00086   0.00035   0.00121   0.00008
   D86       -0.00053   0.00001  -0.00047   0.00031  -0.00016  -0.00069
   D87       -3.14087  -0.00002  -0.00012  -0.00014  -0.00026  -3.14113
   D88       -3.13333   0.00001  -0.00112   0.00002  -0.00110  -3.13443
   D89        0.00951  -0.00001  -0.00078  -0.00042  -0.00120   0.00831
   D90        0.03782   0.00000  -0.00407  -0.00044  -0.00452   0.03330
   D91        2.14259  -0.00000  -0.00448  -0.00034  -0.00482   2.13776
   D92       -2.06074  -0.00001  -0.00491   0.00018  -0.00473  -2.06547
   D93       -3.11290   0.00000  -0.00339  -0.00015  -0.00354  -3.11643
   D94       -1.00812  -0.00001  -0.00380  -0.00005  -0.00384  -1.01197
   D95        1.07173  -0.00002  -0.00423   0.00047  -0.00376   1.06798
         Item               Value     Threshold  Converged?
 Maximum Force            0.000406     0.000450     YES
 RMS     Force            0.000067     0.000300     YES
 Maximum Displacement     0.011884     0.001800     NO 
 RMS     Displacement     0.002948     0.001200     NO 
 Predicted change in Energy=-1.092190D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.342839   -2.956149    2.173288
      2          6           0       -2.697471   -2.671965    2.307750
      3          6           0       -3.370435   -2.002876    1.293228
      4          6           0       -2.715294   -1.597253    0.129953
      5          6           0       -1.351308   -1.862642    0.041726
      6          6           0       -0.661041   -2.548975    1.032246
      7          1           0       -0.811368   -3.491322    2.952545
      8          1           0       -3.232139   -2.982210    3.199029
      9          1           0       -4.428735   -1.784432    1.379674
     10          1           0        0.395151   -2.761517    0.923093
     11         53           0       -0.205017   -1.213460   -1.654409
     12          6           0       -3.513116   -0.938707   -1.001299
     13          8           0       -2.962429   -0.979071   -2.129951
     14          8           0       -4.621117   -0.459139   -0.708800
     15          6           0        1.840518   -0.726984   -1.277316
     16          6           0        2.332684   -0.276866   -0.113415
     17          6           0        3.792216    0.066870   -0.116450
     18          6           0        4.248065    1.298655    0.366212
     19          6           0        4.727279   -0.835533   -0.631590
     20          6           0        5.597143    1.625953    0.313087
     21          1           0        3.538640    2.009087    0.777126
     22          6           0        6.079360   -0.510404   -0.678866
     23          1           0        4.388436   -1.801549   -0.989488
     24          6           0        6.519336    0.722054   -0.208912
     25          1           0        5.929898    2.590928    0.680688
     26          1           0        6.790066   -1.226832   -1.077240
     27          1           0        7.573404    0.975815   -0.242437
     28          6           0        0.035159    1.900597    0.166143
     29          6           0        0.112713    0.953932    1.187649
     30          6           0       -0.971333    0.786451    2.045600
     31          6           0       -2.118046    1.556346    1.880886
     32          6           0       -2.219557    2.490787    0.852006
     33          6           0       -1.122346    2.647049   -0.000099
     34          1           0        0.870799    2.041059   -0.511018
     35          1           0       -0.934408    0.040385    2.832434
     36          1           0       -2.956233    1.406779    2.554579
     37          1           0       -1.173969    3.368640   -0.810233
     38         16           0        1.577990   -0.007455    1.506125
     39          6           0       -3.468480    3.304468    0.647610
     40          1           0       -4.216783    3.080230    1.410729
     41          1           0       -3.249895    4.375957    0.687723
     42          1           0       -3.911143    3.098855   -0.331810
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390637   0.000000
     3  C    2.407153   1.389178   0.000000
     4  C    2.811663   2.428605   1.395331   0.000000
     5  C    2.395702   2.757178   2.379664   1.392363   0.000000
     6  C    1.390185   2.406052   2.776176   2.437183   1.388759
     7  H    1.084488   2.155108   3.393764   3.896082   3.378906
     8  H    2.149949   1.084666   2.147161   3.406532   3.841813
     9  H    3.394922   2.155531   1.084061   2.129018   3.356602
    10  H    2.149762   3.389633   3.859038   3.414594   2.152883
    11  I    4.356933   4.902884   4.396773   3.103665   2.147625
    12  C    4.342600   3.823515   2.533312   1.532950   2.571959
    13  O    5.004975   4.757025   3.596220   2.355927   2.844748
    14  O    5.028777   4.206731   2.820539   2.372967   3.636586
    15  C    5.197076   6.101557   5.948918   4.846978   3.635566
    16  C    5.090877   6.074620   6.122363   5.223479   4.013795
    17  C    6.383598   7.449430   7.587794   6.721437   5.495805
    18  C    7.254452   8.232610   8.354700   7.545228   6.438327
    19  C    7.015032   8.193846   8.404795   7.520110   6.201412
    20  C    8.521699   9.552561   9.723505   8.917354   7.779775
    21  H    7.101526   7.946329   8.006093   7.248186   6.280341
    22  C    8.318983   9.519716   9.768073   8.898391   7.587003
    23  H    6.647087   7.863809   8.090205   7.194294   5.831963
    24  C    9.000992  10.139157  10.367702   9.527456   8.287974
    25  H    9.267719  10.236058  10.391075   9.622032   8.559118
    26  H    8.927520  10.176441  10.462177   9.588869   8.242470
    27  H   10.039694  11.193777  11.445457  10.612100   9.369529
    28  C    5.432816   5.741260   5.301461   4.449859   4.012447
    29  C    4.287056   4.722170   4.570140   3.952833   3.374845
    30  C    3.763160   3.874135   3.755277   3.520390   3.343290
    31  C    4.587925   4.289121   3.818623   3.656181   3.957256
    32  C    5.673053   5.385314   4.659635   4.180812   4.512511
    33  C    6.013988   6.008252   5.324321   4.535250   4.515693
    34  H    6.089153   6.549092   6.131621   5.148614   4.525722
    35  H    3.095239   3.277275   3.532464   3.627233   3.403435
    36  H    4.667286   4.094391   3.659004   3.867954   4.424853
    37  H    6.995203   6.966476   6.172697   5.283912   5.303168
    38  S    4.203706   5.101156   5.339845   4.780543   3.763903
    39  C    6.785379   6.250462   5.347367   4.986193   5.616808
    40  H    6.728961   6.016702   5.154423   5.076781   5.875126
    41  H    7.720333   7.252783   6.408640   6.022967   6.553019
    42  H    7.038095   6.460855   5.381522   4.867927   5.595421
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144333   0.000000
     8  H    3.390160   2.485977   0.000000
     9  H    3.860149   4.297992   2.485270   0.000000
    10  H    1.082881   2.471231   4.287870   4.942978   0.000000
    11  I    3.034745   5.174973   5.987304   5.231774   3.065975
    12  C    3.855204   5.426617   4.679489   2.687498   4.722338
    13  O    4.214318   6.063847   5.699416   3.887947   4.875606
    14  O    4.804254   6.092107   4.854511   2.480955   5.755603
    15  C    3.861544   5.706644   7.131308   6.890669   3.327192
    16  C    3.929047   5.442234   7.018435   7.086526   3.316907
    17  C    5.290902   6.578180   8.344510   8.558606   4.540977
    18  C    6.272733   7.431747   9.072161   9.263875   5.624949
    19  C    5.893914   7.111670   9.090335   9.422217   4.989367
    20  C    7.557254   8.615235  10.369188  10.643616   6.832476
    21  H    6.203091   7.342311   8.753405   8.844937   5.715023
    22  C    7.246839   8.339973  10.385177  10.783357   6.320127
    23  H    5.490289   6.740395   8.775580   9.129936   4.530544
    24  C    7.987360   9.026992  10.973919  11.343118   7.135990
    25  H    8.365565   9.359475  11.015663  11.266482   7.703301
    26  H    7.856017   8.896567  11.036867  11.498210   6.873975
    27  H    9.047378  10.023355  12.011221  12.421817   8.176395
    28  C    4.586231   6.128086   6.611765   5.914257   4.736863
    29  C    3.590710   4.871249   5.543185   5.306624   3.735548
    30  C    3.499748   4.375784   4.543617   4.359647   3.964263
    31  C    4.438098   5.323046   4.855635   4.092834   5.086990
    32  C    5.278320   6.494682   6.040491   4.841115   5.867576
    33  C    5.317631   6.818681   6.809861   5.698596   5.692773
    34  H    5.079037   6.740416   7.472067   6.803981   5.034645
    35  H    3.165469   3.535891   3.814452   4.201284   3.641973
    36  H    4.820103   5.361922   4.444622   3.705737   5.591798
    37  H    6.219002   7.832564   7.787396   6.476368   6.560898
    38  S    3.420109   4.465255   5.903595   6.265331   3.053505
    39  C    6.503265   7.652171   6.788808   5.230192   7.197201
    40  H    6.668920   7.560380   6.396930   4.869376   7.458802
    41  H    7.401050   8.542243   7.774933   6.310218   8.017811
    42  H    6.657462   7.989120   7.064505   5.200344   7.379900
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.383128   0.000000
    13  O    2.807917   1.256479   0.000000
    14  O    4.578767   1.242259   2.245272   0.000000
    15  C    2.136135   5.364924   4.884551   6.492124   0.000000
    16  C    3.113165   5.949769   5.709442   6.981623   1.341454
    17  C    4.470172   7.427114   7.125547   8.450547   2.405606
    18  C    5.497597   8.192179   7.963045   9.105376   3.549744
    19  C    5.051389   8.249329   7.835642   9.356288   2.960090
    20  C    6.752657   9.555203   9.274743  10.478774   4.709345
    21  H    5.505646   7.847263   7.722958   8.653424   3.819743
    22  C    6.398388   9.607444   9.169473  10.700641   4.286354
    23  H    4.678438   7.948532   7.484140   9.113336   2.780184
    24  C    7.145111  10.199809   9.822835  11.214045   5.013236
    25  H    7.587043  10.220465   9.985893  11.070569   5.618305
    26  H    7.018867  10.307490   9.812276  11.442911   4.978745
    27  H    8.203075  11.276178  10.880629  12.287512   6.069307
    28  C    3.615168   4.691995   4.748691   5.292899   3.499582
    29  C    3.588291   4.638988   4.919295   5.291732   3.447730
    30  C    4.275155   4.326711   4.951440   4.739107   4.608553
    31  C    4.881579   4.059372   4.819558   4.127229   5.555004
    32  C    4.905296   4.107245   4.635067   4.111651   5.601096
    33  C    4.299042   4.424458   4.590308   4.732025   4.668399
    34  H    3.613394   5.323353   5.141572   6.037487   3.031441
    35  H    4.715496   4.722909   5.456870   5.136311   5.017880
    36  H    5.670133   4.296009   5.257104   4.111342   6.499629
    37  H    4.758901   4.905237   4.882913   5.152185   5.106803
    38  S    3.823943   5.750979   5.897499   6.598397   2.886899
    39  C    6.030020   4.552519   5.130267   4.163311   6.938545
    40  H    6.627602   4.739714   5.530619   4.145241   7.642733
    41  H    6.782215   5.582806   6.057908   5.216194   7.470856
    42  H    5.837868   4.112001   4.556628   3.647672   6.972276
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499466   0.000000
    18  C    2.526062   1.399305   0.000000
    19  C    2.512906   1.397870   2.404165   0.000000
    20  C    3.802541   2.423428   1.389230   2.776327   0.000000
    21  H    2.733674   2.152902   1.084827   3.389573   2.144659
    22  C    3.796295   2.424991   2.778223   1.391426   2.404272
    23  H    2.705232   2.146780   3.386575   1.084478   3.860757
    24  C    4.305231   2.806243   2.412863   2.411681   1.392823
    25  H    4.668489   3.402349   2.144161   3.861218   1.084912
    26  H    4.658288   3.403511   3.863083   2.146349   3.390347
    27  H    5.389899   3.890943   3.395963   3.396006   2.153344
    28  C    3.177754   4.190214   4.260392   5.489879   5.570700
    29  C    2.852350   4.003286   4.230216   5.273142   5.594234
    30  C    4.087605   5.280498   5.506796   6.501719   6.844797
    31  C    5.210269   6.413976   6.548894   7.674118   7.873182
    32  C    5.414318   6.553984   6.594491   7.843723   7.882841
    33  C    4.527621   5.551918   5.549204   6.837051   6.803842
    34  H    2.769111   3.547928   3.567439   4.812666   4.815578
    35  H    4.410506   5.571139   5.875671   6.694878   7.177903
    36  H    6.158367   7.380468   7.530109   8.614870   8.844918
    37  H    5.106063   6.003834   5.921766   7.247876   7.081438
    38  S    1.806946   2.746101   3.183492   3.895325   4.499439
    39  C    6.859928   7.986460   7.977940   9.270729   9.225770
    40  H    7.515891   8.692335   8.713132   9.974994   9.981628
    41  H    7.311345   8.294954   8.111261   9.619538   9.272161
    42  H    7.101308   8.281369   8.384547   9.496926   9.643280
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863031   0.000000
    23  H    4.285327   2.150061   0.000000
    24  C    3.393122   1.390464   3.393907   0.000000
    25  H    2.462916   3.389541   4.945649   2.152096   0.000000
    26  H    4.947891   1.084931   2.470997   2.150685   4.290162
    27  H    4.287947   2.152089   4.291370   1.084702   2.482310
    28  C    3.558012   6.561961   5.830299   6.601075   5.957287
    29  C    3.608165   6.420984   5.533029   6.561172   6.064355
    30  C    4.841871   7.669212   6.681065   7.822857   7.262651
    31  C    5.781120   8.832964   7.864402   8.925675   8.202453
    32  C    5.778795   8.956715   8.092022   8.978988   8.151870
    33  C    4.768214   7.892706   7.151059   7.883180   7.085250
    34  H    2.962720   5.802348   5.231476   5.808358   5.226567
    35  H    5.301720   7.862921   6.806796   8.079156   7.632429
    36  H    6.760583   9.786352   8.763443   9.894046   9.158438
    37  H    5.155266   8.226483   7.596271   8.157999   7.300178
    38  S    2.905517   5.028864   4.164789   5.281140   5.135372
    39  C    7.127026  10.366968   9.512236  10.351761   9.425483
    40  H    7.854640  11.102685  10.180501  11.110737  10.184670
    41  H    7.189872  10.619750   9.965878  10.468660   9.351736
    42  H    7.610295  10.628139   9.660721  10.698560   9.906020
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482372   0.000000
    28  C    7.546893   7.605742   0.000000
    29  C    7.380549   7.596548   1.394871   0.000000
    30  C    8.604926   8.847796   2.405557   1.392582   0.000000
    31  C    9.790355   9.938296   2.774012   2.412419   1.390978
    32  C    9.935592   9.969706   2.429501   2.813194   2.426415
    33  C    8.875441   8.858207   1.387316   2.408892   2.769388
    34  H    6.785090   6.792040   1.084699   2.154533   3.391723
    35  H    8.749794   9.094654   3.392574   2.153218   1.084937
    36  H   10.729229  10.903315   3.859651   3.389985   2.140956
    37  H    9.198669   9.086503   2.137861   3.387904   3.855456
    38  S    5.943601   6.322126   2.795808   1.781215   2.724035
    39  C   11.346610  11.319806   3.805016   4.317592   3.811892
    40  H   12.078555  12.090080   4.584707   4.828607   4.024603
    41  H   11.632160  11.382881   4.146207   4.823620   4.463208
    42  H   11.566465  11.679474   4.154164   4.806336   4.431904
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393585   0.000000
    33  C    2.391476   1.397989   0.000000
    34  H    3.858672   3.407403   2.144969   0.000000
    35  H    2.145829   3.402672   3.853993   4.294199   0.000000
    36  H    1.085720   2.148608   3.380501   4.944327   2.456016
    37  H    3.379025   2.151027   1.086129   2.456232   4.940009
    38  S    4.030707   4.592433   4.075158   2.960641   2.841395
    39  C    2.529935   1.504547   2.521124   4.665615   4.674314
    40  H    2.635899   2.156044   3.428355   5.536829   4.694240
    41  H    3.264188   2.154635   2.826426   4.885575   5.362691
    42  H    3.238913   2.152355   2.844565   4.900818   5.312969
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283377   0.000000
    38  S    4.863999   4.933235   0.000000
    39  C    2.738640   2.719228   6.096944   0.000000
    40  H    2.387010   3.778170   6.566756   1.092058   0.000000
    41  H    3.519575   2.751005   6.572104   1.094293   1.771022
    42  H    3.479399   2.791737   6.569456   1.094300   1.769239
                   41         42
    41  H    0.000000
    42  H    1.762862   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.777701   -1.430312    2.982254
      2          6           0       -3.102266   -1.020162    2.876550
      3          6           0       -3.656322   -0.778154    1.625842
      4          6           0       -2.909440   -0.931396    0.457240
      5          6           0       -1.575914   -1.306212    0.598293
      6          6           0       -1.005230   -1.574956    1.835528
      7          1           0       -1.339763   -1.636566    3.952709
      8          1           0       -3.706972   -0.899929    3.768949
      9          1           0       -4.690600   -0.468581    1.527748
     10          1           0        0.028622   -1.888291    1.910372
     11         53           0       -0.291285   -1.490730   -1.112839
     12          6           0       -3.583078   -0.737796   -0.906089
     13          8           0       -2.985966   -1.275205   -1.872209
     14          8           0       -4.650637   -0.102864   -0.925778
     15          6           0        1.772150   -1.039864   -0.793420
     16          6           0        2.250564   -0.189623    0.127292
     17          6           0        3.735500    0.017772    0.108580
     18          6           0        4.287928    1.303287    0.090426
     19          6           0        4.599781   -1.080549    0.081208
     20          6           0        5.663837    1.483127    0.023412
     21          1           0        3.633808    2.168245    0.119103
     22          6           0        5.978180   -0.900505    0.020652
     23          1           0        4.184101   -2.081601    0.115809
     24          6           0        6.515506    0.381559   -0.010688
     25          1           0        6.072900    2.487633   -0.002438
     26          1           0        6.632381   -1.765884    0.005926
     27          1           0        7.589961    0.523548   -0.054980
     28          6           0        0.169995    2.069654   -0.688196
     29          6           0        0.104361    1.620425    0.630723
     30          6           0       -1.030609    1.896109    1.389095
     31          6           0       -2.086016    2.611035    0.832484
     32          6           0       -2.045055    3.047837   -0.490242
     33          6           0       -0.898394    2.763397   -1.237660
     34          1           0        1.046772    1.861016   -1.291772
     35          1           0       -1.105515    1.536351    2.409903
     36          1           0       -2.966063    2.810154    1.436353
     37          1           0       -0.839416    3.092410   -2.271075
     38         16           0        1.450044    0.771412    1.431375
     39          6           0       -3.195809    3.793669   -1.109244
     40          1           0       -3.998199    3.954998   -0.386240
     41          1           0       -2.874033    4.769346   -1.486061
     42          1           0       -3.609526    3.237773   -1.956185
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2619615           0.1130992           0.1019517
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.8718221345 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.8348663919 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.8294729726 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.57D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999999    0.001091   -0.000155   -0.000290 Ang=   0.13 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38535168.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.33D-15 for   3572.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.33D-15 for   2541    137.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.77D-15 for   3572.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.59D-15 for   3571   3570.
 Error on total polarization charges =  0.06456
 SCF Done:  E(RwB97XD) =  -8316.25177904     A.U. after   12 cycles
            NFock= 12  Conv=0.91D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.38
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000004093   -0.000003988   -0.000010807
      2        6          -0.000003791   -0.000002598   -0.000008125
      3        6           0.000032178    0.000004160    0.000016480
      4        6          -0.000062706   -0.000059218   -0.000093060
      5        6           0.000028450   -0.000083705   -0.000075292
      6        6          -0.000052464    0.000042552   -0.000046991
      7        1          -0.000004126    0.000000922    0.000010565
      8        1          -0.000000820    0.000010854    0.000020014
      9        1          -0.000000385    0.000014926   -0.000019701
     10        1           0.000024565    0.000013663    0.000099079
     11       53           0.000118836   -0.000026032    0.000062681
     12        6          -0.000015243   -0.000025256   -0.000005556
     13        8           0.000022582    0.000062795    0.000018797
     14        8          -0.000106293    0.000059845    0.000045098
     15        6          -0.000057948    0.000058713   -0.000059463
     16        6           0.000017794   -0.000035260    0.000076298
     17        6           0.000024076   -0.000012027    0.000005654
     18        6           0.000004244    0.000013610   -0.000001998
     19        6          -0.000012900    0.000001115   -0.000011070
     20        6           0.000001220    0.000007352   -0.000000378
     21        1          -0.000005078   -0.000000910   -0.000005835
     22        6           0.000006070   -0.000008537    0.000007258
     23        1           0.000000959    0.000003660    0.000006138
     24        6          -0.000009118    0.000016872   -0.000000418
     25        1          -0.000002706    0.000010782   -0.000006154
     26        1           0.000001391    0.000010709   -0.000006333
     27        1          -0.000000640    0.000007424   -0.000002678
     28        6           0.000008630    0.000024522    0.000010697
     29        6           0.000005900    0.000071132   -0.000005724
     30        6          -0.000019118    0.000104142    0.000042461
     31        6           0.000012626   -0.000129545   -0.000005787
     32        6           0.000132073    0.000016452   -0.000018159
     33        6          -0.000042959   -0.000001909   -0.000035740
     34        1           0.000010156   -0.000020263   -0.000024464
     35        1          -0.000007948   -0.000012870    0.000015380
     36        1           0.000006781   -0.000006286   -0.000007050
     37        1          -0.000000891   -0.000010160    0.000003125
     38       16          -0.000027007   -0.000063599    0.000023411
     39        6          -0.000005836   -0.000083145   -0.000004131
     40        1          -0.000014135    0.000003955   -0.000003726
     41        1          -0.000006181   -0.000002914   -0.000006265
     42        1           0.000003853    0.000028064    0.000001769
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000132073 RMS     0.000038162

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000662639 RMS     0.000078856
 Search for a local minimum.
 Step number  50 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   18   19   20   21
                                                     22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33   34   35   36
                                                     37   38   39   40   41
                                                     42   43   44   45   46
                                                     47   48   49   50
 DE=  5.42D-07 DEPred=-1.09D-06 R=-4.96D-01
 Trust test=-4.96D-01 RLast= 1.13D-02 DXMaxT set to 7.07D-02
 ITU= -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1
 ITU=  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0
 ITU=  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00002   0.00080   0.00588   0.00791   0.00896
     Eigenvalues ---    0.01418   0.01524   0.01653   0.01706   0.01759
     Eigenvalues ---    0.01779   0.01792   0.01823   0.01862   0.02071
     Eigenvalues ---    0.02155   0.02236   0.02317   0.02373   0.02414
     Eigenvalues ---    0.02499   0.02544   0.02606   0.02641   0.02719
     Eigenvalues ---    0.02794   0.02825   0.02870   0.02912   0.02951
     Eigenvalues ---    0.02957   0.03153   0.03805   0.04412   0.05636
     Eigenvalues ---    0.06217   0.07816   0.10546   0.10693   0.10941
     Eigenvalues ---    0.11165   0.11184   0.11375   0.11569   0.11755
     Eigenvalues ---    0.12003   0.12116   0.12230   0.12260   0.12361
     Eigenvalues ---    0.12474   0.12562   0.12933   0.13173   0.14184
     Eigenvalues ---    0.14353   0.15307   0.16599   0.17170   0.17712
     Eigenvalues ---    0.18710   0.18734   0.19225   0.19302   0.19394
     Eigenvalues ---    0.19518   0.19550   0.19606   0.20136   0.20437
     Eigenvalues ---    0.21461   0.22706   0.24603   0.24905   0.26041
     Eigenvalues ---    0.27950   0.28580   0.29453   0.30860   0.32359
     Eigenvalues ---    0.32891   0.33685   0.34190   0.34686   0.35780
     Eigenvalues ---    0.35991   0.36022   0.36099   0.36149   0.36162
     Eigenvalues ---    0.36240   0.36261   0.36281   0.36301   0.36434
     Eigenvalues ---    0.36472   0.36883   0.38745   0.39745   0.39905
     Eigenvalues ---    0.42254   0.42408   0.42543   0.42909   0.43483
     Eigenvalues ---    0.47170   0.47526   0.47706   0.47805   0.48020
     Eigenvalues ---    0.48217   0.51483   0.51631   0.51704   0.54854
     Eigenvalues ---    0.55331   0.65611   0.78674   0.85083   3.57406
 Eigenvalue     1 is   2.43D-05 Eigenvector:
                          D92       D91       D95       D90       D94
   1                   -0.42036  -0.41042  -0.40278  -0.40073  -0.39284
                          D93       D77       D76       D30       D39
   1                   -0.38315   0.06400   0.06073   0.05168   0.05071
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    50   49   48   47   46   45   44   43   42   41
 RFO step:  Lambda=-2.66269823D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 RFO-DIIS uses    7 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.11603    0.88397    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.06793088 RMS(Int)=  0.00073991
 Iteration  2 RMS(Cart)=  0.00191891 RMS(Int)=  0.00000346
 Iteration  3 RMS(Cart)=  0.00000166 RMS(Int)=  0.00000343
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000343
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62792  -0.00003  -0.00001   0.00012   0.00011   2.62804
    R2        2.62707   0.00001   0.00000  -0.00075  -0.00075   2.62632
    R3        2.04938   0.00001   0.00000   0.00000   0.00001   2.04939
    R4        2.62517  -0.00003  -0.00002  -0.00029  -0.00030   2.62486
    R5        2.04972   0.00001   0.00001   0.00001   0.00002   2.04974
    R6        2.63679  -0.00001   0.00003   0.00027   0.00030   2.63709
    R7        2.04858   0.00000  -0.00000  -0.00006  -0.00006   2.04852
    R8        2.63118   0.00018   0.00001  -0.00000   0.00001   2.63120
    R9        2.89686   0.00005   0.00002  -0.00005  -0.00003   2.89682
   R10        2.62437   0.00003  -0.00000   0.00166   0.00165   2.62603
   R11        4.05842   0.00004   0.00006   0.00613   0.00619   4.06461
   R12        2.04635   0.00001  -0.00000  -0.00047  -0.00047   2.04588
   R13        4.03671   0.00002   0.00011  -0.00595  -0.00584   4.03087
   R14        2.37440  -0.00001  -0.00003  -0.00075  -0.00078   2.37363
   R15        2.34753   0.00013   0.00006  -0.00060  -0.00055   2.34698
   R16        2.53498   0.00004  -0.00001  -0.00174  -0.00175   2.53323
   R17        2.83358   0.00001  -0.00003   0.00066   0.00063   2.83421
   R18        3.41463  -0.00003  -0.00012  -0.00174  -0.00187   3.41277
   R19        2.64430   0.00001   0.00000  -0.00017  -0.00017   2.64413
   R20        2.64159  -0.00001  -0.00001  -0.00015  -0.00016   2.64143
   R21        2.62526  -0.00001  -0.00001   0.00005   0.00004   2.62531
   R22        2.05003  -0.00000  -0.00000   0.00005   0.00004   2.05007
   R23        2.62941   0.00001   0.00001  -0.00010  -0.00009   2.62932
   R24        2.04937  -0.00000  -0.00000   0.00000   0.00000   2.04937
   R25        2.63205  -0.00001   0.00000  -0.00019  -0.00019   2.63187
   R26        2.05019   0.00000   0.00000  -0.00005  -0.00005   2.05014
   R27        2.62760   0.00002   0.00000   0.00010   0.00011   2.62770
   R28        2.05022  -0.00000  -0.00000  -0.00005  -0.00005   2.05017
   R29        2.04979   0.00000  -0.00000  -0.00001  -0.00001   2.04978
   R30        2.63592  -0.00000  -0.00003  -0.00149  -0.00152   2.63441
   R31        2.62165  -0.00003  -0.00001   0.00202   0.00201   2.62365
   R32        2.04978   0.00002   0.00000   0.00005   0.00006   2.04984
   R33        2.63160  -0.00003   0.00001   0.00154   0.00154   2.63314
   R34        3.36601  -0.00008   0.00007   0.00014   0.00020   3.36621
   R35        2.62857  -0.00014  -0.00004  -0.00179  -0.00183   2.62674
   R36        2.05023   0.00002  -0.00000   0.00014   0.00014   2.05037
   R37        2.63349   0.00001   0.00004   0.00192   0.00196   2.63545
   R38        2.05171  -0.00001   0.00000  -0.00011  -0.00011   2.05161
   R39        2.64182  -0.00003  -0.00004  -0.00119  -0.00123   2.64058
   R40        2.84318  -0.00001   0.00001   0.00087   0.00088   2.84406
   R41        2.05249  -0.00001  -0.00001  -0.00016  -0.00017   2.05232
   R42        2.06369   0.00001   0.00002   0.00031   0.00033   2.06403
   R43        2.06791  -0.00000  -0.00007  -0.00013  -0.00020   2.06771
   R44        2.06793  -0.00001   0.00003  -0.00067  -0.00064   2.06728
    A1        2.09122   0.00003  -0.00001  -0.00012  -0.00013   2.09109
    A2        2.10452  -0.00002   0.00000   0.00051   0.00052   2.10504
    A3        2.08744  -0.00000   0.00000  -0.00039  -0.00039   2.08705
    A4        2.09405  -0.00001  -0.00004  -0.00065  -0.00069   2.09336
    A5        2.09575   0.00000   0.00001   0.00069   0.00071   2.09645
    A6        2.09332   0.00001   0.00002  -0.00003  -0.00001   2.09331
    A7        2.11930   0.00005   0.00005   0.00065   0.00071   2.12000
    A8        2.10800  -0.00000   0.00003   0.00047   0.00050   2.10850
    A9        2.05587  -0.00005  -0.00009  -0.00113  -0.00122   2.05465
   A10        2.04584  -0.00002  -0.00002   0.00061   0.00058   2.04642
   A11        2.08949  -0.00016  -0.00008  -0.00141  -0.00149   2.08800
   A12        2.14714   0.00019   0.00011   0.00092   0.00104   2.14818
   A13        2.13638  -0.00006  -0.00004  -0.00211  -0.00215   2.13423
   A14        2.11215  -0.00003   0.00007   0.00233   0.00241   2.11456
   A15        2.03464   0.00009  -0.00004  -0.00021  -0.00025   2.03439
   A16        2.07876   0.00002   0.00005   0.00144   0.00149   2.08025
   A17        2.09855  -0.00009  -0.00012  -0.00338  -0.00350   2.09505
   A18        2.10586   0.00007   0.00007   0.00195   0.00201   2.10787
   A19        2.02699   0.00066   0.00067   0.01100   0.01167   2.03865
   A20        2.00532   0.00002   0.00002   0.00163   0.00165   2.00698
   A21        2.04461  -0.00003  -0.00013  -0.00154  -0.00167   2.04294
   A22        2.23295   0.00001   0.00012  -0.00011   0.00000   2.23295
   A23        2.19064   0.00033   0.00005   0.01137   0.01142   2.20207
   A24        2.01782  -0.00014  -0.00020  -0.00183  -0.00204   2.01578
   A25        2.31101   0.00004  -0.00024   0.00258   0.00235   2.31336
   A26        1.95430   0.00010   0.00045  -0.00078  -0.00032   1.95398
   A27        2.11553  -0.00006  -0.00015  -0.00063  -0.00078   2.11475
   A28        2.09886   0.00005   0.00010   0.00026   0.00037   2.09923
   A29        2.06857   0.00001   0.00003   0.00036   0.00039   2.06896
   A30        2.10663   0.00001  -0.00001  -0.00017  -0.00018   2.10645
   A31        2.08759  -0.00001  -0.00003   0.00047   0.00044   2.08803
   A32        2.08892   0.00000   0.00003  -0.00029  -0.00026   2.08865
   A33        2.10794  -0.00002  -0.00003  -0.00026  -0.00030   2.10764
   A34        2.08020   0.00001   0.00004  -0.00011  -0.00007   2.08013
   A35        2.09502   0.00001  -0.00001   0.00039   0.00038   2.09540
   A36        2.09949  -0.00001  -0.00002  -0.00004  -0.00005   2.09943
   A37        2.08799   0.00000   0.00000  -0.00009  -0.00009   2.08790
   A38        2.09571   0.00001   0.00001   0.00013   0.00014   2.09585
   A39        2.09799   0.00000   0.00000   0.00005   0.00005   2.09804
   A40        2.08831   0.00000   0.00001  -0.00006  -0.00005   2.08826
   A41        2.09686  -0.00001  -0.00002   0.00002   0.00000   2.09686
   A42        2.08563   0.00001   0.00001   0.00007   0.00008   2.08571
   A43        2.09805  -0.00001  -0.00001  -0.00006  -0.00006   2.09799
   A44        2.09949  -0.00000  -0.00001  -0.00001  -0.00001   2.09947
   A45        2.09360  -0.00004  -0.00003  -0.00024  -0.00027   2.09332
   A46        2.09698   0.00001  -0.00002   0.00103   0.00101   2.09799
   A47        2.09242   0.00003   0.00004  -0.00072  -0.00067   2.09175
   A48        2.08233   0.00007   0.00005  -0.00035  -0.00031   2.08202
   A49        2.14478   0.00001  -0.00017   0.00686   0.00668   2.15146
   A50        2.05477  -0.00008   0.00013  -0.00674  -0.00661   2.04817
   A51        2.09696  -0.00002  -0.00001   0.00043   0.00041   2.09737
   A52        2.09788   0.00002  -0.00002  -0.00097  -0.00099   2.09689
   A53        2.08811   0.00000   0.00004   0.00049   0.00053   2.08864
   A54        2.11602  -0.00002  -0.00005   0.00059   0.00053   2.11655
   A55        2.07912   0.00000   0.00002  -0.00043  -0.00041   2.07871
   A56        2.08777   0.00002   0.00003  -0.00009  -0.00005   2.08772
   A57        2.05758   0.00007   0.00005  -0.00124  -0.00120   2.05638
   A58        2.12163  -0.00007   0.00004  -0.00209  -0.00204   2.11959
   A59        2.10394  -0.00000  -0.00010   0.00333   0.00323   2.10718
   A60        2.11959  -0.00005  -0.00002   0.00096   0.00094   2.12053
   A61        2.07888   0.00002   0.00004  -0.00138  -0.00134   2.07754
   A62        2.08472   0.00002  -0.00002   0.00042   0.00040   2.08512
   A63        1.83776  -0.00028  -0.00069   0.00528   0.00458   1.84234
   A64        1.94209   0.00002   0.00003  -0.00292  -0.00290   1.93919
   A65        1.93773  -0.00000   0.00020   0.00429   0.00448   1.94221
   A66        1.93453   0.00002  -0.00012  -0.00187  -0.00200   1.93252
   A67        1.88842  -0.00001   0.00009  -0.00189  -0.00180   1.88663
   A68        1.88564  -0.00001  -0.00010  -0.00346  -0.00358   1.88206
   A69        1.87296  -0.00002  -0.00010   0.00597   0.00587   1.87883
    D1        0.01900  -0.00001   0.00003   0.00206   0.00209   0.02109
    D2       -3.13489   0.00002   0.00011   0.00266   0.00276  -3.13213
    D3       -3.12520  -0.00002  -0.00006   0.00124   0.00118  -3.12403
    D4        0.00409   0.00000   0.00001   0.00184   0.00185   0.00594
    D5       -0.00095  -0.00001  -0.00012  -0.00123  -0.00135  -0.00230
    D6        3.13527  -0.00003  -0.00033  -0.00065  -0.00098   3.13429
    D7       -3.13996   0.00000  -0.00003  -0.00041  -0.00044  -3.14040
    D8       -0.00374  -0.00001  -0.00024   0.00016  -0.00008  -0.00381
    D9       -0.00507   0.00001   0.00006   0.00090   0.00096  -0.00411
   D10        3.12970   0.00004   0.00010  -0.00116  -0.00107   3.12863
   D11       -3.13437  -0.00002  -0.00002   0.00030   0.00028  -3.13409
   D12        0.00039   0.00001   0.00002  -0.00176  -0.00174  -0.00135
   D13       -0.02609   0.00001  -0.00005  -0.00455  -0.00460  -0.03070
   D14        3.07611   0.00007   0.00022  -0.00116  -0.00094   3.07517
   D15        3.12213  -0.00002  -0.00009  -0.00255  -0.00264   3.11949
   D16       -0.05885   0.00005   0.00018   0.00083   0.00101  -0.05784
   D17        0.04508  -0.00003  -0.00004   0.00538   0.00534   0.05042
   D18       -3.09311   0.00001   0.00040   0.00426   0.00466  -3.08845
   D19       -3.05571  -0.00009  -0.00032   0.00193   0.00160  -3.05411
   D20        0.08929  -0.00005   0.00012   0.00081   0.00093   0.09021
   D21       -2.77928  -0.00011  -0.00021   0.00672   0.00651  -2.77278
   D22        0.33803  -0.00001  -0.00014   0.00593   0.00579   0.34381
   D23        0.32053  -0.00004   0.00008   0.01030   0.01037   0.33090
   D24       -2.84535   0.00005   0.00015   0.00951   0.00965  -2.83569
   D25       -0.03215   0.00003   0.00013  -0.00259  -0.00247  -0.03461
   D26        3.11483   0.00005   0.00034  -0.00316  -0.00282   3.11202
   D27        3.10618  -0.00000  -0.00029  -0.00152  -0.00181   3.10437
   D28       -0.03002   0.00001  -0.00008  -0.00208  -0.00216  -0.03219
   D29        2.59300  -0.00006  -0.00059  -0.02939  -0.02998   2.56302
   D30       -0.54538  -0.00003  -0.00017  -0.03044  -0.03061  -0.57599
   D31       -0.49248   0.00025   0.00005   0.03574   0.03579  -0.45668
   D32       -3.08513   0.00036   0.00097   0.00106   0.00203  -3.08310
   D33        0.06843   0.00024  -0.00016   0.00400   0.00384   0.07227
   D34        2.25954  -0.00008  -0.00120   0.00389   0.00268   2.26222
   D35       -0.85905  -0.00003  -0.00054   0.00453   0.00399  -0.85506
   D36       -0.89158   0.00001  -0.00031   0.00158   0.00127  -0.89031
   D37        2.27301   0.00006   0.00036   0.00222   0.00258   2.27559
   D38       -0.88000   0.00021  -0.00072   0.00210   0.00137  -0.87863
   D39        2.27323   0.00009  -0.00182   0.00495   0.00314   2.27637
   D40       -3.09990   0.00005   0.00074   0.00104   0.00178  -3.09812
   D41        0.03106   0.00003   0.00059   0.00075   0.00135   0.03241
   D42        0.01908   0.00001   0.00008   0.00041   0.00049   0.01957
   D43       -3.13314  -0.00002  -0.00007   0.00012   0.00006  -3.13309
   D44        3.10561  -0.00005  -0.00069  -0.00162  -0.00232   3.10329
   D45       -0.04448  -0.00004  -0.00060   0.00064   0.00004  -0.04444
   D46       -0.01360  -0.00000  -0.00004  -0.00098  -0.00103  -0.01462
   D47        3.11950   0.00001   0.00006   0.00128   0.00134   3.12083
   D48       -0.01340  -0.00000  -0.00003   0.00023   0.00021  -0.01319
   D49        3.12805  -0.00002  -0.00011  -0.00031  -0.00042   3.12763
   D50        3.13883   0.00002   0.00012   0.00052   0.00063   3.13947
   D51       -0.00290   0.00001   0.00003  -0.00002   0.00001  -0.00289
   D52        0.00239  -0.00000  -0.00005   0.00092   0.00087   0.00326
   D53        3.13556   0.00001   0.00009   0.00125   0.00134   3.13690
   D54       -3.13063  -0.00002  -0.00014  -0.00136  -0.00151  -3.13214
   D55        0.00254  -0.00000  -0.00000  -0.00104  -0.00104   0.00150
   D56        0.00182  -0.00000  -0.00006  -0.00031  -0.00037   0.00145
   D57       -3.13302  -0.00001  -0.00008  -0.00101  -0.00109  -3.13410
   D58       -3.13963   0.00001   0.00002   0.00024   0.00026  -3.13937
   D59        0.00872   0.00000   0.00000  -0.00046  -0.00046   0.00826
   D60        0.00365   0.00001   0.00010  -0.00027  -0.00017   0.00348
   D61        3.13848   0.00001   0.00012   0.00044   0.00056   3.13903
   D62       -3.12949  -0.00001  -0.00004  -0.00059  -0.00064  -3.13012
   D63        0.00535  -0.00000  -0.00002   0.00011   0.00009   0.00543
   D64       -0.01896  -0.00002  -0.00010   0.00883   0.00873  -0.01023
   D65       -3.10455  -0.00010  -0.00018   0.01400   0.01383  -3.09072
   D66       -3.13965   0.00003  -0.00008   0.00484   0.00475  -3.13490
   D67        0.05794  -0.00006  -0.00017   0.01001   0.00986   0.06780
   D68        0.01884  -0.00000  -0.00006  -0.00119  -0.00125   0.01759
   D69       -3.12390   0.00002  -0.00015  -0.00268  -0.00283  -3.12672
   D70        3.13959  -0.00005  -0.00008   0.00281   0.00273  -3.14086
   D71       -0.00315  -0.00002  -0.00017   0.00132   0.00116  -0.00199
   D72        0.00126   0.00003   0.00018  -0.00794  -0.00776  -0.00650
   D73        3.11991  -0.00002   0.00033  -0.01067  -0.01034   3.10956
   D74        3.08973   0.00011   0.00025  -0.01242  -0.01215   3.07757
   D75       -0.07481   0.00006   0.00040  -0.01515  -0.01474  -0.08954
   D76       -0.58522   0.00008  -0.00010   0.03191   0.03181  -0.55341
   D77        2.61154  -0.00001  -0.00017   0.03682   0.03665   2.64818
   D78        0.01723  -0.00003  -0.00010  -0.00061  -0.00072   0.01651
   D79        3.13358  -0.00003   0.00006   0.00246   0.00253   3.13611
   D80       -3.10155   0.00003  -0.00025   0.00212   0.00187  -3.09968
   D81        0.01480   0.00002  -0.00009   0.00520   0.00512   0.01992
   D82       -0.01735   0.00000  -0.00006   0.00811   0.00805  -0.00931
   D83        3.11631  -0.00001  -0.00090   0.00747   0.00657   3.12287
   D84       -3.13358   0.00001  -0.00023   0.00502   0.00479  -3.12879
   D85        0.00008  -0.00001  -0.00107   0.00438   0.00331   0.00339
   D86       -0.00069   0.00001   0.00014  -0.00721  -0.00707  -0.00776
   D87       -3.14113  -0.00001   0.00023  -0.00572  -0.00549   3.13657
   D88       -3.13443   0.00003   0.00098  -0.00656  -0.00558  -3.14001
   D89        0.00831   0.00000   0.00106  -0.00506  -0.00400   0.00431
   D90        0.03330   0.00001   0.00399  -0.10225  -0.09825  -0.06495
   D91        2.13776   0.00001   0.00426  -0.10372  -0.09946   2.03831
   D92       -2.06547  -0.00001   0.00418  -0.09466  -0.09048  -2.15596
   D93       -3.11643  -0.00001   0.00313  -0.10293  -0.09979   3.06696
   D94       -1.01197  -0.00001   0.00340  -0.10439  -0.10100  -1.11297
   D95        1.06798  -0.00003   0.00332  -0.09534  -0.09202   0.97596
         Item               Value     Threshold  Converged?
 Maximum Force            0.000663     0.000450     NO 
 RMS     Force            0.000079     0.000300     YES
 Maximum Displacement     0.239219     0.001800     NO 
 RMS     Displacement     0.067927     0.001200     NO 
 Predicted change in Energy=-1.619651D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.411375   -2.900353    2.189694
      2          6           0       -2.761889   -2.584248    2.290812
      3          6           0       -3.400741   -1.929326    1.245671
      4          6           0       -2.716047   -1.570519    0.083846
      5          6           0       -1.355681   -1.862344    0.029645
      6          6           0       -0.699960   -2.536812    1.052486
      7          1           0       -0.905659   -3.425937    2.992273
      8          1           0       -3.319820   -2.857811    3.179858
      9          1           0       -4.455651   -1.686812    1.304582
     10          1           0        0.353123   -2.775055    0.972812
     11         53           0       -0.158688   -1.278181   -1.659237
     12          6           0       -3.480927   -0.927895   -1.078854
     13          8           0       -2.917589   -1.016428   -2.198015
     14          8           0       -4.580110   -0.412992   -0.815875
     15          6           0        1.873232   -0.762119   -1.265718
     16          6           0        2.360397   -0.292717   -0.108415
     17          6           0        3.816514    0.066454   -0.119257
     18          6           0        4.259611    1.307978    0.349871
     19          6           0        4.759746   -0.830123   -0.629423
     20          6           0        5.604533    1.650555    0.287834
     21          1           0        3.543759    2.014252    0.756849
     22          6           0        6.107542   -0.489300   -0.686142
     23          1           0        4.430313   -1.802835   -0.977850
     24          6           0        6.534927    0.752747   -0.229843
     25          1           0        5.927311    2.622941    0.644568
     26          1           0        6.824843   -1.200743   -1.081550
     27          1           0        7.585642    1.018918   -0.271238
     28          6           0        0.008323    1.834237    0.141907
     29          6           0        0.127225    0.924890    1.191847
     30          6           0       -0.927852    0.779140    2.090251
     31          6           0       -2.081709    1.539926    1.942086
     32          6           0       -2.221658    2.445540    0.890777
     33          6           0       -1.157646    2.573324   -0.005939
     34          1           0        0.818043    1.955127   -0.569695
     35          1           0       -0.862125    0.054225    2.894881
     36          1           0       -2.895142    1.408622    2.649017
     37          1           0       -1.239930    3.267359   -0.837217
     38         16           0        1.607988   -0.013005    1.509339
     39          6           0       -3.478657    3.253867    0.712935
     40          1           0       -4.232274    2.977234    1.453553
     41          1           0       -3.279654    4.325018    0.814312
     42          1           0       -3.907930    3.088757   -0.279643
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390697   0.000000
     3  C    2.406585   1.389018   0.000000
     4  C    2.811623   2.429083   1.395487   0.000000
     5  C    2.397160   2.758884   2.380226   1.392370   0.000000
     6  C    1.389789   2.405671   2.774991   2.436513   1.389634
     7  H    1.084490   2.155476   3.393508   3.896027   3.380016
     8  H    2.150441   1.084678   2.147023   3.406897   3.843518
     9  H    3.394661   2.155660   1.084029   2.128366   3.356499
    10  H    2.147080   3.387748   3.857617   3.414817   2.154674
    11  I    4.360612   4.907683   4.401521   3.108679   2.150898
    12  C    4.342470   3.822979   2.532334   1.532932   2.572671
    13  O    5.006980   4.757297   3.595246   2.356805   2.849140
    14  O    5.026062   4.203782   2.817828   2.371518   3.634896
    15  C    5.224994   6.119919   5.956865   4.851425   3.648882
    16  C    5.129067   6.102886   6.140256   5.238323   4.036338
    17  C    6.439256   7.490663   7.611499   6.737602   5.522140
    18  C    7.297608   8.259427   8.364424   7.550916   6.456392
    19  C    7.093377   8.257101   8.444985   7.546153   6.236850
    20  C    8.576176   9.588665   9.737964   8.924628   7.800750
    21  H    7.124587   7.953643   8.001052   7.244908   6.289780
    22  C    8.403435   9.587381   9.808824   8.922872   7.622158
    23  H    6.735220   7.938673   8.141588   7.228529   5.873356
    24  C    9.074305  10.194117  10.396545   9.543400   8.316713
    25  H    9.313995  10.262901  10.396971   9.623262   8.575423
    26  H    9.023580  10.256332  10.512343   9.618912   8.282116
    27  H   10.117469  11.252480  11.475790  10.628079   9.398907
    28  C    5.350264   5.640468   5.196577   4.360955   3.941804
    29  C    4.242107   4.676404   4.538280   3.941945   3.364282
    30  C    3.712458   3.836182   3.763545   3.569902   3.377361
    31  C    4.497414   4.194409   3.776314   3.678357   3.969884
    32  C    5.560784   5.248877   4.544847   4.126050   4.477647
    33  C    5.903077   5.869344   5.183807   4.428105   4.440228
    34  H    6.013336   6.450142   6.015202   5.034589   4.433662
    35  H    3.086826   3.306894   3.619246   3.738815   3.482299
    36  H    4.580372   4.011119   3.656078   3.935411   4.464332
    37  H    6.872573   6.807513   6.001088   5.141240   5.203720
    38  S    4.232755   5.130089   5.369280   4.811981   3.793795
    39  C    6.657995   6.089913   5.211081   4.924635   5.581176
    40  H    6.560900   5.813184   4.980862   4.985689   5.807220
    41  H    7.588684   7.084214   6.270370   5.967293   6.526930
    42  H    6.942612   6.332743   5.269248   4.823025   5.578802
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.143741   0.000000
     8  H    3.390046   2.487192   0.000000
     9  H    3.858920   4.298290   2.485560   0.000000
    10  H    1.082632   2.467064   4.285838   4.941524   0.000000
    11  I    3.038186   5.177584   5.992063   5.235942   3.070874
    12  C    3.855516   5.426444   4.678371   2.684551   4.724540
    13  O    4.218437   6.065698   5.698596   3.883715   4.883081
    14  O    4.801765   6.089451   4.850912   2.476781   5.754610
    15  C    3.891649   5.740092   7.150025   6.893204   3.372486
    16  C    3.968556   5.486206   7.046794   7.099195   3.370490
    17  C    5.343081   6.646603   8.388250   8.574961   4.611058
    18  C    6.314541   7.488141   9.100021   9.264774   5.685056
    19  C    5.962382   7.207756   9.159777   9.455042   5.076243
    20  C    7.606929   8.687195  10.408325  10.647962   6.901632
    21  H    6.229666   7.374964   8.758805   8.831106   5.758842
    22  C    7.318280   8.446275  10.460925  10.815640   6.410159
    23  H    5.566030   6.846089   8.857994   9.175146   4.623178
    24  C    8.050413   9.121719  11.035317  11.362161   7.218481
    25  H    8.408935   9.422852  11.044264  11.261238   7.766446
    26  H    7.934851   9.017106  11.127428  11.540340   6.970080
    27  H    9.112995  10.124695  12.077590  12.441741   8.261430
    28  C    4.520719   6.052221   6.505459   5.803160   4.696261
    29  C    3.561887   4.820589   5.490276   5.276025   3.713301
    30  C    3.482015   4.300791   4.487333   4.375335   3.939781
    31  C    4.395499   5.210161   4.733401   4.056334   5.048462
    32  C    5.212058   6.373569   5.879743   4.715749   5.821584
    33  C    5.238629   6.711475   6.657441   5.544642   5.643185
    34  H    5.011319   6.679417   7.371934   6.677460   4.997009
    35  H    3.183425   3.481797   3.821182   4.298103   3.629877
    36  H    4.788965   5.239163   4.320254   3.718118   5.555542
    37  H    6.127884   7.718610   7.614495   6.282673   6.505752
    38  S    3.450354   4.490615   5.930164   6.293749   3.080823
    39  C    6.431829   7.512355   6.592688   5.070983   7.148286
    40  H    6.560701   7.377982   6.153084   4.671767   7.371961
    41  H    7.334593   8.393847   7.562436   6.145358   7.977044
    42  H    6.611556   7.884181   6.904758   5.061208   7.355917
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.390695   0.000000
    13  O    2.823177   1.256069   0.000000
    14  O    4.583534   1.241969   2.244643   0.000000
    15  C    2.133044   5.359983   4.887312   6.478416   0.000000
    16  C    3.118008   5.955356   5.722527   6.977506   1.340529
    17  C    4.470102   7.427125   7.130358   8.439101   2.403591
    18  C    5.499646   8.182684   7.962838   9.080825   3.548272
    19  C    5.045024   8.253498   7.838154   9.351025   2.956595
    20  C    6.751540   9.542631   9.269239  10.450041   4.707136
    21  H    5.512323   7.834044   7.724329   8.623353   3.819643
    22  C    6.390218   9.606525   9.166057  10.688712   4.282490
    23  H    4.668884   7.960115   7.489919   9.118422   2.775719
    24  C    7.139490  10.191305   9.815993  11.191355   5.009915
    25  H    7.587204  10.202625   9.977852  11.034296   5.616350
    26  H    7.007812  10.309381   9.807928  11.435213   4.974410
    27  H    8.196210  11.265490  10.870738  12.261832   6.065699
    28  C    3.599883   4.614596   4.707705   5.198183   3.492902
    29  C    3.614408   4.648403   4.952854   5.289601   3.454587
    30  C    4.345439   4.413092   5.056910   4.817233   4.635093
    31  C    4.960772   4.144156   4.937011   4.202648   5.588468
    32  C    4.962309   4.104299   4.691500   4.079971   5.630957
    33  C    4.308758   4.336740   4.559486   4.613821   4.679578
    34  H    3.548997   5.201172   5.043462   5.899885   2.996881
    35  H    4.796886   4.859347   5.595428   5.273653   5.045709
    36  H    5.767854   4.438410   5.419879   4.261792   6.540234
    37  H    4.744127   4.762416   4.797618   4.970135   5.109999
    38  S    3.842094   5.782112   5.935670   6.622625   2.886602
    39  C    6.098267   4.549467   5.198447   4.122659   6.977531
    40  H    6.662741   4.714619   5.568813   4.094500   7.658616
    41  H    6.874206   5.587278   6.142983   5.176624   7.533772
    42  H    5.918635   4.117592   4.638261   3.605776   7.015941
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499799   0.000000
    18  C    2.525721   1.399214   0.000000
    19  C    2.513390   1.397786   2.404294   0.000000
    20  C    3.802333   2.423244   1.389252   2.776471   0.000000
    21  H    2.733338   2.153109   1.084850   3.389815   2.144537
    22  C    3.796513   2.424672   2.778197   1.391378   2.404293
    23  H    2.705721   2.146665   3.386611   1.084479   3.860913
    24  C    4.305164   2.805886   2.412760   2.411723   1.392724
    25  H    4.668075   3.402135   2.144108   3.861336   1.084887
    26  H    4.658625   3.403210   3.863038   2.146254   3.390320
    27  H    5.389813   3.890580   3.395852   3.396018   2.153211
    28  C    3.181013   4.206612   4.288782   5.501798   5.601125
    29  C    2.856625   4.008336   4.234655   5.278006   5.598637
    30  C    4.098242   5.281937   5.497124   6.506545   6.832286
    31  C    5.224503   6.419446   6.542269   7.683443   7.863021
    32  C    5.430622   6.568085   6.602536   7.860088   7.889538
    33  C    4.538867   5.571311   5.574440   6.854758   6.831169
    34  H    2.764857   3.572227   3.620607   4.826821   4.872228
    35  H    4.418687   5.565504   5.855010   6.693894   7.152805
    36  H    6.174032   7.383162   7.515763   8.623077   8.824862
    37  H    5.115432   6.027345   5.957627   7.268332   7.122252
    38  S    1.805958   2.745218   3.181268   3.895582   4.497986
    39  C    6.880947   8.004478   7.987434   9.292588   9.233399
    40  H    7.523006   8.702261   8.724485   9.984547   9.994086
    41  H    7.347453   8.328416   8.133803   9.658768   9.292938
    42  H    7.124297   8.296208   8.383090   9.518854   9.637293
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863028   0.000000
    23  H    4.285477   2.150248   0.000000
    24  C    3.392940   1.390520   3.394099   0.000000
    25  H    2.462606   3.389590   4.945780   2.152073   0.000000
    26  H    4.947870   1.084905   2.471243   2.150716   4.290176
    27  H    4.287712   2.152126   4.291584   1.084695   2.482268
    28  C    3.593030   6.579131   5.834050   6.626038   5.992424
    29  C    3.612290   6.425805   5.537566   6.565781   6.068270
    30  C    4.826880   7.669033   6.692516   7.815152   7.244506
    31  C    5.768506   8.836808   7.880768   8.920949   8.185406
    32  C    5.783077   8.970816   8.111052   8.988833   8.154617
    33  C    4.795583   7.913615   7.163844   7.908243   7.114930
    34  H    3.031953   5.828171   5.228514   5.851835   5.293867
    35  H    5.274911   7.854642   6.815909   8.060285   7.599911
    36  H    6.738437   9.786405   8.782363   9.881508   9.128421
    37  H    5.195672   8.253524   7.607779   8.193936   7.347129
    38  S    2.902278   5.029213   4.165947   5.280706   5.133478
    39  C    7.131122  10.385757   9.538385  10.364183   9.427353
    40  H    7.866347  11.113368  10.188287  11.122714  10.197899
    41  H    7.204297  10.655912  10.010295  10.496541   9.364512
    42  H    7.599773  10.643187   9.692340  10.701060   9.889546
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482401   0.000000
    28  C    7.561276   7.632247   0.000000
    29  C    7.385441   7.601148   1.394067   0.000000
    30  C    8.607238   8.838196   2.405348   1.393399   0.000000
    31  C    9.796954   9.931159   2.774076   2.412574   1.390012
    32  C    9.951112   9.978410   2.430496   2.814297   2.426842
    33  C    8.894979   8.884348   1.388377   2.408924   2.768739
    34  H    6.804642   6.838564   1.084729   2.154448   3.392110
    35  H    8.745080   9.073021   3.391900   2.153414   1.085011
    36  H   10.733314  10.886992   3.859645   3.389991   2.139789
    37  H    9.223026   9.125050   2.137910   3.387237   3.854698
    38  S    5.944662   6.321999   2.800197   1.781322   2.719456
    39  C   11.367755  11.330592   3.807946   4.319245   3.811546
    40  H   12.088924  12.102605   4.583614   4.825540   4.019478
    41  H   11.671726  11.408916   4.179343   4.828066   4.442099
    42  H   11.585995  11.678463   4.133832   4.809374   4.453268
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394623   0.000000
    33  C    2.390942   1.397337   0.000000
    34  H    3.858755   3.407824   2.145538   0.000000
    35  H    2.145346   3.403402   3.853303   4.294144   0.000000
    36  H    1.085664   2.149462   3.379972   4.944342   2.455198
    37  H    3.378926   2.150614   1.086039   2.455357   4.939182
    38  S    4.026503   4.592739   4.078467   2.969838   2.832967
    39  C    2.529796   1.505014   2.523294   4.668351   4.673846
    40  H    2.632385   2.154528   3.427331   5.535696   4.688210
    41  H    3.234761   2.158156   2.871265   4.931833   5.330373
    42  H    3.266503   2.151075   2.811521   4.868683   5.344428
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283510   0.000000
    38  S    4.857785   4.937383   0.000000
    39  C    2.737486   2.723059   6.097596   0.000000
    40  H    2.382771   3.779672   6.561501   1.092235   0.000000
    41  H    3.466894   2.829604   6.571952   1.094186   1.769925
    42  H    3.525002   2.731485   6.576225   1.093960   1.766806
                   41         42
    41  H    0.000000
    42  H    1.766298   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.856075   -1.167545    3.044643
      2          6           0       -3.172274   -0.754324    2.868848
      3          6           0       -3.691487   -0.620051    1.587536
      4          6           0       -2.918574   -0.886833    0.456687
      5          6           0       -1.592499   -1.257454    0.663715
      6          6           0       -1.057347   -1.420436    1.935773
      7          1           0       -1.444553   -1.291645    4.040318
      8          1           0       -3.797406   -0.547103    3.730704
      9          1           0       -4.719040   -0.310487    1.434486
     10          1           0       -0.030169   -1.735752    2.068341
     11         53           0       -0.262334   -1.602982   -0.990865
     12          6           0       -3.558485   -0.809895   -0.934167
     13          8           0       -2.952292   -1.444161   -1.833024
     14          8           0       -4.613274   -0.162113   -1.035584
     15          6           0        1.788698   -1.095383   -0.698482
     16          6           0        2.262229   -0.174708    0.153072
     17          6           0        3.745380    0.043639    0.108532
     18          6           0        4.284870    1.329547   -0.006326
     19          6           0        4.619763   -1.046009    0.152454
     20          6           0        5.658383    1.516629   -0.098433
     21          1           0        3.622838    2.188527   -0.033997
     22          6           0        5.995699   -0.858191    0.066109
     23          1           0        4.213761   -2.045754    0.260935
     24          6           0        6.520252    0.423233   -0.061733
     25          1           0        6.057329    2.520374   -0.200013
     26          1           0        6.658094   -1.716457    0.106510
     27          1           0        7.592813    0.571380   -0.126767
     28          6           0        0.121340    1.971832   -0.810154
     29          6           0        0.098492    1.648578    0.545725
     30          6           0       -1.008660    2.005084    1.312980
     31          6           0       -2.073405    2.682631    0.730416
     32          6           0       -2.071778    3.003308   -0.626837
     33          6           0       -0.957595    2.631141   -1.383566
     34          1           0        0.973000    1.695936   -1.422685
     35          1           0       -1.054166    1.734236    2.362656
     36          1           0       -2.929551    2.947398    1.343261
     37          1           0       -0.930274    2.863406   -2.444125
     38         16           0        1.462423    0.872162    1.388329
     39          6           0       -3.232907    3.715712   -1.266624
     40          1           0       -4.045549    3.863903   -0.552040
     41          1           0       -2.934725    4.696079   -1.650306
     42          1           0       -3.627057    3.136578   -2.106861
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2619170           0.1131142           0.1012940
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.5083862338 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.4714175563 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.4660016952 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.15D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.84D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999439    0.033396    0.002082   -0.001669 Ang=   3.84 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38234700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.10D-14 for    722.
 Iteration    1 A*A^-1 deviation from orthogonality  is 7.52D-15 for   2472    134.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.04D-14 for    874.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.45D-14 for   3003   2555.
 Error on total polarization charges =  0.06443
 SCF Done:  E(RwB97XD) =  -8316.25178548     A.U. after   16 cycles
            NFock= 16  Conv=0.32D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000143768    0.000077614    0.000059700
      2        6          -0.000068590   -0.000011656   -0.000067754
      3        6          -0.000020468   -0.000142449    0.000012449
      4        6           0.000220715    0.000451157   -0.000143686
      5        6           0.000506798   -0.000521905    0.000191392
      6        6          -0.000163308    0.000047747   -0.000448453
      7        1          -0.000049662    0.000013995    0.000044083
      8        1           0.000019995   -0.000016355    0.000009506
      9        1          -0.000022085    0.000020731    0.000071537
     10        1           0.000275258    0.000244781   -0.000152942
     11       53          -0.000490316   -0.000068753    0.000857407
     12        6           0.000237273   -0.000276145   -0.000153482
     13        8           0.000442181   -0.000177544   -0.000113289
     14        8          -0.000931972    0.000399614    0.000162853
     15        6          -0.000136603   -0.000086446   -0.000569504
     16        6           0.000315067    0.000166100    0.000252483
     17        6          -0.000129343    0.000039055    0.000072659
     18        6           0.000081401    0.000104564   -0.000015891
     19        6          -0.000026453    0.000032236   -0.000112612
     20        6          -0.000028437   -0.000008214    0.000019680
     21        1          -0.000034196   -0.000049370    0.000006348
     22        6           0.000027286   -0.000051392    0.000060345
     23        1           0.000016817   -0.000019742    0.000040474
     24        6           0.000027028    0.000026337   -0.000056710
     25        1           0.000021066    0.000020871    0.000012000
     26        1           0.000017857    0.000005001   -0.000014387
     27        1           0.000011581   -0.000006925    0.000009558
     28        6           0.000135892    0.000361922   -0.000026593
     29        6          -0.000031941   -0.000140149    0.000560899
     30        6           0.000259707   -0.000172760   -0.000117541
     31        6          -0.000100333    0.000381504   -0.000200885
     32        6           0.000169833   -0.000443788    0.000350495
     33        6           0.000081504   -0.000035698   -0.000098191
     34        1           0.000000865    0.000073289    0.000089364
     35        1           0.000048505    0.000335020    0.000179792
     36        1          -0.000093005   -0.000052190   -0.000048834
     37        1          -0.000067720   -0.000013779   -0.000086104
     38       16          -0.000494376   -0.000285168   -0.000403112
     39        6          -0.000393516   -0.001227931   -0.000006941
     40        1           0.000106625    0.000222888    0.000184888
     41        1           0.000270343    0.000091096   -0.000250003
     42        1           0.000132495    0.000692838   -0.000160999
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001227931 RMS     0.000261360

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001024962 RMS     0.000225344
 Search for a local minimum.
 Step number  51 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   21
                                                     23   26   27   29   30
                                                     31   32   33   34   35
                                                     36   37   38   39   40
                                                     41   42   43   44   45
                                                     46   47   48   49   50
                                                     51
 DE= -6.44D-06 DEPred=-1.62D-05 R= 3.98D-01
 Trust test= 3.98D-01 RLast= 2.53D-01 DXMaxT set to 7.07D-02
 ITU=  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1
 ITU= -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0
 ITU=  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00002   0.00131   0.00275   0.00733   0.00979
     Eigenvalues ---    0.01279   0.01518   0.01695   0.01751   0.01762
     Eigenvalues ---    0.01784   0.01814   0.01856   0.01997   0.02092
     Eigenvalues ---    0.02138   0.02230   0.02318   0.02384   0.02417
     Eigenvalues ---    0.02479   0.02530   0.02544   0.02674   0.02713
     Eigenvalues ---    0.02803   0.02840   0.02875   0.02898   0.02922
     Eigenvalues ---    0.02957   0.03201   0.03625   0.05182   0.05629
     Eigenvalues ---    0.06715   0.07550   0.10542   0.10695   0.11085
     Eigenvalues ---    0.11124   0.11192   0.11379   0.11570   0.11756
     Eigenvalues ---    0.11898   0.12128   0.12229   0.12280   0.12300
     Eigenvalues ---    0.12473   0.12563   0.12776   0.12953   0.13379
     Eigenvalues ---    0.14572   0.15286   0.16908   0.17258   0.18233
     Eigenvalues ---    0.18612   0.18775   0.19249   0.19327   0.19422
     Eigenvalues ---    0.19485   0.19655   0.19721   0.20256   0.20434
     Eigenvalues ---    0.21703   0.22151   0.24393   0.24853   0.25869
     Eigenvalues ---    0.27594   0.28419   0.29399   0.30845   0.32314
     Eigenvalues ---    0.32702   0.33767   0.34156   0.34681   0.35721
     Eigenvalues ---    0.36006   0.36042   0.36070   0.36113   0.36166
     Eigenvalues ---    0.36240   0.36269   0.36286   0.36306   0.36427
     Eigenvalues ---    0.36455   0.37064   0.37900   0.38819   0.39982
     Eigenvalues ---    0.42258   0.42344   0.42539   0.42937   0.43307
     Eigenvalues ---    0.47244   0.47475   0.47730   0.47805   0.48018
     Eigenvalues ---    0.48470   0.51329   0.51679   0.51721   0.54943
     Eigenvalues ---    0.57484   0.67122   0.79402   0.83792   3.42728
 Eigenvalue     1 is   2.21D-05 Eigenvector:
                          D92       D91       D95       D90       D94
   1                   -0.40785  -0.40592  -0.40064  -0.39947  -0.39870
                          D93       D77       D76       D39       D38
   1                   -0.39225   0.10827   0.10104   0.04446   0.03912
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    51   50   49   48   47   46   45   44   43   42
 RFO step:  Lambda=-1.23391376D-04.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 RFO-DIIS uses    7 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:    0.12311   -2.00000    2.00379   -1.79979    0.45169
                  RFO-DIIS coefs:    0.72461    1.49659    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.02384587 RMS(Int)=  0.00044703
 Iteration  2 RMS(Cart)=  0.00056005 RMS(Int)=  0.00000367
 Iteration  3 RMS(Cart)=  0.00000040 RMS(Int)=  0.00000366
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62804   0.00009  -0.00008   0.00016   0.00008   2.62811
    R2        2.62632   0.00020   0.00068   0.00018   0.00087   2.62719
    R3        2.04939   0.00000   0.00000   0.00003   0.00004   2.04943
    R4        2.62486  -0.00002   0.00021   0.00009   0.00030   2.62516
    R5        2.04974  -0.00000   0.00003   0.00001   0.00003   2.04978
    R6        2.63709   0.00005  -0.00005  -0.00001  -0.00005   2.63703
    R7        2.04852   0.00003   0.00002   0.00019   0.00021   2.04873
    R8        2.63120   0.00007  -0.00010   0.00052   0.00042   2.63162
    R9        2.89682   0.00019  -0.00011   0.00005  -0.00006   2.89676
   R10        2.62603  -0.00064  -0.00156  -0.00015  -0.00171   2.62432
   R11        4.06461  -0.00065  -0.00485  -0.00042  -0.00527   4.05934
   R12        2.04588   0.00023   0.00040  -0.00007   0.00033   2.04621
   R13        4.03087   0.00011   0.00311  -0.00551  -0.00241   4.02846
   R14        2.37363   0.00031   0.00052   0.00034   0.00086   2.37449
   R15        2.34698   0.00102   0.00069   0.00048   0.00117   2.34815
   R16        2.53323   0.00038   0.00148  -0.00084   0.00064   2.53388
   R17        2.83421   0.00001  -0.00074   0.00044  -0.00030   2.83391
   R18        3.41277  -0.00003   0.00048   0.00182   0.00230   3.41507
   R19        2.64413   0.00007   0.00011  -0.00001   0.00011   2.64424
   R20        2.64143   0.00005   0.00021  -0.00009   0.00012   2.64155
   R21        2.62531   0.00001  -0.00003   0.00007   0.00004   2.62535
   R22        2.05007  -0.00001  -0.00010   0.00014   0.00004   2.05010
   R23        2.62932   0.00006   0.00005   0.00004   0.00009   2.62941
   R24        2.04937  -0.00000  -0.00002   0.00008   0.00006   2.04943
   R25        2.63187   0.00003   0.00013   0.00008   0.00021   2.63207
   R26        2.05014   0.00003   0.00004  -0.00000   0.00004   2.05018
   R27        2.62770   0.00003  -0.00005   0.00002  -0.00002   2.62768
   R28        2.05017   0.00001   0.00003   0.00003   0.00006   2.05023
   R29        2.04978   0.00001   0.00000   0.00000   0.00001   2.04978
   R30        2.63441   0.00008   0.00078   0.00016   0.00094   2.63535
   R31        2.62365  -0.00041  -0.00152  -0.00007  -0.00160   2.62206
   R32        2.04984  -0.00005  -0.00006  -0.00011  -0.00016   2.04968
   R33        2.63314  -0.00015  -0.00090   0.00008  -0.00082   2.63232
   R34        3.36621  -0.00047   0.00011  -0.00180  -0.00169   3.36452
   R35        2.62674   0.00014   0.00120  -0.00038   0.00082   2.62756
   R36        2.05037  -0.00008  -0.00023   0.00005  -0.00018   2.05019
   R37        2.63545  -0.00033  -0.00106  -0.00031  -0.00137   2.63409
   R38        2.05161   0.00005   0.00016   0.00015   0.00031   2.05192
   R39        2.64058  -0.00016   0.00053  -0.00065  -0.00011   2.64047
   R40        2.84406  -0.00019  -0.00050  -0.00008  -0.00057   2.84349
   R41        2.05232   0.00006   0.00010   0.00018   0.00028   2.05259
   R42        2.06403  -0.00000  -0.00012  -0.00003  -0.00015   2.06387
   R43        2.06771   0.00011  -0.00011   0.00004  -0.00006   2.06765
   R44        2.06728  -0.00001   0.00046   0.00010   0.00056   2.06784
    A1        2.09109   0.00004   0.00010   0.00030   0.00040   2.09149
    A2        2.10504  -0.00008  -0.00045  -0.00055  -0.00100   2.10404
    A3        2.08705   0.00004   0.00036   0.00025   0.00060   2.08765
    A4        2.09336   0.00005   0.00049   0.00044   0.00093   2.09429
    A5        2.09645  -0.00005  -0.00061  -0.00032  -0.00094   2.09552
    A6        2.09331   0.00000   0.00011  -0.00012  -0.00000   2.09331
    A7        2.12000  -0.00013  -0.00052  -0.00064  -0.00116   2.11885
    A8        2.10850   0.00001  -0.00031  -0.00027  -0.00058   2.10792
    A9        2.05465   0.00012   0.00084   0.00092   0.00176   2.05641
   A10        2.04642  -0.00012  -0.00058   0.00014  -0.00043   2.04599
   A11        2.08800   0.00030   0.00133   0.00124   0.00256   2.09056
   A12        2.14818  -0.00019  -0.00088  -0.00139  -0.00228   2.14590
   A13        2.13423   0.00039   0.00184   0.00056   0.00240   2.13664
   A14        2.11456  -0.00048  -0.00201  -0.00219  -0.00420   2.11036
   A15        2.03439   0.00009   0.00015   0.00163   0.00178   2.03617
   A16        2.08025  -0.00023  -0.00118  -0.00076  -0.00194   2.07831
   A17        2.09505   0.00037   0.00240   0.00096   0.00336   2.09842
   A18        2.10787  -0.00015  -0.00123  -0.00020  -0.00143   2.10645
   A19        2.03865   0.00093  -0.00642   0.00143  -0.00499   2.03366
   A20        2.00698  -0.00063  -0.00143  -0.00195  -0.00338   2.00359
   A21        2.04294   0.00037   0.00057   0.00189   0.00246   2.04540
   A22        2.23295   0.00026   0.00088   0.00007   0.00095   2.23390
   A23        2.20207  -0.00005  -0.00835   0.00468  -0.00367   2.19840
   A24        2.01578   0.00023   0.00040   0.00142   0.00182   2.01760
   A25        2.31336  -0.00028  -0.00329   0.00266  -0.00063   2.31273
   A26        1.95398   0.00005   0.00295  -0.00410  -0.00115   1.95283
   A27        2.11475  -0.00005   0.00030  -0.00035  -0.00005   2.11469
   A28        2.09923   0.00009  -0.00009   0.00050   0.00042   2.09964
   A29        2.06896  -0.00004  -0.00027  -0.00013  -0.00040   2.06856
   A30        2.10645   0.00004   0.00014   0.00006   0.00020   2.10664
   A31        2.08803  -0.00008  -0.00051  -0.00005  -0.00056   2.08747
   A32        2.08865   0.00004   0.00036  -0.00000   0.00036   2.08902
   A33        2.10764   0.00000   0.00017   0.00014   0.00032   2.10796
   A34        2.08013   0.00001   0.00031  -0.00013   0.00018   2.08031
   A35        2.09540  -0.00001  -0.00049  -0.00002  -0.00051   2.09489
   A36        2.09943  -0.00001   0.00002   0.00006   0.00008   2.09951
   A37        2.08790   0.00001   0.00003  -0.00002   0.00001   2.08791
   A38        2.09585  -0.00001  -0.00006  -0.00004  -0.00009   2.09576
   A39        2.09804   0.00001  -0.00003   0.00002  -0.00001   2.09803
   A40        2.08826   0.00001   0.00009  -0.00006   0.00003   2.08829
   A41        2.09686  -0.00002  -0.00006   0.00004  -0.00002   2.09684
   A42        2.08571  -0.00000  -0.00004  -0.00013  -0.00017   2.08553
   A43        2.09799   0.00000   0.00006   0.00002   0.00008   2.09807
   A44        2.09947   0.00000  -0.00002   0.00011   0.00009   2.09956
   A45        2.09332  -0.00002   0.00003   0.00022   0.00025   2.09357
   A46        2.09799   0.00002  -0.00086   0.00008  -0.00078   2.09721
   A47        2.09175   0.00000   0.00080  -0.00029   0.00051   2.09226
   A48        2.08202   0.00015   0.00038  -0.00022   0.00015   2.08217
   A49        2.15146  -0.00082  -0.00585   0.00075  -0.00509   2.14638
   A50        2.04817   0.00067   0.00556  -0.00044   0.00514   2.05330
   A51        2.09737  -0.00020  -0.00021  -0.00019  -0.00040   2.09698
   A52        2.09689   0.00020   0.00047   0.00073   0.00122   2.09811
   A53        2.08864   0.00000  -0.00018  -0.00063  -0.00079   2.08785
   A54        2.11655  -0.00009  -0.00079   0.00027  -0.00053   2.11602
   A55        2.07871   0.00008   0.00045   0.00029   0.00075   2.07946
   A56        2.08772   0.00001   0.00034  -0.00055  -0.00021   2.08751
   A57        2.05638   0.00028   0.00110   0.00017   0.00127   2.05765
   A58        2.11959   0.00024   0.00245   0.00108   0.00354   2.12312
   A59        2.10718  -0.00053  -0.00358  -0.00126  -0.00483   2.10235
   A60        2.12053  -0.00012  -0.00057  -0.00023  -0.00081   2.11972
   A61        2.07754   0.00010   0.00123   0.00018   0.00142   2.07896
   A62        2.08512   0.00002  -0.00066   0.00005  -0.00061   2.08451
   A63        1.84234  -0.00086  -0.00709   0.00425  -0.00284   1.83950
   A64        1.93919   0.00016   0.00270   0.00092   0.00363   1.94282
   A65        1.94221  -0.00057  -0.00328  -0.00098  -0.00426   1.93795
   A66        1.93252   0.00052   0.00183  -0.00097   0.00087   1.93339
   A67        1.88663   0.00009   0.00137   0.00091   0.00227   1.88890
   A68        1.88206   0.00018   0.00339  -0.00010   0.00330   1.88535
   A69        1.87883  -0.00038  -0.00613   0.00026  -0.00587   1.87296
    D1        0.02109  -0.00005  -0.00145   0.00005  -0.00140   0.01970
    D2       -3.13213  -0.00003  -0.00194  -0.00011  -0.00205  -3.13418
    D3       -3.12403  -0.00004  -0.00117  -0.00087  -0.00203  -3.12606
    D4        0.00594  -0.00002  -0.00167  -0.00102  -0.00269   0.00325
    D5       -0.00230   0.00004   0.00007   0.00049   0.00057  -0.00173
    D6        3.13429  -0.00007  -0.00084   0.00158   0.00074   3.13503
    D7       -3.14040   0.00003  -0.00020   0.00140   0.00120  -3.13920
    D8       -0.00381  -0.00007  -0.00111   0.00249   0.00138  -0.00244
    D9       -0.00411   0.00000  -0.00044  -0.00106  -0.00151  -0.00561
   D10        3.12863   0.00001   0.00086   0.00064   0.00149   3.13012
   D11       -3.13409  -0.00002   0.00005  -0.00090  -0.00085  -3.13494
   D12       -0.00135  -0.00001   0.00135   0.00080   0.00215   0.00080
   D13       -0.03070   0.00006   0.00362   0.00147   0.00508  -0.02561
   D14        3.07517  -0.00011  -0.00003   0.00100   0.00097   3.07613
   D15        3.11949   0.00005   0.00236  -0.00017   0.00218   3.12167
   D16       -0.05784  -0.00012  -0.00129  -0.00064  -0.00193  -0.05977
   D17        0.05042  -0.00005  -0.00501  -0.00089  -0.00590   0.04451
   D18       -3.08845  -0.00007  -0.00121   0.00056  -0.00064  -3.08909
   D19       -3.05411   0.00011  -0.00128  -0.00047  -0.00176  -3.05587
   D20        0.09021   0.00010   0.00252   0.00098   0.00350   0.09372
   D21       -2.77278   0.00005  -0.00318   0.00077  -0.00242  -2.77519
   D22        0.34381   0.00004  -0.00244   0.00094  -0.00149   0.34232
   D23        0.33090  -0.00013  -0.00704   0.00031  -0.00673   0.32417
   D24       -2.83569  -0.00014  -0.00629   0.00048  -0.00581  -2.84150
   D25       -0.03461   0.00001   0.00326  -0.00005   0.00320  -0.03141
   D26        3.11202   0.00011   0.00416  -0.00115   0.00301   3.11503
   D27        3.10437   0.00002  -0.00041  -0.00144  -0.00186   3.10251
   D28       -0.03219   0.00013   0.00049  -0.00254  -0.00205  -0.03423
   D29        2.56302   0.00047   0.01773  -0.00113   0.01660   2.57962
   D30       -0.57599   0.00045   0.02133   0.00024   0.02157  -0.55442
   D31       -0.45668   0.00027  -0.02773   0.00800  -0.01972  -0.47641
   D32       -3.08310  -0.00007   0.00287   0.00936   0.01224  -3.07086
   D33        0.07227  -0.00018  -0.00378   0.01142   0.00763   0.07990
   D34        2.26222  -0.00003  -0.00624  -0.00386  -0.01010   2.25212
   D35       -0.85506  -0.00002  -0.00317  -0.00525  -0.00842  -0.86348
   D36       -0.89031   0.00005  -0.00099  -0.00545  -0.00644  -0.89675
   D37        2.27559   0.00007   0.00208  -0.00684  -0.00476   2.27083
   D38       -0.87863  -0.00033  -0.00566   0.00421  -0.00144  -0.88007
   D39        2.27637  -0.00045  -0.01212   0.00618  -0.00594   2.27043
   D40       -3.09812   0.00001   0.00311  -0.00225   0.00086  -3.09727
   D41        0.03241   0.00002   0.00268  -0.00183   0.00085   0.03326
   D42        0.01957  -0.00001   0.00009  -0.00087  -0.00078   0.01879
   D43       -3.13309   0.00001  -0.00033  -0.00045  -0.00078  -3.13387
   D44        3.10329  -0.00000  -0.00255   0.00242  -0.00013   3.10316
   D45       -0.04444  -0.00003  -0.00416   0.00165  -0.00251  -0.04695
   D46       -0.01462   0.00001   0.00043   0.00107   0.00150  -0.01312
   D47        3.12083  -0.00001  -0.00118   0.00030  -0.00088   3.11995
   D48       -0.01319   0.00001  -0.00025   0.00019  -0.00006  -0.01325
   D49        3.12763   0.00001  -0.00023   0.00021  -0.00002   3.12761
   D50        3.13947  -0.00001   0.00018  -0.00023  -0.00005   3.13942
   D51       -0.00289  -0.00000   0.00021  -0.00021  -0.00001  -0.00290
   D52        0.00326  -0.00002  -0.00080  -0.00059  -0.00139   0.00187
   D53        3.13690  -0.00000  -0.00054  -0.00078  -0.00132   3.13558
   D54       -3.13214   0.00001   0.00083   0.00019   0.00101  -3.13113
   D55        0.00150   0.00002   0.00109  -0.00001   0.00108   0.00257
   D56        0.00145  -0.00001  -0.00011   0.00030   0.00019   0.00165
   D57       -3.13410   0.00000   0.00047   0.00037   0.00084  -3.13327
   D58       -3.13937  -0.00001  -0.00014   0.00029   0.00015  -3.13922
   D59        0.00826   0.00000   0.00044   0.00035   0.00079   0.00906
   D60        0.00348   0.00002   0.00063  -0.00010   0.00053   0.00401
   D61        3.13903   0.00000   0.00005  -0.00017  -0.00012   3.13891
   D62       -3.13012   0.00000   0.00037   0.00009   0.00046  -3.12966
   D63        0.00543  -0.00001  -0.00021   0.00002  -0.00019   0.00524
   D64       -0.01023  -0.00018  -0.00714  -0.00301  -0.01015  -0.02038
   D65       -3.09072  -0.00030  -0.00951  -0.00486  -0.01437  -3.10508
   D66       -3.13490  -0.00006  -0.00485  -0.00381  -0.00866   3.13963
   D67        0.06780  -0.00018  -0.00722  -0.00566  -0.01287   0.05493
   D68        0.01759   0.00008   0.00053  -0.00063  -0.00010   0.01749
   D69       -3.12672   0.00009   0.00043   0.00151   0.00194  -3.12478
   D70       -3.14086  -0.00003  -0.00177   0.00016  -0.00160   3.14072
   D71       -0.00199  -0.00002  -0.00187   0.00230   0.00044  -0.00155
   D72       -0.00650   0.00015   0.00745   0.00411   0.01156   0.00506
   D73        3.10956   0.00020   0.01301  -0.00006   0.01295   3.12252
   D74        3.07757   0.00022   0.00930   0.00589   0.01520   3.09278
   D75       -0.08954   0.00026   0.01487   0.00172   0.01660  -0.07295
   D76       -0.55341   0.00021  -0.01796   0.02382   0.00586  -0.54755
   D77        2.64818   0.00011  -0.02013   0.02200   0.00187   2.65005
   D78        0.01651  -0.00003  -0.00116  -0.00160  -0.00276   0.01375
   D79        3.13611  -0.00005  -0.00081  -0.00126  -0.00207   3.13403
   D80       -3.09968  -0.00008  -0.00670   0.00253  -0.00417  -3.10385
   D81        0.01992  -0.00010  -0.00636   0.00287  -0.00349   0.01643
   D82       -0.00931  -0.00006  -0.00535  -0.00199  -0.00734  -0.01665
   D83        3.12287   0.00006  -0.00640  -0.00357  -0.00997   3.11291
   D84       -3.12879  -0.00004  -0.00570  -0.00234  -0.00804  -3.13684
   D85        0.00339   0.00008  -0.00674  -0.00392  -0.01067  -0.00728
   D86       -0.00776   0.00004   0.00567   0.00311   0.00878   0.00102
   D87        3.13657   0.00003   0.00576   0.00096   0.00673  -3.13989
   D88       -3.14001  -0.00009   0.00667   0.00466   0.01133  -3.12869
   D89        0.00431  -0.00010   0.00676   0.00251   0.00927   0.01359
   D90       -0.06495   0.00020   0.08567  -0.01839   0.06728   0.00233
   D91        2.03831   0.00003   0.08701  -0.01727   0.06973   2.10804
   D92       -2.15596  -0.00048   0.07837  -0.01823   0.06015  -2.09581
   D93        3.06696   0.00033   0.08462  -0.02000   0.06462   3.13158
   D94       -1.11297   0.00016   0.08596  -0.01889   0.06707  -1.04589
   D95        0.97596  -0.00035   0.07733  -0.01984   0.05749   1.03345
         Item               Value     Threshold  Converged?
 Maximum Force            0.001025     0.000450     NO 
 RMS     Force            0.000225     0.000300     YES
 Maximum Displacement     0.189792     0.001800     NO 
 RMS     Displacement     0.023853     0.001200     NO 
 Predicted change in Energy=-3.483091D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.397111   -2.910420    2.178374
      2          6           0       -2.749110   -2.603745    2.288834
      3          6           0       -3.397651   -1.940982    1.254450
      4          6           0       -2.719552   -1.563488    0.094716
      5          6           0       -1.358435   -1.850788    0.030424
      6          6           0       -0.692576   -2.531319    1.041404
      7          1           0       -0.885197   -3.440284    2.974205
      8          1           0       -3.300805   -2.891666    3.177258
      9          1           0       -4.453609   -1.705070    1.322692
     10          1           0        0.361655   -2.761430    0.951328
     11         53           0       -0.179532   -1.237312   -1.657240
     12          6           0       -3.489424   -0.911136   -1.059200
     13          8           0       -2.922432   -0.983040   -2.178219
     14          8           0       -4.592596   -0.405652   -0.791762
     15          6           0        1.858899   -0.749948   -1.267720
     16          6           0        2.351514   -0.294072   -0.106927
     17          6           0        3.807658    0.064342   -0.117155
     18          6           0        4.251363    1.304799    0.354383
     19          6           0        4.750658   -0.830564   -0.630846
     20          6           0        5.596259    1.647532    0.292146
     21          1           0        3.535495    2.009914    0.763389
     22          6           0        6.098605   -0.490054   -0.687044
     23          1           0        4.421489   -1.802937   -0.980565
     24          6           0        6.526451    0.750869   -0.228164
     25          1           0        5.919304    2.619143    0.650812
     26          1           0        6.815648   -1.200864   -1.084139
     27          1           0        7.577243    1.016836   -0.269004
     28          6           0        0.021384    1.836695    0.157879
     29          6           0        0.129436    0.923391    1.206220
     30          6           0       -0.929832    0.782929    2.099848
     31          6           0       -2.083176    1.543071    1.940738
     32          6           0       -2.215368    2.443874    0.885262
     33          6           0       -1.142330    2.575686    0.000053
     34          1           0        0.838413    1.958694   -0.544994
     35          1           0       -0.868757    0.064237    2.910275
     36          1           0       -2.901715    1.415335    2.642664
     37          1           0       -1.217877    3.271681   -0.830419
     38         16           0        1.603161   -0.026369    1.516090
     39          6           0       -3.473401    3.244342    0.683378
     40          1           0       -4.215354    3.018475    1.452331
     41          1           0       -3.264901    4.318013    0.713878
     42          1           0       -3.919536    3.026837   -0.291840
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390738   0.000000
     3  C    2.407406   1.389176   0.000000
     4  C    2.811531   2.428407   1.395458   0.000000
     5  C    2.395414   2.757053   2.380080   1.392593   0.000000
     6  C    1.390247   2.406379   2.776926   2.437529   1.388731
     7  H    1.084509   2.154925   3.393802   3.895983   3.378802
     8  H    2.149924   1.084695   2.147177   3.406461   3.841718
     9  H    3.395179   2.155543   1.084140   2.129537   3.357275
    10  H    2.149674   3.389786   3.859716   3.415068   2.153147
    11  I    4.358179   4.903200   4.396520   3.102812   2.148110
    12  C    4.342441   3.823914   2.534163   1.532902   2.571253
    13  O    5.002129   4.755133   3.595373   2.354637   2.842037
    14  O    5.030576   4.209528   2.823494   2.373757   3.636511
    15  C    5.210067   6.108959   5.950733   4.845646   3.639816
    16  C    5.110780   6.090207   6.133398   5.231423   4.025661
    17  C    6.419368   7.476542   7.603888   6.730468   5.511626
    18  C    7.280128   8.247753   8.357789   7.542423   6.444571
    19  C    7.071958   8.241069   8.436962   7.541065   6.228897
    20  C    8.558038   9.576288   9.731078   8.916408   7.789384
    21  H    7.109323   7.944123   7.994951   7.234772   6.276368
    22  C    8.381799   9.571081   9.800688   8.917584   7.614053
    23  H    6.712788   7.921348   8.133468   7.225512   5.867871
    24  C    9.054242  10.179624  10.389033   9.536722   8.307039
    25  H    9.297282  10.251979  10.390610   9.614233   8.563332
    26  H    9.000888  10.238633  10.503726   9.614636   8.275281
    27  H   10.097130  11.237647  11.468126  10.621410   9.389316
    28  C    5.350667   5.651028   5.211825   4.367833   3.939248
    29  C    4.239521   4.679612   4.543931   3.941667   3.360405
    30  C    3.723620   3.849032   3.771541   3.567817   3.376785
    31  C    4.512288   4.214347   3.786484   3.669261   3.961417
    32  C    5.568676   5.266247   4.556430   4.115594   4.461973
    33  C    5.908245   5.886150   5.201949   4.430502   4.431850
    34  H    6.010206   6.458851   6.032389   5.047188   4.435019
    35  H    3.108605   3.322656   3.627391   3.741965   3.492942
    36  H    4.603429   4.037511   3.665782   3.924106   4.457923
    37  H    6.877742   6.826057   6.022454   5.146821   5.196200
    38  S    4.214025   5.116861   5.361187   4.803008   3.782427
    39  C    6.665365   6.107554   5.217227   4.902045   5.555158
    40  H    6.604652   5.870176   5.030309   5.007487   5.821815
    41  H    7.608130   7.117392   6.283698   5.939093   6.492752
    42  H    6.907648   6.303430   5.229016   4.760301   5.518543
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144537   0.000000
     8  H    3.390366   2.485433   0.000000
     9  H    3.860982   4.297910   2.485233   0.000000
    10  H    1.082806   2.471339   4.287814   4.943742   0.000000
    11  I    3.036503   5.177001   5.987622   5.231303   3.069275
    12  C    3.854853   5.426504   4.680347   2.689497   4.721930
    13  O    4.211342   6.061011   5.697996   3.888729   4.872573
    14  O    4.805114   6.093957   4.858200   2.485703   5.756098
    15  C    3.874966   5.723801   7.139141   6.889866   3.348428
    16  C    3.948471   5.465192   7.034350   7.095381   3.341751
    17  C    5.322765   6.622825   8.373852   8.570445   4.582748
    18  C    6.295262   7.467498   9.089234   9.261397   5.658656
    19  C    5.942877   7.181218   9.141984   9.449847   5.049244
    20  C    7.587729   8.665367  10.396439  10.644332   6.875648
    21  H    6.211012   7.357641   8.751414   8.828347   5.733612
    22  C    7.298934   8.419150  10.442676  10.810390   6.384043
    23  H    5.547302   6.817773   8.837797   9.169621   4.597082
    24  C    8.031121   9.096893  11.019978  11.357751   7.192506
    25  H    8.390279   9.402981  11.034599  11.258223   7.741340
    26  H    7.915899   8.988224  11.106797  11.534436   6.944963
    27  H    9.093761  10.099367  12.061718  12.437190   8.235849
    28  C    4.513304   6.049802   6.520045   5.824642   4.678473
    29  C    3.554982   4.816318   5.496018   5.284570   3.700919
    30  C    3.487239   4.313006   4.503884   4.383049   3.943288
    31  C    4.398094   5.228483   4.762194   4.068335   5.048254
    32  C    5.205365   6.384071   5.907572   4.734428   5.808666
    33  C    5.231462   6.715921   6.681735   5.571249   5.625985
    34  H    5.002080   6.671174   7.383378   6.702009   4.974520
    35  H    3.203222   3.505143   3.837121   4.301399   3.651819
    36  H    4.797959   5.268141   4.358362   3.726611   5.563774
    37  H    6.120006   7.722456   7.641133   6.314579   6.485983
    38  S    3.430818   4.469099   5.917626   6.288077   3.056281
    39  C    6.420237   7.525352   6.625694   5.085884   7.130831
    40  H    6.586277   7.424394   6.224270   4.731327   7.389677
    41  H    7.323762   8.423969   7.618989   6.169377   7.957815
    42  H    6.563834   7.854803   6.888116   5.028210   7.306032
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.379265   0.000000
    13  O    2.803493   1.256525   0.000000
    14  O    4.573385   1.242588   2.246128   0.000000
    15  C    2.131771   5.354813   4.872829   6.478184   0.000000
    16  C    3.114381   5.950139   5.707840   6.978691   1.340870
    17  C    4.468093   7.422023   7.116116   8.440395   2.405105
    18  C    5.490153   8.174862   7.944281   9.080468   3.546419
    19  C    5.052297   8.251602   7.829044   9.354296   2.962158
    20  C    6.744048   9.535332   9.251524  10.450033   4.706267
    21  H    5.495939   7.823289   7.701665   8.620865   3.814868
    22  C    6.396459   9.604484   9.156732  10.692047   4.287172
    23  H    4.684786   7.961410   7.485972   9.123694   2.785339
    24  C    7.139000  10.186787   9.802578  11.193230   5.011903
    25  H    7.575959  10.193683   9.957682  11.033153   5.614128
    26  H    7.018711  10.309174   9.801768  11.439662   4.980601
    27  H    8.196093  11.261111  10.857614  12.263839   6.067819
    28  C    3.575548   4.621432   4.698330   5.217159   3.478436
    29  C    3.600486   4.646909   4.939919   5.296780   3.451301
    30  C    4.331285   4.404651   5.038944   4.815597   4.633276
    31  C    4.929487   4.123141   4.904222   4.190616   5.576029
    32  C    4.915290   4.081696   4.650655   4.072274   5.606735
    33  C    4.267617   4.334604   4.536315   4.628140   4.655585
    34  H    3.533802   5.218286   5.046303   5.928481   2.983365
    35  H    4.799089   4.855510   5.586335   5.271892   5.055556
    36  H    5.738989   4.411538   5.384565   4.239145   6.530161
    37  H    4.700299   4.765315   4.777522   4.991293   5.082449
    38  S    3.835935   5.774890   5.919808   6.622495   2.887657
    39  C    6.034343   4.506089   5.134498   4.092810   6.942230
    40  H    6.638450   4.719810   5.555598   4.111315   7.648284
    41  H    6.782576   5.526139   6.048361   5.132518   7.474242
    42  H    5.833945   4.035030   4.542219   3.533399   6.971854
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499640   0.000000
    18  C    2.525593   1.399270   0.000000
    19  C    2.513604   1.397849   2.404110   0.000000
    20  C    3.802296   2.423450   1.389275   2.776312   0.000000
    21  H    2.732693   2.152831   1.084869   3.389517   2.144794
    22  C    3.796793   2.424987   2.778196   1.391426   2.404254
    23  H    2.706421   2.146857   3.386599   1.084512   3.860779
    24  C    4.305426   2.806327   2.412929   2.411746   1.392833
    25  H    4.667989   3.402327   2.144155   3.861199   1.084909
    26  H    4.658938   3.403498   3.863062   2.146340   3.390343
    27  H    5.390083   3.891025   3.396030   3.396086   2.153362
    28  C    3.168564   4.189601   4.267815   5.486565   5.579699
    29  C    2.853805   4.002325   4.226272   5.273221   5.589817
    30  C    4.098417   5.279705   5.492155   6.505998   6.826799
    31  C    5.218669   6.412761   6.534499   7.677792   7.855094
    32  C    5.416383   6.553157   6.587711   7.845129   7.874482
    33  C    4.522599   5.551844   5.552713   6.835780   6.808478
    34  H    2.748878   3.547961   3.589523   4.805516   4.840942
    35  H    4.427419   5.570835   5.855528   6.702092   7.152472
    36  H    6.170798   7.379531   7.510990   8.620832   8.820114
    37  H    5.096920   6.004313   5.931691   7.245113   7.094396
    38  S    1.807175   2.745091   3.183479   3.893944   4.499424
    39  C    6.861093   7.985429   7.971326   9.271849   9.217461
    40  H    7.518512   8.692463   8.707897   9.977179   9.974631
    41  H    7.313630   8.294904   8.105734   9.621087   9.264420
    42  H    7.098500   8.277465   8.375357   9.495616   9.632957
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863047   0.000000
    23  H    4.285347   2.150008   0.000000
    24  C    3.393257   1.390507   3.393950   0.000000
    25  H    2.463003   3.389560   4.945669   2.152133   0.000000
    26  H    4.947914   1.084936   2.470873   2.150718   4.290215
    27  H    4.288096   2.152172   4.291413   1.084699   2.482380
    28  C    3.570101   6.562033   5.822706   6.606356   5.969981
    29  C    3.602480   6.419755   5.535035   6.558126   6.058599
    30  C    4.819830   7.667214   6.694198   7.811326   7.237545
    31  C    5.759649   8.830650   7.876576   8.913888   8.176891
    32  C    5.768501   8.955570   8.097196   8.973594   8.139938
    33  C    4.773345   7.893162   7.147730   7.886206   7.091689
    34  H    2.998122   5.803978   5.213254   5.823486   5.261330
    35  H    5.271832   7.860794   6.827275   8.062901   7.596743
    36  H    6.732226   9.783825   8.781480   9.877929   9.122884
    37  H    5.169799   8.228130   7.587934   8.166506   7.318416
    38  S    2.906358   5.027705   4.163226   5.280654   5.135809
    39  C    7.117220  10.365668   9.516986  10.346272   9.413545
    40  H    7.846495  11.102453  10.186268  11.106416  10.174144
    41  H    7.181585  10.618632   9.970846  10.463390   9.340223
    42  H    7.597705  10.624870   9.663010  10.691245   9.892299
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482472   0.000000
    28  C    7.545290   7.612188   0.000000
    29  C    7.379947   7.593079   1.394567   0.000000
    30  C    8.606141   8.833827   2.405510   1.392965   0.000000
    31  C    9.791227   9.923890   2.773802   2.412297   1.390444
    32  C    9.935890   9.963133   2.429159   2.813004   2.426224
    33  C    8.875089   8.861905   1.387533   2.408798   2.769164
    34  H    6.782390   6.809926   1.084643   2.154355   3.391799
    35  H    8.752480   9.074700   3.392587   2.153681   1.084915
    36  H   10.731295  10.883253   3.859561   3.390171   2.140774
    37  H    9.198128   9.096904   2.138150   3.387863   3.855298
    38  S    5.942276   6.321748   2.796026   1.780429   2.722460
    39  C   11.346739  11.313070   3.804095   4.317477   3.812438
    40  H   12.079714  12.084490   4.584993   4.829819   4.026363
    41  H   11.632211  11.376112   4.155207   4.825701   4.457610
    42  H   11.564833  11.671185   4.141199   4.802379   4.437750
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393898   0.000000
    33  C    2.391181   1.397276   0.000000
    34  H    3.858405   3.406848   2.145018   0.000000
    35  H    2.145172   3.402457   3.853778   4.294447   0.000000
    36  H    1.085828   2.148820   3.380124   4.944185   2.455606
    37  H    3.378780   2.150306   1.086186   2.456366   4.939876
    38  S    4.028964   4.591428   4.075141   2.961988   2.839426
    39  C    2.531403   1.504710   2.519509   4.664068   4.675073
    40  H    2.638473   2.156775   3.427630   5.536516   4.696044
    41  H    3.256066   2.154830   2.837351   4.897789   5.353529
    42  H    3.249336   2.151651   2.828712   4.882940   5.323325
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.282947   0.000000
    38  S    4.862262   4.933710   0.000000
    39  C    2.740600   2.716564   6.096100   0.000000
    40  H    2.390104   3.776233   6.567363   1.092154   0.000000
    41  H    3.503949   2.769472   6.573829   1.094153   1.771291
    42  H    3.499173   2.765678   6.564362   1.094256   1.769099
                   41         42
    41  H    0.000000
    42  H    1.762712   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.835023   -1.217987    3.034144
      2          6           0       -3.154132   -0.807008    2.875405
      3          6           0       -3.683798   -0.649288    1.600890
      4          6           0       -2.916740   -0.888701    0.460010
      5          6           0       -1.588893   -1.261992    0.651815
      6          6           0       -1.042628   -1.447302    1.915076
      7          1           0       -1.416605   -1.357877    4.024859
      8          1           0       -3.773658   -0.620375    3.745991
      9          1           0       -4.713553   -0.339742    1.462523
     10          1           0       -0.012966   -1.761565    2.031281
     11         53           0       -0.275392   -1.566062   -1.020499
     12          6           0       -3.562262   -0.786895   -0.926614
     13          8           0       -2.951726   -1.399092   -1.838379
     14          8           0       -4.622097   -0.144107   -1.013781
     15          6           0        1.779852   -1.089108   -0.715640
     16          6           0        2.258243   -0.186531    0.152939
     17          6           0        3.741328    0.031471    0.109856
     18          6           0        4.281388    1.318302    0.008085
     19          6           0        4.615607   -1.058811    0.139903
     20          6           0        5.654863    1.505908   -0.083872
     21          1           0        3.619298    2.177529   -0.009428
     22          6           0        5.991604   -0.870618    0.054581
     23          1           0        4.209833   -2.059658    0.239000
     24          6           0        6.516558    0.411879   -0.060034
     25          1           0        6.054043    2.510567   -0.175215
     26          1           0        6.653728   -1.729531    0.085344
     27          1           0        7.589125    0.560406   -0.124146
     28          6           0        0.138494    1.977107   -0.777188
     29          6           0        0.105645    1.638873    0.575342
     30          6           0       -1.004183    1.991901    1.339544
     31          6           0       -2.068304    2.668974    0.754263
     32          6           0       -2.060332    2.994437   -0.601082
     33          6           0       -0.938073    2.636682   -1.352697
     34          1           0        0.996518    1.710710   -1.384870
     35          1           0       -1.053140    1.720669    2.388866
     36          1           0       -2.928346    2.929947    1.363560
     37          1           0       -0.904761    2.879567   -2.410855
     38         16           0        1.462333    0.841517    1.408138
     39          6           0       -3.222490    3.694588   -1.251721
     40          1           0       -4.019274    3.894126   -0.531916
     41          1           0       -2.911312    4.647328   -1.690612
     42          1           0       -3.640236    3.085221   -2.058912
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2636109           0.1131414           0.1018323
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3365.6079785105 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3365.5709020657 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3365.5655086002 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.13D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.71D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999977   -0.006710   -0.000678    0.000793 Ang=  -0.78 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38556675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.33D-15 for   1511.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.36D-15 for   3580    854.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.99D-15 for   1511.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.38D-15 for   2890   2566.
 Error on total polarization charges =  0.06440
 SCF Done:  E(RwB97XD) =  -8316.25177585     A.U. after   15 cycles
            NFock= 15  Conv=0.39D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.38
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000036864    0.000082225   -0.000021425
      2        6          -0.000005734   -0.000120109   -0.000028824
      3        6           0.000104529    0.000216528    0.000023751
      4        6          -0.000109811   -0.000094667    0.000083951
      5        6          -0.000034572    0.000292605    0.000016989
      6        6          -0.000319163   -0.000279002   -0.000094869
      7        1          -0.000011186   -0.000033578   -0.000024204
      8        1           0.000007034    0.000042518    0.000008626
      9        1           0.000029490    0.000000058   -0.000047819
     10        1           0.000039273    0.000076240    0.000122685
     11       53           0.000224489   -0.000504567   -0.000113445
     12        6          -0.000267332    0.000019517    0.000275717
     13        8          -0.000390348    0.000128758   -0.000153517
     14        8           0.000272758   -0.000471080   -0.000239970
     15        6           0.000000967    0.000102305   -0.000119517
     16        6           0.000223994    0.000271458    0.000321403
     17        6           0.000146812   -0.000158453   -0.000108916
     18        6           0.000003790    0.000031447    0.000011818
     19        6          -0.000070623   -0.000061157    0.000047116
     20        6          -0.000014751   -0.000011431   -0.000009363
     21        1           0.000000811   -0.000014109    0.000036024
     22        6           0.000033893   -0.000008793    0.000024667
     23        1          -0.000028142    0.000017723   -0.000025851
     24        6          -0.000049714    0.000024578    0.000012952
     25        1           0.000010076    0.000011100    0.000010736
     26        1          -0.000002283    0.000016638   -0.000020417
     27        1           0.000002084    0.000005439   -0.000008447
     28        6           0.000178700    0.000208181    0.000128104
     29        6           0.000107351    0.000437273    0.000073519
     30        6           0.000058770   -0.000183943   -0.000032592
     31        6          -0.000140611    0.000272030    0.000121534
     32        6          -0.000135996   -0.000113946   -0.000245833
     33        6           0.000054552   -0.000021980   -0.000125535
     34        1          -0.000052067    0.000034129   -0.000002584
     35        1           0.000023861    0.000010040    0.000038913
     36        1           0.000015350   -0.000123628   -0.000117982
     37        1           0.000008658   -0.000111554   -0.000037182
     38       16          -0.000011682   -0.000221206   -0.000070972
     39        6          -0.000057028   -0.000219330    0.000088294
     40        1           0.000075295    0.000068497    0.000038295
     41        1          -0.000011436    0.000152516    0.000068626
     42        1           0.000053075    0.000230730    0.000095545
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000504567 RMS     0.000143252

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003212224 RMS     0.000408708
 Search for a local minimum.
 Step number  52 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   20
                                                     21   22   23   25   26
                                                     27   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41   42
                                                     43   44   45   46   47
                                                     48   49   50   51   52
 DE=  9.63D-06 DEPred=-3.48D-05 R=-2.76D-01
 Trust test=-2.76D-01 RLast= 1.71D-01 DXMaxT set to 5.00D-02
 ITU= -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1
 ITU= -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0
 ITU=  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00006   0.00043   0.00614   0.00822   0.01173
     Eigenvalues ---    0.01435   0.01606   0.01732   0.01749   0.01762
     Eigenvalues ---    0.01811   0.01813   0.01861   0.02013   0.02098
     Eigenvalues ---    0.02126   0.02251   0.02359   0.02382   0.02415
     Eigenvalues ---    0.02470   0.02544   0.02592   0.02657   0.02743
     Eigenvalues ---    0.02812   0.02852   0.02862   0.02918   0.02923
     Eigenvalues ---    0.02958   0.03173   0.03957   0.05215   0.05659
     Eigenvalues ---    0.06522   0.07812   0.10538   0.10694   0.10995
     Eigenvalues ---    0.11166   0.11224   0.11376   0.11576   0.11769
     Eigenvalues ---    0.12058   0.12107   0.12221   0.12240   0.12370
     Eigenvalues ---    0.12473   0.12582   0.12829   0.13197   0.13960
     Eigenvalues ---    0.14498   0.15040   0.16415   0.17166   0.17936
     Eigenvalues ---    0.18689   0.18736   0.19163   0.19285   0.19345
     Eigenvalues ---    0.19444   0.19529   0.19651   0.20229   0.20376
     Eigenvalues ---    0.21991   0.22206   0.24495   0.25089   0.25886
     Eigenvalues ---    0.27884   0.28562   0.29270   0.30867   0.32316
     Eigenvalues ---    0.32713   0.33708   0.34141   0.34635   0.35383
     Eigenvalues ---    0.35938   0.36024   0.36084   0.36108   0.36171
     Eigenvalues ---    0.36224   0.36241   0.36270   0.36312   0.36414
     Eigenvalues ---    0.36477   0.36599   0.37034   0.39372   0.39870
     Eigenvalues ---    0.42202   0.42267   0.42544   0.42860   0.43117
     Eigenvalues ---    0.47138   0.47469   0.47734   0.47811   0.48021
     Eigenvalues ---    0.48451   0.51607   0.51672   0.51726   0.54984
     Eigenvalues ---    0.55743   0.65971   0.79311   0.95396   3.77862
 Eigenvalue     1 is   6.23D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.41973  -0.41756  -0.40909  -0.40169  -0.39952
                          D93       D76       D77       D89       D83
   1                   -0.39105   0.03855   0.03758  -0.02538   0.02375
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    52   51   50   49   48   47   46   45   44   43
 RFO step:  Lambda=-1.66846894D-04.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 RFO-DIIS uses    8 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.44317    0.50979    0.04704    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.18493933 RMS(Int)=  0.01011088
 Iteration  2 RMS(Cart)=  0.02874475 RMS(Int)=  0.00023529
 Iteration  3 RMS(Cart)=  0.00045152 RMS(Int)=  0.00004175
 Iteration  4 RMS(Cart)=  0.00000022 RMS(Int)=  0.00004175
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62811  -0.00020  -0.00005  -0.00067  -0.00073   2.62739
    R2        2.62719  -0.00014  -0.00045   0.00103   0.00057   2.62776
    R3        2.04943  -0.00001  -0.00002   0.00012   0.00010   2.04953
    R4        2.62516  -0.00010  -0.00015   0.00035   0.00019   2.62535
    R5        2.04978  -0.00001  -0.00002   0.00012   0.00010   2.04987
    R6        2.63703  -0.00008   0.00002  -0.00000   0.00002   2.63706
    R7        2.04873  -0.00003  -0.00011   0.00014   0.00003   2.04876
    R8        2.63162   0.00048  -0.00023   0.00140   0.00118   2.63280
    R9        2.89676   0.00015   0.00003   0.00197   0.00200   2.89877
   R10        2.62432   0.00007   0.00087  -0.00151  -0.00064   2.62368
   R11        4.05934   0.00031   0.00264  -0.00132   0.00132   4.06066
   R12        2.04621   0.00001  -0.00016  -0.00045  -0.00061   2.04560
   R13        4.02846   0.00059   0.00161   0.02183   0.02345   4.05191
   R14        2.37449  -0.00005  -0.00044   0.00032  -0.00012   2.37437
   R15        2.34815  -0.00048  -0.00063   0.00102   0.00040   2.34855
   R16        2.53388   0.00063  -0.00028   0.00104   0.00077   2.53464
   R17        2.83391  -0.00000   0.00014  -0.00122  -0.00108   2.83283
   R18        3.41507   0.00006  -0.00119   0.00119  -0.00001   3.41506
   R19        2.64424   0.00002  -0.00005   0.00010   0.00005   2.64429
   R20        2.64155  -0.00006  -0.00006  -0.00135  -0.00141   2.64015
   R21        2.62535  -0.00005  -0.00003  -0.00064  -0.00067   2.62468
   R22        2.05010   0.00000  -0.00002   0.00033   0.00031   2.05041
   R23        2.62941   0.00004  -0.00005   0.00076   0.00072   2.63013
   R24        2.04943  -0.00000  -0.00003   0.00012   0.00008   2.04951
   R25        2.63207  -0.00003  -0.00011   0.00032   0.00021   2.63229
   R26        2.05018   0.00002  -0.00002  -0.00001  -0.00004   2.05015
   R27        2.62768   0.00003   0.00001  -0.00019  -0.00018   2.62750
   R28        2.05023  -0.00001  -0.00003  -0.00010  -0.00013   2.05010
   R29        2.04978   0.00000  -0.00000  -0.00003  -0.00003   2.04975
   R30        2.63535   0.00010  -0.00045   0.00262   0.00217   2.63752
   R31        2.62206   0.00007   0.00079  -0.00423  -0.00344   2.61862
   R32        2.04968  -0.00004   0.00009   0.00109   0.00118   2.05086
   R33        2.63232  -0.00002   0.00038  -0.00400  -0.00362   2.62871
   R34        3.36452   0.00016   0.00093   0.00014   0.00107   3.36559
   R35        2.62756   0.00012  -0.00037   0.00146   0.00109   2.62865
   R36        2.05019   0.00003   0.00009   0.00062   0.00072   2.05091
   R37        2.63409   0.00001   0.00067  -0.00219  -0.00152   2.63256
   R38        2.05192  -0.00007  -0.00017  -0.00041  -0.00057   2.05134
   R39        2.64047   0.00016   0.00012   0.00205   0.00217   2.64264
   R40        2.84349   0.00003   0.00028  -0.00071  -0.00043   2.84306
   R41        2.05259  -0.00005  -0.00015  -0.00025  -0.00040   2.05220
   R42        2.06387  -0.00003   0.00007  -0.00157  -0.00150   2.06237
   R43        2.06765   0.00015   0.00004   0.00302   0.00307   2.07072
   R44        2.06784  -0.00016  -0.00028  -0.00171  -0.00199   2.06586
    A1        2.09149  -0.00000  -0.00021   0.00041   0.00019   2.09168
    A2        2.10404   0.00001   0.00053  -0.00033   0.00021   2.10425
    A3        2.08765  -0.00001  -0.00032  -0.00009  -0.00040   2.08725
    A4        2.09429  -0.00006  -0.00049  -0.00071  -0.00120   2.09309
    A5        2.09552   0.00004   0.00049   0.00015   0.00064   2.09615
    A6        2.09331   0.00002   0.00000   0.00058   0.00058   2.09389
    A7        2.11885   0.00022   0.00061   0.00138   0.00200   2.12085
    A8        2.10792  -0.00006   0.00030   0.00051   0.00080   2.10871
    A9        2.05641  -0.00015  -0.00092  -0.00185  -0.00278   2.05362
   A10        2.04599  -0.00009   0.00021  -0.00174  -0.00155   2.04444
   A11        2.09056  -0.00083  -0.00136  -0.00040  -0.00182   2.08875
   A12        2.14590   0.00091   0.00122   0.00269   0.00386   2.14976
   A13        2.13664  -0.00033  -0.00124   0.00134   0.00009   2.13673
   A14        2.11036   0.00085   0.00223   0.00051   0.00269   2.11304
   A15        2.03617  -0.00052  -0.00098  -0.00197  -0.00299   2.03318
   A16        2.07831   0.00026   0.00101  -0.00050   0.00052   2.07883
   A17        2.09842  -0.00020  -0.00171  -0.00134  -0.00306   2.09536
   A18        2.10645  -0.00006   0.00070   0.00183   0.00252   2.10897
   A19        2.03366   0.00141   0.00223  -0.02569  -0.02346   2.01021
   A20        2.00359   0.00062   0.00181  -0.00011   0.00169   2.00528
   A21        2.04540  -0.00023  -0.00129   0.00065  -0.00064   2.04476
   A22        2.23390  -0.00040  -0.00053  -0.00041  -0.00094   2.23296
   A23        2.19840   0.00321   0.00150  -0.01969  -0.01819   2.18021
   A24        2.01760  -0.00088  -0.00092  -0.00275  -0.00376   2.01384
   A25        2.31273   0.00147   0.00024  -0.00337  -0.00323   2.30950
   A26        1.95283  -0.00060   0.00065   0.00633   0.00689   1.95972
   A27        2.11469  -0.00007   0.00007  -0.00694  -0.00689   2.10780
   A28        2.09964   0.00000  -0.00025   0.00499   0.00472   2.10436
   A29        2.06856   0.00007   0.00020   0.00168   0.00187   2.07043
   A30        2.10664  -0.00001  -0.00010  -0.00040  -0.00050   2.10615
   A31        2.08747   0.00000   0.00029  -0.00052  -0.00024   2.08723
   A32        2.08902   0.00001  -0.00019   0.00088   0.00068   2.08970
   A33        2.10796  -0.00006  -0.00016  -0.00140  -0.00156   2.10640
   A34        2.08031   0.00001  -0.00009   0.00092   0.00082   2.08113
   A35        2.09489   0.00006   0.00027   0.00050   0.00076   2.09565
   A36        2.09951  -0.00003  -0.00004  -0.00066  -0.00070   2.09881
   A37        2.08791   0.00002  -0.00000   0.00045   0.00045   2.08836
   A38        2.09576   0.00001   0.00005   0.00021   0.00025   2.09601
   A39        2.09803  -0.00000   0.00000   0.00017   0.00017   2.09820
   A40        2.08829   0.00001  -0.00001   0.00029   0.00028   2.08857
   A41        2.09684  -0.00001   0.00001  -0.00044  -0.00043   2.09640
   A42        2.08553   0.00003   0.00009   0.00059   0.00068   2.08622
   A43        2.09807  -0.00002  -0.00004  -0.00042  -0.00046   2.09761
   A44        2.09956  -0.00001  -0.00005  -0.00016  -0.00021   2.09935
   A45        2.09357   0.00001  -0.00012   0.00048   0.00036   2.09393
   A46        2.09721   0.00005   0.00038  -0.00369  -0.00339   2.09382
   A47        2.09226  -0.00006  -0.00025   0.00289   0.00255   2.09481
   A48        2.08217   0.00000  -0.00007   0.00366   0.00358   2.08575
   A49        2.14638   0.00011   0.00252  -0.02468  -0.02227   2.12410
   A50        2.05330  -0.00012  -0.00255   0.02217   0.01953   2.07283
   A51        2.09698  -0.00000   0.00020  -0.00343  -0.00322   2.09376
   A52        2.09811  -0.00001  -0.00063   0.00161   0.00090   2.09900
   A53        2.08785   0.00002   0.00041   0.00143   0.00175   2.08961
   A54        2.11602   0.00005   0.00027  -0.00066  -0.00037   2.11565
   A55        2.07946  -0.00006  -0.00040   0.00021  -0.00023   2.07922
   A56        2.08751   0.00001   0.00012   0.00023   0.00029   2.08780
   A57        2.05765  -0.00005  -0.00065   0.00436   0.00369   2.06133
   A58        2.12312  -0.00025  -0.00187   0.00057  -0.00140   2.12173
   A59        2.10235   0.00030   0.00254  -0.00472  -0.00228   2.10007
   A60        2.11972  -0.00001   0.00040  -0.00455  -0.00411   2.11561
   A61        2.07896  -0.00004  -0.00073   0.00394   0.00318   2.08213
   A62        2.08451   0.00005   0.00032   0.00062   0.00090   2.08541
   A63        1.83950   0.00132   0.00137  -0.02867  -0.02731   1.81219
   A64        1.94282  -0.00007  -0.00188   0.00556   0.00367   1.94649
   A65        1.93795  -0.00003   0.00216  -0.00512  -0.00296   1.93499
   A66        1.93339   0.00023  -0.00039   0.00027  -0.00012   1.93327
   A67        1.88890  -0.00007  -0.00118  -0.00433  -0.00551   1.88339
   A68        1.88535   0.00003  -0.00167   0.00744   0.00577   1.89112
   A69        1.87296  -0.00011   0.00299  -0.00393  -0.00093   1.87202
    D1        0.01970   0.00004   0.00068   0.00075   0.00143   0.02113
    D2       -3.13418   0.00000   0.00101   0.00170   0.00271  -3.13148
    D3       -3.12606   0.00005   0.00108  -0.00139  -0.00031  -3.12637
    D4        0.00325   0.00001   0.00141  -0.00045   0.00097   0.00421
    D5       -0.00173   0.00006  -0.00025   0.00092   0.00067  -0.00106
    D6        3.13503  -0.00005  -0.00037  -0.00207  -0.00242   3.13261
    D7       -3.13920   0.00004  -0.00065   0.00305   0.00240  -3.13681
    D8       -0.00244  -0.00006  -0.00076   0.00006  -0.00070  -0.00314
    D9       -0.00561  -0.00001   0.00079  -0.00508  -0.00430  -0.00991
   D10        3.13012  -0.00011  -0.00078   0.00235   0.00157   3.13169
   D11       -3.13494   0.00002   0.00046  -0.00602  -0.00557  -3.14051
   D12        0.00080  -0.00007  -0.00111   0.00141   0.00030   0.00109
   D13       -0.02561  -0.00010  -0.00261   0.00745   0.00485  -0.02077
   D14        3.07613  -0.00025  -0.00050   0.02245   0.02194   3.09807
   D15        3.12167  -0.00001  -0.00109   0.00022  -0.00085   3.12082
   D16       -0.05977  -0.00015   0.00103   0.01523   0.01624  -0.04353
   D17        0.04451   0.00019   0.00304  -0.00575  -0.00271   0.04180
   D18       -3.08909  -0.00005   0.00014   0.01348   0.01365  -3.07544
   D19       -3.05587   0.00038   0.00090  -0.02119  -0.02031  -3.07617
   D20        0.09372   0.00014  -0.00199  -0.00196  -0.00394   0.08977
   D21       -2.77519   0.00019   0.00104  -0.08324  -0.08221  -2.85741
   D22        0.34232  -0.00026   0.00056  -0.07795  -0.07740   0.26492
   D23        0.32417   0.00001   0.00326  -0.06745  -0.06418   0.25999
   D24       -2.84150  -0.00043   0.00278  -0.06216  -0.05937  -2.90087
   D25       -0.03141  -0.00017  -0.00167   0.00165  -0.00002  -0.03144
   D26        3.11503  -0.00006  -0.00154   0.00466   0.00311   3.11815
   D27        3.10251   0.00006   0.00112  -0.01680  -0.01566   3.08685
   D28       -0.03423   0.00017   0.00124  -0.01379  -0.01252  -0.04675
   D29        2.57962   0.00091  -0.00783   0.08619   0.07835   2.65797
   D30       -0.55442   0.00069  -0.01057   0.10434   0.09377  -0.46065
   D31       -0.47641  -0.00018   0.00930  -0.12246  -0.11316  -0.58957
   D32       -3.07086  -0.00143  -0.00691   0.03024   0.02328  -3.04758
   D33        0.07990  -0.00108  -0.00443  -0.00051  -0.00489   0.07502
   D34        2.25212   0.00020   0.00550  -0.05369  -0.04821   2.20391
   D35       -0.86348   0.00021   0.00450  -0.04135  -0.03688  -0.90036
   D36       -0.89675  -0.00007   0.00353  -0.02930  -0.02575  -0.92250
   D37        2.27083  -0.00006   0.00253  -0.01696  -0.01442   2.25641
   D38       -0.88007  -0.00186   0.00074   0.00624   0.00699  -0.87308
   D39        2.27043  -0.00152   0.00316  -0.02361  -0.02047   2.24996
   D40       -3.09727   0.00002  -0.00056   0.01364   0.01304  -3.08422
   D41        0.03326   0.00003  -0.00054   0.00877   0.00821   0.04146
   D42        0.01879   0.00001   0.00041   0.00156   0.00197   0.02076
   D43       -3.13387   0.00002   0.00043  -0.00331  -0.00286  -3.13674
   D44        3.10316  -0.00003   0.00018  -0.01102  -0.01088   3.09228
   D45       -0.04695   0.00001   0.00140  -0.00826  -0.00689  -0.05384
   D46       -0.01312  -0.00002  -0.00079   0.00112   0.00034  -0.01278
   D47        3.11995   0.00002   0.00043   0.00389   0.00433   3.12428
   D48       -0.01325   0.00001   0.00002  -0.00212  -0.00210  -0.01536
   D49        3.12761   0.00000   0.00003  -0.00388  -0.00385   3.12376
   D50        3.13942  -0.00000  -0.00000   0.00276   0.00274  -3.14102
   D51       -0.00290  -0.00001   0.00000   0.00100   0.00100  -0.00190
   D52        0.00187   0.00001   0.00073  -0.00324  -0.00252  -0.00065
   D53        3.13558   0.00003   0.00067   0.00009   0.00077   3.13634
   D54       -3.13113  -0.00003  -0.00049  -0.00603  -0.00654  -3.13767
   D55        0.00257  -0.00001  -0.00055  -0.00270  -0.00325  -0.00068
   D56        0.00165  -0.00001  -0.00009   0.00002  -0.00006   0.00158
   D57       -3.13327  -0.00002  -0.00042  -0.00141  -0.00182  -3.13508
   D58       -3.13922  -0.00001  -0.00009   0.00179   0.00169  -3.13753
   D59        0.00906  -0.00001  -0.00042   0.00036  -0.00006   0.00899
   D60        0.00401   0.00000  -0.00029   0.00264   0.00236   0.00637
   D61        3.13891   0.00001   0.00004   0.00407   0.00411  -3.14016
   D62       -3.12966  -0.00002  -0.00023  -0.00071  -0.00094  -3.13060
   D63        0.00524  -0.00001   0.00010   0.00071   0.00081   0.00606
   D64       -0.02038   0.00007   0.00524  -0.00948  -0.00425  -0.02463
   D65       -3.10508   0.00035   0.00735  -0.03452  -0.02694  -3.13202
   D66        3.13963  -0.00004   0.00460   0.01069   0.01519  -3.12837
   D67        0.05493   0.00024   0.00670  -0.01436  -0.00749   0.04743
   D68        0.01749   0.00005   0.00011   0.00184   0.00198   0.01947
   D69       -3.12478  -0.00007  -0.00095   0.01319   0.01225  -3.11253
   D70        3.14072   0.00016   0.00076  -0.01834  -0.01753   3.12318
   D71       -0.00155   0.00004  -0.00030  -0.00699  -0.00727  -0.00882
   D72        0.00506  -0.00009  -0.00607   0.00976   0.00365   0.00870
   D73        3.12252   0.00005  -0.00673  -0.00904  -0.01583   3.10669
   D74        3.09278  -0.00034  -0.00789   0.03198   0.02432   3.11710
   D75       -0.07295  -0.00021  -0.00855   0.01318   0.00484  -0.06811
   D76       -0.54755  -0.00045  -0.00476  -0.14442  -0.14922  -0.69677
   D77        2.65005  -0.00018  -0.00276  -0.16854  -0.17127   2.47879
   D78        0.01375  -0.00002   0.00157  -0.00249  -0.00087   0.01289
   D79        3.13403   0.00006   0.00104  -0.01486  -0.01381   3.12022
   D80       -3.10385  -0.00015   0.00223   0.01619   0.01852  -3.08533
   D81        0.01643  -0.00007   0.00170   0.00382   0.00557   0.02200
   D82       -0.01665   0.00014   0.00371  -0.00507  -0.00138  -0.01804
   D83        3.11291   0.00028   0.00524   0.01604   0.02129   3.13419
   D84       -3.13684   0.00006   0.00425   0.00736   0.01163  -3.12521
   D85       -0.00728   0.00020   0.00578   0.02847   0.03430   0.02703
   D86        0.00102  -0.00016  -0.00456   0.00537   0.00079   0.00181
   D87       -3.13989  -0.00003  -0.00349  -0.00603  -0.00950   3.13380
   D88       -3.12869  -0.00030  -0.00604  -0.01552  -0.02159   3.13291
   D89        0.01359  -0.00017  -0.00498  -0.02691  -0.03188  -0.01830
   D90        0.00233  -0.00002  -0.03284  -0.08174  -0.11455  -0.11223
   D91        2.10804  -0.00017  -0.03415  -0.08696  -0.12108   1.98696
   D92       -2.09581  -0.00017  -0.02924  -0.09502  -0.12424  -2.22005
   D93        3.13158   0.00013  -0.03129  -0.06003  -0.09134   3.04024
   D94       -1.04589  -0.00002  -0.03260  -0.06525  -0.09787  -1.14376
   D95        1.03345  -0.00002  -0.02768  -0.07332  -0.10103   0.93242
         Item               Value     Threshold  Converged?
 Maximum Force            0.003212     0.000450     NO 
 RMS     Force            0.000409     0.000300     NO 
 Maximum Displacement     0.757881     0.001800     NO 
 RMS     Displacement     0.207561     0.001200     NO 
 Predicted change in Energy=-9.983656D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.268278   -3.078618    2.161737
      2          6           0       -2.626298   -2.848120    2.350768
      3          6           0       -3.352748   -2.158223    1.388270
      4          6           0       -2.749091   -1.673333    0.227315
      5          6           0       -1.379868   -1.888281    0.085622
      6          6           0       -0.636583   -2.595494    1.021044
      7          1           0       -0.694201   -3.628235    2.899730
      8          1           0       -3.121268   -3.214981    3.243569
      9          1           0       -4.414161   -1.978371    1.516526
     10          1           0        0.422319   -2.765786    0.874421
     11         53           0       -0.300061   -1.091267   -1.592521
     12          6           0       -3.602171   -0.967498   -0.834330
     13          8           0       -3.057264   -0.853737   -1.960754
     14          8           0       -4.739762   -0.599528   -0.495166
     15          6           0        1.775960   -0.691613   -1.234861
     16          6           0        2.287575   -0.275523   -0.066896
     17          6           0        3.748640    0.059202   -0.088158
     18          6           0        4.204347    1.304318    0.359116
     19          6           0        4.678741   -0.850651   -0.597061
     20          6           0        5.549977    1.638108    0.275610
     21          1           0        3.496110    2.021102    0.761498
     22          6           0        6.028539   -0.519652   -0.671946
     23          1           0        4.338680   -1.824714   -0.931462
     24          6           0        6.468491    0.726505   -0.239763
     25          1           0        5.882714    2.614399    0.611957
     26          1           0        6.737185   -1.240689   -1.065473
     27          1           0        7.519995    0.986083   -0.298867
     28          6           0        0.149845    2.024226    0.273862
     29          6           0        0.115227    0.994561    1.215463
     30          6           0       -1.051855    0.764641    1.936629
     31          6           0       -2.175792    1.551918    1.708807
     32          6           0       -2.165149    2.566674    0.754416
     33          6           0       -0.982182    2.789242    0.042626
     34          1           0        1.052490    2.202315   -0.301742
     35          1           0       -1.102871   -0.053036    2.648435
     36          1           0       -3.085481    1.347809    2.264835
     37          1           0       -0.951102    3.569778   -0.711790
     38         16           0        1.546764   -0.007569    1.559532
     39          6           0       -3.379124    3.416638    0.495018
     40          1           0       -4.246315    3.056613    1.051278
     41          1           0       -3.197778    4.456395    0.789540
     42          1           0       -3.629838    3.419950   -0.569043
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390353   0.000000
     3  C    2.406324   1.389277   0.000000
     4  C    2.812406   2.429868   1.395470   0.000000
     5  C    2.395748   2.757856   2.379499   1.393217   0.000000
     6  C    1.390550   2.406440   2.775538   2.437843   1.388393
     7  H    1.084562   2.154747   3.393128   3.896924   3.378873
     8  H    2.150007   1.084747   2.147663   3.407783   3.842556
     9  H    3.394617   2.156125   1.084156   2.127809   3.355970
    10  H    2.147828   3.388281   3.858018   3.416145   2.154088
    11  I    4.356772   4.903819   4.398000   3.106179   2.148808
    12  C    4.345147   3.825430   2.533770   1.533961   2.575419
    13  O    5.014529   4.769960   3.606238   2.356767   2.841055
    14  O    5.025558   4.197885   2.810813   2.374406   3.645146
    15  C    5.148015   6.073478   5.944359   4.855700   3.624215
    16  C    5.046607   6.050579   6.121708   5.235307   4.009287
    17  C    6.330673   7.418944   7.584625   6.732141   5.488578
    18  C    7.239420   8.238151   8.376040   7.565321   6.438240
    19  C    6.924004   8.126695   8.375924   7.518583   6.184615
    20  C    8.502563   9.554266   9.742107   8.935463   7.777805
    21  H    7.118090   7.982417   8.047761   7.275764   6.286115
    22  C    8.235387   9.458582   9.743610   8.898676   7.571759
    23  H    6.525193   7.767324   8.040551   7.183466   5.808640
    24  C    8.950070  10.109599  10.364790   9.536310   8.278871
    25  H    9.270865  10.259915  10.424698   9.645758   8.561322
    26  H    8.824982  10.096007  10.424465   9.583732   8.223803
    27  H    9.990501  11.165525  11.443323  10.620899   9.360414
    28  C    5.622648   5.979989   5.568029   4.698717   4.205135
    29  C    4.404578   4.855005   4.690070   4.037130   3.438404
    30  C    3.855925   3.962629   3.760046   3.427256   3.251432
    31  C    4.740316   4.469385   3.905524   3.595238   3.886282
    32  C    5.886787   5.664009   4.912923   4.312364   4.572808
    33  C    6.245340   6.309556   5.648695   4.803193   4.694595
    34  H    6.272396   6.787945   6.424684   5.454592   4.774871
    35  H    3.068939   3.197176   3.328931   3.346226   3.164310
    36  H    4.786034   4.221854   3.623819   3.659501   4.257976
    37  H    7.249754   7.305817   6.556535   5.621823   5.532640
    38  S    4.209330   5.109720   5.353491   4.796243   3.778182
    39  C    7.030076   6.577062   5.646031   5.135797   5.683906
    40  H    6.909623   6.259313   5.301560   5.029213   5.796635
    41  H    7.898248   7.491326   6.643468   6.171790   6.637410
    42  H    7.434078   6.987209   5.918097   5.229860   5.802436
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144606   0.000000
     8  H    3.390729   2.485892   0.000000
     9  H    3.859591   4.298069   2.486654   0.000000
    10  H    1.082484   2.468261   4.286216   4.942050   0.000000
    11  I    3.034249   5.174154   5.988083   5.232489   3.067841
    12  C    3.858432   5.429458   4.680994   2.684719   4.727599
    13  O    4.217171   6.075047   5.715290   3.898390   4.878693
    14  O    4.808207   6.088099   4.841307   2.460514   5.763291
    15  C    3.812379   5.640947   7.099758   6.895178   3.253245
    16  C    3.888005   5.378897   6.989648   7.093672   3.250641
    17  C    5.244800   6.501039   8.307607   8.564931   4.468952
    18  C    6.251503   7.401390   9.077928   9.294855   5.579876
    19  C    5.823694   6.986489   9.010030   9.403184   4.893887
    20  C    7.533431   8.579634  10.370715  10.672527   6.785700
    21  H    6.201570   7.351581   8.795848   8.895968   5.689924
    22  C    7.183257   8.222858  10.310918  10.768809   6.234265
    23  H    5.399965   6.577280   8.661095   9.090021   4.414149
    24  C    7.944016   8.951220  10.937659  11.350463   7.070622
    25  H    8.355332   9.352015  11.044399  11.310942   7.670149
    26  H    7.782127   8.754925  10.938682  11.470110   6.779870
    27  H    9.005533   9.949672  11.976405  12.430113   8.113577
    28  C    4.745373   6.289508   6.853366   6.196382   4.835196
    29  C    3.673079   4.986197   5.684044   5.426262   3.788248
    30  C    3.507315   4.511412   4.672040   4.359553   3.970566
    31  C    4.476964   5.517915   5.096346   4.184520   5.107734
    32  C    5.390323   6.718850   6.366913   5.127992   5.928281
    33  C    5.483806   7.030646   7.132491   6.056484   5.789892
    34  H    5.255636   6.877185   7.703025   7.118182   5.144172
    35  H    3.054492   3.607244   3.798159   3.994093   3.582226
    36  H    4.805597   5.557186   4.666718   3.659076   5.582076
    37  H    6.411881   8.057323   8.147849   6.909423   6.673958
    38  S    3.428459   4.463998   5.908807   6.278419   3.056389
    39  C    6.629024   7.913386   7.183271   5.587567   7.267549
    40  H    6.706519   7.792398   6.738305   5.059219   7.465102
    41  H    7.506161   8.722502   8.054695   6.588954   8.079122
    42  H    6.904602   8.386135   7.669222   5.840089   7.534381
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.390295   0.000000
    13  O    2.791806   1.256461   0.000000
    14  O    4.599667   1.242799   2.245745   0.000000
    15  C    2.144180   5.400077   4.890118   6.558221   0.000000
    16  C    3.112688   5.979707   5.699853   7.047827   1.341276
    17  C    4.469751   7.459578   7.117612   8.523647   2.402107
    18  C    5.462363   8.217492   7.922751   9.184308   3.524424
    19  C    5.083041   8.285134   7.855280   9.422401   2.976276
    20  C    6.720293   9.580342   9.235540  10.558401   4.685331
    21  H    5.444186   7.865366   7.656505   8.733642   3.781955
    22  C    6.420699   9.642484   9.182834  10.770048   4.293119
    23  H    4.742665   7.987576   7.530088   9.171126   2.818422
    24  C    7.137755  10.229437   9.808107  11.289310   5.002112
    25  H    7.537797  10.241326   9.928243  11.153118   5.586222
    26  H    7.058537  10.345547   9.842890  11.508982   4.994390
    27  H    8.194034  11.305121  10.863940  12.363427   6.056788
    28  C    3.659521   4.925050   4.854042   5.602119   3.506605
    29  C    3.522487   4.676577   4.854818   5.388718   3.406656
    30  C    4.057645   4.145194   4.672302   4.623336   4.491722
    31  C    4.626397   3.853513   4.475471   4.007513   5.414328
    32  C    4.729397   4.132737   4.457267   4.267894   5.486893
    33  C    4.265835   4.663313   4.646590   5.088456   4.621220
    34  H    3.787240   5.656610   5.383480   6.437229   3.125531
    35  H    4.439384   4.383194   5.070048   4.838166   4.876006
    36  H    5.346667   3.902876   4.764788   3.761166   6.327774
    37  H    4.787993   5.256430   5.056018   5.637728   5.086248
    38  S    3.810590   5.758782   5.857088   6.640227   2.886014
    39  C    5.844626   4.586672   4.936650   4.354467   6.815064
    40  H    6.306147   4.490424   5.077107   4.000293   7.452746
    41  H    6.696830   5.676187   5.981753   5.439719   7.438969
    42  H    5.699649   4.395548   4.530905   4.170562   6.824289
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499068   0.000000
    18  C    2.520198   1.399298   0.000000
    19  C    2.515854   1.397105   2.404832   0.000000
    20  C    3.797704   2.422825   1.388923   2.777504   0.000000
    21  H    2.724203   2.152844   1.085030   3.389876   2.145026
    22  C    3.797432   2.423596   2.778062   1.391805   2.404747
    23  H    2.711918   2.146729   3.387399   1.084556   3.862045
    24  C    4.302790   2.804615   2.412233   2.412113   1.392946
    25  H    4.662350   3.401979   2.144098   3.862363   1.084890
    26  H    4.661301   3.402391   3.862872   2.146796   3.390493
    27  H    5.387363   3.889296   3.395252   3.396356   2.153168
    28  C    3.158299   4.116273   4.118802   5.434549   5.413919
    29  C    2.824297   3.971904   4.189294   5.245542   5.552835
    30  C    4.030862   5.257582   5.514296   6.470586   6.863389
    31  C    5.139485   6.368373   6.526036   7.620629   7.858052
    32  C    5.345970   6.478445   6.505405   7.768104   7.785542
    33  C    4.482867   5.463598   5.404189   6.760479   6.636904
    34  H    2.778538   3.450765   3.343252   4.749475   4.569360
    35  H    4.349442   5.571239   5.937167   6.678059   7.262964
    36  H    6.077985   7.341818   7.534935   8.561940   8.866364
    37  H    5.068654   5.899206   5.732173   7.158805   6.853490
    38  S    1.807171   2.750927   3.197623   3.894991   4.514689
    39  C    6.786699   7.900474   7.873335   9.183223   9.107148
    40  H    7.419243   8.614064   8.658136   9.881313   9.928804
    41  H    7.294768   8.267913   8.056818   9.598279   9.204895
    42  H    6.994602   8.122058   8.167732   9.341911   9.389217
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863079   0.000000
    23  H    4.285596   2.150850   0.000000
    24  C    3.393162   1.390412   3.394592   0.000000
    25  H    2.463786   3.389977   4.946908   2.152372   0.000000
    26  H    4.947895   1.084868   2.472219   2.150313   4.290174
    27  H    4.288040   2.151945   4.292029   1.084682   2.482278
    28  C    3.381611   6.474945   5.814936   6.470949   5.773075
    29  C    3.562337   6.389242   5.513180   6.523304   6.020963
    30  C    4.862470   7.654152   6.632389   7.829032   7.298260
    31  C    5.769575   8.790359   7.798141   8.899542   8.201918
    32  C    5.687492   8.871101   8.026598   8.883375   8.049265
    33  C    4.600209   7.785217   7.109783   7.736094   6.890682
    34  H    2.671067   5.683943   5.235700   5.613815   4.933125
    35  H    5.386391   7.880334   6.750184   8.140939   7.749893
    36  H    6.784592   9.755892   8.683282   9.896333   9.206778
    37  H    4.934235   8.089524   7.558478   7.959734   7.026101
    38  S    2.924434   5.032695   4.159550   5.291476   5.154907
    39  C    7.020497  10.264516   9.437749  10.234854   9.297252
    40  H    7.816739  11.015071  10.072773  11.040981  10.148191
    41  H    7.123173  10.584040   9.960541  10.411931   9.267137
    42  H    7.382836  10.431457   9.546472  10.456544   9.619372
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.481731   0.000000
    28  C    7.473054   7.464909   0.000000
    29  C    7.351826   7.558033   1.395716   0.000000
    30  C    8.585052   8.861326   2.407370   1.391051   0.000000
    31  C    9.743533   9.917621   2.773216   2.408900   1.391021
    32  C    9.851881   9.869635   2.425774   2.807885   2.425773
    33  C    8.778204   8.697989   1.385715   2.408472   2.773285
    34  H    6.689792   6.580870   1.085267   2.153845   3.391973
    35  H    8.756147   9.171705   3.394541   2.152818   1.085295
    36  H   10.689997  10.916938   3.858606   3.386812   2.140896
    37  H    9.076092   8.865972   2.138299   3.388673   3.859153
    38  S    5.945730   6.334073   2.780741   1.780996   2.737030
    39  C   11.245690  11.195028   3.800176   4.312306   3.811496
    40  H   11.982684  12.023146   4.582185   4.827221   4.030081
    41  H   11.601782  11.318055   4.169886   4.810583   4.421521
    42  H   11.377310  11.415581   4.116374   4.805465   4.469346
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393092   0.000000
    33  C    2.394125   1.398425   0.000000
    34  H    3.858384   3.406087   2.145452   0.000000
    35  H    2.147076   3.402737   3.857894   4.293685   0.000000
    36  H    1.085524   2.148024   3.382278   4.943713   2.457693
    37  H    3.380964   2.151718   1.085976   2.460178   4.943574
    38  S    4.038775   4.588381   4.064324   2.931252   2.865021
    39  C    2.529520   1.504480   2.518653   4.663541   4.675164
    40  H    2.642635   2.158569   3.426869   5.535145   4.701283
    41  H    3.213331   2.153742   2.871610   4.933210   5.308398
    42  H    3.285179   2.150567   2.789626   4.845440   5.366503
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.284042   0.000000
    38  S    4.877724   4.918907   0.000000
    39  C    2.738344   2.715719   6.092845   0.000000
    40  H    2.395885   3.772291   6.573226   1.091358   0.000000
    41  H    3.442733   2.843877   6.559767   1.095776   1.768425
    42  H    3.552599   2.686718   6.563226   1.093204   1.771299
                   41         42
    41  H    0.000000
    42  H    1.762567   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.725779   -2.043026    2.696783
      2          6           0       -3.056000   -1.639286    2.721038
      3          6           0       -3.651715   -1.145972    1.566977
      4          6           0       -2.941539   -1.031475    0.371203
      5          6           0       -1.600693   -1.409420    0.389727
      6          6           0       -0.988956   -1.927893    1.523128
      7          1           0       -1.254437   -2.442829    3.588000
      8          1           0       -3.631959   -1.718493    3.636829
      9          1           0       -4.690500   -0.835617    1.567174
     10          1           0        0.049313   -2.233425    1.502647
     11         53           0       -0.357518   -1.171873   -1.346782
     12          6           0       -3.656325   -0.535295   -0.892096
     13          8           0       -3.048568   -0.763558   -1.967839
     14          8           0       -4.759293    0.016842   -0.739927
     15          6           0        1.731032   -0.902152   -0.943399
     16          6           0        2.230268   -0.257765    0.121754
     17          6           0        3.719364   -0.085286    0.128693
     18          6           0        4.292564    1.181033    0.289670
     19          6           0        4.562583   -1.181347   -0.070138
     20          6           0        5.669995    1.348331    0.228019
     21          1           0        3.652513    2.042461    0.449566
     22          6           0        5.943418   -1.014976   -0.122459
     23          1           0        4.129737   -2.169714   -0.179851
     24          6           0        6.501828    0.250099    0.022494
     25          1           0        6.095737    2.340057    0.338517
     26          1           0        6.582964   -1.878306   -0.272722
     27          1           0        7.577744    0.381172   -0.019432
     28          6           0        0.355858    2.253242   -0.273576
     29          6           0        0.158512    1.502792    0.886554
     30          6           0       -1.060461    1.578571    1.552427
     31          6           0       -2.074697    2.390090    1.054731
     32          6           0       -1.902233    3.125333   -0.115901
     33          6           0       -0.668789    3.043272   -0.769717
     34          1           0        1.299523    2.190392   -0.805884
     35          1           0       -1.238797    0.975890    2.437209
     36          1           0       -3.027389    2.423654    1.573974
     37          1           0       -0.512440    3.601428   -1.688065
     38         16           0        1.447810    0.483347    1.572402
     39          6           0       -2.997123    3.998137   -0.666253
     40          1           0       -3.925498    3.877467   -0.105340
     41          1           0       -2.712335    5.055379   -0.623110
     42          1           0       -3.194470    3.757896   -1.714315
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2637240           0.1129260           0.1029007
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3369.3591187639 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3369.3219284636 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3369.3165709474 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.03D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.37D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.993522   -0.113193   -0.002709    0.009692 Ang= -13.05 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38621232.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   1712.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.39D-15 for   1860     62.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.00D-15 for   2211.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.04D-15 for   1859     66.
 Error on total polarization charges =  0.06480
 SCF Done:  E(RwB97XD) =  -8316.25147133     A.U. after   18 cycles
            NFock= 18  Conv=0.57D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.36
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000013123    0.000034641    0.000079524
      2        6          -0.000038698   -0.000228557   -0.000128831
      3        6          -0.000068418    0.000152757   -0.000181515
      4        6          -0.000023919   -0.000524965    0.000392470
      5        6          -0.000050360    0.001078023   -0.000007266
      6        6          -0.000591062   -0.000584746    0.000171979
      7        1          -0.000015273   -0.000011747   -0.000078656
      8        1           0.000012218    0.000020541   -0.000076516
      9        1           0.000056329   -0.000081567   -0.000053948
     10        1           0.000355110    0.000175449   -0.000298890
     11       53          -0.000012922   -0.001113660    0.000145319
     12        6           0.000072963    0.000173014    0.000664546
     13        8          -0.000274076   -0.000036235   -0.000229897
     14        8           0.000798628   -0.000229762   -0.000580593
     15        6           0.000028770    0.000012508   -0.001162751
     16        6           0.000187772   -0.000386131   -0.000109402
     17        6          -0.000204907    0.000208269    0.000045323
     18        6           0.000240390    0.000024357    0.000000289
     19        6          -0.000004982    0.000007813    0.000024283
     20        6          -0.000015568    0.000003724    0.000028509
     21        1           0.000095967   -0.000085308    0.000100363
     22        6           0.000040888   -0.000033721    0.000004039
     23        1          -0.000057374    0.000017135    0.000034533
     24        6           0.000049770   -0.000051056    0.000014874
     25        1           0.000049823   -0.000004070    0.000058998
     26        1           0.000016312   -0.000024420   -0.000034884
     27        1           0.000028772   -0.000037209    0.000035957
     28        6          -0.000016144   -0.000203720   -0.000319537
     29        6           0.000224972    0.000450451   -0.000042294
     30        6           0.000192103   -0.000643753   -0.000534399
     31        6          -0.000590378    0.000795939   -0.000105612
     32        6          -0.000402332    0.000924812    0.001266343
     33        6           0.000134679   -0.000463150   -0.000234866
     34        1          -0.000367341    0.000406513    0.000312028
     35        1           0.000220809    0.000441605    0.000119036
     36        1           0.000007214    0.000217415    0.000200366
     37        1           0.000130789    0.000256467    0.000212332
     38       16           0.000090158   -0.000121859    0.000800887
     39        6           0.000375598    0.000510942   -0.000086774
     40        1          -0.000236579   -0.000496817    0.000106571
     41        1           0.000064804   -0.000621839   -0.000183701
     42        1          -0.000491382    0.000071919   -0.000368234
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001266343 RMS     0.000350440

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005525483 RMS     0.000759481
 Search for a local minimum.
 Step number  53 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   21
                                                     27   29   39   40   41
                                                     44   45   46   48   49
                                                     50   51   52   53
 DE=  3.05D-04 DEPred=-9.98D-05 R=-3.05D+00
 Trust test=-3.05D+00 RLast= 4.35D-01 DXMaxT set to 5.00D-02
 ITU= -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1
 ITU=  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0
 ITU=  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00006   0.00220   0.00355   0.00762   0.01238
     Eigenvalues ---    0.01474   0.01665   0.01710   0.01759   0.01779
     Eigenvalues ---    0.01802   0.01854   0.01906   0.01989   0.02107
     Eigenvalues ---    0.02179   0.02224   0.02353   0.02373   0.02418
     Eigenvalues ---    0.02474   0.02525   0.02553   0.02643   0.02677
     Eigenvalues ---    0.02797   0.02828   0.02876   0.02905   0.02935
     Eigenvalues ---    0.02957   0.03221   0.03721   0.05349   0.05663
     Eigenvalues ---    0.06510   0.07741   0.10540   0.10695   0.10952
     Eigenvalues ---    0.11150   0.11205   0.11381   0.11564   0.11619
     Eigenvalues ---    0.11790   0.12114   0.12223   0.12238   0.12306
     Eigenvalues ---    0.12473   0.12578   0.12876   0.13078   0.13431
     Eigenvalues ---    0.14702   0.15025   0.16577   0.17196   0.17853
     Eigenvalues ---    0.18579   0.18747   0.19206   0.19294   0.19349
     Eigenvalues ---    0.19457   0.19540   0.19606   0.20205   0.20403
     Eigenvalues ---    0.21433   0.22148   0.24360   0.25211   0.25795
     Eigenvalues ---    0.27761   0.28267   0.29275   0.30379   0.32317
     Eigenvalues ---    0.32720   0.33890   0.34159   0.34722   0.35681
     Eigenvalues ---    0.36013   0.36053   0.36075   0.36111   0.36171
     Eigenvalues ---    0.36238   0.36242   0.36272   0.36305   0.36450
     Eigenvalues ---    0.36462   0.36934   0.37550   0.38490   0.39921
     Eigenvalues ---    0.42198   0.42290   0.42545   0.42931   0.43290
     Eigenvalues ---    0.47069   0.47539   0.47625   0.47801   0.48013
     Eigenvalues ---    0.48409   0.51449   0.51687   0.51722   0.53855
     Eigenvalues ---    0.55152   0.64197   0.79536   0.91371   3.17592
 Eigenvalue     1 is   5.57D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42111  -0.41883  -0.40822  -0.39897  -0.39669
                          D93       D77       D76       D83       D89
   1                   -0.38608   0.05976   0.05722   0.02996  -0.02953
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    53   52   51   50   49   48   47   46   45   44
 RFO step:  Lambda=-7.08815081D-04.
 DIIS inversion failure, remove point  10.
 RFO-DIIS uses    9 points instead of   10
 EnCoef did     2 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.24357    0.28191    0.44779    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.02673    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.14882674 RMS(Int)=  0.00524887
 Iteration  2 RMS(Cart)=  0.01480011 RMS(Int)=  0.00005607
 Iteration  3 RMS(Cart)=  0.00012230 RMS(Int)=  0.00000932
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000932
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62739   0.00009   0.00051   0.00000   0.00051   2.62790
    R2        2.62776   0.00001  -0.00083   0.00000  -0.00083   2.62693
    R3        2.04953  -0.00005  -0.00009   0.00000  -0.00009   2.04943
    R4        2.62535   0.00004  -0.00027   0.00000  -0.00026   2.62509
    R5        2.04987  -0.00007  -0.00009   0.00000  -0.00009   2.04978
    R6        2.63706  -0.00029  -0.00002   0.00000  -0.00002   2.63704
    R7        2.04876  -0.00008  -0.00012   0.00000  -0.00012   2.04863
    R8        2.63280  -0.00075  -0.00111   0.00000  -0.00111   2.63169
    R9        2.89877  -0.00028  -0.00147   0.00000  -0.00147   2.89729
   R10        2.62368  -0.00010   0.00123   0.00000   0.00123   2.62491
   R11        4.06066  -0.00030   0.00119   0.00000   0.00119   4.06185
   R12        2.04560   0.00036   0.00032   0.00000   0.00032   2.04592
   R13        4.05191   0.00003  -0.01624   0.00000  -0.01624   4.03568
   R14        2.37437   0.00008  -0.00028   0.00000  -0.00028   2.37408
   R15        2.34855  -0.00096  -0.00084   0.00000  -0.00084   2.34771
   R16        2.53464   0.00139  -0.00079   0.00000  -0.00079   2.53385
   R17        2.83283   0.00023   0.00097   0.00000   0.00097   2.83379
   R18        3.41506   0.00153  -0.00099   0.00000  -0.00099   3.41407
   R19        2.64429   0.00014  -0.00008   0.00000  -0.00008   2.64421
   R20        2.64015   0.00002   0.00101   0.00000   0.00101   2.64116
   R21        2.62468   0.00014   0.00048   0.00000   0.00048   2.62516
   R22        2.05041  -0.00008  -0.00025   0.00000  -0.00025   2.05016
   R23        2.63013  -0.00002  -0.00058   0.00000  -0.00058   2.62955
   R24        2.04951  -0.00001  -0.00009   0.00000  -0.00009   2.04942
   R25        2.63229   0.00009  -0.00025   0.00000  -0.00025   2.63204
   R26        2.05015   0.00003   0.00001   0.00000   0.00001   2.05016
   R27        2.62750  -0.00007   0.00014   0.00000   0.00014   2.62764
   R28        2.05010   0.00004   0.00007   0.00000   0.00007   2.05018
   R29        2.04975   0.00002   0.00002   0.00000   0.00002   2.04977
   R30        2.63752   0.00036  -0.00209   0.00000  -0.00209   2.63543
   R31        2.61862   0.00055   0.00335   0.00000   0.00335   2.62197
   R32        2.05086  -0.00040  -0.00082   0.00000  -0.00082   2.05003
   R33        2.62871   0.00019   0.00313   0.00000   0.00313   2.63183
   R34        3.36559   0.00146   0.00002   0.00000   0.00002   3.36561
   R35        2.62865   0.00080  -0.00121   0.00000  -0.00120   2.62744
   R36        2.05091  -0.00027  -0.00044   0.00000  -0.00044   2.05047
   R37        2.63256  -0.00058   0.00179   0.00000   0.00179   2.63436
   R38        2.05134   0.00006   0.00029   0.00000   0.00029   2.05163
   R39        2.64264   0.00055  -0.00159   0.00000  -0.00159   2.64105
   R40        2.84306   0.00002   0.00057   0.00000   0.00057   2.84363
   R41        2.05220   0.00004   0.00016   0.00000   0.00016   2.05236
   R42        2.06237   0.00041   0.00119   0.00000   0.00119   2.06356
   R43        2.07072  -0.00063  -0.00226   0.00000  -0.00226   2.06846
   R44        2.06586   0.00047   0.00124   0.00000   0.00124   2.06710
    A1        2.09168  -0.00008  -0.00034   0.00000  -0.00034   2.09133
    A2        2.10425   0.00007   0.00031   0.00000   0.00031   2.10455
    A3        2.08725   0.00001   0.00004   0.00000   0.00004   2.08729
    A4        2.09309  -0.00001   0.00050   0.00000   0.00050   2.09359
    A5        2.09615   0.00003  -0.00006   0.00000  -0.00007   2.09609
    A6        2.09389  -0.00001  -0.00044   0.00000  -0.00044   2.09345
    A7        2.12085  -0.00021  -0.00098   0.00000  -0.00098   2.11987
    A8        2.10871   0.00011  -0.00034   0.00000  -0.00033   2.10838
    A9        2.05362   0.00010   0.00130   0.00000   0.00130   2.05492
   A10        2.04444   0.00034   0.00132   0.00000   0.00133   2.04577
   A11        2.08875   0.00061   0.00023   0.00000   0.00024   2.08899
   A12        2.14976  -0.00095  -0.00186   0.00000  -0.00186   2.14790
   A13        2.13673   0.00002  -0.00112   0.00000  -0.00111   2.13562
   A14        2.11304  -0.00047   0.00002   0.00000   0.00003   2.11307
   A15        2.03318   0.00046   0.00127   0.00000   0.00129   2.03446
   A16        2.07883  -0.00006   0.00047   0.00000   0.00047   2.07930
   A17        2.09536   0.00037   0.00088   0.00000   0.00088   2.09624
   A18        2.10897  -0.00031  -0.00134   0.00000  -0.00134   2.10763
   A19        2.01021   0.00171   0.01971   0.00000   0.01971   2.02991
   A20        2.00528   0.00020   0.00029   0.00000   0.00030   2.00558
   A21        2.04476   0.00027  -0.00066   0.00000  -0.00066   2.04410
   A22        2.23296  -0.00048   0.00027   0.00000   0.00027   2.23323
   A23        2.18021   0.00389   0.01503   0.00000   0.01503   2.19524
   A24        2.01384  -0.00174   0.00197   0.00000   0.00200   2.01583
   A25        2.30950   0.00371   0.00280   0.00000   0.00282   2.31232
   A26        1.95972  -0.00195  -0.00472   0.00000  -0.00469   1.95503
   A27        2.10780   0.00106   0.00530   0.00000   0.00531   2.11311
   A28        2.10436  -0.00087  -0.00381   0.00000  -0.00381   2.10056
   A29        2.07043  -0.00018  -0.00125   0.00000  -0.00124   2.06919
   A30        2.10615  -0.00001   0.00029   0.00000   0.00029   2.10644
   A31        2.08723   0.00004   0.00043   0.00000   0.00043   2.08767
   A32        2.08970  -0.00002  -0.00068   0.00000  -0.00068   2.08902
   A33        2.10640   0.00023   0.00105   0.00000   0.00105   2.10745
   A34        2.08113  -0.00018  -0.00072   0.00000  -0.00072   2.08041
   A35        2.09565  -0.00004  -0.00034   0.00000  -0.00034   2.09531
   A36        2.09881   0.00006   0.00050   0.00000   0.00050   2.09930
   A37        2.08836   0.00001  -0.00034   0.00000  -0.00034   2.08802
   A38        2.09601  -0.00006  -0.00015   0.00000  -0.00015   2.09586
   A39        2.09820  -0.00005  -0.00014   0.00000  -0.00013   2.09806
   A40        2.08857   0.00001  -0.00022   0.00000  -0.00022   2.08835
   A41        2.09640   0.00004   0.00034   0.00000   0.00034   2.09675
   A42        2.08622  -0.00003  -0.00043   0.00000  -0.00043   2.08578
   A43        2.09761   0.00005   0.00031   0.00000   0.00031   2.09792
   A44        2.09935  -0.00001   0.00011   0.00000   0.00011   2.09947
   A45        2.09393   0.00011  -0.00036   0.00000  -0.00036   2.09357
   A46        2.09382   0.00027   0.00291   0.00000   0.00293   2.09675
   A47        2.09481  -0.00037  -0.00218   0.00000  -0.00217   2.09264
   A48        2.08575  -0.00082  -0.00281   0.00000  -0.00280   2.08296
   A49        2.12410   0.00178   0.01919   0.00000   0.01921   2.14331
   A50        2.07283  -0.00098  -0.01710   0.00000  -0.01708   2.05575
   A51        2.09376   0.00070   0.00264   0.00000   0.00264   2.09640
   A52        2.09900  -0.00043  -0.00124   0.00000  -0.00123   2.09777
   A53        2.08961  -0.00025  -0.00099   0.00000  -0.00097   2.08863
   A54        2.11565   0.00002   0.00052   0.00000   0.00052   2.11617
   A55        2.07922   0.00004  -0.00017   0.00000  -0.00017   2.07906
   A56        2.08780  -0.00007  -0.00013   0.00000  -0.00012   2.08769
   A57        2.06133  -0.00045  -0.00338   0.00000  -0.00337   2.05797
   A58        2.12173  -0.00031  -0.00066   0.00000  -0.00064   2.12108
   A59        2.10007   0.00076   0.00404   0.00000   0.00405   2.10412
   A60        2.11561   0.00043   0.00347   0.00000   0.00347   2.11908
   A61        2.08213  -0.00024  -0.00307   0.00000  -0.00307   2.07906
   A62        2.08541  -0.00019  -0.00037   0.00000  -0.00037   2.08504
   A63        1.81219   0.00553   0.02187   0.00000   0.02187   1.83406
   A64        1.94649  -0.00050  -0.00432   0.00000  -0.00431   1.94217
   A65        1.93499  -0.00018   0.00414   0.00000   0.00415   1.93913
   A66        1.93327   0.00061  -0.00039   0.00000  -0.00038   1.93289
   A67        1.88339   0.00033   0.00310   0.00000   0.00310   1.88649
   A68        1.89112  -0.00019  -0.00582   0.00000  -0.00581   1.88531
   A69        1.87202  -0.00005   0.00337   0.00000   0.00338   1.87540
    D1        0.02113  -0.00004  -0.00030   0.00000  -0.00030   0.02082
    D2       -3.13148  -0.00007  -0.00105   0.00000  -0.00105  -3.13253
    D3       -3.12637   0.00005   0.00131   0.00000   0.00131  -3.12506
    D4        0.00421   0.00003   0.00056   0.00000   0.00056   0.00477
    D5       -0.00106   0.00008  -0.00071   0.00000  -0.00071  -0.00177
    D6        3.13261   0.00011   0.00147   0.00000   0.00147   3.13408
    D7       -3.13681  -0.00001  -0.00231   0.00000  -0.00231  -3.13911
    D8       -0.00314   0.00001  -0.00012   0.00000  -0.00012  -0.00326
    D9       -0.00991   0.00004   0.00385   0.00000   0.00385  -0.00606
   D10        3.13169  -0.00010  -0.00202   0.00000  -0.00201   3.12968
   D11       -3.14051   0.00006   0.00459   0.00000   0.00459  -3.13591
   D12        0.00109  -0.00008  -0.00127   0.00000  -0.00127  -0.00018
   D13       -0.02077  -0.00008  -0.00614   0.00000  -0.00614  -0.02691
   D14        3.09807  -0.00022  -0.01721   0.00000  -0.01721   3.08087
   D15        3.12082   0.00005  -0.00045   0.00000  -0.00045   3.12036
   D16       -0.04353  -0.00009  -0.01152   0.00000  -0.01152  -0.05505
   D17        0.04180   0.00013   0.00512   0.00000   0.00512   0.04692
   D18       -3.07544  -0.00049  -0.00994   0.00000  -0.00994  -3.08538
   D19       -3.07617   0.00026   0.01655   0.00000   0.01655  -3.05962
   D20        0.08977  -0.00036   0.00149   0.00000   0.00150   0.09127
   D21       -2.85741   0.00028   0.06264   0.00000   0.06264  -2.79477
   D22        0.26492  -0.00000   0.05842   0.00000   0.05842   0.32333
   D23        0.25999   0.00015   0.05095   0.00000   0.05095   0.31094
   D24       -2.90087  -0.00014   0.04673   0.00000   0.04672  -2.85414
   D25       -0.03144  -0.00013  -0.00177   0.00000  -0.00177  -0.03320
   D26        3.11815  -0.00016  -0.00398   0.00000  -0.00398   3.11417
   D27        3.08685   0.00045   0.01263   0.00000   0.01263   3.09948
   D28       -0.04675   0.00042   0.01042   0.00000   0.01042  -0.03633
   D29        2.65797   0.00039  -0.06596   0.00000  -0.06596   2.59201
   D30       -0.46065  -0.00019  -0.08015   0.00000  -0.08015  -0.54080
   D31       -0.58957  -0.00206   0.09382   0.00000   0.09382  -0.49576
   D32       -3.04758  -0.00283  -0.02361   0.00000  -0.02360  -3.07118
   D33        0.07502  -0.00208  -0.00022   0.00000  -0.00023   0.07479
   D34        2.20391   0.00061   0.04074   0.00000   0.04075   2.24466
   D35       -0.90036   0.00042   0.03136   0.00000   0.03137  -0.86899
   D36       -0.92250  -0.00006   0.02210   0.00000   0.02209  -0.90041
   D37        2.25641  -0.00024   0.01272   0.00000   0.01271   2.26912
   D38       -0.87308  -0.00202  -0.00405   0.00000  -0.00405  -0.87714
   D39        2.24996  -0.00129   0.01875   0.00000   0.01875   2.26871
   D40       -3.08422  -0.00018  -0.01025   0.00000  -0.01024  -3.09446
   D41        0.04146  -0.00005  -0.00663   0.00000  -0.00663   0.03483
   D42        0.02076  -0.00001  -0.00108   0.00000  -0.00108   0.01968
   D43       -3.13674   0.00012   0.00253   0.00000   0.00253  -3.13421
   D44        3.09228   0.00018   0.00830   0.00000   0.00831   3.10059
   D45       -0.05384   0.00015   0.00637   0.00000   0.00637  -0.04747
   D46       -0.01278  -0.00003  -0.00098   0.00000  -0.00098  -0.01376
   D47        3.12428  -0.00006  -0.00291   0.00000  -0.00292   3.12137
   D48       -0.01536   0.00003   0.00158   0.00000   0.00158  -0.01377
   D49        3.12376   0.00008   0.00289   0.00000   0.00289   3.12665
   D50       -3.14102  -0.00010  -0.00204   0.00000  -0.00204   3.14012
   D51       -0.00190  -0.00006  -0.00074   0.00000  -0.00074  -0.00264
   D52       -0.00065   0.00005   0.00253   0.00000   0.00254   0.00189
   D53        3.13634   0.00001   0.00002   0.00000   0.00002   3.13637
   D54       -3.13767   0.00008   0.00449   0.00000   0.00449  -3.13318
   D55       -0.00068   0.00004   0.00198   0.00000   0.00198   0.00130
   D56        0.00158  -0.00001  -0.00004   0.00000  -0.00004   0.00154
   D57       -3.13508   0.00002   0.00100   0.00000   0.00100  -3.13409
   D58       -3.13753  -0.00006  -0.00135   0.00000  -0.00135  -3.13888
   D59        0.00899  -0.00002  -0.00031   0.00000  -0.00031   0.00868
   D60        0.00637  -0.00003  -0.00200   0.00000  -0.00201   0.00436
   D61       -3.14016  -0.00006  -0.00304   0.00000  -0.00304   3.13998
   D62       -3.13060   0.00001   0.00052   0.00000   0.00052  -3.13008
   D63        0.00606  -0.00002  -0.00052   0.00000  -0.00052   0.00554
   D64       -0.02463  -0.00008   0.00797   0.00000   0.00798  -0.01666
   D65       -3.13202   0.00064   0.02684   0.00000   0.02678  -3.10524
   D66       -3.12837  -0.00038  -0.00738   0.00000  -0.00736  -3.13572
   D67        0.04743   0.00034   0.01148   0.00000   0.01145   0.05888
   D68        0.01947   0.00012  -0.00142   0.00000  -0.00143   0.01805
   D69       -3.11253  -0.00013  -0.01006   0.00000  -0.01007  -3.12259
   D70        3.12318   0.00043   0.01400   0.00000   0.01398   3.13717
   D71       -0.00882   0.00018   0.00535   0.00000   0.00535  -0.00347
   D72        0.00870  -0.00005  -0.00827   0.00000  -0.00826   0.00045
   D73        3.10669   0.00043   0.00552   0.00000   0.00554   3.11223
   D74        3.11710  -0.00069  -0.02536   0.00000  -0.02542   3.09168
   D75       -0.06811  -0.00021  -0.01157   0.00000  -0.01162  -0.07973
   D76       -0.69677   0.00001   0.10922   0.00000   0.10923  -0.58754
   D77        2.47879   0.00072   0.12750   0.00000   0.12749   2.60628
   D78        0.01289   0.00017   0.00210   0.00000   0.00209   0.01498
   D79        3.12022   0.00022   0.01134   0.00000   0.01134   3.13156
   D80       -3.08533  -0.00030  -0.01161   0.00000  -0.01163  -3.09696
   D81        0.02200  -0.00025  -0.00237   0.00000  -0.00238   0.01962
   D82       -0.01804  -0.00014   0.00437   0.00000   0.00438  -0.01366
   D83        3.13419  -0.00031  -0.01132   0.00000  -0.01132   3.12287
   D84       -3.12521  -0.00019  -0.00491   0.00000  -0.00491  -3.13012
   D85        0.02703  -0.00036  -0.02060   0.00000  -0.02062   0.00641
   D86        0.00181  -0.00000  -0.00469   0.00000  -0.00468  -0.00287
   D87        3.13380   0.00025   0.00397   0.00000   0.00397   3.13777
   D88        3.13291   0.00016   0.01082   0.00000   0.01083  -3.13945
   D89       -0.01830   0.00042   0.01949   0.00000   0.01948   0.00119
   D90       -0.11223   0.00003   0.06018   0.00000   0.06017  -0.05205
   D91        1.98696  -0.00000   0.06401   0.00000   0.06401   2.05097
   D92       -2.22005   0.00020   0.07068   0.00000   0.07068  -2.14937
   D93        3.04024  -0.00013   0.04411   0.00000   0.04411   3.08434
   D94       -1.14376  -0.00017   0.04793   0.00000   0.04794  -1.09582
   D95        0.93242   0.00004   0.05460   0.00000   0.05461   0.98703
         Item               Value     Threshold  Converged?
 Maximum Force            0.005525     0.000450     NO 
 RMS     Force            0.000759     0.000300     NO 
 Maximum Displacement     0.581004     0.001800     NO 
 RMS     Displacement     0.159251     0.001200     NO 
 Predicted change in Energy=-2.209935D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.367966   -2.947242    2.180218
      2          6           0       -2.721273   -2.654122    2.308586
      3          6           0       -3.386319   -1.986908    1.287685
      4          6           0       -2.724765   -1.590893    0.124572
      5          6           0       -1.361423   -1.863101    0.043239
      6          6           0       -0.679423   -2.549014    1.040157
      7          1           0       -0.842260   -3.481184    2.964250
      8          1           0       -3.260901   -2.955357    3.200007
      9          1           0       -4.443565   -1.761206    1.368564
     10          1           0        0.375829   -2.768708    0.938573
     11         53           0       -0.200055   -1.216893   -1.646059
     12          6           0       -3.514680   -0.928467   -1.010272
     13          8           0       -2.954656   -0.961655   -2.134367
     14          8           0       -4.625924   -0.452423   -0.723986
     15          6           0        1.845542   -0.739234   -1.261208
     16          6           0        2.340059   -0.288233   -0.099336
     17          6           0        3.797758    0.063491   -0.111292
     18          6           0        4.244963    1.304929    0.354271
     19          6           0        4.737268   -0.836442   -0.622017
     20          6           0        5.590441    1.644224    0.288086
     21          1           0        3.531330    2.013888    0.760608
     22          6           0        6.085987   -0.499322   -0.681844
     23          1           0        4.404645   -1.808909   -0.968170
     24          6           0        6.517422    0.742792   -0.229661
     25          1           0        5.916406    2.616878    0.641199
     26          1           0        6.800728   -1.213385   -1.077167
     27          1           0        7.568657    1.006366   -0.274308
     28          6           0        0.048061    1.885399    0.175340
     29          6           0        0.124481    0.942246    1.199817
     30          6           0       -0.961984    0.773572    2.054670
     31          6           0       -2.109478    1.539925    1.884003
     32          6           0       -2.208723    2.473906    0.853866
     33          6           0       -1.110144    2.629969    0.004157
     34          1           0        0.884692    2.023533   -0.501288
     35          1           0       -0.927922    0.024842    2.839270
     36          1           0       -2.950395    1.388533    2.553805
     37          1           0       -1.161501    3.348065   -0.809007
     38         16           0        1.590935   -0.015735    1.521941
     39          6           0       -3.456454    3.289683    0.648827
     40          1           0       -4.236306    3.006308    1.358732
     41          1           0       -3.254027    4.357970    0.774888
     42          1           0       -3.850706    3.147473   -0.361558
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390624   0.000000
     3  C    2.406783   1.389137   0.000000
     4  C    2.811807   2.429071   1.395461   0.000000
     5  C    2.396264   2.758025   2.379954   1.392628   0.000000
     6  C    1.390113   2.406057   2.775702   2.437153   1.389045
     7  H    1.084513   2.155137   3.393519   3.896254   3.379353
     8  H    2.150172   1.084699   2.147231   3.406979   3.842685
     9  H    3.394815   2.155744   1.084090   2.128567   3.356557
    10  H    2.148110   3.388525   3.858348   3.415190   2.154017
    11  I    4.358729   4.905241   4.399097   3.106312   2.149439
    12  C    4.343162   3.823898   2.533254   1.533182   2.572925
    13  O    5.007572   4.760120   3.598321   2.356183   2.844814
    14  O    5.027207   4.203769   2.817461   2.372883   3.638079
    15  C    5.200514   6.104591   5.951968   4.851125   3.639957
    16  C    5.100603   6.083799   6.131944   5.234453   4.025110
    17  C    6.403143   7.465856   7.600805   6.733196   5.509336
    18  C    7.274614   8.247538   8.363248   7.550871   6.447071
    19  C    7.041440   8.217191   8.423966   7.537143   6.220179
    20  C    8.548751   9.573024   9.734811   8.923865   7.790359
    21  H    7.115560   7.954973   8.008623   7.248290   6.283685
    22  C    8.351355   9.547443   9.788593   8.914661   7.605889
    23  H    6.673170   7.888614   8.112934   7.215962   5.854351
    24  C    9.033450  10.165393  10.384493   9.538846   8.303093
    25  H    9.294627  10.255395  10.399687   9.625076   8.567063
    26  H    8.963503  10.208210  10.486505   9.608418   8.264269
    27  H   10.075661  11.222886  11.463465  10.623530   9.385148
    28  C    5.420247   5.729503   5.294057   4.446993   4.006913
    29  C    4.279801   4.718215   4.573115   3.961205   3.378692
    30  C    3.745001   3.861173   3.753121   3.524680   3.340277
    31  C    4.557658   4.259648   3.797956   3.643652   3.940633
    32  C    5.644016   5.354960   4.633982   4.161822   4.492735
    33  C    5.992244   5.985629   5.305089   4.520750   4.500261
    34  H    6.080587   6.540553   6.125814   5.146256   4.521887
    35  H    3.075917   3.267198   3.535290   3.634395   3.401477
    36  H    4.630614   4.056561   3.631348   3.850852   4.404645
    37  H    6.972013   6.941075   6.148810   5.263903   5.284178
    38  S    4.216889   5.116154   5.358494   4.801982   3.783615
    39  C    6.753234   6.214830   5.315588   4.962886   5.595273
    40  H    6.659351   5.936162   5.065543   4.994213   5.805740
    41  H    7.674522   7.197603   6.366941   6.007662   6.543622
    42  H    7.054797   6.485660   5.412718   4.894505   5.609478
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144199   0.000000
     8  H    3.390294   2.486342   0.000000
     9  H    3.859697   4.298132   2.485735   0.000000
    10  H    1.082655   2.468751   4.286575   4.942319   0.000000
    11  I    3.036462   5.176330   5.989607   5.233699   3.069218
    12  C    3.856049   5.427248   4.679651   2.686101   4.724462
    13  O    4.215922   6.066806   5.702998   3.889300   4.878579
    14  O    4.804453   6.090369   4.850329   2.474860   5.757327
    15  C    3.866140   5.709384   7.133681   6.892968   3.334346
    16  C    3.940413   5.450472   7.026377   7.095206   3.329897
    17  C    5.310007   6.599504   8.360791   8.569651   4.564337
    18  C    6.290699   7.456454   9.087698   9.269331   5.648552
    19  C    5.919144   7.140525   9.114185   9.439560   5.019088
    20  C    7.580241   8.649353  10.391424  10.651088   6.862164
    21  H    6.215196   7.360716   8.762332   8.844202   5.732546
    22  C    7.275803   8.377715  10.414663  10.801296   6.354666
    23  H    5.516238   6.766864   8.800491   9.151690   4.559413
    24  C    8.015173   9.066860  11.002478  11.356389   7.170396
    25  H    8.387525   9.394812  11.037222  11.270568   7.732462
    26  H    7.887942   8.938189  11.070911  11.520236   6.910975
    27  H    9.077410  10.068262  12.043482  12.435915   8.213346
    28  C    4.576151   6.113174   6.597784   5.907302   4.727650
    29  C    3.586175   4.859480   5.536505   5.310760   3.728620
    30  C    3.485492   4.352541   4.527884   4.360877   3.947552
    31  C    4.413225   5.290019   4.823402   4.075673   5.063093
    32  C    5.253874   6.464057   6.007358   4.816182   5.845690
    33  C    5.299121   6.795594   6.784916   5.679412   5.676880
    34  H    5.072543   6.730098   7.461560   6.797861   5.029684
    35  H    3.150126   3.509298   3.801909   4.208645   3.621648
    36  H    4.790900   5.322296   4.402655   3.681740   5.563757
    37  H    6.198979   7.808842   7.759691   6.451233   6.544641
    38  S    3.435716   4.473257   5.915876   6.283740   3.065235
    39  C    6.477301   7.618388   6.748873   5.196527   7.174570
    40  H    6.604128   7.495651   6.315312   4.772027   7.402643
    41  H    7.376000   8.488949   7.704934   6.261930   7.999512
    42  H    6.668718   8.003176   7.090638   5.238314   7.386145
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387353   0.000000
    13  O    2.809167   1.256311   0.000000
    14  O    4.585079   1.242353   2.245357   0.000000
    15  C    2.135588   5.369429   4.884033   6.500057   0.000000
    16  C    3.115597   5.959671   5.712168   6.995861   1.340857
    17  C    4.469609   7.433970   7.123121   8.461677   2.403710
    18  C    5.488087   8.189146   7.947657   9.107336   3.541977
    19  C    5.056735   8.261590   7.840190   9.371618   2.963122
    20  C    6.742162   9.550273   9.256218  10.478279   4.701644
    21  H    5.491195   7.838350   7.700828   8.650289   3.809108
    22  C    6.399917   9.615864   9.168250  10.712097   4.286560
    23  H    4.691831   7.968229   7.499145   9.135144   2.789101
    24  C    7.139401  10.200272   9.810877  11.218158   5.008688
    25  H    7.572348  10.209908   9.960192  11.064586   5.608438
    26  H    7.023860  10.319559   9.815730  11.457407   4.981221
    27  H    8.196187  11.274999  10.866143  12.289756   6.064251
    28  C    3.606005   4.692190   4.738858   5.302861   3.490460
    29  C    3.586951   4.650543   4.921657   5.311541   3.441813
    30  C    4.270583   4.336711   4.952755   4.759039   4.600634
    31  C    4.869012   4.055167   4.808277   4.135645   5.543384
    32  C    4.889414   4.093492   4.614004   4.110460   5.588817
    33  C    4.283669   4.412859   4.568947   4.732022   4.657119
    34  H    3.603822   5.322391   5.130194   6.045398   3.022184
    35  H    4.710613   4.734880   5.460576   5.157499   5.008976
    36  H    5.656100   4.288304   5.244269   4.115875   6.487120
    37  H    4.739607   4.885354   4.852388   5.143264   5.094389
    38  S    3.832317   5.771697   5.909801   6.624517   2.886901
    39  C    6.014970   4.533077   5.106060   4.153990   6.927595
    40  H    6.569286   4.649234   5.439586   4.056147   7.608025
    41  H    6.801972   5.585799   6.070568   5.221934   7.492181
    42  H    5.833085   4.140897   4.564065   3.700211   6.954359
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499579   0.000000
    18  C    2.524398   1.399253   0.000000
    19  C    2.514028   1.397640   2.404365   0.000000
    20  C    3.801245   2.423207   1.389177   2.776669   0.000000
    21  H    2.731005   2.152960   1.084898   3.389736   2.144730
    22  C    3.796821   2.424516   2.778170   1.391500   2.404395
    23  H    2.707369   2.146727   3.386789   1.084506   3.861142
    24  C    4.304690   2.805714   2.412684   2.411819   1.392815
    25  H    4.666724   3.402160   2.144122   3.861541   1.084895
    26  H    4.659359   3.403110   3.863011   2.146419   3.390374
    27  H    5.389326   3.890407   3.395761   3.396117   2.153251
    28  C    3.170707   4.178724   4.240631   5.480224   5.548771
    29  C    2.847923   3.998023   4.221950   5.268834   5.585763
    30  C    4.082972   5.277381   5.503271   6.499097   6.842012
    31  C    5.203285   6.407534   6.540200   7.668453   7.864260
    32  C    5.406424   6.543657   6.577702   7.834757   7.863551
    33  C    4.520013   5.539643   5.527702   6.826443   6.778654
    34  H    2.761145   3.532678   3.541158   4.799622   4.786551
    35  H    4.406032   5.571298   5.879845   6.694527   7.184705
    36  H    6.151391   7.375368   7.524501   8.610256   8.839951
    37  H    5.097766   5.989113   5.895546   7.234675   7.049497
    38  S    1.806650   2.746598   3.186138   3.894808   4.502656
    39  C    6.852795   7.975569   7.958508   9.261589   9.202390
    40  H    7.498569   8.681436   8.708361   9.960678   9.978302
    41  H    7.324293   8.303947   8.107578   9.632966   9.264232
    42  H    7.085084   8.250611   8.333501   9.470623   9.582121
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863051   0.000000
    23  H    4.285455   2.150328   0.000000
    24  C    3.393090   1.390486   3.394172   0.000000
    25  H    2.463015   3.389676   4.946017   2.152165   0.000000
    26  H    4.947895   1.084906   2.471385   2.150618   4.290189
    27  H    4.287909   2.152090   4.291642   1.084694   2.482304
    28  C    3.534432   6.548146   5.825406   6.581961   5.932079
    29  C    3.598325   6.415476   5.530717   6.553845   6.054985
    30  C    4.837649   7.666985   6.678883   7.820526   7.260023
    31  C    5.771081   8.826536   7.860241   8.917757   8.192631
    32  C    5.759212   8.944311   8.086962   8.961941   8.129169
    33  C    4.742895   7.877015   7.145765   7.861035   7.055381
    34  H    2.932093   5.783673   5.224525   5.782883   5.193793
    35  H    5.306794   7.865616   6.804081   8.084982   7.641662
    36  H    6.754212   9.782107   8.759256   9.889602   9.153527
    37  H    5.125073   8.206377   7.589578   8.129510   7.261852
    38  S    2.909318   5.029515   4.163304   5.283347   5.139656
    39  C    7.104174  10.353040   9.508271  10.331341   9.396981
    40  H    7.853586  11.090677  10.162029  11.103565  10.185483
    41  H    7.178857  10.627850   9.986185  10.467084   9.335208
    42  H    7.552399  10.589597   9.648032  10.644152   9.832779
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482256   0.000000
    28  C    7.534571   7.585134   0.000000
    29  C    7.375885   7.589000   1.394607   0.000000
    30  C    8.603261   8.845913   2.405874   1.392706   0.000000
    31  C    9.784734   9.930221   2.773779   2.411618   1.390384
    32  C    9.924475   9.951061   2.428952   2.812383   2.426401
    33  C    8.861294   8.833755   1.387489   2.408798   2.769976
    34  H    6.768217   6.764728   1.084831   2.154265   3.391981
    35  H    8.752355   9.102176   3.392748   2.153367   1.085060
    36  H   10.725592  10.899300   3.859366   3.389294   2.140348
    37  H    9.180186   9.054563   2.138076   3.387784   3.855965
    38  S    5.944046   6.324901   2.794298   1.781005   2.724738
    39  C   11.334305  11.296849   3.804974   4.317076   3.811770
    40  H   12.064640  12.084028   4.583956   4.827221   4.023757
    41  H   11.643375  11.378249   4.168554   4.823074   4.442883
    42  H   11.531792  11.618684   4.132974   4.806560   4.451772
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394041   0.000000
    33  C    2.391795   1.397583   0.000000
    34  H    3.858567   3.407124   2.145369   0.000000
    35  H    2.145714   3.402969   3.854576   4.294143   0.000000
    36  H    1.085678   2.148931   3.380591   4.944159   2.455920
    37  H    3.379398   2.150808   1.086063   2.456823   4.940475
    38  S    4.030412   4.591517   4.074217   2.958183   2.842822
    39  C    2.530150   1.504782   2.521110   4.665988   4.674474
    40  H    2.636207   2.156255   3.427739   5.536256   4.693244
    41  H    3.237515   2.156060   2.859413   4.920082   5.333708
    42  H    3.264755   2.151059   2.812870   4.868958   5.342171
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283504   0.000000
    38  S    4.864194   4.931974   0.000000
    39  C    2.738505   2.719467   6.096249   0.000000
    40  H    2.387250   3.777607   6.566286   1.091987   0.000000
    41  H    3.474809   2.811991   6.569706   1.094580   1.769954
    42  H    3.521899   2.733546   6.570000   1.093862   1.768619
                   41         42
    41  H    0.000000
    42  H    1.764324   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.810773   -1.400663    2.983643
      2          6           0       -3.132058   -0.983662    2.864682
      3          6           0       -3.675712   -0.751861    1.607538
      4          6           0       -2.921724   -0.920955    0.445548
      5          6           0       -1.590634   -1.300261    0.599626
      6          6           0       -1.030863   -1.560172    1.844033
      7          1           0       -1.380570   -1.599310    3.959160
      8          1           0       -3.742091   -0.849643    3.751514
      9          1           0       -4.707332   -0.437095    1.498296
     10          1           0        0.000390   -1.877898    1.931830
     11         53           0       -0.289090   -1.495871   -1.099730
     12          6           0       -3.584405   -0.731562   -0.923989
     13          8           0       -2.976676   -1.266781   -1.884470
     14          8           0       -4.654303   -0.100755   -0.953029
     15          6           0        1.773245   -1.051179   -0.768426
     16          6           0        2.253868   -0.197359    0.146937
     17          6           0        3.738547    0.011539    0.118163
     18          6           0        4.286052    1.298488    0.074464
     19          6           0        4.605764   -1.084379    0.100955
     20          6           0        5.660596    1.481806   -0.008206
     21          1           0        3.629008    2.161574    0.093930
     22          6           0        5.983000   -0.900641    0.025230
     23          1           0        4.193560   -2.086114    0.153566
     24          6           0        6.515554    0.382532   -0.032266
     25          1           0        6.065866    2.487068   -0.055137
     26          1           0        6.640093   -1.763890    0.017953
     27          1           0        7.589002    0.527300   -0.089815
     28          6           0        0.183208    2.054976   -0.685373
     29          6           0        0.113837    1.616751    0.636775
     30          6           0       -1.024367    1.895533    1.389373
     31          6           0       -2.078678    2.603619    0.823505
     32          6           0       -2.032642    3.032830   -0.502018
     33          6           0       -0.883928    2.743851   -1.243762
     34          1           0        1.061408    1.840202   -1.284953
     35          1           0       -1.104480    1.537710    2.410597
     36          1           0       -2.962148    2.803847    1.421908
     37          1           0       -0.822715    3.063311   -2.279972
     38         16           0        1.458321    0.774250    1.445808
     39          6           0       -3.179880    3.778824   -1.127882
     40          1           0       -4.017988    3.871406   -0.434024
     41          1           0       -2.876648    4.785987   -1.430830
     42          1           0       -3.536953    3.260657   -2.022609
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2631406           0.1129610           0.1019687
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3364.4347739284 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3364.3977105866 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3364.3923156510 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.11D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.63D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.995979    0.089198    0.002396   -0.007965 Ang=  10.28 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38513667.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   3578.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.07D-15 for   3571    876.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   3578.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.88D-15 for   3074   2356.
 Error on total polarization charges =  0.06451
 SCF Done:  E(RwB97XD) =  -8316.25177228     A.U. after   18 cycles
            NFock= 18  Conv=0.51D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.39
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000076359    0.000017707    0.000040011
      2        6          -0.000031066   -0.000036842   -0.000083909
      3        6           0.000001132   -0.000052770   -0.000052941
      4        6           0.000127872    0.000140382    0.000080011
      5        6           0.000139960    0.000090063    0.000009783
      6        6          -0.000165344    0.000005184   -0.000092566
      7        1          -0.000012909    0.000000687   -0.000005499
      8        1           0.000007404   -0.000009391   -0.000010694
      9        1           0.000016032   -0.000004517    0.000009163
     10        1           0.000219436    0.000135181   -0.000114685
     11       53          -0.000087266   -0.000418577    0.000475094
     12        6           0.000041116   -0.000076876    0.000158511
     13        8           0.000025080    0.000019735   -0.000135913
     14        8           0.000003678    0.000104011   -0.000042460
     15        6          -0.000152411   -0.000002304   -0.000532657
     16        6           0.000284661    0.000016701    0.000233532
     17        6          -0.000082358    0.000061201    0.000009360
     18        6           0.000084373    0.000039779    0.000014442
     19        6          -0.000020747    0.000020581   -0.000052406
     20        6          -0.000017839    0.000008204    0.000011176
     21        1           0.000009722   -0.000043813    0.000015591
     22        6           0.000029119   -0.000004303    0.000011369
     23        1           0.000016451   -0.000007873    0.000033824
     24        6           0.000013866   -0.000028887   -0.000003083
     25        1           0.000017429    0.000011051    0.000016304
     26        1           0.000010458   -0.000006775   -0.000006759
     27        1           0.000012471   -0.000011190    0.000011301
     28        6           0.000007144    0.000269554    0.000010167
     29        6          -0.000044620    0.000008952    0.000153163
     30        6           0.000179297   -0.000296135   -0.000168674
     31        6          -0.000238990    0.000367937   -0.000069848
     32        6          -0.000150629   -0.000031641    0.000404553
     33        6           0.000116817   -0.000123793   -0.000088920
     34        1          -0.000072541    0.000056159    0.000067625
     35        1           0.000068063    0.000263318    0.000081038
     36        1          -0.000041185    0.000012715   -0.000014777
     37        1           0.000012051    0.000040079    0.000000719
     38       16          -0.000218924   -0.000271826   -0.000153519
     39        6          -0.000088281   -0.000500186   -0.000085444
     40        1           0.000019657   -0.000006050    0.000141839
     41        1           0.000124091   -0.000077605   -0.000132196
     42        1          -0.000085912    0.000322173   -0.000141624
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000532657 RMS     0.000141509

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001010665 RMS     0.000142693
 Search for a local minimum.
 Step number  54 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   21
                                                     23   25   26   27   29
                                                     30   31   32   33   34
                                                     35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51   52   53   54
 DE= -3.01D-04 DEPred=-2.21D-04 R= 1.36D+00
 TightC=F SS=  1.41D+00  RLast= 3.02D-01 DXNew= 8.4090D-02 9.0746D-01
 Trust test= 1.36D+00 RLast= 3.02D-01 DXMaxT set to 8.41D-02
 ITU=  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1
 ITU=  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0
 ITU=  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00010   0.00183   0.00626   0.00800   0.01191
     Eigenvalues ---    0.01487   0.01613   0.01676   0.01760   0.01777
     Eigenvalues ---    0.01816   0.01846   0.01882   0.02004   0.02084
     Eigenvalues ---    0.02129   0.02263   0.02338   0.02377   0.02422
     Eigenvalues ---    0.02459   0.02547   0.02588   0.02636   0.02680
     Eigenvalues ---    0.02788   0.02820   0.02879   0.02910   0.02953
     Eigenvalues ---    0.02963   0.03232   0.04102   0.05248   0.05632
     Eigenvalues ---    0.06591   0.07829   0.10539   0.10696   0.10927
     Eigenvalues ---    0.11165   0.11218   0.11390   0.11585   0.11699
     Eigenvalues ---    0.12057   0.12152   0.12231   0.12308   0.12329
     Eigenvalues ---    0.12473   0.12536   0.12777   0.12877   0.14093
     Eigenvalues ---    0.14744   0.15644   0.17040   0.17798   0.17977
     Eigenvalues ---    0.18720   0.19015   0.19247   0.19334   0.19450
     Eigenvalues ---    0.19506   0.19753   0.19907   0.20343   0.20695
     Eigenvalues ---    0.21444   0.22302   0.24270   0.25285   0.26438
     Eigenvalues ---    0.27643   0.28376   0.29776   0.30547   0.32082
     Eigenvalues ---    0.32749   0.33909   0.34156   0.34737   0.35669
     Eigenvalues ---    0.36001   0.36029   0.36071   0.36113   0.36169
     Eigenvalues ---    0.36230   0.36242   0.36279   0.36317   0.36452
     Eigenvalues ---    0.36480   0.36848   0.38057   0.38789   0.39917
     Eigenvalues ---    0.42232   0.42320   0.42545   0.42991   0.43458
     Eigenvalues ---    0.47150   0.47570   0.47795   0.47897   0.48034
     Eigenvalues ---    0.48436   0.51656   0.51710   0.51992   0.54033
     Eigenvalues ---    0.55749   0.63910   0.79350   0.91856   3.64273
 Eigenvalue     1 is   9.84D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42144  -0.42031  -0.40891  -0.39985  -0.39872
                          D93       D77       D76       D89       D39
   1                   -0.38731   0.04352   0.04166  -0.02825   0.02771
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    54   53   52   51   50   49   48   47   46   45
 RFO step:  Lambda=-4.51573318D-05.
 EnCoef did   100 forward-backward iterations
 EnCoef did     5 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.00234    0.00000    0.34886    0.41158    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.16421    0.00000    0.07300
 Iteration  1 RMS(Cart)=  0.04251541 RMS(Int)=  0.00083825
 Iteration  2 RMS(Cart)=  0.00106614 RMS(Int)=  0.00000159
 Iteration  3 RMS(Cart)=  0.00000126 RMS(Int)=  0.00000133
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000133
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62790   0.00003   0.00014   0.00000   0.00014   2.62804
    R2        2.62693   0.00006  -0.00014   0.00000  -0.00014   2.62679
    R3        2.04943  -0.00001  -0.00003   0.00000  -0.00003   2.04940
    R4        2.62509  -0.00002   0.00002   0.00000   0.00002   2.62511
    R5        2.04978  -0.00001  -0.00003   0.00000  -0.00003   2.04976
    R6        2.63704  -0.00007  -0.00013   0.00000  -0.00013   2.63691
    R7        2.04863  -0.00002  -0.00005   0.00000  -0.00005   2.04859
    R8        2.63169  -0.00020  -0.00047   0.00000  -0.00047   2.63121
    R9        2.89729   0.00000  -0.00042   0.00000  -0.00042   2.89687
   R10        2.62491  -0.00026   0.00002   0.00000   0.00002   2.62493
   R11        4.06185  -0.00045  -0.00142   0.00000  -0.00142   4.06044
   R12        2.04592   0.00020   0.00022   0.00000   0.00022   2.04614
   R13        4.03568  -0.00022  -0.00325   0.00000  -0.00325   4.03242
   R14        2.37408   0.00013   0.00011   0.00000   0.00011   2.37419
   R15        2.34771   0.00003  -0.00018   0.00000  -0.00018   2.34752
   R16        2.53385   0.00027   0.00032   0.00000   0.00032   2.53417
   R17        2.83379   0.00007   0.00029   0.00000   0.00029   2.83408
   R18        3.41407   0.00020   0.00016   0.00000   0.00016   3.41424
   R19        2.64421   0.00005   0.00001   0.00000   0.00001   2.64422
   R20        2.64116   0.00004   0.00037   0.00000   0.00037   2.64152
   R21        2.62516   0.00004   0.00014   0.00000   0.00014   2.62530
   R22        2.05016  -0.00003  -0.00010   0.00000  -0.00010   2.05006
   R23        2.62955   0.00002  -0.00015   0.00000  -0.00015   2.62941
   R24        2.04942  -0.00001  -0.00004   0.00000  -0.00004   2.04937
   R25        2.63204   0.00004  -0.00002   0.00000  -0.00002   2.63202
   R26        2.05016   0.00002   0.00002   0.00000   0.00002   2.05017
   R27        2.62764  -0.00002   0.00000   0.00000   0.00000   2.62764
   R28        2.05018   0.00002   0.00004   0.00000   0.00004   2.05021
   R29        2.04977   0.00001   0.00001   0.00000   0.00001   2.04979
   R30        2.63543   0.00013  -0.00065   0.00000  -0.00065   2.63477
   R31        2.62197  -0.00001   0.00099   0.00000   0.00099   2.62296
   R32        2.05003  -0.00009  -0.00032   0.00000  -0.00032   2.04972
   R33        2.63183   0.00002   0.00097   0.00000   0.00097   2.63280
   R34        3.36561   0.00028   0.00018   0.00000   0.00018   3.36579
   R35        2.62744   0.00028  -0.00027   0.00000  -0.00027   2.62718
   R36        2.05047  -0.00012  -0.00010   0.00000  -0.00010   2.05036
   R37        2.63436  -0.00030   0.00048   0.00000   0.00048   2.63484
   R38        2.05163   0.00002   0.00012   0.00000   0.00012   2.05175
   R39        2.64105   0.00016  -0.00048   0.00000  -0.00048   2.64057
   R40        2.84363  -0.00009   0.00000   0.00000   0.00000   2.84363
   R41        2.05236   0.00002   0.00004   0.00000   0.00004   2.05240
   R42        2.06356   0.00008   0.00026   0.00000   0.00026   2.06381
   R43        2.06846  -0.00007  -0.00056   0.00000  -0.00056   2.06789
   R44        2.06710   0.00012   0.00044   0.00000   0.00044   2.06754
    A1        2.09133  -0.00003  -0.00018   0.00000  -0.00018   2.09116
    A2        2.10455   0.00001   0.00003   0.00000   0.00003   2.10459
    A3        2.08729   0.00002   0.00014   0.00000   0.00014   2.08743
    A4        2.09359   0.00002   0.00033   0.00000   0.00033   2.09391
    A5        2.09609  -0.00002  -0.00019   0.00000  -0.00019   2.09590
    A6        2.09345  -0.00000  -0.00014   0.00000  -0.00014   2.09331
    A7        2.11987  -0.00006  -0.00043   0.00000  -0.00043   2.11944
    A8        2.10838   0.00002  -0.00018   0.00000  -0.00018   2.10820
    A9        2.05492   0.00004   0.00060   0.00000   0.00060   2.05553
   A10        2.04577  -0.00001   0.00016   0.00000   0.00016   2.04593
   A11        2.08899   0.00014   0.00050   0.00000   0.00050   2.08949
   A12        2.14790  -0.00013  -0.00080   0.00000  -0.00080   2.14710
   A13        2.13562   0.00018   0.00020   0.00000   0.00021   2.13582
   A14        2.11307  -0.00019   0.00016   0.00000   0.00016   2.11323
   A15        2.03446   0.00000  -0.00034   0.00000  -0.00034   2.03413
   A16        2.07930  -0.00010  -0.00019   0.00000  -0.00018   2.07911
   A17        2.09624   0.00022   0.00122   0.00000   0.00122   2.09746
   A18        2.10763  -0.00012  -0.00103   0.00000  -0.00103   2.10660
   A19        2.02991  -0.00013   0.00390   0.00000   0.00390   2.03381
   A20        2.00558   0.00002  -0.00012   0.00000  -0.00012   2.00546
   A21        2.04410   0.00007  -0.00010   0.00000  -0.00010   2.04400
   A22        2.23323  -0.00009   0.00016   0.00000   0.00016   2.23339
   A23        2.19524  -0.00101   0.00200   0.00000   0.00200   2.19725
   A24        2.01583   0.00022   0.00057   0.00000   0.00057   2.01640
   A25        2.31232  -0.00041   0.00096   0.00000   0.00096   2.31328
   A26        1.95503   0.00019  -0.00157   0.00000  -0.00157   1.95346
   A27        2.11311   0.00021   0.00209   0.00000   0.00209   2.11520
   A28        2.10056  -0.00015  -0.00150   0.00000  -0.00150   2.09905
   A29        2.06919  -0.00006  -0.00052   0.00000  -0.00052   2.06867
   A30        2.10644   0.00001   0.00014   0.00000   0.00014   2.10658
   A31        2.08767  -0.00003   0.00005   0.00000   0.00005   2.08772
   A32        2.08902   0.00001  -0.00018   0.00000  -0.00018   2.08883
   A33        2.10745   0.00005   0.00044   0.00000   0.00044   2.10789
   A34        2.08041  -0.00002  -0.00029   0.00000  -0.00029   2.08012
   A35        2.09531  -0.00004  -0.00016   0.00000  -0.00016   2.09515
   A36        2.09930   0.00001   0.00017   0.00000   0.00017   2.09948
   A37        2.08802   0.00001  -0.00008   0.00000  -0.00008   2.08794
   A38        2.09586  -0.00002  -0.00009   0.00000  -0.00009   2.09577
   A39        2.09806  -0.00001  -0.00009   0.00000  -0.00009   2.09797
   A40        2.08835   0.00000  -0.00004   0.00000  -0.00004   2.08832
   A41        2.09675   0.00000   0.00012   0.00000   0.00012   2.09687
   A42        2.08578  -0.00000  -0.00014   0.00000  -0.00014   2.08564
   A43        2.09792   0.00001   0.00012   0.00000   0.00012   2.09804
   A44        2.09947  -0.00001   0.00002   0.00000   0.00002   2.09949
   A45        2.09357   0.00000   0.00002   0.00000   0.00002   2.09360
   A46        2.09675   0.00004   0.00077   0.00000   0.00077   2.09752
   A47        2.09264  -0.00005  -0.00071   0.00000  -0.00071   2.09193
   A48        2.08296  -0.00016  -0.00102   0.00000  -0.00102   2.08194
   A49        2.14331   0.00032   0.00548   0.00000   0.00548   2.14880
   A50        2.05575  -0.00016  -0.00467   0.00000  -0.00467   2.05108
   A51        2.09640   0.00014   0.00091   0.00000   0.00091   2.09731
   A52        2.09777  -0.00004  -0.00033   0.00000  -0.00033   2.09745
   A53        2.08863  -0.00010  -0.00050   0.00000  -0.00050   2.08814
   A54        2.11617  -0.00006   0.00007   0.00000   0.00008   2.11625
   A55        2.07906   0.00006  -0.00002   0.00000  -0.00001   2.07904
   A56        2.08769  -0.00001  -0.00002   0.00000  -0.00002   2.08766
   A57        2.05797  -0.00001  -0.00099   0.00000  -0.00099   2.05698
   A58        2.12108   0.00001  -0.00024   0.00000  -0.00024   2.12084
   A59        2.10412  -0.00000   0.00120   0.00000   0.00120   2.10533
   A60        2.11908   0.00008   0.00100   0.00000   0.00100   2.12009
   A61        2.07906  -0.00004  -0.00093   0.00000  -0.00093   2.07814
   A62        2.08504  -0.00004  -0.00008   0.00000  -0.00008   2.08496
   A63        1.83406   0.00081   0.00600   0.00000   0.00600   1.84007
   A64        1.94217  -0.00008  -0.00037   0.00000  -0.00037   1.94181
   A65        1.93913  -0.00028   0.00052   0.00000   0.00052   1.93965
   A66        1.93289   0.00041  -0.00027   0.00000  -0.00027   1.93262
   A67        1.88649   0.00011   0.00106   0.00000   0.00105   1.88754
   A68        1.88531   0.00003  -0.00107   0.00000  -0.00107   1.88424
   A69        1.87540  -0.00020   0.00013   0.00000   0.00014   1.87554
    D1        0.02082  -0.00005   0.00040   0.00000   0.00040   0.02122
    D2       -3.13253  -0.00001  -0.00035   0.00000  -0.00035  -3.13287
    D3       -3.12506  -0.00004   0.00092   0.00000   0.00092  -3.12414
    D4        0.00477   0.00000   0.00017   0.00000   0.00018   0.00495
    D5       -0.00177  -0.00001   0.00010   0.00000   0.00010  -0.00167
    D6        3.13408  -0.00001   0.00040   0.00000   0.00041   3.13449
    D7       -3.13911  -0.00002  -0.00042   0.00000  -0.00042  -3.13953
    D8       -0.00326  -0.00002  -0.00011   0.00000  -0.00011  -0.00337
    D9       -0.00606   0.00004   0.00066   0.00000   0.00065  -0.00541
   D10        3.12968   0.00004  -0.00123   0.00000  -0.00123   3.12844
   D11       -3.13591   0.00000   0.00140   0.00000   0.00140  -3.13451
   D12       -0.00018   0.00000  -0.00049   0.00000  -0.00049  -0.00066
   D13       -0.02691   0.00003  -0.00214   0.00000  -0.00214  -0.02905
   D14        3.08087   0.00001  -0.00642   0.00000  -0.00641   3.07445
   D15        3.12036   0.00003  -0.00030   0.00000  -0.00030   3.12006
   D16       -0.05505   0.00001  -0.00458   0.00000  -0.00458  -0.05962
   D17        0.04692  -0.00008   0.00269   0.00000   0.00269   0.04960
   D18       -3.08538  -0.00010  -0.00288   0.00000  -0.00288  -3.08825
   D19       -3.05962  -0.00008   0.00709   0.00000   0.00709  -3.05253
   D20        0.09127  -0.00009   0.00152   0.00000   0.00153   0.09280
   D21       -2.79477  -0.00000   0.01673   0.00000   0.01673  -2.77804
   D22        0.32333   0.00010   0.01468   0.00000   0.01468   0.33802
   D23        0.31094  -0.00001   0.01221   0.00000   0.01221   0.32315
   D24       -2.85414   0.00009   0.01017   0.00000   0.01017  -2.84398
   D25       -0.03320   0.00008  -0.00170   0.00000  -0.00170  -0.03490
   D26        3.11417   0.00008  -0.00202   0.00000  -0.00202   3.11215
   D27        3.09948   0.00009   0.00362   0.00000   0.00363   3.10311
   D28       -0.03633   0.00009   0.00331   0.00000   0.00331  -0.03302
   D29        2.59201  -0.00019  -0.01446   0.00000  -0.01446   2.57755
   D30       -0.54080  -0.00021  -0.01971   0.00000  -0.01971  -0.56051
   D31       -0.49576   0.00032   0.02291   0.00000   0.02291  -0.47285
   D32       -3.07118  -0.00008  -0.00875   0.00000  -0.00875  -3.07992
   D33        0.07479   0.00008  -0.00197   0.00000  -0.00196   0.07282
   D34        2.24466   0.00014   0.01056   0.00000   0.01056   2.25522
   D35       -0.86899   0.00009   0.00760   0.00000   0.00760  -0.86139
   D36       -0.90041   0.00000   0.00518   0.00000   0.00518  -0.89523
   D37        2.26912  -0.00004   0.00222   0.00000   0.00222   2.27135
   D38       -0.87714   0.00002   0.00110   0.00000   0.00110  -0.87604
   D39        2.26871   0.00018   0.00769   0.00000   0.00769   2.27640
   D40       -3.09446  -0.00005  -0.00303   0.00000  -0.00303  -3.09749
   D41        0.03483  -0.00001  -0.00211   0.00000  -0.00211   0.03272
   D42        0.01968  -0.00001  -0.00013   0.00000  -0.00013   0.01955
   D43       -3.13421   0.00003   0.00078   0.00000   0.00078  -3.13343
   D44        3.10059   0.00005   0.00258   0.00000   0.00258   3.10317
   D45       -0.04747   0.00002   0.00162   0.00000   0.00162  -0.04586
   D46       -0.01376   0.00000  -0.00035   0.00000  -0.00035  -0.01411
   D47        3.12137  -0.00003  -0.00131   0.00000  -0.00131   3.12006
   D48       -0.01377   0.00001   0.00031   0.00000   0.00031  -0.01347
   D49        3.12665   0.00002   0.00075   0.00000   0.00075   3.12739
   D50        3.14012  -0.00003  -0.00061   0.00000  -0.00061   3.13951
   D51       -0.00264  -0.00001  -0.00017   0.00000  -0.00017  -0.00281
   D52        0.00189   0.00001   0.00065   0.00000   0.00065   0.00254
   D53        3.13637  -0.00001  -0.00012   0.00000  -0.00012   3.13624
   D54       -3.13318   0.00003   0.00162   0.00000   0.00162  -3.13156
   D55        0.00130   0.00002   0.00084   0.00000   0.00084   0.00214
   D56        0.00154   0.00000  -0.00001   0.00000  -0.00001   0.00153
   D57       -3.13409   0.00001   0.00045   0.00000   0.00045  -3.13364
   D58       -3.13888  -0.00001  -0.00045   0.00000  -0.00045  -3.13933
   D59        0.00868  -0.00000   0.00000   0.00000   0.00000   0.00869
   D60        0.00436  -0.00001  -0.00047   0.00000  -0.00047   0.00389
   D61        3.13998  -0.00002  -0.00092   0.00000  -0.00092   3.13906
   D62       -3.13008   0.00001   0.00032   0.00000   0.00032  -3.12977
   D63        0.00554  -0.00000  -0.00014   0.00000  -0.00014   0.00540
   D64       -0.01666  -0.00012   0.00198   0.00000   0.00198  -0.01468
   D65       -3.10524  -0.00015   0.00665   0.00000   0.00665  -3.09859
   D66       -3.13572  -0.00005  -0.00256   0.00000  -0.00256  -3.13829
   D67        0.05888  -0.00008   0.00211   0.00000   0.00211   0.06099
   D68        0.01805   0.00006  -0.00023   0.00000  -0.00023   0.01782
   D69       -3.12259   0.00005  -0.00262   0.00000  -0.00262  -3.12521
   D70        3.13717  -0.00001   0.00432   0.00000   0.00431   3.14148
   D71       -0.00347  -0.00002   0.00192   0.00000   0.00192  -0.00155
   D72        0.00045   0.00008  -0.00250   0.00000  -0.00250  -0.00205
   D73        3.11223   0.00015   0.00100   0.00000   0.00100   3.11323
   D74        3.09168   0.00012  -0.00661   0.00000  -0.00661   3.08507
   D75       -0.07973   0.00019  -0.00311   0.00000  -0.00311  -0.08284
   D76       -0.58754   0.00005   0.02959   0.00000   0.02959  -0.55796
   D77        2.60628   0.00003   0.03408   0.00000   0.03408   2.64036
   D78        0.01498   0.00003   0.00131   0.00000   0.00131   0.01629
   D79        3.13156  -0.00002   0.00319   0.00000   0.00319   3.13475
   D80       -3.09696  -0.00004  -0.00217   0.00000  -0.00217  -3.09913
   D81        0.01962  -0.00008  -0.00029   0.00000  -0.00029   0.01933
   D82       -0.01366  -0.00009   0.00043   0.00000   0.00043  -0.01323
   D83        3.12287  -0.00007  -0.00332   0.00000  -0.00331   3.11956
   D84       -3.13012  -0.00005  -0.00146   0.00000  -0.00146  -3.13158
   D85        0.00641  -0.00003  -0.00521   0.00000  -0.00520   0.00120
   D86       -0.00287   0.00005  -0.00096   0.00000  -0.00096  -0.00383
   D87        3.13777   0.00006   0.00144   0.00000   0.00144   3.13920
   D88       -3.13945   0.00003   0.00275   0.00000   0.00275  -3.13670
   D89        0.00119   0.00004   0.00515   0.00000   0.00515   0.00633
   D90       -0.05205   0.00011   0.04956   0.00000   0.04956  -0.00250
   D91        2.05097   0.00001   0.05099   0.00000   0.05100   2.10196
   D92       -2.14937  -0.00015   0.05133   0.00000   0.05133  -2.09804
   D93        3.08434   0.00013   0.04571   0.00000   0.04571   3.13005
   D94       -1.09582   0.00003   0.04714   0.00000   0.04715  -1.04868
   D95        0.98703  -0.00013   0.04748   0.00000   0.04748   1.03451
         Item               Value     Threshold  Converged?
 Maximum Force            0.001011     0.000450     NO 
 RMS     Force            0.000143     0.000300     YES
 Maximum Displacement     0.184065     0.001800     NO 
 RMS     Displacement     0.042714     0.001200     NO 
 Predicted change in Energy=-1.192884D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.386541   -2.914970    2.179337
      2          6           0       -2.738283   -2.608928    2.294134
      3          6           0       -3.390300   -1.947645    1.261025
      4          6           0       -2.716760   -1.571156    0.098391
      5          6           0       -1.355087   -1.854078    0.031152
      6          6           0       -0.686205   -2.534980    1.040330
      7          1           0       -0.871507   -3.445225    2.972874
      8          1           0       -3.287129   -2.896196    3.184519
      9          1           0       -4.446399   -1.713327    1.331351
     10          1           0        0.367908   -2.764449    0.947710
     11         53           0       -0.177239   -1.242466   -1.658663
     12          6           0       -3.493074   -0.922598   -1.053421
     13          8           0       -2.931053   -0.991189   -2.174977
     14          8           0       -4.597886   -0.423949   -0.781504
     15          6           0        1.861273   -0.745773   -1.269890
     16          6           0        2.351121   -0.287395   -0.108733
     17          6           0        3.808642    0.065836   -0.116524
     18          6           0        4.256559    1.304858    0.354772
     19          6           0        4.748903   -0.833832   -0.626865
     20          6           0        5.602961    1.641923    0.294708
     21          1           0        3.543011    2.013531    0.761612
     22          6           0        6.098314   -0.498866   -0.681122
     23          1           0        4.416069   -1.805006   -0.976357
     24          6           0        6.530336    0.740822   -0.222879
     25          1           0        5.929398    2.612560    0.652927
     26          1           0        6.813154   -1.213008   -1.076178
     27          1           0        7.582258    1.002505   -0.262343
     28          6           0        0.016150    1.849916    0.151165
     29          6           0        0.123581    0.931965    1.195097
     30          6           0       -0.939545    0.782150    2.083002
     31          6           0       -2.092276    1.543595    1.927481
     32          6           0       -2.222109    2.453652    0.879150
     33          6           0       -1.148121    2.589410   -0.004391
     34          1           0        0.833789    1.976072   -0.550295
     35          1           0       -0.881939    0.053369    2.884749
     36          1           0       -2.912933    1.408465    2.625399
     37          1           0       -1.222172    3.289250   -0.831628
     38         16           0        1.599328   -0.013838    1.511226
     39          6           0       -3.477993    3.260458    0.688901
     40          1           0       -4.219099    3.026262    1.456135
     41          1           0       -3.268201    4.333497    0.733918
     42          1           0       -3.926546    3.054337   -0.287498
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390700   0.000000
     3  C    2.407086   1.389149   0.000000
     4  C    2.811700   2.428729   1.395392   0.000000
     5  C    2.396077   2.757556   2.379797   1.392379   0.000000
     6  C    1.390036   2.405934   2.775932   2.437081   1.389054
     7  H    1.084496   2.155211   3.393743   3.896120   3.379250
     8  H    2.150111   1.084685   2.147143   3.406647   3.842203
     9  H    3.394960   2.155624   1.084065   2.128862   3.356566
    10  H    2.148873   3.389021   3.858687   3.414744   2.153502
    11  I    4.357743   4.904158   4.398365   3.105550   2.148690
    12  C    4.342552   3.823551   2.533366   1.532958   2.571952
    13  O    5.004648   4.756805   3.596084   2.355946   2.845215
    14  O    5.028370   4.206163   2.819900   2.372537   3.636127
    15  C    5.210651   6.109790   5.952230   4.848901   3.642256
    16  C    5.109749   6.088129   6.131605   5.232051   4.026170
    17  C    6.414523   7.471804   7.601086   6.731033   5.511078
    18  C    7.278775   8.246614   8.359097   7.547474   6.447804
    19  C    7.060423   8.230501   8.429194   7.536960   6.223550
    20  C    8.553961   9.573076   9.731264   8.920772   7.791400
    21  H    7.113407   7.947981   8.000695   7.243934   6.283577
    22  C    8.369160   9.559809   9.793093   8.914201   7.609016
    23  H    6.697814   7.907411   8.121922   7.217134   5.858645
    24  C    9.045021  10.171699  10.385029   9.537150   8.305295
    25  H    9.295509  10.251155  10.393364   9.621176   8.567449
    26  H    8.984990  10.224360  10.493459   9.608702   8.267848
    27  H   10.087010  11.229051  11.463902  10.621847   9.387350
    28  C    5.365181   5.662200   5.220839   4.378963   3.951489
    29  C    4.248307   4.683596   4.543552   3.941563   3.362033
    30  C    3.725290   3.844404   3.759471   3.554606   3.366372
    31  C    4.521095   4.218436   3.783885   3.665682   3.960264
    32  C    5.586660   5.281887   4.569674   4.129570   4.475194
    33  C    5.926527   5.902080   5.216657   4.447640   4.448447
    34  H    6.025202   6.470912   6.043125   5.060634   4.449642
    35  H    3.092453   3.298888   3.596166   3.710720   3.464858
    36  H    4.606619   4.034809   3.654158   3.911828   4.449853
    37  H    6.898209   6.845253   6.041941   5.169359   5.216884
    38  S    4.216439   5.114910   5.357107   4.801038   3.782284
    39  C    6.688160   6.129733   5.240167   4.926730   5.576543
    40  H    6.621529   5.886461   5.046258   5.023618   5.835311
    41  H    7.626936   7.135289   6.304402   5.964302   6.514596
    42  H    6.940427   6.336352   5.263583   4.796631   5.550358
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144203   0.000000
     8  H    3.390108   2.486254   0.000000
     9  H    3.859905   4.298130   2.485421   0.000000
    10  H    1.082769   2.469998   4.287187   4.942630   0.000000
    11  I    3.035490   5.175450   5.988543   5.233318   3.067051
    12  C    3.855137   5.426538   4.679492   2.687233   4.722725
    13  O    4.214360   6.063365   5.699126   3.887427   4.876348
    14  O    4.803829   6.091746   4.853806   2.479839   5.755626
    15  C    3.876599   5.723300   7.139477   6.891252   3.350066
    16  C    3.949346   5.463837   7.031445   7.093194   3.344399
    17  C    5.320357   6.616322   8.367824   8.567815   4.580585
    18  C    6.296448   7.464234   9.086448   9.263078   5.659720
    19  C    5.934125   7.167042   9.130049   9.442547   5.039810
    20  C    7.586572   8.658543  10.391306  10.645279   6.873740
    21  H    6.217146   7.360411   8.753668   8.834294   5.739774
    22  C    7.289640   8.403041  10.429617  10.803515   6.373657
    23  H    5.534716   6.800382   8.822859   9.158453   4.583685
    24  C    8.025275   9.084222  11.010035  11.354611   7.185591
    25  H    8.391272   9.398468  11.031759  11.261914   7.741401
    26  H    7.903645   8.968367  11.090644  11.524932   6.931398
    27  H    9.087257  10.085388  12.050905  12.433993   8.228063
    28  C    4.528933   6.065352   6.529814   5.831285   4.695805
    29  C    3.563624   4.828094   5.499597   5.282126   3.712732
    30  C    3.486359   4.320555   4.500524   4.369257   3.946731
    31  C    4.404412   5.241321   4.766504   4.062611   5.056847
    32  C    5.222206   6.403480   5.921982   4.745068   5.825931
    33  C    5.250161   6.734793   6.695997   5.583582   5.645233
    34  H    5.018971   6.686645   7.393903   6.710637   4.993357
    35  H    3.184297   3.499719   3.817687   4.270788   3.640651
    36  H    4.798075   5.276975   4.356919   3.711019   5.567026
    37  H    6.141103   7.742762   7.658540   6.332448   6.507048
    38  S    3.435340   4.473908   5.914843   6.282630   3.065910
    39  C    6.442413   7.548277   6.645970   5.107747   7.152443
    40  H    6.601640   7.442245   6.239502   4.746676   7.404827
    41  H    7.344152   8.441894   7.633758   6.189439   7.977959
    42  H    6.595711   7.887179   6.919003   5.061772   7.336644
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.385763   0.000000
    13  O    2.813043   1.256367   0.000000
    14  O    4.580556   1.242256   2.245408   0.000000
    15  C    2.133866   5.361638   4.883217   6.485586   0.000000
    16  C    3.115614   5.954035   5.715423   6.982833   1.341024
    17  C    4.469575   7.427640   7.125870   8.446999   2.404414
    18  C    5.495575   8.185437   7.958218   9.092914   3.547112
    19  C    5.049600   8.253485   7.836015   9.357049   2.959668
    20  C    6.748783   9.546312   9.266176  10.463428   4.706303
    21  H    5.504499   7.837199   7.717863   8.636939   3.816936
    22  C    6.394614   9.607959   9.165340  10.696933   4.284871
    23  H    4.677657   7.958588   7.488604   9.121220   2.781207
    24  C    7.140481  10.194386   9.814705  11.202949   5.010622
    25  H    7.582591  10.207445   9.974550  11.049962   5.614736
    26  H    7.014681  10.310344   9.808473  11.442083   4.977645
    27  H    8.197524  11.269197  10.870267  12.274371   6.066406
    28  C    3.588273   4.631686   4.708378   5.227777   3.487331
    29  C    3.600360   4.644936   4.938291   5.295064   3.451165
    30  C    4.322064   4.389057   5.024064   4.800367   4.628284
    31  C    4.928481   4.114623   4.894777   4.181855   5.576283
    32  C    4.927807   4.092585   4.658028   4.084443   5.615043
    33  C    4.285150   4.351261   4.550933   4.645978   4.667054
    34  H    3.551007   5.232320   5.061450   5.942781   2.996995
    35  H    4.776859   4.824906   5.557949   5.241899   5.042307
    36  H    5.732770   4.393648   5.366776   4.219454   6.527409
    37  H    4.723593   4.790183   4.800732   5.018546   5.097168
    38  S    3.835872   5.773718   5.921796   6.620443   2.887724
    39  C    6.056596   4.531431   5.155332   4.122026   6.956616
    40  H    6.652867   4.734815   5.566323   4.129705   7.657048
    41  H    6.809541   5.556229   6.076810   5.166996   7.491711
    42  H    5.865144   4.073149   4.573824   3.576760   6.993195
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499733   0.000000
    18  C    2.526024   1.399258   0.000000
    19  C    2.513247   1.397835   2.404165   0.000000
    20  C    3.802564   2.423374   1.389252   2.776342   0.000000
    21  H    2.733562   2.152951   1.084844   3.389619   2.144641
    22  C    3.796551   2.424924   2.778229   1.391422   2.404287
    23  H    2.705536   2.146702   3.386532   1.084482   3.860782
    24  C    4.305356   2.806160   2.412857   2.411689   1.392805
    25  H    4.668397   3.402273   2.144148   3.861224   1.084904
    26  H    4.658589   3.403450   3.863088   2.146343   3.390358
    27  H    5.390012   3.890860   3.395957   3.396014   2.153318
    28  C    3.176120   4.199714   4.280141   5.496070   5.592524
    29  C    2.854601   4.006270   4.233993   5.275527   5.598066
    30  C    4.095865   5.281694   5.500863   6.504860   6.836782
    31  C    5.219432   6.417364   6.545083   7.679750   7.867165
    32  C    5.422516   6.562239   6.600593   7.853065   7.888738
    33  C    4.531180   5.563317   5.566833   6.846967   6.823804
    34  H    2.760536   3.561869   3.603474   4.819703   4.854965
    35  H    4.419246   5.568603   5.862692   6.695143   7.161406
    36  H    6.169415   7.382436   7.521176   8.620258   8.832161
    37  H    5.107190   6.017546   5.946583   7.259164   7.110890
    38  S    1.806736   2.745356   3.183900   3.894052   4.500059
    39  C    6.870375   7.996835   7.984942   9.283117   9.232484
    40  H    7.523093   8.699540   8.718544   9.983199   9.986900
    41  H    7.323898   8.307700   8.120247   9.634675   9.280893
    42  H    7.113946   8.294185   8.392639   9.512961   9.651185
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863054   0.000000
    23  H    4.285322   2.150143   0.000000
    24  C    3.393099   1.390487   3.393979   0.000000
    25  H    2.462821   3.389571   4.945667   2.152107   0.000000
    26  H    4.947914   1.084926   2.471122   2.150710   4.290198
    27  H    4.287910   2.152111   4.291467   1.084701   2.482326
    28  C    3.583039   6.572838   5.830013   6.618506   5.983301
    29  C    3.612505   6.423776   5.534589   6.564579   6.068430
    30  C    4.832771   7.668952   6.688471   7.817794   7.251061
    31  C    5.773781   8.835282   7.874259   8.922888   8.192339
    32  C    5.783090   8.965559   8.102128   8.986297   8.156193
    33  C    4.788018   7.906088   7.156523   7.900868   7.108015
    34  H    3.010380   5.818733   5.225974   5.838123   5.274285
    35  H    5.284896   7.857756   6.813999   8.066707   7.610834
    36  H    6.746779   9.786397   8.775723   9.886039   9.139327
    37  H    5.183902   8.243906   7.600142   8.183302   7.335309
    38  S    2.906897   5.028171   4.162977   5.281237   5.136550
    39  C    7.131242  10.378590   9.526186  10.360818   9.429743
    40  H    7.858648  11.110508  10.189421  11.117224  10.188635
    41  H    7.195527  10.634174   9.982698  10.480176   9.357563
    42  H    7.614341  10.643214   9.679202  10.709944   9.910559
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482407   0.000000
    28  C    7.555603   7.624637   0.000000
    29  C    7.383087   7.600063   1.394263   0.000000
    30  C    8.606126   8.841398   2.405301   1.393218   0.000000
    31  C    9.794259   9.934018   2.773912   2.412571   1.390243
    32  C    9.945033   9.976695   2.429869   2.813826   2.426551
    33  C    8.887576   8.877180   1.388011   2.408967   2.768917
    34  H    6.797028   6.824410   1.084664   2.154286   3.391816
    35  H    8.746834   9.080070   3.392142   2.153585   1.085006
    36  H   10.731755  10.892791   3.859565   3.390168   2.140263
    37  H    9.213935   9.114344   2.137991   3.387544   3.854931
    38  S    5.942781   6.322495   2.798178   1.781098   2.721470
    39  C   11.359362  11.328388   3.806287   4.318501   3.811725
    40  H   12.086961  12.096313   4.585201   4.828363   4.022994
    41  H   11.647913  11.393880   4.158693   4.825690   4.455865
    42  H   11.583324  11.690304   4.145830   4.806878   4.438950
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394295   0.000000
    33  C    2.391084   1.397327   0.000000
    34  H    3.858532   3.407332   2.145266   0.000000
    35  H    2.145239   3.402917   3.853503   4.294187   0.000000
    36  H    1.085739   2.149196   3.380087   4.944203   2.455297
    37  H    3.378916   2.150548   1.086085   2.455720   4.939448
    38  S    4.028251   4.592539   4.077067   2.965748   2.836859
    39  C    2.530199   1.504784   2.521757   4.666553   4.674041
    40  H    2.635118   2.156099   3.428539   5.537178   4.692086
    41  H    3.254373   2.156204   2.842828   4.902344   5.351618
    42  H    3.248541   2.151045   2.831245   4.887996   5.323400
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283347   0.000000
    38  S    4.860538   4.935607   0.000000
    39  C    2.738465   2.720582   6.097247   0.000000
    40  H    2.385480   3.779497   6.565009   1.092124   0.000000
    41  H    3.501389   2.779859   6.572394   1.094281   1.770500
    42  H    3.495894   2.768556   6.571483   1.094094   1.768228
                   41         42
    41  H    0.000000
    42  H    1.764358   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.823573   -1.245002    3.029096
      2          6           0       -3.142922   -0.832036    2.878020
      3          6           0       -3.676664   -0.665352    1.606379
      4          6           0       -2.914302   -0.897621    0.460965
      5          6           0       -1.585116   -1.269242    0.645038
      6          6           0       -1.035371   -1.465277    1.905523
      7          1           0       -1.401650   -1.393843    4.017002
      8          1           0       -3.759492   -0.651044    3.751877
      9          1           0       -4.706989   -0.355687    1.473208
     10          1           0       -0.005472   -1.780528    2.016489
     11         53           0       -0.273063   -1.562530   -1.031079
     12          6           0       -3.567120   -0.787539   -0.921667
     13          8           0       -2.961060   -1.390362   -1.842402
     14          8           0       -4.629775   -0.148536   -0.996757
     15          6           0        1.783082   -1.079040   -0.727947
     16          6           0        2.258788   -0.180327    0.146332
     17          6           0        3.742510    0.035043    0.109111
     18          6           0        4.286035    1.321187    0.017798
     19          6           0        4.613927   -1.057604    0.135474
     20          6           0        5.660241    1.505927   -0.068507
     21          1           0        3.626322    2.182271    0.003704
     22          6           0        5.990638   -0.872317    0.055540
     23          1           0        4.205083   -2.057945    0.226395
     24          6           0        6.519058    0.409588   -0.049089
     25          1           0        6.062252    2.510138   -0.151966
     26          1           0        6.650535   -1.733052    0.082683
     27          1           0        7.592181    0.555803   -0.109126
     28          6           0        0.133899    1.993339   -0.774404
     29          6           0        0.100708    1.638706    0.573595
     30          6           0       -1.013540    1.974754    1.339481
     31          6           0       -2.077553    2.658536    0.762340
     32          6           0       -2.067189    3.005631   -0.588022
     33          6           0       -0.943728    2.658315   -1.342826
     34          1           0        0.992819    1.736262   -1.384865
     35          1           0       -1.066108    1.682843    2.383159
     36          1           0       -2.940179    2.906226    1.373368
     37          1           0       -0.909104    2.914059   -2.397804
     38         16           0        1.460067    0.841830    1.403922
     39          6           0       -3.227638    3.720949   -1.225245
     40          1           0       -4.024203    3.906393   -0.501485
     41          1           0       -2.916475    4.683031   -1.643605
     42          1           0       -3.646570    3.127336   -2.043267
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2628788           0.1130728           0.1016644
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.5854631675 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.5484324178 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.5430288760 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.12D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.71D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999775    0.021108    0.000055   -0.002149 Ang=   2.43 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38384787.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   1512.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.18D-15 for   2538    116.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   1510.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.53D-14 for   3073   2567.
 Error on total polarization charges =  0.06442
 SCF Done:  E(RwB97XD) =  -8316.25178700     A.U. after   16 cycles
            NFock= 16  Conv=0.25D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.39
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000045245    0.000047026    0.000008591
      2        6          -0.000038794   -0.000066509   -0.000056051
      3        6           0.000014392    0.000025055    0.000044578
      4        6           0.000039403    0.000181900   -0.000082037
      5        6           0.000229772   -0.000285315    0.000036433
      6        6          -0.000167588   -0.000058975   -0.000176249
      7        1          -0.000027184   -0.000001621    0.000013306
      8        1           0.000006396    0.000015153    0.000008000
      9        1          -0.000003217    0.000012988   -0.000001444
     10        1           0.000108466    0.000118490    0.000062154
     11       53          -0.000117377   -0.000215884    0.000125144
     12        6          -0.000031230   -0.000221473    0.000018808
     13        8           0.000040965    0.000044524   -0.000010533
     14        8          -0.000276586    0.000038649   -0.000074144
     15        6          -0.000087160    0.000015694   -0.000116959
     16        6           0.000206263    0.000161320    0.000159691
     17        6           0.000028942   -0.000067309   -0.000023816
     18        6          -0.000002836    0.000063281   -0.000011414
     19        6          -0.000047719   -0.000005687   -0.000037727
     20        6          -0.000006447   -0.000016048    0.000012497
     21        1          -0.000029706   -0.000024146    0.000028835
     22        6           0.000015783   -0.000030369    0.000034935
     23        1           0.000003838   -0.000008795    0.000001017
     24        6          -0.000012712    0.000030172   -0.000007111
     25        1           0.000008451    0.000012480    0.000010129
     26        1           0.000002154    0.000012983   -0.000015405
     27        1           0.000003110    0.000002407    0.000002338
     28        6           0.000102274    0.000368820    0.000030047
     29        6          -0.000086892   -0.000018527    0.000402598
     30        6           0.000200673   -0.000189284   -0.000082219
     31        6          -0.000108781    0.000229229   -0.000131702
     32        6           0.000073345   -0.000194939    0.000395898
     33        6           0.000115949   -0.000075257   -0.000146529
     34        1          -0.000002908    0.000071047    0.000040796
     35        1           0.000073263    0.000231892    0.000126399
     36        1          -0.000016927   -0.000034049   -0.000050531
     37        1          -0.000018988   -0.000002677   -0.000038977
     38       16          -0.000212715   -0.000112289   -0.000320539
     39        6          -0.000102959   -0.000492095   -0.000046114
     40        1           0.000074935    0.000029481    0.000082011
     41        1           0.000107979   -0.000000157   -0.000124529
     42        1          -0.000012383    0.000408812   -0.000090178
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000492095 RMS     0.000128443

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002369643 RMS     0.000278013
 Search for a local minimum.
 Step number  55 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   20
                                                     21   23   25   26   27
                                                     29   30   31   32   33
                                                     34   35   36   37   38
                                                     39   40   41   42   43
                                                     44   45   46   47   48
                                                     49   50   51   52   53
                                                     54   55
 DE= -1.47D-05 DEPred=-1.19D-05 R= 1.23D+00
 TightC=F SS=  1.41D+00  RLast= 1.38D-01 DXNew= 1.4142D-01 4.1464D-01
 Trust test= 1.23D+00 RLast= 1.38D-01 DXMaxT set to 1.41D-01
 ITU=  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0
 ITU= -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1
 ITU=  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00010   0.00237   0.00579   0.00676   0.01359
     Eigenvalues ---    0.01454   0.01635   0.01679   0.01759   0.01772
     Eigenvalues ---    0.01799   0.01853   0.01948   0.02009   0.02099
     Eigenvalues ---    0.02127   0.02232   0.02286   0.02384   0.02415
     Eigenvalues ---    0.02468   0.02545   0.02608   0.02677   0.02735
     Eigenvalues ---    0.02817   0.02863   0.02909   0.02951   0.02971
     Eigenvalues ---    0.02994   0.03274   0.03993   0.05018   0.05659
     Eigenvalues ---    0.06805   0.07845   0.10539   0.10692   0.10789
     Eigenvalues ---    0.11168   0.11225   0.11373   0.11578   0.11769
     Eigenvalues ---    0.12100   0.12145   0.12231   0.12307   0.12357
     Eigenvalues ---    0.12475   0.12623   0.12838   0.13233   0.13680
     Eigenvalues ---    0.14787   0.15350   0.16962   0.17328   0.17819
     Eigenvalues ---    0.18729   0.18788   0.19184   0.19274   0.19363
     Eigenvalues ---    0.19450   0.19613   0.19633   0.20293   0.20416
     Eigenvalues ---    0.21825   0.22074   0.24130   0.24734   0.26101
     Eigenvalues ---    0.27785   0.28394   0.29522   0.30809   0.32020
     Eigenvalues ---    0.32747   0.33868   0.34157   0.34721   0.35697
     Eigenvalues ---    0.36020   0.36062   0.36103   0.36129   0.36171
     Eigenvalues ---    0.36242   0.36269   0.36301   0.36311   0.36445
     Eigenvalues ---    0.36486   0.37053   0.39093   0.39730   0.39860
     Eigenvalues ---    0.42266   0.42304   0.42536   0.42993   0.44001
     Eigenvalues ---    0.47232   0.47696   0.47792   0.47857   0.48026
     Eigenvalues ---    0.48454   0.51630   0.51700   0.51826   0.55318
     Eigenvalues ---    0.56418   0.66821   0.79746   0.97244   4.37305
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    55   54   53   52   51   50   49   48   47   46
 RFO step:  Lambda=-3.49010361D-05.
 DIIS inversion failure, remove point  10.
 RFO-DIIS uses    9 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:    0.07943    1.89604   -0.44330   -0.18349   -0.52740
                  RFO-DIIS coefs:   -0.50963    0.28371    0.75780   -0.35316    0.00000
 Iteration  1 RMS(Cart)=  0.01023760 RMS(Int)=  0.00007934
 Iteration  2 RMS(Cart)=  0.00008556 RMS(Int)=  0.00001661
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00001661
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62804  -0.00002  -0.00001   0.00000  -0.00001   2.62803
    R2        2.62679   0.00006   0.00009   0.00004   0.00012   2.62691
    R3        2.04940  -0.00000   0.00001   0.00001   0.00002   2.04942
    R4        2.62511  -0.00006  -0.00011  -0.00011  -0.00023   2.62488
    R5        2.04976  -0.00000   0.00001   0.00005   0.00006   2.04982
    R6        2.63691  -0.00001   0.00024  -0.00008   0.00015   2.63706
    R7        2.04859   0.00000   0.00002  -0.00002   0.00001   2.04859
    R8        2.63121   0.00026   0.00020  -0.00031  -0.00011   2.63110
    R9        2.89687   0.00012  -0.00012  -0.00007  -0.00019   2.89668
   R10        2.62493  -0.00014   0.00002  -0.00024  -0.00022   2.62471
   R11        4.06044  -0.00004   0.00137  -0.00225  -0.00088   4.05955
   R12        2.04614   0.00008  -0.00005  -0.00006  -0.00011   2.04602
   R13        4.03242   0.00035  -0.00219   0.00027  -0.00193   4.03050
   R14        2.37419   0.00002  -0.00015   0.00017   0.00002   2.37421
   R15        2.34752   0.00025   0.00014  -0.00003   0.00011   2.34763
   R16        2.53417   0.00043  -0.00041   0.00017  -0.00025   2.53392
   R17        2.83408  -0.00004  -0.00033  -0.00000  -0.00033   2.83375
   R18        3.41424   0.00002  -0.00075  -0.00089  -0.00164   3.41260
   R19        2.64422   0.00002  -0.00002  -0.00001  -0.00003   2.64418
   R20        2.64152  -0.00001  -0.00001  -0.00003  -0.00004   2.64148
   R21        2.62530  -0.00002   0.00000  -0.00003  -0.00003   2.62528
   R22        2.05006   0.00001   0.00000  -0.00001  -0.00001   2.05005
   R23        2.62941   0.00003  -0.00004   0.00004  -0.00000   2.62941
   R24        2.04937   0.00001   0.00002  -0.00001   0.00001   2.04939
   R25        2.63202  -0.00000  -0.00005   0.00008   0.00003   2.63205
   R26        2.05017   0.00002  -0.00001  -0.00001  -0.00001   2.05016
   R27        2.62764   0.00004   0.00006  -0.00010  -0.00004   2.62760
   R28        2.05021  -0.00000  -0.00002   0.00000  -0.00002   2.05020
   R29        2.04979   0.00000  -0.00001   0.00001  -0.00001   2.04978
   R30        2.63477   0.00014   0.00029   0.00038   0.00067   2.63544
   R31        2.62296  -0.00026  -0.00053  -0.00055  -0.00107   2.62189
   R32        2.04972  -0.00002   0.00010   0.00012   0.00021   2.04993
   R33        2.63280  -0.00016  -0.00034  -0.00033  -0.00067   2.63213
   R34        3.36579  -0.00023  -0.00030   0.00018  -0.00012   3.36567
   R35        2.62718   0.00011   0.00028   0.00047   0.00074   2.62792
   R36        2.05036  -0.00006  -0.00019  -0.00014  -0.00032   2.05004
   R37        2.63484  -0.00018  -0.00026  -0.00041  -0.00067   2.63416
   R38        2.05175  -0.00001   0.00003  -0.00007  -0.00004   2.05171
   R39        2.64057   0.00001   0.00016   0.00050   0.00066   2.64123
   R40        2.84363  -0.00006   0.00015  -0.00042  -0.00028   2.84335
   R41        2.05240   0.00003   0.00006   0.00005   0.00011   2.05251
   R42        2.06381   0.00000   0.00019  -0.00026  -0.00007   2.06375
   R43        2.06789   0.00001  -0.00037   0.00049   0.00012   2.06801
   R44        2.06754   0.00001   0.00011   0.00004   0.00015   2.06768
    A1        2.09116   0.00005   0.00018  -0.00003   0.00015   2.09130
    A2        2.10459  -0.00005  -0.00008   0.00003  -0.00004   2.10454
    A3        2.08743   0.00000  -0.00011   0.00000  -0.00010   2.08733
    A4        2.09391   0.00001  -0.00012   0.00015   0.00003   2.09395
    A5        2.09590  -0.00001   0.00006  -0.00014  -0.00008   2.09582
    A6        2.09331   0.00000   0.00006  -0.00002   0.00005   2.09336
    A7        2.11944   0.00001   0.00001  -0.00006  -0.00005   2.11938
    A8        2.10820   0.00000   0.00001  -0.00001   0.00000   2.10820
    A9        2.05553  -0.00001  -0.00001   0.00008   0.00006   2.05559
   A10        2.04593  -0.00003   0.00025  -0.00025  -0.00001   2.04592
   A11        2.08949  -0.00015  -0.00024  -0.00011  -0.00036   2.08913
   A12        2.14710   0.00018   0.00002   0.00036   0.00036   2.14746
   A13        2.13582  -0.00000  -0.00024   0.00059   0.00033   2.13616
   A14        2.11323  -0.00017  -0.00121  -0.00027  -0.00150   2.11173
   A15        2.03413   0.00017   0.00150  -0.00033   0.00114   2.03527
   A16        2.07911  -0.00003   0.00012  -0.00037  -0.00025   2.07886
   A17        2.09746   0.00002  -0.00079   0.00047  -0.00032   2.09714
   A18        2.10660   0.00002   0.00067  -0.00009   0.00058   2.10718
   A19        2.03381   0.00149   0.00105  -0.00062   0.00043   2.03424
   A20        2.00546  -0.00009  -0.00022   0.00020  -0.00002   2.00544
   A21        2.04400   0.00018   0.00006  -0.00042  -0.00036   2.04364
   A22        2.23339  -0.00008   0.00022   0.00021   0.00043   2.23382
   A23        2.19725   0.00237   0.00140  -0.00178  -0.00038   2.19686
   A24        2.01640  -0.00055   0.00029  -0.00002   0.00023   2.01663
   A25        2.31328   0.00109  -0.00171  -0.00018  -0.00192   2.31136
   A26        1.95346  -0.00054   0.00155   0.00020   0.00171   1.95516
   A27        2.11520  -0.00015  -0.00077  -0.00033  -0.00111   2.11409
   A28        2.09905   0.00011   0.00062   0.00021   0.00082   2.09987
   A29        2.06867   0.00005   0.00014   0.00013   0.00026   2.06893
   A30        2.10658   0.00000  -0.00004  -0.00004  -0.00008   2.10650
   A31        2.08772  -0.00003  -0.00006  -0.00021  -0.00027   2.08745
   A32        2.08883   0.00003   0.00010   0.00024   0.00034   2.08918
   A33        2.10789  -0.00005  -0.00016  -0.00009  -0.00025   2.10764
   A34        2.08012   0.00003   0.00028   0.00043   0.00071   2.08082
   A35        2.09515   0.00002  -0.00012  -0.00034  -0.00046   2.09469
   A36        2.09948  -0.00002  -0.00002  -0.00008  -0.00010   2.09938
   A37        2.08794   0.00001  -0.00004   0.00005   0.00001   2.08796
   A38        2.09577   0.00001   0.00006   0.00003   0.00009   2.09585
   A39        2.09797   0.00001   0.00009  -0.00001   0.00008   2.09806
   A40        2.08832   0.00001  -0.00002  -0.00006  -0.00009   2.08823
   A41        2.09687  -0.00001  -0.00006   0.00007   0.00000   2.09687
   A42        2.08564   0.00002  -0.00000   0.00009   0.00009   2.08573
   A43        2.09804  -0.00001  -0.00001  -0.00001  -0.00002   2.09802
   A44        2.09949  -0.00001   0.00002  -0.00008  -0.00007   2.09942
   A45        2.09360  -0.00003  -0.00025  -0.00006  -0.00032   2.09328
   A46        2.09752   0.00004  -0.00014  -0.00075  -0.00091   2.09661
   A47        2.09193  -0.00002   0.00044   0.00075   0.00116   2.09309
   A48        2.08194   0.00011   0.00047   0.00008   0.00053   2.08247
   A49        2.14880  -0.00037  -0.00173  -0.00021  -0.00199   2.14681
   A50        2.05108   0.00025   0.00128   0.00010   0.00134   2.05243
   A51        2.09731  -0.00012  -0.00026  -0.00004  -0.00031   2.09699
   A52        2.09745   0.00009   0.00009   0.00041   0.00047   2.09792
   A53        2.08814   0.00003   0.00033  -0.00040  -0.00010   2.08804
   A54        2.11625  -0.00003  -0.00020  -0.00007  -0.00027   2.11598
   A55        2.07904   0.00002   0.00015   0.00011   0.00024   2.07928
   A56        2.08766   0.00001   0.00013  -0.00008   0.00003   2.08769
   A57        2.05698   0.00014   0.00038   0.00004   0.00040   2.05739
   A58        2.12084   0.00011   0.00107   0.00142   0.00247   2.12331
   A59        2.10533  -0.00025  -0.00140  -0.00144  -0.00287   2.10246
   A60        2.12009  -0.00008  -0.00011   0.00003  -0.00008   2.12001
   A61        2.07814   0.00005   0.00049   0.00013   0.00062   2.07875
   A62        2.08496   0.00003  -0.00037  -0.00016  -0.00054   2.08443
   A63        1.84007   0.00064  -0.00168   0.00223   0.00055   1.84062
   A64        1.94181  -0.00006  -0.00073   0.00120   0.00047   1.94227
   A65        1.93965  -0.00026   0.00009  -0.00136  -0.00127   1.93837
   A66        1.93262   0.00043   0.00115   0.00026   0.00140   1.93402
   A67        1.88754   0.00009   0.00043   0.00000   0.00043   1.88797
   A68        1.88424   0.00005   0.00003   0.00113   0.00114   1.88538
   A69        1.87554  -0.00025  -0.00095  -0.00125  -0.00221   1.87333
    D1        0.02122  -0.00001  -0.00167   0.00028  -0.00138   0.01984
    D2       -3.13287  -0.00001  -0.00092   0.00030  -0.00062  -3.13350
    D3       -3.12414  -0.00001  -0.00156  -0.00038  -0.00194  -3.12608
    D4        0.00495  -0.00000  -0.00081  -0.00036  -0.00118   0.00377
    D5       -0.00167   0.00003  -0.00061  -0.00106  -0.00168  -0.00334
    D6        3.13449  -0.00005  -0.00022  -0.00011  -0.00034   3.13415
    D7       -3.13953   0.00003  -0.00072  -0.00041  -0.00113  -3.14066
    D8       -0.00337  -0.00005  -0.00033   0.00054   0.00021  -0.00316
    D9       -0.00541   0.00000   0.00085   0.00023   0.00108  -0.00433
   D10        3.12844  -0.00003   0.00151   0.00121   0.00272   3.13116
   D11       -3.13451  -0.00000   0.00010   0.00022   0.00032  -3.13419
   D12       -0.00066  -0.00003   0.00076   0.00120   0.00196   0.00130
   D13       -0.02905  -0.00001   0.00220   0.00004   0.00225  -0.02680
   D14        3.07445  -0.00013   0.00192   0.00010   0.00201   3.07646
   D15        3.12006   0.00002   0.00156  -0.00091   0.00066   3.12072
   D16       -0.05962  -0.00010   0.00127  -0.00085   0.00042  -0.05921
   D17        0.04960   0.00003  -0.00461  -0.00084  -0.00545   0.04416
   D18       -3.08825  -0.00006  -0.00104   0.00057  -0.00048  -3.08873
   D19       -3.05253   0.00016  -0.00429  -0.00089  -0.00518  -3.05771
   D20        0.09280   0.00007  -0.00073   0.00052  -0.00021   0.09258
   D21       -2.77804   0.00000   0.00357   0.00329   0.00686  -2.77118
   D22        0.33802  -0.00004   0.00535   0.00327   0.00861   0.34663
   D23        0.32315  -0.00013   0.00326   0.00334   0.00659   0.32975
   D24       -2.84398  -0.00017   0.00503   0.00331   0.00835  -2.83563
   D25       -0.03490  -0.00004   0.00387   0.00136   0.00523  -0.02967
   D26        3.11215   0.00004   0.00348   0.00041   0.00389   3.11605
   D27        3.10311   0.00005   0.00046   0.00001   0.00046   3.10358
   D28       -0.03302   0.00013   0.00008  -0.00094  -0.00088  -0.03389
   D29        2.57755   0.00059  -0.00370  -0.00146  -0.00515   2.57240
   D30       -0.56051   0.00051  -0.00033  -0.00013  -0.00046  -0.56097
   D31       -0.47285  -0.00010  -0.00090   0.00181   0.00091  -0.47194
   D32       -3.07992  -0.00072   0.00405  -0.00115   0.00288  -3.07704
   D33        0.07282  -0.00063   0.00212  -0.00117   0.00097   0.07379
   D34        2.25522   0.00007   0.00138  -0.00319  -0.00182   2.25340
   D35       -0.86139   0.00009   0.00285  -0.00328  -0.00044  -0.86183
   D36       -0.89523   0.00001   0.00285  -0.00318  -0.00032  -0.89555
   D37        2.27135   0.00002   0.00431  -0.00327   0.00106   2.27240
   D38       -0.87604  -0.00116  -0.00746   0.00225  -0.00521  -0.88125
   D39        2.27640  -0.00107  -0.00929   0.00223  -0.00707   2.26934
   D40       -3.09749   0.00001   0.00108  -0.00016   0.00090  -3.09659
   D41        0.03272   0.00003   0.00129  -0.00063   0.00064   0.03337
   D42        0.01955  -0.00000  -0.00037  -0.00007  -0.00044   0.01911
   D43       -3.13343   0.00001  -0.00016  -0.00055  -0.00070  -3.13413
   D44        3.10317  -0.00002  -0.00112   0.00041  -0.00073   3.10244
   D45       -0.04586  -0.00001  -0.00115  -0.00033  -0.00150  -0.04736
   D46       -0.01411  -0.00000   0.00030   0.00033   0.00063  -0.01347
   D47        3.12006   0.00001   0.00027  -0.00041  -0.00014   3.11992
   D48       -0.01347   0.00001   0.00025  -0.00030  -0.00006  -0.01353
   D49        3.12739   0.00001   0.00020  -0.00026  -0.00006   3.12733
   D50        3.13951  -0.00001   0.00004   0.00017   0.00021   3.13972
   D51       -0.00281  -0.00001  -0.00001   0.00022   0.00020  -0.00261
   D52        0.00254  -0.00000  -0.00010  -0.00022  -0.00033   0.00221
   D53        3.13624   0.00001  -0.00001  -0.00051  -0.00052   3.13572
   D54       -3.13156  -0.00001  -0.00008   0.00053   0.00045  -3.13111
   D55        0.00214   0.00001   0.00002   0.00024   0.00025   0.00240
   D56        0.00153  -0.00001  -0.00005   0.00042   0.00038   0.00191
   D57       -3.13364  -0.00001  -0.00005   0.00020   0.00015  -3.13349
   D58       -3.13933  -0.00001   0.00000   0.00038   0.00038  -3.13895
   D59        0.00869  -0.00000   0.00000   0.00015   0.00015   0.00884
   D60        0.00389   0.00001  -0.00003  -0.00016  -0.00019   0.00371
   D61        3.13906   0.00000  -0.00002   0.00007   0.00004   3.13910
   D62       -3.12977  -0.00001  -0.00012   0.00013   0.00001  -3.12976
   D63        0.00540  -0.00001  -0.00012   0.00036   0.00024   0.00564
   D64       -0.01468  -0.00010  -0.00223  -0.00274  -0.00498  -0.01966
   D65       -3.09859   0.00004  -0.00080  -0.00196  -0.00266  -3.10125
   D66       -3.13829  -0.00010  -0.00171   0.00100  -0.00075  -3.13903
   D67        0.06099   0.00005  -0.00028   0.00179   0.00158   0.06256
   D68        0.01782   0.00006  -0.00022   0.00116   0.00096   0.01878
   D69       -3.12521   0.00002  -0.00095   0.00240   0.00146  -3.12375
   D70        3.14148   0.00006  -0.00071  -0.00259  -0.00329   3.13819
   D71       -0.00155   0.00002  -0.00144  -0.00135  -0.00279  -0.00434
   D72       -0.00205   0.00009   0.00326   0.00198   0.00523   0.00317
   D73        3.11323   0.00019   0.00768   0.00036   0.00802   3.12124
   D74        3.08507  -0.00006   0.00160   0.00123   0.00292   3.08799
   D75       -0.08284   0.00003   0.00601  -0.00039   0.00571  -0.07713
   D76       -0.55796  -0.00015   0.00034  -0.00100  -0.00067  -0.55863
   D77        2.64036  -0.00000   0.00185  -0.00023   0.00163   2.64200
   D78        0.01629  -0.00005  -0.00188   0.00040  -0.00145   0.01483
   D79        3.13475  -0.00000   0.00043  -0.00211  -0.00167   3.13308
   D80       -3.09913  -0.00015  -0.00627   0.00200  -0.00424  -3.10337
   D81        0.01933  -0.00010  -0.00396  -0.00051  -0.00446   0.01487
   D82       -0.01323   0.00001  -0.00055  -0.00197  -0.00254  -0.01577
   D83        3.11956   0.00008  -0.00334   0.00066  -0.00268   3.11688
   D84       -3.13158  -0.00003  -0.00287   0.00055  -0.00232  -3.13390
   D85        0.00120   0.00004  -0.00566   0.00318  -0.00246  -0.00126
   D86       -0.00383  -0.00002   0.00160   0.00119   0.00278  -0.00105
   D87        3.13920   0.00003   0.00233  -0.00006   0.00228   3.14148
   D88       -3.13670  -0.00009   0.00434  -0.00143   0.00290  -3.13381
   D89        0.00633  -0.00005   0.00506  -0.00268   0.00239   0.00873
   D90       -0.00250   0.00007  -0.02020  -0.00069  -0.02088  -0.02338
   D91        2.10196  -0.00004  -0.02009  -0.00080  -0.02088   2.08108
   D92       -2.09804  -0.00024  -0.02049  -0.00309  -0.02357  -2.12161
   D93        3.13005   0.00015  -0.02302   0.00202  -0.02101   3.10904
   D94       -1.04868   0.00004  -0.02291   0.00191  -0.02101  -1.06969
   D95        1.03451  -0.00016  -0.02331  -0.00038  -0.02370   1.01081
         Item               Value     Threshold  Converged?
 Maximum Force            0.002370     0.000450     NO 
 RMS     Force            0.000278     0.000300     YES
 Maximum Displacement     0.050793     0.001800     NO 
 RMS     Displacement     0.010239     0.001200     NO 
 Predicted change in Energy=-3.911814D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.389519   -2.921697    2.181522
      2          6           0       -2.740736   -2.613288    2.296097
      3          6           0       -3.390705   -1.948305    1.264236
      4          6           0       -2.715836   -1.571456    0.102392
      5          6           0       -1.355577   -1.860482    0.033780
      6          6           0       -0.687818   -2.541855    1.043225
      7          1           0       -0.875699   -3.453301    2.974959
      8          1           0       -3.290558   -2.901042    3.185761
      9          1           0       -4.445827   -1.709883    1.335481
     10          1           0        0.365914   -2.773100    0.951384
     11         53           0       -0.178592   -1.248875   -1.656045
     12          6           0       -3.490046   -0.916240   -1.046930
     13          8           0       -2.932679   -0.990740   -2.170442
     14          8           0       -4.588242   -0.405445   -0.770538
     15          6           0        1.859136   -0.751997   -1.268988
     16          6           0        2.349390   -0.294387   -0.107852
     17          6           0        3.805654    0.063221   -0.116915
     18          6           0        4.248773    1.303907    0.354488
     19          6           0        4.748814   -0.832080   -0.629518
     20          6           0        5.593625    1.646768    0.292836
     21          1           0        3.532425    2.009144    0.762362
     22          6           0        6.096715   -0.491307   -0.685119
     23          1           0        4.420237   -1.804667   -0.979129
     24          6           0        6.524087    0.749801   -0.226428
     25          1           0        5.916373    2.618614    0.651095
     26          1           0        6.814075   -1.202195   -1.081452
     27          1           0        7.574859    1.015879   -0.267041
     28          6           0        0.022608    1.848950    0.156243
     29          6           0        0.123365    0.926213    1.197089
     30          6           0       -0.941249    0.778518    2.083009
     31          6           0       -2.092364    1.542654    1.925211
     32          6           0       -2.217203    2.453799    0.877691
     33          6           0       -1.139216    2.590798   -0.001328
     34          1           0        0.842859    1.972993   -0.542717
     35          1           0       -0.885830    0.051668    2.886430
     36          1           0       -2.915353    1.408431    2.620524
     37          1           0       -1.209480    3.293521   -0.826526
     38         16           0        1.596026   -0.024973    1.511105
     39          6           0       -3.470452    3.262561    0.679697
     40          1           0       -4.224937    3.014428    1.429256
     41          1           0       -3.261496    4.334620    0.747641
     42          1           0       -3.901165    3.076382   -0.308754
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390695   0.000000
     3  C    2.407001   1.389028   0.000000
     4  C    2.811593   2.428657   1.395473   0.000000
     5  C    2.395856   2.757437   2.379807   1.392318   0.000000
     6  C    1.390102   2.406088   2.776102   2.437150   1.388938
     7  H    1.084507   2.155188   3.393647   3.896035   3.379036
     8  H    2.150087   1.084716   2.147091   3.406651   3.842122
     9  H    3.394893   2.155518   1.084068   2.128976   3.356598
    10  H    2.148689   3.388962   3.858801   3.414955   2.153694
    11  I    4.357935   4.903634   4.397148   3.103831   2.148224
    12  C    4.342462   3.823253   2.533084   1.532857   2.572059
    13  O    5.004951   4.755994   3.594959   2.355849   2.846454
    14  O    5.027725   4.206198   2.820428   2.372233   3.635132
    15  C    5.212234   6.110078   5.950564   4.845882   3.641473
    16  C    5.111109   6.088156   6.129173   5.227965   4.024859
    17  C    6.417349   7.472720   7.598776   6.726819   5.510140
    18  C    7.279019   8.244240   8.352613   7.539034   6.443985
    19  C    7.067360   8.235610   8.431135   7.536801   6.225846
    20  C    8.555834   9.571974   9.725551   8.912933   7.788409
    21  H    7.110045   7.941773   7.990182   7.231668   6.276734
    22  C    8.376641   9.565092   9.794589   8.913358   7.611051
    23  H    6.707513   7.915839   8.127984   7.221330   5.864224
    24  C    9.050043  10.174008  10.382917   9.532709   8.304841
    25  H    9.295876  10.248139  10.385297   9.611077   8.562980
    26  H    8.994590  10.231981  10.497451   9.610258   8.271656
    27  H   10.092574  11.231742  11.461885  10.617400   9.387046
    28  C    5.371679   5.668034   5.224701   4.381912   3.959075
    29  C    4.250216   4.683904   4.540490   3.936721   3.362473
    30  C    3.728571   3.845505   3.755768   3.548857   3.366798
    31  C    4.526601   4.222534   3.782774   3.661839   3.962537
    32  C    5.592941   5.287847   4.572203   4.129455   4.479688
    33  C    5.934231   5.909783   5.222482   4.452061   4.456674
    34  H    6.030172   6.475723   6.046877   5.063950   4.456568
    35  H    3.097015   3.300175   3.592465   3.705985   3.466207
    36  H    4.612039   4.038559   3.651459   3.906471   4.450835
    37  H    6.907221   6.854627   6.050270   5.176871   5.227353
    38  S    4.213544   5.111075   5.350480   4.792518   3.776710
    39  C    6.695581   6.137657   5.244156   4.926504   5.579917
    40  H    6.621411   5.884339   5.035067   5.006824   5.826262
    41  H    7.629840   7.137390   6.305452   5.966224   6.520845
    42  H    6.963246   6.364289   5.289834   4.814191   5.565067
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144208   0.000000
     8  H    3.390240   2.486156   0.000000
     9  H    3.860080   4.298047   2.485366   0.000000
    10  H    1.082710   2.469642   4.287026   4.942753   0.000000
    11  I    3.035979   5.176065   5.988078   5.231735   3.068947
    12  C    3.855367   5.426516   4.679200   2.686869   4.723305
    13  O    4.215805   6.063870   5.697916   3.885650   4.878865
    14  O    4.802842   6.091071   4.854307   2.481362   5.754517
    15  C    3.877744   5.726033   7.140206   6.888640   3.353300
    16  C    3.949775   5.466595   7.032179   7.089556   3.346666
    17  C    5.321996   6.621229   8.369632   8.563894   4.584516
    18  C    6.295568   7.467135   9.085109   9.254261   5.661701
    19  C    5.939560   7.176225   9.136107   9.443155   5.047437
    20  C    7.587106   8.663523  10.391357  10.636955   6.877345
    21  H    6.212965   7.359717   8.748479   8.821118   5.738674
    22  C    7.295328   8.413331  10.436064  10.803376   6.381755
    23  H    5.543067   6.811736   8.832027   9.163705   4.593722
    24  C    8.028612   9.092402  11.013580  11.350270   7.191743
    25  H    8.390444   9.402166  11.029901  11.250754   7.743923
    26  H    7.911217   8.980789  11.099496  11.527563   6.941106
    27  H    9.090991  10.094358  12.054933  12.429592   8.234672
    28  C    4.535484   6.071736   6.535861   5.832907   4.702494
    29  C    3.564995   4.831055   5.500688   5.276900   3.715389
    30  C    3.488589   4.325293   4.502719   4.362684   3.950094
    31  C    4.408385   5.248029   4.771907   4.057779   5.061344
    32  C    5.227138   6.410303   5.929047   4.744743   5.830814
    33  C    5.257279   6.742318   6.704187   5.587181   5.651945
    34  H    5.024145   6.691199   7.398844   6.712779   4.998521
    35  H    3.187942   3.506101   3.819792   4.264045   3.645625
    36  H    4.801514   5.284150   4.362548   3.703723   5.571170
    37  H    6.149773   7.751277   7.668243   6.338949   6.515115
    38  S    3.430678   4.472776   5.912271   6.274850   3.062461
    39  C    6.447204   7.556703   6.656029   5.109462   7.156865
    40  H    6.597917   7.445677   6.241087   4.730402   7.402685
    41  H    7.348272   8.444210   7.635449   6.187424   7.982437
    42  H    6.611961   7.910307   6.950832   5.090039   7.349309
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.383400   0.000000
    13  O    2.813581   1.256379   0.000000
    14  O    4.576081   1.242312   2.245705   0.000000
    15  C    2.132847   5.356308   4.881712   6.475897   0.000000
    16  C    3.114263   5.947065   5.713094   6.970095   1.340892
    17  C    4.468190   7.419670   7.122706   8.432340   2.404326
    18  C    5.491856   8.172046   7.950719   9.070854   3.545811
    19  C    5.050425   8.249856   7.836131   9.347861   2.960671
    20  C    6.745470   9.532946   9.258620  10.440917   4.705292
    21  H    5.498638   7.819623   7.707024   8.609603   3.814469
    22  C    6.395004   9.602992   9.164364  10.685643   4.285550
    23  H    4.681489   7.960306   7.493135   9.118883   2.784128
    24  C    7.138936  10.184880   9.810154  11.185460   5.010399
    25  H    7.578189  10.191133   9.964649  11.023290   5.613279
    26  H    7.016390  10.308146   9.809681  11.434348   4.978883
    27  H    8.196001  11.259371  10.865442  12.256211   6.066199
    28  C    3.594633   4.629540   4.712858   5.215473   3.488415
    29  C    3.600355   4.635406   4.935016   5.276752   3.451207
    30  C    4.321168   4.377795   5.018757   4.779651   4.628231
    31  C    4.927530   4.102840   4.888618   4.158312   5.575185
    32  C    4.928036   4.084293   4.654876   4.063713   5.612655
    33  C    4.289985   4.349598   4.555105   4.633027   4.665978
    34  H    3.558551   5.232204   5.068322   5.933441   2.997642
    35  H    4.777622   4.815611   5.554112   5.224004   5.044623
    36  H    5.730634   4.380020   5.358141   4.193805   6.526216
    37  H    4.731193   4.792874   4.809410   5.010141   5.096900
    38  S    3.831192   5.762467   5.915713   6.602713   2.885603
    39  C    6.053518   4.521503   5.148112   4.099622   6.951155
    40  H    6.638354   4.703372   5.537972   4.082477   7.647380
    41  H    6.815968   5.553760   6.081348   5.151052   7.494087
    42  H    5.863496   4.081047   4.576607   3.578887   6.982808
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499557   0.000000
    18  C    2.525066   1.399241   0.000000
    19  C    2.513659   1.397811   2.404318   0.000000
    20  C    3.801801   2.423295   1.389238   2.776532   0.000000
    21  H    2.731867   2.152765   1.084838   3.389614   2.144834
    22  C    3.796638   2.424730   2.778212   1.391422   2.404342
    23  H    2.707116   2.147121   3.386910   1.084489   3.860976
    24  C    4.304938   2.805934   2.412789   2.411727   1.392819
    25  H    4.667434   3.402207   2.144137   3.861405   1.084896
    26  H    4.658909   3.403264   3.863062   2.146284   3.390392
    27  H    5.389589   3.890630   3.395896   3.396009   2.153317
    28  C    3.174516   4.192240   4.265775   5.490205   5.576357
    29  C    2.854456   4.003825   4.227484   5.274738   5.591119
    30  C    4.096254   5.280568   5.495466   6.506046   6.831043
    31  C    5.218931   6.414485   6.537139   7.679044   7.858111
    32  C    5.420109   6.555830   6.588234   7.848188   7.874159
    33  C    4.528356   5.554615   5.550956   6.839562   6.805062
    34  H    2.756765   3.550590   3.585095   4.809620   4.834702
    35  H    4.421779   5.570479   5.860289   6.700158   7.159219
    36  H    6.169371   7.380724   7.514688   8.621027   8.824830
    37  H    5.104422   6.007492   5.928396   7.249873   7.088512
    38  S    1.805869   2.746030   3.184454   3.895351   4.501077
    39  C    6.866052   7.988247   7.970478   9.275583   9.215093
    40  H    7.518825   8.694289   8.711186   9.978094   9.978281
    41  H    7.324043   8.302826   8.108263   9.631013   9.265234
    42  H    7.104356   8.277137   8.366782   9.497425   9.620641
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863035   0.000000
    23  H    4.285575   2.149868   0.000000
    24  C    3.393183   1.390465   3.393826   0.000000
    25  H    2.463137   3.389631   4.945853   2.152167   0.000000
    26  H    4.947886   1.084918   2.470608   2.150685   4.290241
    27  H    4.288067   2.152048   4.291176   1.084697   2.482400
    28  C    3.565369   6.563495   5.828990   6.604831   5.964371
    29  C    3.603251   6.421291   5.536853   6.559479   6.059808
    30  C    4.824138   7.668632   6.692911   7.814446   7.243156
    31  C    5.762645   8.832431   7.877418   8.916356   8.180521
    32  C    5.767949   8.957525   8.101723   8.974009   8.138401
    33  C    4.769253   7.894659   7.154280   7.884552   7.085744
    34  H    2.989700   5.804830   5.220996   5.820017   5.251910
    35  H    5.278670   7.861725   6.822234   8.067475   7.606307
    36  H    6.737022   9.785379   8.780226   9.881395   9.129215
    37  H    5.163318   8.229545   7.596612   8.163253   7.308669
    38  S    2.906525   5.029619   4.164702   5.282527   5.137467
    39  C    7.114645  10.367494   9.523207  10.345330   9.408931
    40  H    7.850606  11.103930  10.186414  11.109066  10.178820
    41  H    7.180907  10.626311   9.984067  10.466966   9.337413
    42  H    7.585812  10.622036   9.670562  10.682024   9.874964
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482319   0.000000
    28  C    7.547543   7.609840   0.000000
    29  C    7.381563   7.594503   1.394617   0.000000
    30  C    8.607095   8.837600   2.405675   1.392864   0.000000
    31  C    9.792797   9.926664   2.774198   2.412388   1.390637
    32  C    9.938235   9.963057   2.429626   2.813146   2.426400
    33  C    8.877404   8.859237   1.387445   2.408559   2.769118
    34  H    6.784356   6.805284   1.084778   2.154146   3.391791
    35  H    8.752417   9.080603   3.392551   2.153411   1.084835
    36  H   10.732277  10.887455   3.859838   3.390060   2.140747
    37  H    9.200755   9.092045   2.137911   3.387572   3.855202
    38  S    5.944346   6.323893   2.796941   1.781036   2.722211
    39  C   11.349326  11.311180   3.804441   4.317608   3.812692
    40  H   12.080702  12.087465   4.584816   4.829314   4.026077
    41  H   11.641264  11.378498   4.160967   4.824575   4.451137
    42  H   11.563722  11.659612   4.137488   4.804959   4.445426
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393939   0.000000
    33  C    2.391370   1.397677   0.000000
    34  H    3.858937   3.407743   2.145555   0.000000
    35  H    2.145392   3.402619   3.853639   4.294055   0.000000
    36  H    1.085719   2.148877   3.380350   4.944591   2.455702
    37  H    3.378916   2.150580   1.086143   2.456916   4.939676
    38  S    4.029039   4.591974   4.075691   2.962652   2.838486
    39  C    2.531504   1.504637   2.519865   4.664969   4.675444
    40  H    2.638173   2.156276   3.427493   5.536770   4.695842
    41  H    3.247863   2.155215   2.847094   4.907956   5.344332
    42  H    3.258018   2.151974   2.821111   4.876266   5.333885
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283190   0.000000
    38  S    4.861892   4.934347   0.000000
    39  C    2.740939   2.716921   6.096582   0.000000
    40  H    2.390263   3.776166   6.567211   1.092088   0.000000
    41  H    3.491431   2.787949   6.571487   1.094345   1.770798
    42  H    3.512058   2.749619   6.568819   1.094171   1.768996
                   41         42
    41  H    0.000000
    42  H    1.763040   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.829915   -1.264358    3.023245
      2          6           0       -3.148275   -0.848401    2.871789
      3          6           0       -3.678325   -0.671173    1.600161
      4          6           0       -2.913485   -0.896911    0.454994
      5          6           0       -1.586489   -1.275688    0.639815
      6          6           0       -1.039268   -1.478714    1.900163
      7          1           0       -1.410383   -1.419667    4.011186
      8          1           0       -3.766711   -0.672630    3.745432
      9          1           0       -4.707131   -0.356629    1.466661
     10          1           0       -0.010127   -1.795930    2.011976
     11         53           0       -0.273590   -1.560259   -1.036545
     12          6           0       -3.562218   -0.772485   -0.928231
     13          8           0       -2.960402   -1.376361   -1.851074
     14          8           0       -4.617143   -0.120519   -1.001802
     15          6           0        1.781636   -1.079267   -0.730396
     16          6           0        2.256900   -0.185998    0.149483
     17          6           0        3.739938    0.032748    0.111781
     18          6           0        4.279152    1.321120    0.026794
     19          6           0        4.614575   -1.057466    0.129577
     20          6           0        5.652583    1.510660   -0.061201
     21          1           0        3.616418    2.179953    0.018762
     22          6           0        5.990535   -0.867298    0.048178
     23          1           0        4.209577   -2.059805    0.215660
     24          6           0        6.514763    0.416832   -0.049738
     25          1           0        6.051291    2.516575   -0.139735
     26          1           0        6.653154   -1.726103    0.069099
     27          1           0        7.587316    0.566676   -0.110939
     28          6           0        0.141845    1.999571   -0.760122
     29          6           0        0.100236    1.632602    0.584705
     30          6           0       -1.015930    1.965879    1.348360
     31          6           0       -2.077250    2.654164    0.770662
     32          6           0       -2.060389    3.009406   -0.577145
     33          6           0       -0.932320    2.668767   -1.328760
     34          1           0        1.003626    1.744643   -1.367647
     35          1           0       -1.071701    1.671068    2.390877
     36          1           0       -2.942574    2.898559    1.379161
     37          1           0       -0.892607    2.933320   -2.381443
     38         16           0        1.455109    0.825574    1.412422
     39          6           0       -3.216867    3.726402   -1.219335
     40          1           0       -4.027958    3.888712   -0.506282
     41          1           0       -2.907167    4.700030   -1.611414
     42          1           0       -3.614755    3.148455   -2.058902
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2627312           0.1132135           0.1017884
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3364.4542423271 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3364.4171808922 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3364.4117813433 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.13D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.70D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999997   -0.002522    0.000400    0.000259 Ang=  -0.29 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38406252.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.44D-15 for   2548.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.61D-15 for    907    256.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.99D-15 for   2548.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.69D-14 for   2883   2562.
 Error on total polarization charges =  0.06442
 SCF Done:  E(RwB97XD) =  -8316.25178492     A.U. after   14 cycles
            NFock= 14  Conv=0.40D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.39
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000019018    0.000080317    0.000020916
      2        6          -0.000014333   -0.000116648    0.000014444
      3        6           0.000016473    0.000163728   -0.000009380
      4        6          -0.000123530   -0.000110591    0.000009053
      5        6           0.000180557    0.000116035    0.000095744
      6        6          -0.000282115   -0.000332480   -0.000143653
      7        1          -0.000033282   -0.000005324    0.000006110
      8        1           0.000017918    0.000033917   -0.000002210
      9        1          -0.000008517   -0.000014465   -0.000001899
     10        1           0.000121855    0.000099068    0.000005148
     11       53          -0.000102228   -0.000281208   -0.000039960
     12        6           0.000024575   -0.000015763    0.000106729
     13        8          -0.000054125   -0.000007832   -0.000015738
     14        8          -0.000357671   -0.000172268   -0.000288905
     15        6           0.000064075    0.000003900   -0.000279291
     16        6           0.000123291    0.000142244   -0.000013198
     17        6          -0.000007661   -0.000000147   -0.000019370
     18        6           0.000069329    0.000019790   -0.000028508
     19        6          -0.000027389   -0.000017557    0.000037746
     20        6          -0.000016769   -0.000018943    0.000025197
     21        1           0.000000907   -0.000001615    0.000043978
     22        6           0.000024512   -0.000032257    0.000048323
     23        1          -0.000064448    0.000017967   -0.000007529
     24        6           0.000005284    0.000055483   -0.000022462
     25        1           0.000020097    0.000013627    0.000012896
     26        1           0.000008620    0.000013560   -0.000022635
     27        1           0.000006373    0.000006126    0.000003873
     28        6           0.000168493   -0.000160511   -0.000013517
     29        6           0.000264030    0.000355747    0.000206740
     30        6           0.000047150    0.000088689   -0.000016730
     31        6          -0.000044860    0.000148736   -0.000067867
     32        6           0.000274251   -0.000005328   -0.000161614
     33        6          -0.000086684    0.000029543   -0.000069666
     34        1          -0.000071437    0.000178721    0.000088070
     35        1           0.000003601   -0.000015710    0.000064430
     36        1          -0.000019392   -0.000060115   -0.000035412
     37        1          -0.000001412   -0.000067818   -0.000042628
     38       16          -0.000118167   -0.000157104    0.000265940
     39        6          -0.000172455   -0.000287204    0.000071952
     40        1           0.000034773    0.000066527    0.000083693
     41        1           0.000055114    0.000050840    0.000041761
     42        1           0.000056181    0.000196321    0.000049432
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000357671 RMS     0.000114773

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004141045 RMS     0.000462814
 Search for a local minimum.
 Step number  56 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   20
                                                     21   23   25   26   27
                                                     29   30   31   32   33
                                                     34   35   36   37   38
                                                     39   40   41   42   43
                                                     44   45   46   47   48
                                                     49   50   51   52   53
                                                     54   55   56
 DE=  2.07D-06 DEPred=-3.91D-07 R=-5.30D+00
 Trust test=-5.30D+00 RLast= 6.09D-02 DXMaxT set to 7.07D-02
 ITU= -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1
 ITU=  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1
 ITU= -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00007   0.00237   0.00616   0.00771   0.01310
     Eigenvalues ---    0.01444   0.01649   0.01663   0.01760   0.01792
     Eigenvalues ---    0.01798   0.01821   0.01869   0.02014   0.02077
     Eigenvalues ---    0.02119   0.02261   0.02329   0.02388   0.02413
     Eigenvalues ---    0.02464   0.02547   0.02595   0.02672   0.02730
     Eigenvalues ---    0.02806   0.02855   0.02909   0.02948   0.02973
     Eigenvalues ---    0.03015   0.03267   0.03960   0.05095   0.05664
     Eigenvalues ---    0.06549   0.07708   0.10537   0.10695   0.10906
     Eigenvalues ---    0.11160   0.11221   0.11411   0.11603   0.11770
     Eigenvalues ---    0.12108   0.12170   0.12231   0.12322   0.12367
     Eigenvalues ---    0.12475   0.12584   0.12770   0.13397   0.14322
     Eigenvalues ---    0.14918   0.15931   0.16964   0.17432   0.17634
     Eigenvalues ---    0.18718   0.18813   0.19240   0.19337   0.19440
     Eigenvalues ---    0.19542   0.19666   0.19720   0.20314   0.20626
     Eigenvalues ---    0.21739   0.22047   0.24474   0.25019   0.26028
     Eigenvalues ---    0.27684   0.28587   0.29661   0.31524   0.32170
     Eigenvalues ---    0.32785   0.33753   0.34182   0.34701   0.35766
     Eigenvalues ---    0.36018   0.36061   0.36107   0.36150   0.36169
     Eigenvalues ---    0.36242   0.36271   0.36312   0.36319   0.36452
     Eigenvalues ---    0.36488   0.37396   0.39280   0.39657   0.39970
     Eigenvalues ---    0.42247   0.42354   0.42576   0.43054   0.43803
     Eigenvalues ---    0.47362   0.47621   0.47790   0.47847   0.48034
     Eigenvalues ---    0.48462   0.51693   0.51776   0.52104   0.55289
     Eigenvalues ---    0.59447   0.69897   0.80300   0.99896   3.39178
 Eigenvalue     1 is   6.82D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.41425  -0.40990  -0.40409  -0.39842  -0.39406
                          D93       D77       D76       D31       D29
   1                   -0.38826   0.08954   0.08466   0.05871  -0.05360
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    56   55   54   53   52   51   50   49   48   47
 RFO step:  Lambda=-4.31519937D-05.
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.46329    0.53671    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.03193348 RMS(Int)=  0.00079557
 Iteration  2 RMS(Cart)=  0.00086094 RMS(Int)=  0.00000126
 Iteration  3 RMS(Cart)=  0.00000104 RMS(Int)=  0.00000100
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000100
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62803  -0.00002   0.00001   0.00006   0.00007   2.62810
    R2        2.62691   0.00002  -0.00007  -0.00007  -0.00013   2.62678
    R3        2.04942  -0.00001  -0.00001  -0.00000  -0.00001   2.04941
    R4        2.62488   0.00003   0.00012  -0.00005   0.00007   2.62495
    R5        2.04982  -0.00002  -0.00003   0.00001  -0.00002   2.04980
    R6        2.63706  -0.00003  -0.00008   0.00012   0.00003   2.63710
    R7        2.04859   0.00000  -0.00000   0.00005   0.00005   2.04864
    R8        2.63110   0.00044   0.00006   0.00026   0.00032   2.63142
    R9        2.89668   0.00026   0.00010   0.00008   0.00018   2.89686
   R10        2.62471  -0.00006   0.00012   0.00027   0.00039   2.62510
   R11        4.05955   0.00020   0.00047   0.00205   0.00252   4.06208
   R12        2.04602   0.00010   0.00006  -0.00014  -0.00008   2.04594
   R13        4.03050   0.00073   0.00103  -0.00222  -0.00119   4.02931
   R14        2.37421  -0.00001  -0.00001  -0.00020  -0.00022   2.37400
   R15        2.34763   0.00018  -0.00006   0.00013   0.00008   2.34770
   R16        2.53392   0.00083   0.00013  -0.00063  -0.00050   2.53342
   R17        2.83375   0.00003   0.00018   0.00022   0.00040   2.83415
   R18        3.41260   0.00033   0.00088  -0.00013   0.00075   3.41335
   R19        2.64418   0.00006   0.00002   0.00003   0.00005   2.64423
   R20        2.64148  -0.00006   0.00002   0.00006   0.00008   2.64156
   R21        2.62528  -0.00001   0.00001   0.00004   0.00005   2.62533
   R22        2.05005   0.00002   0.00001  -0.00001  -0.00001   2.05004
   R23        2.62941   0.00006   0.00000  -0.00006  -0.00006   2.62935
   R24        2.04939   0.00001  -0.00001   0.00000  -0.00001   2.04938
   R25        2.63205  -0.00001  -0.00002  -0.00010  -0.00012   2.63193
   R26        2.05016   0.00002   0.00001   0.00001   0.00001   2.05017
   R27        2.62760   0.00005   0.00002   0.00009   0.00011   2.62771
   R28        2.05020   0.00000   0.00001  -0.00001   0.00000   2.05020
   R29        2.04978   0.00001   0.00000  -0.00000   0.00000   2.04978
   R30        2.63544   0.00005  -0.00036  -0.00017  -0.00053   2.63491
   R31        2.62189   0.00004   0.00057   0.00032   0.00090   2.62279
   R32        2.04993  -0.00009  -0.00012  -0.00005  -0.00017   2.04976
   R33        2.63213  -0.00010   0.00036   0.00017   0.00053   2.63266
   R34        3.36567  -0.00018   0.00006  -0.00024  -0.00018   3.36549
   R35        2.62792  -0.00007  -0.00040  -0.00039  -0.00079   2.62713
   R36        2.05004   0.00006   0.00017  -0.00007   0.00010   2.05014
   R37        2.63416  -0.00012   0.00036   0.00026   0.00062   2.63479
   R38        2.05171   0.00000   0.00002   0.00002   0.00004   2.05175
   R39        2.64123  -0.00006  -0.00035  -0.00034  -0.00070   2.64053
   R40        2.84335   0.00000   0.00015   0.00002   0.00017   2.84352
   R41        2.05251  -0.00001  -0.00006   0.00001  -0.00005   2.05246
   R42        2.06375   0.00002   0.00004   0.00003   0.00006   2.06381
   R43        2.06801   0.00006  -0.00006   0.00063   0.00056   2.06858
   R44        2.06768  -0.00010  -0.00008  -0.00065  -0.00073   2.06695
    A1        2.09130   0.00004  -0.00008   0.00013   0.00005   2.09135
    A2        2.10454  -0.00005   0.00002  -0.00014  -0.00012   2.10443
    A3        2.08733   0.00001   0.00006   0.00001   0.00006   2.08739
    A4        2.09395   0.00001  -0.00002  -0.00008  -0.00010   2.09385
    A5        2.09582  -0.00001   0.00004   0.00008   0.00012   2.09594
    A6        2.09336  -0.00000  -0.00003   0.00000  -0.00002   2.09333
    A7        2.11938   0.00002   0.00003  -0.00002   0.00001   2.11939
    A8        2.10820  -0.00002  -0.00000   0.00014   0.00014   2.10834
    A9        2.05559  -0.00000  -0.00003  -0.00012  -0.00016   2.05543
   A10        2.04592  -0.00003   0.00001   0.00015   0.00015   2.04607
   A11        2.08913  -0.00014   0.00019   0.00009   0.00028   2.08941
   A12        2.14746   0.00016  -0.00019  -0.00020  -0.00039   2.14707
   A13        2.13616  -0.00010  -0.00018  -0.00033  -0.00051   2.13565
   A14        2.11173   0.00009   0.00081  -0.00059   0.00022   2.11195
   A15        2.03527   0.00001  -0.00061   0.00090   0.00029   2.03556
   A16        2.07886   0.00004   0.00014   0.00008   0.00021   2.07907
   A17        2.09714   0.00002   0.00017  -0.00086  -0.00069   2.09645
   A18        2.10718  -0.00007  -0.00031   0.00079   0.00048   2.10765
   A19        2.03424   0.00239  -0.00023   0.00685   0.00662   2.04086
   A20        2.00544  -0.00014   0.00001  -0.00030  -0.00028   2.00515
   A21        2.04364   0.00038   0.00019  -0.00003   0.00016   2.04380
   A22        2.23382  -0.00025  -0.00023   0.00032   0.00009   2.23391
   A23        2.19686   0.00414   0.00021   0.00494   0.00515   2.20201
   A24        2.01663  -0.00106  -0.00012  -0.00071  -0.00083   2.01580
   A25        2.31136   0.00218   0.00103   0.00042   0.00146   2.31281
   A26        1.95516  -0.00111  -0.00092   0.00030  -0.00062   1.95454
   A27        2.11409   0.00007   0.00060  -0.00019   0.00041   2.11450
   A28        2.09987  -0.00006  -0.00044   0.00024  -0.00020   2.09967
   A29        2.06893  -0.00001  -0.00014  -0.00007  -0.00021   2.06872
   A30        2.10650   0.00002   0.00004   0.00005   0.00009   2.10659
   A31        2.08745  -0.00000   0.00015   0.00009   0.00023   2.08768
   A32        2.08918  -0.00002  -0.00018  -0.00013  -0.00032   2.08886
   A33        2.10764  -0.00000   0.00013  -0.00001   0.00013   2.10777
   A34        2.08082  -0.00006  -0.00038  -0.00003  -0.00041   2.08041
   A35        2.09469   0.00007   0.00025   0.00004   0.00029   2.09498
   A36        2.09938  -0.00001   0.00005   0.00002   0.00007   2.09945
   A37        2.08796   0.00002  -0.00001  -0.00006  -0.00007   2.08789
   A38        2.09585  -0.00001  -0.00005   0.00004  -0.00001   2.09585
   A39        2.09806   0.00000  -0.00004   0.00007   0.00002   2.09808
   A40        2.08823   0.00001   0.00005  -0.00003   0.00001   2.08824
   A41        2.09687  -0.00001  -0.00000  -0.00003  -0.00003   2.09684
   A42        2.08573  -0.00001  -0.00005  -0.00006  -0.00010   2.08562
   A43        2.09802  -0.00000   0.00001   0.00003   0.00004   2.09805
   A44        2.09942   0.00001   0.00004   0.00003   0.00007   2.09949
   A45        2.09328   0.00000   0.00017  -0.00008   0.00009   2.09337
   A46        2.09661   0.00012   0.00049   0.00044   0.00093   2.09754
   A47        2.09309  -0.00012  -0.00062  -0.00036  -0.00098   2.09210
   A48        2.08247   0.00003  -0.00029   0.00005  -0.00024   2.08223
   A49        2.14681  -0.00007   0.00107   0.00092   0.00199   2.14879
   A50        2.05243   0.00003  -0.00072  -0.00093  -0.00166   2.05077
   A51        2.09699  -0.00005   0.00017  -0.00006   0.00011   2.09710
   A52        2.09792   0.00004  -0.00025  -0.00007  -0.00032   2.09759
   A53        2.08804   0.00002   0.00005   0.00010   0.00015   2.08818
   A54        2.11598   0.00005   0.00015   0.00014   0.00029   2.11627
   A55        2.07928  -0.00004  -0.00013  -0.00001  -0.00014   2.07914
   A56        2.08769  -0.00001  -0.00002  -0.00013  -0.00015   2.08754
   A57        2.05739   0.00007  -0.00022  -0.00009  -0.00031   2.05708
   A58        2.12331  -0.00034  -0.00132  -0.00024  -0.00157   2.12174
   A59        2.10246   0.00027   0.00154   0.00037   0.00190   2.10436
   A60        2.12001  -0.00010   0.00004   0.00005   0.00009   2.12010
   A61        2.07875   0.00002  -0.00033  -0.00014  -0.00047   2.07829
   A62        2.08443   0.00008   0.00029   0.00009   0.00037   2.08480
   A63        1.84062   0.00083  -0.00030  -0.00028  -0.00058   1.84004
   A64        1.94227  -0.00001  -0.00025  -0.00017  -0.00042   1.94185
   A65        1.93837  -0.00015   0.00068  -0.00136  -0.00068   1.93770
   A66        1.93402   0.00019  -0.00075   0.00121   0.00046   1.93448
   A67        1.88797  -0.00002  -0.00023  -0.00183  -0.00206   1.88591
   A68        1.88538   0.00005  -0.00061   0.00148   0.00087   1.88625
   A69        1.87333  -0.00007   0.00119   0.00072   0.00190   1.87523
    D1        0.01984   0.00003   0.00074   0.00095   0.00169   0.02154
    D2       -3.13350  -0.00002   0.00033   0.00153   0.00186  -3.13163
    D3       -3.12608   0.00005   0.00104  -0.00005   0.00099  -3.12509
    D4        0.00377   0.00000   0.00063   0.00052   0.00115   0.00493
    D5       -0.00334   0.00011   0.00090  -0.00140  -0.00050  -0.00384
    D6        3.13415  -0.00003   0.00018  -0.00194  -0.00176   3.13239
    D7       -3.14066   0.00009   0.00061  -0.00040   0.00020  -3.14045
    D8       -0.00316  -0.00005  -0.00011  -0.00094  -0.00105  -0.00422
    D9       -0.00433  -0.00005  -0.00058   0.00109   0.00051  -0.00382
   D10        3.13116  -0.00013  -0.00146   0.00009  -0.00137   3.12980
   D11       -3.13419  -0.00000  -0.00017   0.00052   0.00034  -3.13385
   D12        0.00130  -0.00008  -0.00105  -0.00048  -0.00154  -0.00024
   D13       -0.02680  -0.00006  -0.00121  -0.00257  -0.00378  -0.03058
   D14        3.07646  -0.00028  -0.00108  -0.00148  -0.00255   3.07391
   D15        3.12072   0.00002  -0.00035  -0.00160  -0.00195   3.11876
   D16       -0.05921  -0.00020  -0.00022  -0.00051  -0.00073  -0.05994
   D17        0.04416   0.00020   0.00292   0.00211   0.00504   0.04919
   D18       -3.08873  -0.00011   0.00026   0.00410   0.00435  -3.08438
   D19       -3.05771   0.00043   0.00278   0.00097   0.00375  -3.05396
   D20        0.09258   0.00012   0.00011   0.00295   0.00307   0.09565
   D21       -2.77118   0.00015  -0.00368   0.00675   0.00307  -2.76811
   D22        0.34663  -0.00026  -0.00462   0.00648   0.00186   0.34849
   D23        0.32975  -0.00008  -0.00354   0.00792   0.00438   0.33413
   D24       -2.83563  -0.00050  -0.00448   0.00766   0.00318  -2.83246
   D25       -0.02967  -0.00022  -0.00281  -0.00017  -0.00297  -0.03265
   D26        3.11605  -0.00009  -0.00209   0.00038  -0.00171   3.11434
   D27        3.10358   0.00007  -0.00025  -0.00207  -0.00232   3.10126
   D28       -0.03389   0.00021   0.00047  -0.00152  -0.00105  -0.03494
   D29        2.57240   0.00120   0.00276  -0.01172  -0.00896   2.56344
   D30       -0.56097   0.00091   0.00025  -0.00985  -0.00960  -0.57057
   D31       -0.47194  -0.00019  -0.00049   0.01249   0.01200  -0.45994
   D32       -3.07704  -0.00123  -0.00155   0.00294   0.00140  -3.07564
   D33        0.07379  -0.00099  -0.00052   0.00124   0.00072   0.07451
   D34        2.25340   0.00014   0.00098   0.00552   0.00650   2.25990
   D35       -0.86183   0.00014   0.00024   0.00641   0.00664  -0.85519
   D36       -0.89555  -0.00004   0.00017   0.00688   0.00705  -0.88850
   D37        2.27240  -0.00004  -0.00057   0.00776   0.00719   2.27960
   D38       -0.88125  -0.00174   0.00280  -0.00220   0.00060  -0.88065
   D39        2.26934  -0.00150   0.00379  -0.00385  -0.00006   2.26928
   D40       -3.09659   0.00001  -0.00049   0.00087   0.00039  -3.09620
   D41        0.03337   0.00002  -0.00035   0.00107   0.00073   0.03409
   D42        0.01911   0.00001   0.00024   0.00001   0.00024   0.01935
   D43       -3.13413   0.00003   0.00038   0.00020   0.00058  -3.13355
   D44        3.10244  -0.00001   0.00039  -0.00119  -0.00080   3.10164
   D45       -0.04736   0.00001   0.00081  -0.00076   0.00005  -0.04731
   D46       -0.01347  -0.00002  -0.00034  -0.00032  -0.00066  -0.01413
   D47        3.11992   0.00001   0.00007   0.00011   0.00018   3.12010
   D48       -0.01353   0.00001   0.00003   0.00034   0.00037  -0.01316
   D49        3.12733   0.00000   0.00003   0.00006   0.00009   3.12743
   D50        3.13972  -0.00001  -0.00011   0.00014   0.00003   3.13975
   D51       -0.00261  -0.00001  -0.00011  -0.00014  -0.00025  -0.00286
   D52        0.00221   0.00001   0.00018   0.00029   0.00047   0.00268
   D53        3.13572   0.00003   0.00028   0.00055   0.00083   3.13655
   D54       -3.13111  -0.00002  -0.00024  -0.00014  -0.00038  -3.13149
   D55        0.00240  -0.00000  -0.00014   0.00011  -0.00002   0.00237
   D56        0.00191  -0.00002  -0.00020  -0.00037  -0.00057   0.00134
   D57       -3.13349  -0.00001  -0.00008  -0.00037  -0.00045  -3.13395
   D58       -3.13895  -0.00001  -0.00020  -0.00009  -0.00029  -3.13924
   D59        0.00884  -0.00001  -0.00008  -0.00010  -0.00018   0.00866
   D60        0.00371   0.00001   0.00010   0.00005   0.00015   0.00386
   D61        3.13910   0.00000  -0.00002   0.00006   0.00004   3.13914
   D62       -3.12976  -0.00001  -0.00000  -0.00020  -0.00021  -3.12996
   D63        0.00564  -0.00002  -0.00013  -0.00019  -0.00032   0.00532
   D64       -0.01966   0.00004   0.00267  -0.00039   0.00229  -0.01737
   D65       -3.10125   0.00026   0.00143  -0.00101   0.00042  -3.10083
   D66       -3.13903  -0.00011   0.00040  -0.00006   0.00034  -3.13869
   D67        0.06256   0.00011  -0.00085  -0.00068  -0.00152   0.06104
   D68        0.01878   0.00004  -0.00051   0.00070   0.00019   0.01897
   D69       -3.12375  -0.00006  -0.00078   0.00152   0.00074  -3.12301
   D70        3.13819   0.00019   0.00177   0.00039   0.00215   3.14035
   D71       -0.00434   0.00009   0.00150   0.00121   0.00270  -0.00163
   D72        0.00317  -0.00004  -0.00280   0.00053  -0.00228   0.00089
   D73        3.12124   0.00005  -0.00430  -0.00123  -0.00554   3.11571
   D74        3.08799  -0.00025  -0.00157   0.00117  -0.00040   3.08759
   D75       -0.07713  -0.00016  -0.00306  -0.00059  -0.00365  -0.08078
   D76       -0.55863  -0.00014   0.00036   0.01163   0.01199  -0.54663
   D77        2.64200   0.00008  -0.00088   0.01100   0.01012   2.65212
   D78        0.01483  -0.00003   0.00078  -0.00098  -0.00020   0.01463
   D79        3.13308   0.00005   0.00090  -0.00131  -0.00041   3.13267
   D80       -3.10337  -0.00012   0.00227   0.00077   0.00304  -3.10033
   D81        0.01487  -0.00004   0.00239   0.00044   0.00283   0.01771
   D82       -0.01577   0.00010   0.00136   0.00126   0.00262  -0.01315
   D83        3.11688   0.00019   0.00144   0.00638   0.00781   3.12469
   D84       -3.13390   0.00002   0.00124   0.00158   0.00283  -3.13107
   D85       -0.00126   0.00011   0.00132   0.00670   0.00802   0.00676
   D86       -0.00105  -0.00011  -0.00149  -0.00112  -0.00262  -0.00366
   D87        3.14148  -0.00001  -0.00122  -0.00194  -0.00317   3.13832
   D88       -3.13381  -0.00019  -0.00155  -0.00617  -0.00773  -3.14154
   D89        0.00873  -0.00009  -0.00128  -0.00700  -0.00828   0.00044
   D90       -0.02338   0.00004   0.01121  -0.11315  -0.10194  -0.12532
   D91        2.08108  -0.00009   0.01121  -0.11651  -0.10530   1.97577
   D92       -2.12161  -0.00015   0.01265  -0.11571  -0.10306  -2.22467
   D93        3.10904   0.00012   0.01128  -0.10790  -0.09662   3.01242
   D94       -1.06969  -0.00001   0.01128  -0.11126  -0.09999  -1.16968
   D95        1.01081  -0.00006   0.01272  -0.11046  -0.09774   0.91306
         Item               Value     Threshold  Converged?
 Maximum Force            0.004141     0.000450     NO 
 RMS     Force            0.000463     0.000300     NO 
 Maximum Displacement     0.201672     0.001800     NO 
 RMS     Displacement     0.031919     0.001200     NO 
 Predicted change in Energy=-2.388470D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.420990   -2.902864    2.192551
      2          6           0       -2.770657   -2.582819    2.293057
      3          6           0       -3.407329   -1.924545    1.248631
      4          6           0       -2.720597   -1.566605    0.087738
      5          6           0       -1.361098   -1.863178    0.034575
      6          6           0       -0.707046   -2.539555    1.056558
      7          1           0       -0.917810   -3.430203    2.995585
      8          1           0       -3.329645   -2.856092    3.181564
      9          1           0       -4.461396   -1.678260    1.308159
     10          1           0        0.345858   -2.778790    0.977029
     11         53           0       -0.164035   -1.272785   -1.650383
     12          6           0       -3.480969   -0.921477   -1.076558
     13          8           0       -2.915958   -1.016963   -2.194524
     14          8           0       -4.577421   -0.398664   -0.815985
     15          6           0        1.869413   -0.764139   -1.259578
     16          6           0        2.360116   -0.298813   -0.102009
     17          6           0        3.814940    0.065276   -0.117389
     18          6           0        4.255340    1.307146    0.353523
     19          6           0        4.759431   -0.825300   -0.635853
     20          6           0        5.598416    1.655813    0.285464
     21          1           0        3.538420    2.008846    0.766451
     22          6           0        6.105474   -0.478552   -0.698340
     23          1           0        4.432866   -1.798632   -0.985269
     24          6           0        6.529958    0.763833   -0.240250
     25          1           0        5.918826    2.628492    0.643582
     26          1           0        6.823726   -1.185608   -1.099880
     27          1           0        7.579302    1.034630   -0.286244
     28          6           0        0.018557    1.825967    0.150045
     29          6           0        0.133669    0.919645    1.203374
     30          6           0       -0.922043    0.780611    2.101702
     31          6           0       -2.076731    1.538819    1.945099
     32          6           0       -2.215016    2.435997    0.886829
     33          6           0       -1.147541    2.562316   -0.005925
     34          1           0        0.830717    1.943698   -0.559240
     35          1           0       -0.857477    0.062485    2.912327
     36          1           0       -2.892533    1.410986    2.650050
     37          1           0       -1.228828    3.251516   -0.841413
     38         16           0        1.611181   -0.023456    1.518446
     39          6           0       -3.470089    3.244370    0.698343
     40          1           0       -4.249182    2.935114    1.398416
     41          1           0       -3.277566    4.310596    0.854361
     42          1           0       -3.859894    3.126697   -0.316826
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390731   0.000000
     3  C    2.406998   1.389065   0.000000
     4  C    2.811548   2.428709   1.395491   0.000000
     5  C    2.396121   2.757804   2.380075   1.392486   0.000000
     6  C    1.390032   2.406095   2.776087   2.437135   1.389143
     7  H    1.084500   2.155145   3.393606   3.895974   3.379298
     8  H    2.150185   1.084707   2.147101   3.406681   3.842472
     9  H    3.394978   2.155655   1.084092   2.128914   3.356792
    10  H    2.148171   3.388657   3.858745   3.415168   2.154128
    11  I    4.359499   4.905240   4.398639   3.105382   2.149560
    12  C    4.342406   3.823468   2.533392   1.532952   2.572017
    13  O    5.003796   4.755145   3.594505   2.355630   2.846498
    14  O    5.028455   4.207264   2.821359   2.372467   3.634967
    15  C    5.226671   6.120381   5.956648   4.850505   3.649510
    16  C    5.132528   6.105560   6.142529   5.239937   4.038977
    17  C    6.446754   7.496182   7.614892   6.739314   5.525704
    18  C    7.302528   8.261855   8.364301   7.549356   6.457326
    19  C    7.107302   8.268592   8.453141   7.551419   6.244000
    20  C    8.584321   9.593634   9.739101   8.923510   7.802633
    21  H    7.124212   7.950997   7.996717   7.240151   6.287566
    22  C    8.419156   9.600109   9.817078   8.927559   7.629158
    23  H    6.751702   7.953182   8.153209   7.237209   5.883389
    24  C    9.087395  10.203880  10.401626   9.545222   8.321387
    25  H    9.320305  10.265751  10.395836   9.620157   8.575738
    26  H    9.042367  10.272118  10.523118   9.625471   8.290804
    27  H   10.131808  11.263232  11.481229  10.629873   9.403775
    28  C    5.348455   5.640001   5.197108   4.360778   3.940378
    29  C    4.243466   4.678651   4.542041   3.946253   3.368163
    30  C    3.718223   3.842740   3.771239   3.577746   3.384583
    31  C    4.496640   4.194104   3.774977   3.675324   3.966840
    32  C    5.553271   5.241634   4.535068   4.112782   4.465246
    33  C    5.897140   5.864490   5.178076   4.419419   4.430829
    34  H    6.010965   6.449407   6.016040   5.035140   4.432717
    35  H    3.103050   3.322859   3.635646   3.755456   3.499039
    36  H    4.580835   4.011580   3.654416   3.932054   4.461631
    37  H    6.864274   6.800118   5.992142   5.128644   5.190853
    38  S    4.235500   5.133309   5.373303   4.815862   3.797485
    39  C    6.649808   6.081813   5.198503   4.907143   5.565562
    40  H    6.535389   5.782215   4.934312   4.931524   5.764087
    41  H    7.567802   7.060168   6.248941   5.953101   6.516163
    42  H    6.971429   6.371538   5.307590   4.846519   5.591629
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144179   0.000000
     8  H    3.390261   2.486189   0.000000
     9  H    3.860087   4.298106   2.485517   0.000000
    10  H    1.082666   2.468960   4.286638   4.942722   0.000000
    11  I    3.037613   5.177610   5.989628   5.233038   3.071048
    12  C    3.855257   5.426403   4.679448   2.687161   4.723499
    13  O    4.215105   6.062471   5.697004   3.885162   4.878752
    14  O    4.803086   6.091884   4.855543   2.482502   5.754874
    15  C    3.892907   5.743076   7.150539   6.892607   3.373789
    16  C    3.971233   5.490491   7.049461   7.101019   3.372217
    17  C    5.348987   6.656419   8.394199   8.577286   4.617467
    18  C    6.317962   7.495629   9.102876   9.263123   5.689260
    19  C    5.973717   7.225229   9.172237   9.462049   5.088923
    20  C    7.612788   8.699052  10.414170  10.647147   6.908931
    21  H    6.228651   7.376332   8.756180   8.825262   5.758320
    22  C    7.330609   8.466631  10.475104  10.822388   6.424262
    23  H    5.580028   6.865781   8.873403   9.185977   4.638422
    24  C    8.060292   9.139464  11.046466  11.365352   7.230148
    25  H    8.413170   9.432884  11.047905  11.257831   7.772249
    26  H    7.949586   9.041151  11.145053  11.549689   6.986741
    27  H    9.123677  10.144262  12.090018  12.445091   8.274101
    28  C    4.517306   6.049894   6.505554   5.804378   4.689864
    29  C    3.562923   4.820665   5.492173   5.279650   3.711425
    30  C    3.487413   4.304648   4.493134   4.382096   3.942309
    31  C    4.393026   5.209395   4.734330   4.054863   5.044586
    32  C    5.201817   6.367253   5.874897   4.706469   5.810354
    33  C    5.229913   6.706126   6.654382   5.539940   5.632393
    34  H    5.007502   6.676297   7.371581   6.679238   4.989700
    35  H    3.199551   3.494202   3.834344   4.311818   3.642285
    36  H    4.787729   5.239851   4.322213   3.715567   5.553413
    37  H    6.116458   7.711334   7.609248   6.274779   6.492378
    38  S    3.452285   4.492623   5.933088   6.297521   3.079942
    39  C    6.420009   7.506090   6.588000   5.058345   7.135655
    40  H    6.529594   7.359773   6.128885   4.619134   7.344431
    41  H    7.319359   8.370977   7.535250   6.121583   7.962640
    42  H    6.628201   7.913335   6.950802   5.107836   7.364590
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.384485   0.000000
    13  O    2.816844   1.256265   0.000000
    14  O    4.575836   1.242352   2.245690   0.000000
    15  C    2.132219   5.355823   4.882398   6.472404   0.000000
    16  C    3.117279   5.954472   5.721129   6.974895   1.340629
    17  C    4.469085   7.424553   7.126761   8.434157   2.403665
    18  C    5.495685   8.176941   7.957482   9.071670   3.547529
    19  C    5.046784   8.252737   7.834397   9.348330   2.957191
    20  C    6.747594   9.535867   9.262215  10.439431   4.706249
    21  H    5.506211   7.826576   7.718930   8.612031   3.818353
    22  C    6.390926   9.604120   9.160496  10.683842   4.282612
    23  H    4.674440   7.962821   7.488558   9.119969   2.777897
    24  C    7.137635  10.186184   9.808962  11.182877   5.009432
    25  H    7.581783  10.193984   9.969834  11.021125   5.615132
    26  H    7.009954  10.308106   9.802455  11.431799   4.974772
    27  H    8.194163  11.259687  10.862829  12.252383   6.065129
    28  C    3.588474   4.615158   4.710693   5.196654   3.481574
    29  C    3.610997   4.653324   4.959474   5.292459   3.451676
    30  C    4.343864   4.421147   5.066017   4.823419   4.634294
    31  C    4.948839   4.141902   4.936881   4.198914   5.580826
    32  C    4.939537   4.090252   4.680703   4.063968   5.615202
    33  C    4.287134   4.327581   4.552856   4.603008   4.662505
    34  H    3.539193   5.202642   5.047498   5.899198   2.983579
    35  H    4.804386   4.874639   5.610925   5.286866   5.052131
    36  H    5.756826   4.435567   5.418983   4.257591   6.533949
    37  H    4.717787   4.747769   4.785105   4.953538   5.089150
    38  S    3.841053   5.785368   5.938702   6.624888   2.886644
    39  C    6.070518   4.528209   5.180222   4.097691   6.957864
    40  H    6.609842   4.646391   5.505054   4.015644   7.628015
    41  H    6.866000   5.580718   6.148930   5.163023   7.530807
    42  H    5.898575   4.136241   4.646147   3.632103   6.989445
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499770   0.000000
    18  C    2.525566   1.399268   0.000000
    19  C    2.513740   1.397853   2.404226   0.000000
    20  C    3.802273   2.423403   1.389264   2.776444   0.000000
    21  H    2.732747   2.152928   1.084834   3.389647   2.144659
    22  C    3.796791   2.424830   2.778153   1.391392   2.404266
    23  H    2.706639   2.146905   3.386700   1.084486   3.860888
    24  C    4.305334   2.806135   2.412808   2.411765   1.392758
    25  H    4.667915   3.402276   2.144126   3.861325   1.084903
    26  H    4.658966   3.403350   3.863006   2.146266   3.390315
    27  H    5.389983   3.890833   3.395923   3.396063   2.153284
    28  C    3.171927   4.193338   4.273278   5.488419   5.584095
    29  C    2.854072   4.003264   4.226177   5.274966   5.589987
    30  C    4.098057   5.279686   5.489869   6.507865   6.825034
    31  C    5.220455   6.413811   6.533139   7.680070   7.853404
    32  C    5.421146   6.556611   6.589706   7.848409   7.875280
    33  C    4.527576   5.556424   5.558396   6.838499   6.812825
    34  H    2.752631   3.553771   3.600885   4.807079   4.850500
    35  H    4.423761   5.568723   5.851286   6.702791   7.149661
    36  H    6.171513   7.379692   7.508456   8.622685   8.817450
    37  H    5.102164   6.009654   5.940079   7.247202   7.101224
    38  S    1.806267   2.745977   3.181057   3.898133   4.498692
    39  C    6.869207   7.990226   7.972075   9.277246   9.215843
    40  H    7.509486   8.692739   8.721753   9.971664   9.992520
    41  H    7.344709   8.322901   8.125036   9.653574   9.281948
    42  H    7.104139   8.265299   8.343689   9.487509   9.590927
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862969   0.000000
    23  H    4.285492   2.150013   0.000000
    24  C    3.393052   1.390523   3.393976   0.000000
    25  H    2.462801   3.389589   4.945772   2.152114   0.000000
    26  H    4.947824   1.084918   2.470860   2.150717   4.290205
    27  H    4.287889   2.152141   4.291395   1.084698   2.482369
    28  C    3.578105   6.563622   5.823468   6.608994   5.975015
    29  C    3.601331   6.421365   5.537353   6.559027   6.058182
    30  C    4.815308   7.668881   6.697532   7.811360   7.234520
    31  C    5.756740   8.832103   7.880386   8.913554   8.173754
    32  C    5.770526   8.957562   8.101306   8.974464   8.139755
    33  C    4.781331   7.895096   7.149679   7.888817   7.096462
    34  H    3.015519   5.806006   5.211718   5.828823   5.273004
    35  H    5.264695   7.862082   6.829549   8.062557   7.592751
    36  H    6.727744   9.784999   8.785139   9.877043   9.118568
    37  H    5.182288   8.229573   7.588113   8.169989   7.326822
    38  S    2.900000   5.031891   4.169142   5.282727   5.133617
    39  C    7.116906  10.368331   9.524868  10.345770   9.409252
    40  H    7.867916  11.102631  10.171935  11.117084  10.200597
    41  H    7.194682  10.648392  10.007880  10.486430   9.351338
    42  H    7.560300  10.604336   9.668275  10.655422   9.838392
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482409   0.000000
    28  C    7.546007   7.614554   0.000000
    29  C    7.382000   7.594053   1.394336   0.000000
    30  C    8.608896   8.834008   2.405508   1.393145   0.000000
    31  C    9.793494   9.923310   2.773969   2.412343   1.390219
    32  C    9.937902   9.963363   2.429781   2.813511   2.426520
    33  C    8.876078   8.863983   1.387919   2.408790   2.769010
    34  H    6.782404   6.815008   1.084689   2.154383   3.391984
    35  H    8.755365   9.074975   3.392272   2.153512   1.084890
    36  H   10.733591  10.882224   3.859622   3.390013   2.140301
    37  H    9.197744   9.099778   2.138024   3.387503   3.855052
    38  S    5.947845   6.324155   2.798096   1.780941   2.721017
    39  C   11.349931  11.311119   3.805673   4.318156   3.812094
    40  H   12.076056  12.098056   4.582819   4.827996   4.025711
    41  H   11.664622  11.397566   4.187346   4.822539   4.423250
    42  H   11.547679  11.628968   4.117311   4.809432   4.470388
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394270   0.000000
    33  C    2.391116   1.397308   0.000000
    34  H    3.858613   3.407340   2.145309   0.000000
    35  H    2.145151   3.402810   3.853503   4.294268   0.000000
    36  H    1.085740   2.149099   3.380054   4.944281   2.455341
    37  H    3.378894   2.150456   1.086115   2.455959   4.939473
    38  S    4.027831   4.592127   4.076821   2.965737   2.836293
    39  C    2.530761   1.504726   2.520996   4.665854   4.674597
    40  H    2.639706   2.156078   3.425103   5.533597   4.695486
    41  H    3.211614   2.155037   2.886794   4.947571   5.304573
    42  H    3.288971   2.152086   2.787839   4.843561   5.369481
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283198   0.000000
    38  S    4.860205   4.935588   0.000000
    39  C    2.739348   2.719219   6.096766   0.000000
    40  H    2.393752   3.773524   6.565927   1.092121   0.000000
    41  H    3.432271   2.862626   6.566952   1.094643   1.769741
    42  H    3.561152   2.685756   6.574523   1.093784   1.769266
                   41         42
    41  H    0.000000
    42  H    1.764200   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.869294   -1.169297    3.042572
      2          6           0       -3.183578   -0.751368    2.863329
      3          6           0       -3.698840   -0.612771    1.580832
      4          6           0       -2.923159   -0.880374    0.452070
      5          6           0       -1.599107   -1.256244    0.663321
      6          6           0       -1.067270   -1.422388    1.935824
      7          1           0       -1.461667   -1.295492    4.039595
      8          1           0       -3.810367   -0.543761    3.723924
      9          1           0       -4.724698   -0.298414    1.425752
     10          1           0       -0.040872   -1.739723    2.069883
     11         53           0       -0.267115   -1.595196   -0.989408
     12          6           0       -3.556727   -0.800901   -0.941565
     13          8           0       -2.949406   -1.441137   -1.835690
     14          8           0       -4.607054   -0.146189   -1.049284
     15          6           0        1.785096   -1.097959   -0.693526
     16          6           0        2.261877   -0.181920    0.161364
     17          6           0        3.744750    0.037096    0.112084
     18          6           0        4.283075    1.323756   -0.000446
     19          6           0        4.620116   -1.052193    0.146440
     20          6           0        5.655966    1.512034   -0.099320
     21          1           0        3.620231    2.182286   -0.021150
     22          6           0        5.995488   -0.863217    0.053641
     23          1           0        4.215710   -2.052723    0.253708
     24          6           0        6.518683    0.418992   -0.071898
     25          1           0        6.053759    2.516430   -0.199146
     26          1           0        6.658557   -1.721282    0.086989
     27          1           0        7.590805    0.567999   -0.142057
     28          6           0        0.134562    1.965672   -0.799628
     29          6           0        0.106307    1.646316    0.557349
     30          6           0       -1.001196    2.009660    1.320416
     31          6           0       -2.065235    2.682537    0.730699
     32          6           0       -2.060677    2.993044   -0.628548
     33          6           0       -0.943029    2.620282   -1.379802
     34          1           0        0.988542    1.687220   -1.407684
     35          1           0       -1.048873    1.747238    2.372008
     36          1           0       -2.923628    2.950293    1.339221
     37          1           0       -0.913625    2.846712   -2.441645
     38         16           0        1.464851    0.862466    1.400965
     39          6           0       -3.217888    3.702027   -1.278476
     40          1           0       -4.057673    3.804847   -0.587884
     41          1           0       -2.927837    4.703664   -1.611400
     42          1           0       -3.566741    3.152554   -2.157535
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2627769           0.1131304           0.1014790
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3362.5076946834 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3362.4706841318 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3362.4652660771 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.16D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.85D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999929    0.011864    0.000990    0.000221 Ang=   1.36 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38170467.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.13D-14 for    124.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.84D-15 for   2468    127.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.13D-14 for    124.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.03D-14 for   3051   2551.
 Error on total polarization charges =  0.06436
 SCF Done:  E(RwB97XD) =  -8316.25182310     A.U. after   15 cycles
            NFock= 15  Conv=0.43D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000034627    0.000137230    0.000081417
      2        6          -0.000035827   -0.000086811   -0.000007687
      3        6           0.000006008   -0.000069781   -0.000079969
      4        6           0.000114468    0.000320247    0.000084903
      5        6           0.000357991    0.000013125    0.000096449
      6        6          -0.000357751   -0.000096838   -0.000132016
      7        1          -0.000027254   -0.000010229    0.000011237
      8        1           0.000018051    0.000008677   -0.000006875
      9        1          -0.000010318   -0.000017592    0.000025695
     10        1           0.000237978    0.000186753   -0.000060289
     11       53          -0.000142926   -0.000362026    0.000186663
     12        6          -0.000034831   -0.000160269    0.000108972
     13        8          -0.000007891    0.000034988   -0.000107744
     14        8          -0.000314441   -0.000012908   -0.000101439
     15        6          -0.000076542   -0.000030474   -0.000248317
     16        6           0.000388034    0.000291268    0.000194449
     17        6          -0.000009441   -0.000030546   -0.000018511
     18        6           0.000041296    0.000051609   -0.000019338
     19        6          -0.000030128   -0.000025856   -0.000000528
     20        6          -0.000020615   -0.000014425    0.000002693
     21        1          -0.000008514   -0.000014584    0.000019847
     22        6           0.000017098   -0.000027720    0.000043498
     23        1          -0.000025307    0.000006192    0.000001366
     24        6           0.000004872    0.000029483   -0.000025065
     25        1           0.000017227    0.000008916    0.000016275
     26        1           0.000009265    0.000005737   -0.000008687
     27        1           0.000006818    0.000000034    0.000002829
     28        6           0.000173563    0.000083539    0.000034369
     29        6           0.000156429    0.000299024    0.000303031
     30        6           0.000001768   -0.000273716   -0.000167816
     31        6          -0.000167844    0.000273365   -0.000085807
     32        6           0.000184703   -0.000152863    0.000037404
     33        6          -0.000036061   -0.000060813   -0.000085070
     34        1          -0.000036974    0.000070279    0.000053356
     35        1           0.000051633    0.000157915    0.000156014
     36        1          -0.000029186   -0.000063935   -0.000048520
     37        1          -0.000005415   -0.000044275   -0.000027039
     38       16          -0.000368827   -0.000409072   -0.000278043
     39        6          -0.000134227   -0.000472824   -0.000049627
     40        1           0.000062437    0.000082653    0.000134266
     41        1           0.000052925    0.000048861   -0.000039139
     42        1           0.000012381    0.000327659    0.000002793
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000472824 RMS     0.000144506

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000864709 RMS     0.000159234
 Search for a local minimum.
 Step number  57 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   21
                                                     27   32   39   40   41
                                                     44   45   46   48   49
                                                     50   51   52   53   54
                                                     55   56   57
 DE= -3.82D-05 DEPred=-2.39D-05 R= 1.60D+00
 TightC=F SS=  1.41D+00  RLast= 2.50D-01 DXNew= 1.1892D-01 7.4943D-01
 Trust test= 1.60D+00 RLast= 2.50D-01 DXMaxT set to 1.19D-01
 ITU=  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0
 ITU=  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0
 ITU=  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00008   0.00351   0.00540   0.00721   0.01192
     Eigenvalues ---    0.01363   0.01587   0.01675   0.01760   0.01776
     Eigenvalues ---    0.01796   0.01824   0.01892   0.01969   0.02095
     Eigenvalues ---    0.02144   0.02252   0.02353   0.02389   0.02421
     Eigenvalues ---    0.02461   0.02546   0.02567   0.02686   0.02736
     Eigenvalues ---    0.02786   0.02854   0.02907   0.02922   0.02962
     Eigenvalues ---    0.03017   0.03335   0.03739   0.05217   0.05667
     Eigenvalues ---    0.06210   0.07631   0.10520   0.10694   0.10894
     Eigenvalues ---    0.11154   0.11225   0.11386   0.11600   0.11747
     Eigenvalues ---    0.12093   0.12189   0.12233   0.12315   0.12396
     Eigenvalues ---    0.12449   0.12486   0.12645   0.13755   0.13894
     Eigenvalues ---    0.14731   0.15011   0.16368   0.17156   0.17972
     Eigenvalues ---    0.18727   0.18772   0.19163   0.19283   0.19329
     Eigenvalues ---    0.19460   0.19543   0.19604   0.20327   0.20631
     Eigenvalues ---    0.21735   0.21946   0.24238   0.24480   0.26002
     Eigenvalues ---    0.27683   0.28476   0.29606   0.31280   0.32298
     Eigenvalues ---    0.32650   0.33802   0.34186   0.34701   0.35732
     Eigenvalues ---    0.36013   0.36065   0.36102   0.36112   0.36166
     Eigenvalues ---    0.36237   0.36269   0.36271   0.36325   0.36444
     Eigenvalues ---    0.36489   0.37111   0.38221   0.39718   0.40191
     Eigenvalues ---    0.42240   0.42380   0.42560   0.42861   0.43485
     Eigenvalues ---    0.47229   0.47480   0.47771   0.47799   0.48031
     Eigenvalues ---    0.48437   0.51628   0.51704   0.51846   0.54861
     Eigenvalues ---    0.57943   0.67222   0.81017   1.01286   3.24628
 Eigenvalue     1 is   7.72D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42263  -0.42142  -0.40882  -0.39896  -0.39776
                          D93       D76       D77       D89       D85
   1                   -0.38515   0.04323   0.04132  -0.03091   0.02900
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    57   56   55   54   53   52   51   50   49   48
 RFO step:  Lambda=-2.49510746D-05.
 DIIS inversion failure, remove point  10.
 RFO-DIIS uses    9 points instead of   10
 DidBck=F Rises=F RFO-DIIS coefs:    1.25912    0.65302   -0.08135    0.94936   -0.30289
                  RFO-DIIS coefs:   -0.51309   -0.72334    0.05304   -0.29387    0.00000
 Iteration  1 RMS(Cart)=  0.02640625 RMS(Int)=  0.00010178
 Iteration  2 RMS(Cart)=  0.00025828 RMS(Int)=  0.00001276
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00001276
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62810  -0.00007   0.00007  -0.00005   0.00002   2.62812
    R2        2.62678   0.00004  -0.00001  -0.00003  -0.00004   2.62674
    R3        2.04941  -0.00000   0.00001   0.00001   0.00001   2.04942
    R4        2.62495  -0.00003  -0.00014   0.00004  -0.00010   2.62485
    R5        2.04980  -0.00002   0.00005  -0.00003   0.00001   2.04981
    R6        2.63710   0.00001   0.00005  -0.00002   0.00003   2.63713
    R7        2.04864   0.00001  -0.00001   0.00003   0.00002   2.04865
    R8        2.63142   0.00032  -0.00025   0.00023  -0.00001   2.63140
    R9        2.89686   0.00020  -0.00021   0.00023   0.00002   2.89688
   R10        2.62510  -0.00023  -0.00008  -0.00001  -0.00009   2.62501
   R11        4.06208  -0.00012  -0.00086  -0.00055  -0.00142   4.06066
   R12        2.04594   0.00020  -0.00006   0.00025   0.00018   2.04613
   R13        4.02931   0.00024  -0.00279  -0.00007  -0.00286   4.02645
   R14        2.37400   0.00009   0.00002   0.00014   0.00016   2.37416
   R15        2.34770   0.00025   0.00003   0.00020   0.00023   2.34794
   R16        2.53342   0.00033  -0.00017   0.00004  -0.00012   2.53330
   R17        2.83415   0.00000   0.00004   0.00017   0.00020   2.83436
   R18        3.41335   0.00000  -0.00112   0.00106  -0.00006   3.41329
   R19        2.64423   0.00005  -0.00002   0.00002   0.00000   2.64424
   R20        2.64156  -0.00002   0.00009  -0.00003   0.00005   2.64161
   R21        2.62533  -0.00001   0.00003   0.00001   0.00004   2.62537
   R22        2.05004   0.00001  -0.00004   0.00004  -0.00000   2.05004
   R23        2.62935   0.00004  -0.00004   0.00006   0.00002   2.62937
   R24        2.04938  -0.00000  -0.00001   0.00002   0.00001   2.04939
   R25        2.63193   0.00000   0.00001   0.00003   0.00004   2.63197
   R26        2.05017   0.00002  -0.00000   0.00002   0.00002   2.05019
   R27        2.62771   0.00003  -0.00002   0.00001  -0.00002   2.62769
   R28        2.05020   0.00000   0.00000   0.00002   0.00002   2.05022
   R29        2.04978   0.00001   0.00000   0.00001   0.00001   2.04979
   R30        2.63491   0.00002  -0.00004  -0.00026  -0.00029   2.63462
   R31        2.62279  -0.00005  -0.00008   0.00039   0.00031   2.62309
   R32        2.04976  -0.00006   0.00002   0.00000   0.00002   2.04979
   R33        2.63266  -0.00001   0.00013   0.00028   0.00041   2.63308
   R34        3.36549  -0.00014   0.00001  -0.00029  -0.00028   3.36521
   R35        2.62713   0.00008   0.00008  -0.00032  -0.00024   2.62689
   R36        2.05014   0.00002  -0.00022   0.00004  -0.00018   2.04996
   R37        2.63479  -0.00019   0.00003   0.00009   0.00012   2.63491
   R38        2.05175  -0.00000   0.00001   0.00007   0.00008   2.05183
   R39        2.64053  -0.00002   0.00000  -0.00041  -0.00041   2.64012
   R40        2.84352  -0.00001  -0.00018  -0.00002  -0.00020   2.84333
   R41        2.05246  -0.00001   0.00006  -0.00005   0.00001   2.05247
   R42        2.06381   0.00002  -0.00001   0.00002   0.00001   2.06382
   R43        2.06858   0.00005   0.00021   0.00014   0.00035   2.06892
   R44        2.06695  -0.00005  -0.00004  -0.00011  -0.00015   2.06681
    A1        2.09135  -0.00000   0.00002  -0.00013  -0.00011   2.09125
    A2        2.10443  -0.00003  -0.00003  -0.00001  -0.00004   2.10439
    A3        2.08739   0.00003   0.00001   0.00014   0.00014   2.08754
    A4        2.09385  -0.00001   0.00013   0.00001   0.00014   2.09399
    A5        2.09594  -0.00001  -0.00011  -0.00001  -0.00012   2.09582
    A6        2.09333   0.00001  -0.00002   0.00000  -0.00001   2.09332
    A7        2.11939   0.00006  -0.00016   0.00013  -0.00003   2.11936
    A8        2.10834  -0.00006   0.00001  -0.00017  -0.00016   2.10818
    A9        2.05543  -0.00000   0.00015   0.00004   0.00019   2.05562
   A10        2.04607  -0.00009  -0.00003  -0.00008  -0.00011   2.04596
   A11        2.08941  -0.00028   0.00004  -0.00008  -0.00005   2.08936
   A12        2.14707   0.00037  -0.00003   0.00015   0.00011   2.14717
   A13        2.13565  -0.00003   0.00031  -0.00015   0.00016   2.13581
   A14        2.11195   0.00026  -0.00066   0.00045  -0.00022   2.11173
   A15        2.03556  -0.00023   0.00037  -0.00029   0.00007   2.03563
   A16        2.07907   0.00008  -0.00025   0.00024  -0.00001   2.07906
   A17        2.09645   0.00011   0.00003   0.00053   0.00055   2.09700
   A18        2.10765  -0.00019   0.00023  -0.00077  -0.00054   2.10711
   A19        2.04086   0.00031   0.00355   0.00084   0.00439   2.04524
   A20        2.00515   0.00001  -0.00004  -0.00034  -0.00038   2.00477
   A21        2.04380   0.00014  -0.00047   0.00049   0.00001   2.04381
   A22        2.23391  -0.00016   0.00052  -0.00016   0.00035   2.23427
   A23        2.20201   0.00048   0.00174   0.00089   0.00263   2.20464
   A24        2.01580   0.00007  -0.00020   0.00050   0.00026   2.01607
   A25        2.31281  -0.00008  -0.00029   0.00056   0.00025   2.31306
   A26        1.95454   0.00001   0.00058  -0.00107  -0.00052   1.95403
   A27        2.11450   0.00002  -0.00009   0.00017   0.00007   2.11457
   A28        2.09967  -0.00002   0.00009  -0.00004   0.00004   2.09971
   A29        2.06872   0.00000   0.00000  -0.00009  -0.00009   2.06863
   A30        2.10659   0.00001   0.00000   0.00006   0.00006   2.10665
   A31        2.08768  -0.00002  -0.00015   0.00000  -0.00015   2.08753
   A32        2.08886   0.00001   0.00015  -0.00005   0.00009   2.08895
   A33        2.10777  -0.00001  -0.00002   0.00008   0.00006   2.10783
   A34        2.08041  -0.00002   0.00037  -0.00019   0.00017   2.08059
   A35        2.09498   0.00003  -0.00035   0.00011  -0.00024   2.09474
   A36        2.09945  -0.00000  -0.00002   0.00002  -0.00000   2.09944
   A37        2.08789   0.00001  -0.00002   0.00002  -0.00000   2.08789
   A38        2.09585  -0.00001   0.00004  -0.00004   0.00000   2.09585
   A39        2.09808   0.00000   0.00002  -0.00001   0.00001   2.09808
   A40        2.08824   0.00001  -0.00007   0.00003  -0.00004   2.08820
   A41        2.09684  -0.00001   0.00005  -0.00001   0.00004   2.09687
   A42        2.08562   0.00000   0.00002  -0.00004  -0.00003   2.08560
   A43        2.09805  -0.00000   0.00003  -0.00000   0.00003   2.09808
   A44        2.09949   0.00000  -0.00005   0.00005   0.00000   2.09949
   A45        2.09337  -0.00002  -0.00017   0.00019   0.00001   2.09338
   A46        2.09754   0.00005  -0.00025  -0.00002  -0.00028   2.09726
   A47        2.09210  -0.00003   0.00044  -0.00019   0.00023   2.09233
   A48        2.08223   0.00005  -0.00006  -0.00011  -0.00019   2.08204
   A49        2.14879  -0.00017   0.00131   0.00012   0.00140   2.15020
   A50        2.05077   0.00012  -0.00132   0.00008  -0.00126   2.04951
   A51        2.09710  -0.00007   0.00016  -0.00006   0.00010   2.09720
   A52        2.09759   0.00008   0.00015   0.00030   0.00044   2.09803
   A53        2.08818  -0.00000  -0.00025  -0.00025  -0.00052   2.08767
   A54        2.11627  -0.00001  -0.00009   0.00008  -0.00002   2.11625
   A55        2.07914  -0.00000   0.00014   0.00008   0.00022   2.07936
   A56        2.08754   0.00001  -0.00003  -0.00017  -0.00021   2.08733
   A57        2.05708   0.00010  -0.00017   0.00015  -0.00003   2.05705
   A58        2.12174  -0.00021   0.00134  -0.00150  -0.00018   2.12156
   A59        2.10436   0.00011  -0.00112   0.00136   0.00022   2.10458
   A60        2.12010  -0.00005   0.00035  -0.00025   0.00010   2.12020
   A61        2.07829   0.00001  -0.00007  -0.00009  -0.00017   2.07812
   A62        2.08480   0.00004  -0.00027   0.00034   0.00007   2.08487
   A63        1.84004   0.00039   0.00253   0.00064   0.00317   1.84321
   A64        1.94185  -0.00004   0.00054  -0.00015   0.00039   1.94224
   A65        1.93770  -0.00017  -0.00100  -0.00060  -0.00160   1.93610
   A66        1.93448   0.00034   0.00071   0.00071   0.00141   1.93588
   A67        1.88591  -0.00001  -0.00017  -0.00052  -0.00068   1.88523
   A68        1.88625   0.00007   0.00090   0.00049   0.00138   1.88764
   A69        1.87523  -0.00019  -0.00098   0.00007  -0.00092   1.87431
    D1        0.02154  -0.00005   0.00023  -0.00072  -0.00049   0.02105
    D2       -3.13163  -0.00005   0.00041  -0.00066  -0.00025  -3.13188
    D3       -3.12509  -0.00000  -0.00053  -0.00035  -0.00088  -3.12597
    D4        0.00493  -0.00000  -0.00036  -0.00029  -0.00064   0.00428
    D5       -0.00384   0.00008  -0.00158   0.00119  -0.00039  -0.00424
    D6        3.13239  -0.00003  -0.00080  -0.00007  -0.00087   3.13152
    D7       -3.14045   0.00004  -0.00083   0.00082  -0.00000  -3.14046
    D8       -0.00422  -0.00007  -0.00004  -0.00044  -0.00048  -0.00470
    D9       -0.00382  -0.00002   0.00093  -0.00026   0.00066  -0.00315
   D10        3.12980  -0.00003   0.00098  -0.00016   0.00081   3.13061
   D11       -3.13385  -0.00002   0.00075  -0.00032   0.00043  -3.13342
   D12       -0.00024  -0.00003   0.00081  -0.00022   0.00058   0.00034
   D13       -0.03058   0.00006  -0.00067   0.00073   0.00005  -0.03052
   D14        3.07391  -0.00013  -0.00175   0.00029  -0.00146   3.07245
   D15        3.11876   0.00007  -0.00073   0.00064  -0.00009   3.11867
   D16       -0.05994  -0.00012  -0.00180   0.00020  -0.00161  -0.06154
   D17        0.04919  -0.00003  -0.00072  -0.00024  -0.00097   0.04823
   D18       -3.08438  -0.00014   0.00115  -0.00286  -0.00171  -3.08609
   D19       -3.05396   0.00018   0.00040   0.00021   0.00061  -3.05335
   D20        0.09565   0.00007   0.00227  -0.00240  -0.00014   0.09552
   D21       -2.76811   0.00009   0.01031   0.00101   0.01132  -2.75680
   D22        0.34849  -0.00007   0.01018   0.00043   0.01061   0.35911
   D23        0.33413  -0.00012   0.00916   0.00054   0.00971   0.34383
   D24       -2.83246  -0.00028   0.00903  -0.00003   0.00900  -2.82345
   D25       -0.03265  -0.00005   0.00186  -0.00071   0.00115  -0.03150
   D26        3.11434   0.00006   0.00107   0.00055   0.00162   3.11596
   D27        3.10126   0.00006   0.00006   0.00180   0.00186   3.10311
   D28       -0.03494   0.00017  -0.00073   0.00306   0.00233  -0.03261
   D29        2.56344   0.00075  -0.01173   0.00067  -0.01106   2.55238
   D30       -0.57057   0.00065  -0.00996  -0.00180  -0.01176  -0.58234
   D31       -0.45994   0.00086   0.01239   0.00381   0.01620  -0.44374
   D32       -3.07564  -0.00040   0.00008   0.00112   0.00119  -3.07445
   D33        0.07451  -0.00011   0.00015   0.00177   0.00193   0.07644
   D34        2.25990   0.00014   0.00142  -0.00140   0.00002   2.25991
   D35       -0.85519   0.00013   0.00201  -0.00274  -0.00074  -0.85593
   D36       -0.88850  -0.00009   0.00133  -0.00191  -0.00057  -0.88907
   D37        2.27960  -0.00010   0.00191  -0.00325  -0.00133   2.27827
   D38       -0.88065  -0.00083  -0.00140  -0.00097  -0.00237  -0.88302
   D39        2.26928  -0.00055  -0.00130  -0.00035  -0.00165   2.26763
   D40       -3.09620  -0.00001   0.00046  -0.00142  -0.00097  -3.09717
   D41        0.03409   0.00001   0.00029  -0.00104  -0.00075   0.03334
   D42        0.01935  -0.00000  -0.00012  -0.00010  -0.00023   0.01912
   D43       -3.13355   0.00002  -0.00029   0.00028  -0.00001  -3.13356
   D44        3.10164   0.00001  -0.00046   0.00146   0.00099   3.10264
   D45       -0.04731   0.00001  -0.00106   0.00127   0.00020  -0.04711
   D46       -0.01413  -0.00000   0.00010   0.00016   0.00026  -0.01388
   D47        3.12010   0.00000  -0.00051  -0.00004  -0.00054   3.11956
   D48       -0.01316   0.00001   0.00001   0.00002   0.00002  -0.01313
   D49        3.12743   0.00001  -0.00005   0.00022   0.00017   3.12760
   D50        3.13975  -0.00001   0.00017  -0.00036  -0.00019   3.13956
   D51       -0.00286  -0.00001   0.00012  -0.00016  -0.00004  -0.00290
   D52        0.00268  -0.00000   0.00005  -0.00013  -0.00008   0.00260
   D53        3.13655   0.00001  -0.00017  -0.00015  -0.00032   3.13623
   D54       -3.13149  -0.00001   0.00065   0.00007   0.00072  -3.13077
   D55        0.00237   0.00000   0.00043   0.00005   0.00048   0.00285
   D56        0.00134  -0.00001   0.00014   0.00001   0.00015   0.00149
   D57       -3.13395  -0.00000   0.00005   0.00017   0.00023  -3.13372
   D58       -3.13924  -0.00002   0.00019  -0.00019   0.00000  -3.13924
   D59        0.00866  -0.00001   0.00010  -0.00003   0.00008   0.00874
   D60        0.00386   0.00001  -0.00016   0.00004  -0.00012   0.00374
   D61        3.13914  -0.00000  -0.00008  -0.00012  -0.00020   3.13894
   D62       -3.12996   0.00000   0.00006   0.00006   0.00012  -3.12985
   D63        0.00532  -0.00001   0.00014  -0.00010   0.00004   0.00536
   D64       -0.01737  -0.00001  -0.00204  -0.00037  -0.00241  -0.01979
   D65       -3.10083  -0.00001   0.00063  -0.00220  -0.00149  -3.10232
   D66       -3.13869  -0.00002  -0.00056   0.00048  -0.00011  -3.13879
   D67        0.06104  -0.00003   0.00212  -0.00136   0.00081   0.06186
   D68        0.01897   0.00005   0.00074   0.00045   0.00120   0.02017
   D69       -3.12301  -0.00001   0.00077   0.00088   0.00166  -3.12135
   D70        3.14035   0.00006  -0.00073  -0.00039  -0.00110   3.13924
   D71       -0.00163   0.00001  -0.00070   0.00004  -0.00065  -0.00228
   D72        0.00089  -0.00001   0.00200   0.00013   0.00211   0.00301
   D73        3.11571   0.00010   0.00307  -0.00000   0.00304   3.11875
   D74        3.08759  -0.00002  -0.00061   0.00186   0.00133   3.08893
   D75       -0.08078   0.00009   0.00046   0.00173   0.00226  -0.07852
   D76       -0.54663  -0.00011   0.01442   0.00003   0.01444  -0.53219
   D77        2.65212  -0.00011   0.01707  -0.00176   0.01532   2.66743
   D78        0.01463  -0.00000  -0.00065   0.00004  -0.00058   0.01405
   D79        3.13267   0.00003  -0.00061  -0.00046  -0.00107   3.13159
   D80       -3.10033  -0.00012  -0.00171   0.00016  -0.00152  -3.10185
   D81        0.01771  -0.00008  -0.00168  -0.00034  -0.00201   0.01570
   D82       -0.01315   0.00004  -0.00066   0.00003  -0.00064  -0.01379
   D83        3.12469   0.00012   0.00039   0.00115   0.00154   3.12622
   D84       -3.13107   0.00001  -0.00069   0.00053  -0.00016  -3.13123
   D85        0.00676   0.00009   0.00035   0.00165   0.00202   0.00878
   D86       -0.00366  -0.00006   0.00061  -0.00027   0.00033  -0.00333
   D87        3.13832  -0.00000   0.00058  -0.00071  -0.00013   3.13819
   D88       -3.14154  -0.00014  -0.00045  -0.00137  -0.00182   3.13982
   D89        0.00044  -0.00008  -0.00048  -0.00181  -0.00228  -0.00184
   D90       -0.12532   0.00009  -0.02652   0.00015  -0.02636  -0.15168
   D91        1.97577  -0.00007  -0.02703  -0.00101  -0.02804   1.94773
   D92       -2.22467  -0.00019  -0.02847  -0.00086  -0.02932  -2.25399
   D93        3.01242   0.00017  -0.02542   0.00129  -0.02412   2.98829
   D94       -1.16968   0.00002  -0.02593   0.00013  -0.02580  -1.19548
   D95        0.91306  -0.00011  -0.02737   0.00029  -0.02709   0.88598
         Item               Value     Threshold  Converged?
 Maximum Force            0.000865     0.000450     NO 
 RMS     Force            0.000159     0.000300     YES
 Maximum Displacement     0.091644     0.001800     NO 
 RMS     Displacement     0.026465     0.001200     NO 
 Predicted change in Energy=-4.707155D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.445467   -2.877244    2.197790
      2          6           0       -2.793507   -2.546552    2.284908
      3          6           0       -3.417417   -1.893185    1.229823
      4          6           0       -2.719457   -1.551360    0.070752
      5          6           0       -1.361979   -1.858975    0.030481
      6          6           0       -0.720416   -2.529846    1.063881
      7          1           0       -0.952199   -3.400211    3.009791
      8          1           0       -3.361158   -2.807596    3.171605
      9          1           0       -4.469934   -1.638215    1.279531
     10          1           0        0.331609   -2.776403    0.994386
     11         53           0       -0.149374   -1.296361   -1.651908
     12          6           0       -3.466703   -0.913044   -1.105748
     13          8           0       -2.899669   -1.034720   -2.220237
     14          8           0       -4.556311   -0.370346   -0.856790
     15          6           0        1.879595   -0.777658   -1.259306
     16          6           0        2.369335   -0.306672   -0.103694
     17          6           0        3.822453    0.064497   -0.121400
     18          6           0        4.257289    1.309794    0.345626
     19          6           0        4.770990   -0.823253   -0.637396
     20          6           0        5.598783    1.664359    0.276433
     21          1           0        3.537153    2.009357    0.756575
     22          6           0        6.115461   -0.470621   -0.700992
     23          1           0        4.449139   -1.799385   -0.983373
     24          6           0        6.534367    0.774996   -0.246587
     25          1           0        5.914801    2.639535    0.631677
     26          1           0        6.836876   -1.175728   -1.100306
     27          1           0        7.582510    1.050312   -0.293280
     28          6           0        0.009484    1.800475    0.145924
     29          6           0        0.139590    0.906702    1.207990
     30          6           0       -0.904303    0.777158    2.121756
     31          6           0       -2.062752    1.530385    1.970106
     32          6           0       -2.216705    2.413642    0.902247
     33          6           0       -1.160722    2.531676   -0.004852
     34          1           0        0.812278    1.910679   -0.575151
     35          1           0       -0.827603    0.070856    2.941530
     36          1           0       -2.869610    1.409397    2.686534
     37          1           0       -1.254261    3.209825   -0.848075
     38         16           0        1.621563   -0.031033    1.517215
     39          6           0       -3.475412    3.217737    0.720642
     40          1           0       -4.253572    2.898722    1.417372
     41          1           0       -3.286619    4.283018    0.888505
     42          1           0       -3.863769    3.110844   -0.296190
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390740   0.000000
     3  C    2.407056   1.389012   0.000000
     4  C    2.811638   2.428657   1.395507   0.000000
     5  C    2.396053   2.757621   2.380004   1.392478   0.000000
     6  C    1.390012   2.406012   2.776092   2.437193   1.389096
     7  H    1.084506   2.155135   3.393628   3.896075   3.379292
     8  H    2.150125   1.084714   2.147051   3.406641   3.842299
     9  H    3.394966   2.155520   1.084100   2.129051   3.356821
    10  H    2.148569   3.388898   3.858847   3.415089   2.153840
    11  I    4.358810   4.904380   4.397804   3.104499   2.148809
    12  C    4.342446   3.823361   2.533377   1.532963   2.572094
    13  O    5.002855   4.753234   3.592763   2.355424   2.847739
    14  O    5.029150   4.208755   2.823132   2.372585   3.634147
    15  C    5.236011   6.126036   5.958062   4.849634   3.652478
    16  C    5.143674   6.113707   6.146689   5.241706   4.043557
    17  C    6.464013   7.508584   7.620633   6.741255   5.531831
    18  C    7.313223   8.267161   8.363133   7.545644   6.458838
    19  C    7.134528   8.290430   8.466479   7.558995   6.255565
    20  C    8.598792   9.601889   9.739453   8.920554   7.805548
    21  H    7.126182   7.947916   7.988732   7.231475   6.284322
    22  C    8.447627   9.622619   9.829929   8.934168   7.640333
    23  H    6.784391   7.980968   8.172499   7.249929   5.899199
    24  C    9.109972  10.220097  10.408505   9.547036   8.328677
    25  H    9.330654  10.269533  10.391998   9.613983   8.576104
    26  H    9.075781  10.299666  10.540151   9.635143   8.304621
    27  H   10.155565  11.280346  11.488360  10.631639   9.411305
    28  C    5.311129   5.597201   5.153796   4.322912   3.909708
    29  C    4.220232   4.657014   4.526825   3.938214   3.360091
    30  C    3.695036   3.826586   3.773860   3.594913   3.395894
    31  C    4.456464   4.153856   3.755525   3.679125   3.967492
    32  C    5.501519   5.181503   4.483054   4.082326   4.443624
    33  C    5.847147   5.804945   5.118251   4.371104   4.395403
    34  H    5.975853   6.406913   5.968052   4.987591   4.393686
    35  H    3.102612   3.338676   3.673491   3.801587   3.533273
    36  H    4.543385   3.977013   3.650911   3.953599   4.473235
    37  H    6.809277   6.732067   5.919258   5.065562   5.145503
    38  S    4.239195   5.139069   5.379733   4.821630   3.801747
    39  C    6.591770   6.011568   5.136551   4.872177   5.542195
    40  H    6.469643   5.703982   4.867926   4.895929   5.737635
    41  H    7.508223   6.988284   6.187010   5.918645   6.493421
    42  H    6.922811   6.309806   5.250548   4.814586   5.573578
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144253   0.000000
     8  H    3.390157   2.486052   0.000000
     9  H    3.860103   4.298010   2.485313   0.000000
    10  H    1.082763   2.469647   4.286931   4.942833   0.000000
    11  I    3.036954   5.177080   5.988795   5.232346   3.069974
    12  C    3.855313   5.426453   4.679340   2.687360   4.723330
    13  O    4.215446   6.061467   5.694561   3.883081   4.879387
    14  O    4.802761   6.092631   4.857628   2.485724   5.753931
    15  C    3.902233   5.755174   7.156753   6.892225   3.386793
    16  C    3.981494   5.504213   7.058382   7.103655   3.384919
    17  C    5.364063   6.678763   8.408155   8.580532   4.636991
    18  C    6.327422   7.511371   9.109325   9.258907   5.703408
    19  C    5.996861   7.259310   9.196626   9.472774   5.117188
    20  C    7.625202   8.719890  10.424056  10.643884   6.926683
    21  H    6.231027   7.382052   8.753405   8.814290   5.765029
    22  C    7.354209   8.503189  10.500703  10.832190   6.453207
    23  H    5.607952   6.905249   8.903992   9.203075   4.671205
    24  C    8.079059   9.169789  11.065280  11.368697   7.254423
    25  H    8.422316   9.449320  11.052868  11.249960   7.786911
    26  H    7.976842   9.083552  11.176409  11.563800   7.019145
    27  H    9.143194  10.176379  12.110027  12.448427   8.299241
    28  C    4.486322   6.014458   6.461447   5.759761   4.665990
    29  C    3.545454   4.794580   5.468732   5.265875   3.694288
    30  C    3.476951   4.270985   4.470882   4.388291   3.927625
    31  C    4.371337   5.159947   4.684820   4.038743   5.023287
    32  C    5.167503   6.312021   5.806986   4.651552   5.782643
    33  C    5.191827   6.657239   6.590874   5.476177   5.603679
    34  H    4.975324   6.646108   7.329248   6.628444   4.966208
    35  H    3.209471   3.473973   3.841526   4.353130   3.638959
    36  H    4.771758   5.187802   4.273166   3.718688   5.534626
    37  H    6.073252   7.659435   7.536988   6.194413   6.461003
    38  S    3.454627   4.494819   5.939177   6.304433   3.078049
    39  C    6.382987   7.443389   6.505760   4.988156   7.106198
    40  H    6.486717   7.287758   6.036208   4.544184   7.308204
    41  H    7.282257   8.305502   7.449490   6.050962   7.933360
    42  H    6.599079   7.861335   6.877947   5.040228   7.343463
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.383770   0.000000
    13  O    2.820564   1.256351   0.000000
    14  O    4.572835   1.242476   2.246073   0.000000
    15  C    2.130705   5.350216   4.881684   6.461332   0.000000
    16  C    3.117747   5.952406   5.724702   6.966763   1.340564
    17  C    4.468758   7.419995   7.127435   8.422208   2.403904
    18  C    5.495531   8.167469   7.956284   9.052526   3.547772
    19  C    5.046092   8.251485   7.835121   9.340867   2.957873
    20  C    6.747271   9.525569   9.259702  10.418741   4.706835
    21  H    5.506273   7.814261   7.717545   8.588952   3.818210
    22  C    6.390167   9.600908   9.159633  10.673380   4.283520
    23  H    4.674002   7.966250   7.491297   9.119008   2.778961
    24  C    7.137075  10.178853   9.806702  11.166347   5.010313
    25  H    7.581573  10.180967   9.966366  10.996323   5.615684
    26  H    7.009030  10.306929   9.801757  11.424214   4.975779
    27  H    8.193581  11.251666  10.859862  12.234656   6.066129
    28  C    3.584387   4.584075   4.701087   5.154065   3.481200
    29  C    3.621603   4.655127   4.975838   5.286365   3.457200
    30  C    4.371492   4.454151   5.110508   4.850327   4.647485
    31  C    4.976997   4.171607   4.983891   4.221607   5.594485
    32  C    4.955976   4.081835   4.701867   4.039624   5.624623
    33  C    4.288297   4.289011   4.544343   4.547259   4.665712
    34  H    3.517000   5.154088   5.015998   5.839876   2.972270
    35  H    4.840346   4.930859   5.670944   5.340896   5.069114
    36  H    5.791623   4.486831   5.481881   4.309013   6.550405
    37  H    4.708783   4.686080   4.754615   4.870445   5.088240
    38  S    3.844557   5.792093   5.951259   6.627003   2.886710
    39  C    6.088399   4.516539   5.202273   4.065831   6.968462
    40  H    6.622964   4.638411   5.526049   3.993779   7.635189
    41  H    6.886616   5.568531   6.171900   5.129520   7.544090
    42  H    5.920993   4.123678   4.670883   3.593407   7.002447
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499878   0.000000
    18  C    2.525712   1.399270   0.000000
    19  C    2.513889   1.397882   2.404186   0.000000
    20  C    3.802472   2.423463   1.389284   2.776425   0.000000
    21  H    2.732737   2.152839   1.084834   3.389571   2.144733
    22  C    3.796986   2.424905   2.778145   1.391401   2.404258
    23  H    2.706956   2.147042   3.386744   1.084491   3.860869
    24  C    4.305568   2.806235   2.412842   2.411770   1.392779
    25  H    4.668109   3.402332   2.144151   3.861315   1.084912
    26  H    4.659122   3.403404   3.863005   2.146255   3.390336
    27  H    5.390227   3.890938   3.395972   3.396073   2.153323
    28  C    3.173528   4.198073   4.280713   5.492675   5.592480
    29  C    2.857368   4.005005   4.226299   5.277126   5.589690
    30  C    4.104147   5.280328   5.484558   6.510237   6.817805
    31  C    5.226741   6.415518   6.529205   7.683665   7.847649
    32  C    5.426214   6.560318   6.590972   7.853399   7.876226
    33  C    4.530705   5.561707   5.565130   6.844038   6.820723
    34  H    2.750154   3.560257   3.616212   4.811409   4.867905
    35  H    4.431290   5.568178   5.842073   6.704654   7.137256
    36  H    6.178739   7.380851   7.502164   8.626239   8.808364
    37  H    5.103950   6.016159   5.950817   7.253534   7.114577
    38  S    1.806235   2.745560   3.180800   3.897287   4.498018
    39  C    6.874740   7.994422   7.973428   9.283157   9.216904
    40  H    7.513394   8.696139   8.723995   9.975865   9.994714
    41  H    7.351158   8.327948   8.126827   9.660612   9.283446
    42  H    7.111122   8.269752   8.343098   9.494872   9.589583
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862961   0.000000
    23  H    4.285517   2.149879   0.000000
    24  C    3.393121   1.390514   3.393886   0.000000
    25  H    2.462912   3.389593   4.945762   2.152141   0.000000
    26  H    4.947823   1.084927   2.470609   2.150738   4.290247
    27  H    4.287992   2.152139   4.291272   1.084704   2.482424
    28  C    3.586221   6.569483   5.826221   6.616629   5.984376
    29  C    3.600425   6.422793   5.540505   6.559445   6.057055
    30  C    4.807137   7.668243   6.703711   7.806591   7.224193
    31  C    5.749870   8.833004   7.887657   8.910376   8.164739
    32  C    5.769883   8.961827   8.107937   8.976984   8.139142
    33  C    4.787757   7.901976   7.154448   7.896756   7.104916
    34  H    3.034497   5.814652   5.211332   5.842947   5.293714
    35  H    5.251943   7.859217   6.837154   8.053478   7.575853
    36  H    6.717984   9.784748   8.793668   9.871193   9.105029
    37  H    5.193619   8.238940   7.592053   8.182476   7.342367
    38  S    2.900215   5.030785   4.168357   5.281697   5.133031
    39  C    7.116006  10.373518   9.532769  10.348825   9.408418
    40  H    7.869118  11.106610  10.177081  11.120189  10.201976
    41  H    7.193803  10.654702  10.017060  10.490301   9.350568
    42  H    7.556139  10.610174   9.679205  10.657386   9.833794
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482442   0.000000
    28  C    7.551435   7.622754   0.000000
    29  C    7.383657   7.594175   1.394181   0.000000
    30  C    8.609373   8.827967   2.405431   1.393364   0.000000
    31  C    9.795604   9.918894   2.773941   2.412491   1.390091
    32  C    9.942894   9.965570   2.429798   2.813623   2.426455
    33  C    8.882929   8.872527   1.388081   2.408803   2.768853
    34  H    6.789512   6.830499   1.084700   2.154082   3.391877
    35  H    8.754122   9.063847   3.392302   2.153895   1.084793
    36  H   10.734939  10.874514   3.859640   3.390292   2.140358
    37  H    9.206693   9.113716   2.138072   3.387417   3.854897
    38  S    5.946531   6.322981   2.798868   1.780790   2.720045
    39  C   11.356129  11.313859   3.805710   4.318174   3.811843
    40  H   12.080476  12.101066   4.582180   4.828235   4.026760
    41  H   11.672122  11.401095   4.192700   4.820838   4.414452
    42  H   11.555306  11.630267   4.112738   4.811203   4.477833
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394334   0.000000
    33  C    2.390962   1.397091   0.000000
    34  H    3.858595   3.407407   2.145602   0.000000
    35  H    2.144641   3.402489   3.853281   4.294323   0.000000
    36  H    1.085784   2.149063   3.379847   4.944307   2.454895
    37  H    3.378804   2.150310   1.086122   2.456187   4.939258
    38  S    4.027073   4.592051   4.077410   2.967016   2.835043
    39  C    2.530598   1.504623   2.520875   4.666023   4.673981
    40  H    2.641506   2.156266   3.423911   5.532560   4.696504
    41  H    3.200734   2.153942   2.895639   4.956938   5.291878
    42  H    3.298122   2.152942   2.779708   4.835663   5.379839
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283030   0.000000
    38  S    4.859299   4.936408   0.000000
    39  C    2.738945   2.719273   6.096572   0.000000
    40  H    2.396708   3.771591   6.565870   1.092125   0.000000
    41  H    3.415332   2.880613   6.564797   1.094826   1.769456
    42  H    3.574900   2.669064   6.576374   1.093707   1.770095
                   41         42
    41  H    0.000000
    42  H    1.763689   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.895096   -1.062835    3.060017
      2          6           0       -3.206480   -0.648244    2.853753
      3          6           0       -3.709072   -0.552356    1.562412
      4          6           0       -2.923549   -0.860928    0.451027
      5          6           0       -1.602849   -1.233229    0.687966
      6          6           0       -1.083359   -1.356012    1.970402
      7          1           0       -1.497268   -1.154998    4.064703
      8          1           0       -3.840865   -0.409689    3.700660
      9          1           0       -4.732371   -0.240362    1.386935
     10          1           0       -0.058726   -1.670254    2.124531
     11         53           0       -0.257803   -1.635610   -0.938785
     12          6           0       -3.544123   -0.829468   -0.950356
     13          8           0       -2.936797   -1.512321   -1.812496
     14          8           0       -4.585805   -0.167512   -1.093395
     15          6           0        1.790297   -1.119019   -0.658924
     16          6           0        2.265721   -0.177468    0.168460
     17          6           0        3.747480    0.047023    0.108237
     18          6           0        4.279416    1.332523   -0.041737
     19          6           0        4.628206   -1.036710    0.170843
     20          6           0        5.651175    1.524475   -0.149162
     21          1           0        3.612330    2.186928   -0.084783
     22          6           0        6.002453   -0.843909    0.069502
     23          1           0        4.229120   -2.035772    0.307685
     24          6           0        6.519221    0.436732   -0.093100
     25          1           0        6.043907    2.527570   -0.277995
     26          1           0        6.669679   -1.697574    0.125477
     27          1           0        7.590473    0.588794   -0.169781
     28          6           0        0.116335    1.927856   -0.841008
     29          6           0        0.104038    1.656522    0.526460
     30          6           0       -0.992001    2.052536    1.290222
     31          6           0       -2.061210    2.707696    0.690298
     32          6           0       -2.073364    2.968533   -0.679368
     33          6           0       -0.966781    2.564970   -1.430682
     34          1           0        0.961198    1.623613   -1.449462
     35          1           0       -1.026696    1.830257    2.351431
     36          1           0       -2.910946    3.000533    1.299496
     37          1           0       -0.950432    2.752361   -2.500391
     38         16           0        1.468635    0.896907    1.382074
     39          6           0       -3.235681    3.659733   -1.339030
     40          1           0       -4.075496    3.768566   -0.649390
     41          1           0       -2.951092    4.658271   -1.686268
     42          1           0       -3.581285    3.096717   -2.210675
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2630461           0.1132293           0.1013065
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3362.5593759289 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3362.5223011624 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3362.5168852063 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.17D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.95D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999913    0.013136    0.000610   -0.000776 Ang=   1.51 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37786203.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.34D-14 for   2552.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.34D-15 for   2552   1990.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.34D-14 for   2552.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.56D-14 for   3040   2534.
 Error on total polarization charges =  0.06433
 SCF Done:  E(RwB97XD) =  -8316.25182660     A.U. after   15 cycles
            NFock= 15  Conv=0.47D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000025848    0.000175190    0.000092222
      2        6          -0.000068017   -0.000100094    0.000024421
      3        6          -0.000043561   -0.000076394   -0.000077535
      4        6           0.000106773    0.000398168    0.000165858
      5        6           0.000331558   -0.000089791    0.000046003
      6        6          -0.000366906   -0.000164856    0.000016065
      7        1          -0.000029807   -0.000026895   -0.000000780
      8        1           0.000016445    0.000006532   -0.000008022
      9        1          -0.000009073   -0.000027807    0.000031199
     10        1           0.000177519    0.000157901   -0.000014157
     11       53          -0.000127288   -0.000280547   -0.000170499
     12        6          -0.000086133   -0.000170878    0.000030171
     13        8          -0.000135911    0.000081454   -0.000010109
     14        8          -0.000223933   -0.000263033   -0.000167471
     15        6           0.000039484    0.000092220   -0.000070100
     16        6           0.000299359    0.000448578    0.000129544
     17        6           0.000043967   -0.000132272   -0.000021986
     18        6           0.000021640    0.000052847   -0.000045983
     19        6          -0.000032477   -0.000069338    0.000052929
     20        6          -0.000034814   -0.000031026   -0.000016999
     21        1          -0.000003618   -0.000003714    0.000022564
     22        6           0.000004348   -0.000024156    0.000055688
     23        1          -0.000064257    0.000029026   -0.000028379
     24        6           0.000000967    0.000046752   -0.000032875
     25        1           0.000016428   -0.000001378    0.000020501
     26        1           0.000009440    0.000015446   -0.000010355
     27        1           0.000001935    0.000004055   -0.000001032
     28        6           0.000180349   -0.000146604   -0.000087177
     29        6           0.000245015    0.000450025    0.000315031
     30        6          -0.000058538   -0.000254370   -0.000163041
     31        6          -0.000142544    0.000231435   -0.000163154
     32        6           0.000206042   -0.000091095    0.000003151
     33        6          -0.000047973   -0.000066361   -0.000106208
     34        1          -0.000032026    0.000187615    0.000119756
     35        1           0.000091661    0.000103119    0.000151207
     36        1           0.000020022   -0.000065149   -0.000033084
     37        1          -0.000004608   -0.000029509   -0.000002829
     38       16          -0.000343059   -0.000528507   -0.000170881
     39        6          -0.000040588   -0.000139570   -0.000041495
     40        1           0.000048001    0.000040710    0.000084587
     41        1          -0.000018969    0.000031754    0.000010659
     42        1           0.000027301    0.000230518    0.000072597
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000528507 RMS     0.000144304

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001895323 RMS     0.000315855
 Search for a local minimum.
 Step number  58 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   21
                                                     27   40   44   45   46
                                                     48   49   50   51   52
                                                     53   54   55   56   57
                                                     58
 DE= -3.50D-06 DEPred=-4.71D-06 R= 7.43D-01
 TightC=F SS=  1.41D+00  RLast= 7.66D-02 DXNew= 2.0000D-01 2.2986D-01
 Trust test= 7.43D-01 RLast= 7.66D-02 DXMaxT set to 2.00D-01
 ITU=  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1
 ITU=  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1
 ITU=  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00010   0.00357   0.00630   0.00916   0.01299
     Eigenvalues ---    0.01453   0.01598   0.01685   0.01760   0.01793
     Eigenvalues ---    0.01807   0.01843   0.01914   0.01981   0.02094
     Eigenvalues ---    0.02109   0.02260   0.02354   0.02372   0.02428
     Eigenvalues ---    0.02479   0.02545   0.02562   0.02671   0.02727
     Eigenvalues ---    0.02768   0.02836   0.02907   0.02909   0.02957
     Eigenvalues ---    0.03068   0.03413   0.03923   0.05069   0.05532
     Eigenvalues ---    0.05714   0.07715   0.10516   0.10696   0.10868
     Eigenvalues ---    0.11161   0.11215   0.11388   0.11598   0.11741
     Eigenvalues ---    0.12117   0.12136   0.12233   0.12338   0.12357
     Eigenvalues ---    0.12458   0.12480   0.12631   0.13715   0.14462
     Eigenvalues ---    0.14869   0.15983   0.16596   0.17158   0.17870
     Eigenvalues ---    0.18712   0.18756   0.19212   0.19302   0.19351
     Eigenvalues ---    0.19421   0.19515   0.19677   0.20298   0.20622
     Eigenvalues ---    0.21599   0.22265   0.23527   0.24604   0.25984
     Eigenvalues ---    0.28089   0.28274   0.29578   0.31524   0.32206
     Eigenvalues ---    0.32715   0.33768   0.34194   0.34715   0.35767
     Eigenvalues ---    0.36011   0.36053   0.36104   0.36139   0.36165
     Eigenvalues ---    0.36232   0.36268   0.36278   0.36322   0.36439
     Eigenvalues ---    0.36500   0.37100   0.39009   0.39673   0.40557
     Eigenvalues ---    0.42264   0.42365   0.42569   0.42844   0.43427
     Eigenvalues ---    0.47229   0.47499   0.47792   0.47820   0.48039
     Eigenvalues ---    0.48373   0.51626   0.51795   0.51853   0.54717
     Eigenvalues ---    0.57524   0.67787   0.80256   1.06585   3.05670
 Eigenvalue     1 is   9.90D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42345  -0.42247  -0.40935  -0.39930  -0.39832
                          D93       D39       D76       D89       D85
   1                   -0.38520   0.03188   0.03055  -0.03007   0.02845
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    58   57   56   55   54   53   52   51   50   49
 RFO step:  Lambda=-4.95325783D-05.
 DidBck=T Rises=F RFO-DIIS coefs:    0.62581   -0.71186    0.34468   -0.14406    0.80076
                  RFO-DIIS coefs:   -0.10791   -0.24790   -0.23684   -1.07140    1.74873
 Iteration  1 RMS(Cart)=  0.08436334 RMS(Int)=  0.00143416
 Iteration  2 RMS(Cart)=  0.00274147 RMS(Int)=  0.00000436
 Iteration  3 RMS(Cart)=  0.00000370 RMS(Int)=  0.00000405
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000405
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62812  -0.00009  -0.00023   0.00003  -0.00020   2.62792
    R2        2.62674   0.00002   0.00028  -0.00003   0.00025   2.62700
    R3        2.04942  -0.00000  -0.00000  -0.00001  -0.00001   2.04941
    R4        2.62485  -0.00005   0.00014  -0.00005   0.00009   2.62494
    R5        2.04981  -0.00002  -0.00003   0.00000  -0.00003   2.04979
    R6        2.63713   0.00007  -0.00017   0.00002  -0.00015   2.63698
    R7        2.04865   0.00000  -0.00007  -0.00003  -0.00009   2.04856
    R8        2.63140   0.00049  -0.00014   0.00011  -0.00002   2.63138
    R9        2.89688   0.00019   0.00013   0.00011   0.00024   2.89712
   R10        2.62501  -0.00001  -0.00060   0.00024  -0.00036   2.62465
   R11        4.06066   0.00027  -0.00241   0.00033  -0.00208   4.05858
   R12        2.04613   0.00014   0.00017   0.00003   0.00020   2.04633
   R13        4.02645   0.00052   0.00876   0.00016   0.00892   4.03537
   R14        2.37416  -0.00006   0.00020  -0.00009   0.00011   2.37427
   R15        2.34794   0.00005  -0.00012  -0.00004  -0.00016   2.34778
   R16        2.53330   0.00038   0.00129   0.00001   0.00129   2.53459
   R17        2.83436  -0.00006  -0.00075   0.00010  -0.00065   2.83371
   R18        3.41329  -0.00005   0.00037   0.00054   0.00091   3.41420
   R19        2.64424   0.00002   0.00003  -0.00003   0.00000   2.64424
   R20        2.64161  -0.00006  -0.00018  -0.00000  -0.00018   2.64143
   R21        2.62537  -0.00003  -0.00015   0.00001  -0.00014   2.62522
   R22        2.05004   0.00001   0.00002   0.00001   0.00003   2.05007
   R23        2.62937   0.00003   0.00014   0.00000   0.00014   2.62951
   R24        2.04939   0.00000  -0.00001  -0.00001  -0.00001   2.04938
   R25        2.63197  -0.00001   0.00013   0.00002   0.00015   2.63212
   R26        2.05019   0.00001  -0.00000   0.00000  -0.00000   2.05019
   R27        2.62769   0.00003  -0.00011  -0.00001  -0.00012   2.62757
   R28        2.05022  -0.00000  -0.00001   0.00001   0.00000   2.05022
   R29        2.04979   0.00000  -0.00000   0.00000  -0.00000   2.04979
   R30        2.63462   0.00003   0.00108  -0.00003   0.00105   2.63567
   R31        2.62309  -0.00004  -0.00147   0.00021  -0.00126   2.62183
   R32        2.04979  -0.00009   0.00018  -0.00008   0.00010   2.04988
   R33        2.63308  -0.00008  -0.00133   0.00004  -0.00129   2.63179
   R34        3.36521  -0.00017   0.00076   0.00035   0.00111   3.36632
   R35        2.62689   0.00009   0.00132  -0.00011   0.00121   2.62811
   R36        2.04996   0.00006   0.00017   0.00003   0.00020   2.05016
   R37        2.63491  -0.00011  -0.00115  -0.00005  -0.00120   2.63371
   R38        2.05183  -0.00003  -0.00012   0.00000  -0.00012   2.05171
   R39        2.64012  -0.00007   0.00137  -0.00003   0.00133   2.64145
   R40        2.84333   0.00006  -0.00019  -0.00004  -0.00023   2.84309
   R41        2.05247  -0.00002  -0.00002  -0.00000  -0.00003   2.05244
   R42        2.06382   0.00001  -0.00018   0.00006  -0.00012   2.06369
   R43        2.06892   0.00003  -0.00070  -0.00005  -0.00075   2.06817
   R44        2.06681  -0.00010   0.00087   0.00001   0.00088   2.06768
    A1        2.09125   0.00002  -0.00008   0.00004  -0.00004   2.09121
    A2        2.10439  -0.00004   0.00018  -0.00000   0.00018   2.10457
    A3        2.08754   0.00001  -0.00010  -0.00003  -0.00013   2.08740
    A4        2.09399  -0.00004  -0.00009  -0.00005  -0.00014   2.09385
    A5        2.09582   0.00001  -0.00001   0.00002   0.00001   2.09582
    A6        2.09332   0.00003   0.00010   0.00004   0.00013   2.09345
    A7        2.11936   0.00012   0.00026   0.00003   0.00029   2.11966
    A8        2.10818  -0.00010  -0.00007  -0.00003  -0.00010   2.10808
    A9        2.05562  -0.00002  -0.00018  -0.00000  -0.00018   2.05544
   A10        2.04596  -0.00004  -0.00032   0.00016  -0.00017   2.04580
   A11        2.08936  -0.00052  -0.00042  -0.00023  -0.00065   2.08871
   A12        2.14717   0.00055   0.00077   0.00009   0.00086   2.14803
   A13        2.13581  -0.00026   0.00047  -0.00028   0.00018   2.13598
   A14        2.11173   0.00053   0.00066   0.00000   0.00066   2.11239
   A15        2.03563  -0.00028  -0.00111   0.00028  -0.00083   2.03480
   A16        2.07906   0.00019  -0.00007   0.00013   0.00006   2.07912
   A17        2.09700  -0.00000   0.00087  -0.00009   0.00078   2.09778
   A18        2.10711  -0.00019  -0.00080  -0.00004  -0.00084   2.10627
   A19        2.04524   0.00048  -0.01413   0.00031  -0.01382   2.03142
   A20        2.00477   0.00014   0.00063   0.00014   0.00077   2.00554
   A21        2.04381   0.00007   0.00014   0.00011   0.00025   2.04406
   A22        2.23427  -0.00022  -0.00072  -0.00025  -0.00098   2.23329
   A23        2.20464   0.00190  -0.01185   0.00007  -0.01179   2.19286
   A24        2.01607  -0.00035   0.00086  -0.00028   0.00057   2.01664
   A25        2.31306   0.00057  -0.00250   0.00048  -0.00203   2.31103
   A26        1.95403  -0.00023   0.00168  -0.00020   0.00147   1.95549
   A27        2.11457   0.00004  -0.00036   0.00049   0.00013   2.11470
   A28        2.09971  -0.00009   0.00011  -0.00041  -0.00030   2.09941
   A29        2.06863   0.00005   0.00025  -0.00007   0.00018   2.06881
   A30        2.10665  -0.00002  -0.00010   0.00000  -0.00009   2.10656
   A31        2.08753   0.00001  -0.00013   0.00007  -0.00006   2.08747
   A32        2.08895   0.00001   0.00023  -0.00007   0.00015   2.08910
   A33        2.10783  -0.00003  -0.00016   0.00010  -0.00006   2.10777
   A34        2.08059  -0.00005   0.00007  -0.00028  -0.00021   2.08038
   A35        2.09474   0.00008   0.00009   0.00018   0.00027   2.09501
   A36        2.09944   0.00000  -0.00009   0.00005  -0.00004   2.09940
   A37        2.08789   0.00001   0.00013   0.00002   0.00015   2.08804
   A38        2.09585  -0.00001  -0.00004  -0.00006  -0.00011   2.09574
   A39        2.09808  -0.00000  -0.00005  -0.00004  -0.00009   2.09799
   A40        2.08820   0.00002   0.00011   0.00003   0.00014   2.08834
   A41        2.09687  -0.00002  -0.00006   0.00001  -0.00005   2.09683
   A42        2.08560   0.00000   0.00014  -0.00003   0.00011   2.08570
   A43        2.09808  -0.00001  -0.00008   0.00002  -0.00007   2.09801
   A44        2.09949   0.00000  -0.00006   0.00002  -0.00004   2.09945
   A45        2.09338   0.00002   0.00010   0.00008   0.00017   2.09355
   A46        2.09726   0.00008  -0.00088   0.00034  -0.00055   2.09671
   A47        2.09233  -0.00009   0.00077  -0.00040   0.00036   2.09269
   A48        2.08204   0.00007   0.00063  -0.00024   0.00038   2.08242
   A49        2.15020  -0.00039  -0.00603   0.00088  -0.00516   2.14504
   A50        2.04951   0.00032   0.00556  -0.00058   0.00498   2.05449
   A51        2.09720  -0.00013  -0.00045   0.00017  -0.00029   2.09691
   A52        2.09803   0.00006   0.00015  -0.00022  -0.00007   2.09796
   A53        2.08767   0.00008   0.00035   0.00002   0.00037   2.08804
   A54        2.11625   0.00006  -0.00037   0.00010  -0.00027   2.11598
   A55        2.07936  -0.00007  -0.00005  -0.00002  -0.00007   2.07928
   A56        2.08733   0.00001   0.00039  -0.00008   0.00031   2.08764
   A57        2.05705   0.00005   0.00085  -0.00016   0.00069   2.05773
   A58        2.12156  -0.00018   0.00040  -0.00057  -0.00018   2.12138
   A59        2.10458   0.00013  -0.00126   0.00073  -0.00053   2.10405
   A60        2.12020  -0.00007  -0.00078   0.00006  -0.00072   2.11947
   A61        2.07812   0.00003   0.00094  -0.00013   0.00081   2.07893
   A62        2.08487   0.00004  -0.00015   0.00007  -0.00008   2.08479
   A63        1.84321   0.00013  -0.00610   0.00011  -0.00599   1.83722
   A64        1.94224  -0.00007   0.00037  -0.00019   0.00018   1.94242
   A65        1.93610  -0.00004   0.00127   0.00002   0.00129   1.93738
   A66        1.93588   0.00024  -0.00103  -0.00021  -0.00124   1.93464
   A67        1.88523  -0.00004   0.00244   0.00010   0.00254   1.88777
   A68        1.88764   0.00004  -0.00120  -0.00034  -0.00155   1.88608
   A69        1.87431  -0.00014  -0.00189   0.00065  -0.00124   1.87307
    D1        0.02105  -0.00004  -0.00198  -0.00028  -0.00226   0.01879
    D2       -3.13188  -0.00007  -0.00235  -0.00020  -0.00255  -3.13444
    D3       -3.12597   0.00004  -0.00020  -0.00011  -0.00031  -3.12628
    D4        0.00428   0.00000  -0.00057  -0.00003  -0.00060   0.00368
    D5       -0.00424   0.00013   0.00220   0.00017   0.00236  -0.00187
    D6        3.13152  -0.00000   0.00215   0.00061   0.00276   3.13429
    D7       -3.14046   0.00005   0.00043  -0.00000   0.00043  -3.14003
    D8       -0.00470  -0.00008   0.00039   0.00044   0.00083  -0.00386
    D9       -0.00315  -0.00006  -0.00155  -0.00004  -0.00159  -0.00474
   D10        3.13061  -0.00009   0.00038   0.00028   0.00067   3.13128
   D11       -3.13342  -0.00002  -0.00118  -0.00012  -0.00130  -3.13472
   D12        0.00034  -0.00006   0.00075   0.00020   0.00095   0.00130
   D13       -0.03052   0.00006   0.00467   0.00045   0.00512  -0.02540
   D14        3.07245  -0.00026   0.00539   0.00095   0.00634   3.07878
   D15        3.11867   0.00010   0.00279   0.00014   0.00293   3.12160
   D16       -0.06154  -0.00022   0.00351   0.00063   0.00415  -0.05740
   D17        0.04823   0.00003  -0.00446  -0.00058  -0.00505   0.04318
   D18       -3.08609  -0.00019  -0.00506  -0.00106  -0.00613  -3.09221
   D19       -3.05335   0.00038  -0.00518  -0.00109  -0.00627  -3.05962
   D20        0.09552   0.00016  -0.00578  -0.00157  -0.00735   0.08817
   D21       -2.75680   0.00017  -0.02069  -0.00025  -0.02094  -2.77774
   D22        0.35911  -0.00020  -0.01896  -0.00037  -0.01933   0.33978
   D23        0.34383  -0.00018  -0.01996   0.00027  -0.01968   0.32415
   D24       -2.82345  -0.00055  -0.01822   0.00016  -0.01807  -2.84152
   D25       -0.03150  -0.00012   0.00110   0.00028   0.00138  -0.03012
   D26        3.11596   0.00001   0.00114  -0.00017   0.00097   3.11693
   D27        3.10311   0.00009   0.00168   0.00074   0.00242   3.10554
   D28       -0.03261   0.00022   0.00172   0.00029   0.00201  -0.03060
   D29        2.55238   0.00140   0.03282   0.00023   0.03305   2.58543
   D30       -0.58234   0.00119   0.03225  -0.00022   0.03202  -0.55031
   D31       -0.44374   0.00029  -0.04167   0.00225  -0.03941  -0.48315
   D32       -3.07445  -0.00147  -0.00369  -0.00219  -0.00588  -3.08034
   D33        0.07644  -0.00104  -0.00580  -0.00159  -0.00739   0.06906
   D34        2.25991   0.00017  -0.00898  -0.00032  -0.00930   2.25061
   D35       -0.85593   0.00017  -0.00895  -0.00082  -0.00978  -0.86571
   D36       -0.88907  -0.00016  -0.00734  -0.00079  -0.00812  -0.89720
   D37        2.27827  -0.00017  -0.00731  -0.00129  -0.00860   2.26967
   D38       -0.88302  -0.00187   0.00040   0.00067   0.00107  -0.88194
   D39        2.26763  -0.00145  -0.00164   0.00125  -0.00039   2.26724
   D40       -3.09717  -0.00000   0.00018  -0.00042  -0.00024  -3.09741
   D41        0.03334   0.00001  -0.00025  -0.00044  -0.00069   0.03265
   D42        0.01912   0.00000   0.00015   0.00007   0.00022   0.01934
   D43       -3.13356   0.00002  -0.00028   0.00005  -0.00023  -3.13379
   D44        3.10264   0.00000   0.00039   0.00047   0.00086   3.10349
   D45       -0.04711   0.00003   0.00024   0.00068   0.00091  -0.04620
   D46       -0.01388  -0.00000   0.00043  -0.00003   0.00039  -0.01348
   D47        3.11956   0.00002   0.00027   0.00018   0.00045   3.12001
   D48       -0.01313   0.00001  -0.00053  -0.00007  -0.00060  -0.01373
   D49        3.12760   0.00001  -0.00021  -0.00002  -0.00023   3.12737
   D50        3.13956  -0.00001  -0.00010  -0.00005  -0.00015   3.13940
   D51       -0.00290  -0.00000   0.00022   0.00000   0.00022  -0.00268
   D52        0.00260  -0.00000  -0.00062  -0.00001  -0.00063   0.00197
   D53        3.13623   0.00001  -0.00057   0.00003  -0.00054   3.13569
   D54       -3.13077  -0.00003  -0.00046  -0.00022  -0.00068  -3.13145
   D55        0.00285  -0.00001  -0.00041  -0.00018  -0.00059   0.00226
   D56        0.00149  -0.00001   0.00035   0.00002   0.00037   0.00186
   D57       -3.13372  -0.00000   0.00037  -0.00000   0.00037  -3.13335
   D58       -3.13924  -0.00002   0.00003  -0.00003  -0.00000  -3.13924
   D59        0.00874  -0.00001   0.00005  -0.00005   0.00000   0.00874
   D60        0.00374   0.00001   0.00022   0.00001   0.00024   0.00397
   D61        3.13894   0.00000   0.00020   0.00004   0.00023   3.13918
   D62       -3.12985  -0.00001   0.00018  -0.00002   0.00015  -3.12970
   D63        0.00536  -0.00002   0.00015  -0.00000   0.00015   0.00551
   D64       -0.01979   0.00008  -0.00113  -0.00011  -0.00125  -0.02104
   D65       -3.10232   0.00025  -0.00430  -0.00150  -0.00577  -3.10809
   D66       -3.13879  -0.00011   0.00061  -0.00108  -0.00047  -3.13927
   D67        0.06186   0.00006  -0.00255  -0.00246  -0.00499   0.05686
   D68        0.02017   0.00002  -0.00066  -0.00044  -0.00109   0.01908
   D69       -3.12135  -0.00011  -0.00093  -0.00015  -0.00108  -3.12243
   D70        3.13924   0.00021  -0.00242   0.00053  -0.00188   3.13736
   D71       -0.00228   0.00008  -0.00269   0.00083  -0.00186  -0.00414
   D72        0.00301  -0.00008   0.00055   0.00049   0.00103   0.00404
   D73        3.11875   0.00011   0.00259  -0.00091   0.00167   3.12042
   D74        3.08893  -0.00026   0.00312   0.00184   0.00498   3.09391
   D75       -0.07852  -0.00007   0.00515   0.00045   0.00562  -0.07289
   D76       -0.53219  -0.00030  -0.04896  -0.00033  -0.04930  -0.58149
   D77        2.66743  -0.00012  -0.05191  -0.00170  -0.05361   2.61382
   D78        0.01405  -0.00003   0.00184  -0.00032   0.00153   0.01557
   D79        3.13159   0.00009   0.00029  -0.00034  -0.00005   3.13155
   D80       -3.10185  -0.00021  -0.00018   0.00107   0.00089  -3.10095
   D81        0.01570  -0.00009  -0.00174   0.00105  -0.00068   0.01502
   D82       -0.01379   0.00012  -0.00354  -0.00022  -0.00376  -0.01755
   D83        3.12622   0.00022  -0.00912  -0.00035  -0.00946   3.11676
   D84       -3.13123   0.00001  -0.00197  -0.00020  -0.00217  -3.13340
   D85        0.00878   0.00010  -0.00755  -0.00033  -0.00788   0.00091
   D86       -0.00333  -0.00013   0.00295   0.00060   0.00355   0.00022
   D87        3.13819   0.00001   0.00323   0.00031   0.00353  -3.14146
   D88        3.13982  -0.00022   0.00846   0.00073   0.00919  -3.13417
   D89       -0.00184  -0.00008   0.00874   0.00043   0.00917   0.00734
   D90       -0.15168   0.00002   0.15396  -0.00025   0.15371   0.00204
   D91        1.94773  -0.00010   0.15817  -0.00024   0.15793   2.10566
   D92       -2.25399  -0.00015   0.15594   0.00046   0.15640  -2.09760
   D93        2.98829   0.00011   0.14824  -0.00038   0.14786   3.13616
   D94       -1.19548  -0.00001   0.15245  -0.00037   0.15208  -1.04340
   D95        0.88598  -0.00005   0.15023   0.00032   0.15055   1.03652
         Item               Value     Threshold  Converged?
 Maximum Force            0.001895     0.000450     NO 
 RMS     Force            0.000316     0.000300     NO 
 Maximum Displacement     0.315937     0.001800     NO 
 RMS     Displacement     0.084417     0.001200     NO 
 Predicted change in Energy=-4.419311D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.364971   -2.945139    2.179853
      2          6           0       -2.718613   -2.652591    2.306071
      3          6           0       -3.382198   -1.984218    1.285083
      4          6           0       -2.718992   -1.587768    0.123100
      5          6           0       -1.356267   -1.862417    0.042405
      6          6           0       -0.675083   -2.547195    1.040468
      7          1           0       -0.840323   -3.479009    2.964627
      8          1           0       -3.259568   -2.955221    3.196215
      9          1           0       -4.439311   -1.757907    1.365462
     10          1           0        0.380602   -2.765845    0.938844
     11         53           0       -0.197054   -1.226687   -1.650146
     12          6           0       -3.507885   -0.926531   -1.013026
     13          8           0       -2.954780   -0.976177   -2.140044
     14          8           0       -4.612252   -0.435830   -0.724725
     15          6           0        1.846567   -0.736892   -1.270994
     16          6           0        2.339420   -0.286201   -0.107844
     17          6           0        3.797277    0.064782   -0.115932
     18          6           0        4.246693    1.302574    0.357198
     19          6           0        4.736168   -0.835009   -0.628437
     20          6           0        5.593379    1.638314    0.297057
     21          1           0        3.533840    2.011198    0.765353
     22          6           0        6.086020   -0.501542   -0.682323
     23          1           0        4.402308   -1.805312   -0.979370
     24          6           0        6.519568    0.736868   -0.222189
     25          1           0        5.921098    2.608009    0.656673
     26          1           0        6.799993   -1.215883   -1.078596
     27          1           0        7.571795    0.997359   -0.261486
     28          6           0        0.041296    1.887867    0.172116
     29          6           0        0.121056    0.943609    1.195498
     30          6           0       -0.961405    0.777499    2.055874
     31          6           0       -2.109812    1.544066    1.889514
     32          6           0       -2.214050    2.475218    0.857777
     33          6           0       -1.117826    2.631742    0.004765
     34          1           0        0.875724    2.026715   -0.506953
     35          1           0       -0.922575    0.033562    2.844575
     36          1           0       -2.947494    1.394443    2.563820
     37          1           0       -1.171751    3.350540   -0.807669
     38         16           0        1.586505   -0.018299    1.512519
     39          6           0       -3.464878    3.285590    0.652241
     40          1           0       -4.223863    3.039421    1.397853
     41          1           0       -3.253774    4.357244    0.721319
     42          1           0       -3.890229    3.100611   -0.338754
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390634   0.000000
     3  C    2.406904   1.389058   0.000000
     4  C    2.811772   2.428829   1.395428   0.000000
     5  C    2.396048   2.757634   2.379806   1.392467   0.000000
     6  C    1.390146   2.406009   2.775834   2.437136   1.388907
     7  H    1.084501   2.155142   3.393582   3.896212   3.379194
     8  H    2.150021   1.084700   2.147163   3.406785   3.842303
     9  H    3.394749   2.155459   1.084050   2.128827   3.356569
    10  H    2.149250   3.389288   3.858690   3.414790   2.153253
    11  I    4.357293   4.903378   4.397109   3.104022   2.147710
    12  C    4.342964   3.823432   2.532944   1.533091   2.572795
    13  O    5.006577   4.757528   3.595877   2.356154   2.846708
    14  O    5.027727   4.205427   2.819551   2.372804   3.636629
    15  C    5.205639   6.107877   5.952255   4.848899   3.640051
    16  C    5.101570   6.083624   6.128655   5.228283   4.020589
    17  C    6.401489   7.463715   7.596453   6.726799   5.504379
    18  C    7.270207   8.243599   8.358466   7.545174   6.442781
    19  C    7.040103   8.215151   8.419627   7.530662   6.214770
    20  C    8.542341   9.567508   9.729333   8.918149   7.785727
    21  H    7.110868   7.950969   8.004065   7.243132   6.280183
    22  C    8.347484   9.543536   9.783464   8.908245   7.600319
    23  H    6.673935   7.887935   8.109148   7.209416   5.848801
    24  C    9.027344  10.159947  10.378880   9.532794   8.297896
    25  H    9.286783  10.248856  10.393978   9.619793   8.562832
    26  H    8.959601  10.204115  10.481142   9.601742   8.258283
    27  H   10.068229  11.216372  11.457384  10.617490   9.379817
    28  C    5.419090   5.725960   5.286970   4.438652   4.004327
    29  C    4.277803   4.714844   4.566507   3.952693   3.374298
    30  C    3.746501   3.862110   3.752524   3.524090   3.343520
    31  C    4.559830   4.260996   3.799091   3.646876   3.947628
    32  C    5.643501   5.352249   4.629659   4.159636   4.496188
    33  C    5.991134   5.981865   5.298461   4.514643   4.500637
    34  H    6.079389   6.536686   6.117915   5.136481   4.517624
    35  H    3.083866   3.275845   3.543049   3.641738   3.411009
    36  H    4.635061   4.061688   3.638611   3.860429   4.415504
    37  H    6.971241   6.937272   6.142096   5.258058   5.285035
    38  S    4.209862   5.109136   5.348325   4.788635   3.771196
    39  C    6.750199   6.209191   5.308314   4.958422   5.596437
    40  H    6.678305   5.957318   5.094906   5.029961   5.838524
    41  H    7.682428   7.206637   6.367768   5.998918   6.538014
    42  H    7.019360   6.439497   5.361944   4.854483   5.585507
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144288   0.000000
     8  H    3.390176   2.486108   0.000000
     9  H    3.859794   4.297934   2.485359   0.000000
    10  H    1.082869   2.470438   4.287473   4.942621   0.000000
    11  I    3.035071   5.175218   5.987824   5.231905   3.066849
    12  C    3.855925   5.427039   4.679204   2.686251   4.723685
    13  O    4.216725   6.065704   5.699576   3.886323   4.879265
    14  O    4.803651   6.090953   4.852922   2.479249   5.755434
    15  C    3.870241   5.716561   7.137895   6.892433   3.339024
    16  C    3.939281   5.453885   7.027740   7.091385   3.328836
    17  C    5.306758   6.599669   8.360011   8.564934   4.560555
    18  C    6.285814   7.452514   9.084756   9.264438   5.642429
    19  C    5.915950   7.141296   9.113455   9.434871   5.015521
    20  C    7.573952   8.642653  10.386546  10.645688   6.854308
    21  H    6.210448   7.356119   8.759269   8.839537   5.726530
    22  C    7.270847   8.374950  10.411705  10.796039   6.348783
    23  H    5.514529   6.770639   8.801258   9.147388   4.558101
    24  C    8.008893   9.060763  10.997659  11.350840   7.162674
    25  H    8.380515   9.385908  11.031022  11.265065   7.723667
    26  H    7.882866   8.935537  11.067704  11.514737   6.905145
    27  H    9.070278  10.060289  12.037317  12.430009   8.204618
    28  C    4.575697   6.113815   6.595178   5.898439   4.728639
    29  C    3.583795   4.859385   5.534651   5.303209   3.727369
    30  C    3.488068   4.354119   4.529362   4.358988   3.950193
    31  C    4.417889   5.291385   4.824208   4.074828   5.067669
    32  C    5.256085   6.463650   6.004254   4.809249   5.848721
    33  C    5.300008   6.795519   6.781339   5.670342   5.679061
    34  H    5.071505   6.731247   7.458805   6.788144   5.030318
    35  H    3.158538   3.515584   3.810250   4.214803   3.628603
    36  H    4.798017   5.324599   4.406460   3.687667   5.569988
    37  H    6.200449   7.809149   7.755817   6.441714   6.547539
    38  S    3.425336   4.469299   5.911410   6.273621   3.054883
    39  C    6.477272   7.615459   6.742527   5.186045   7.175633
    40  H    6.628110   7.509531   6.332433   4.802273   7.423806
    41  H    7.377179   8.500826   7.719928   6.262227   7.999649
    42  H    6.643578   7.969044   7.040373   5.177938   7.368009
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.384910   0.000000
    13  O    2.812082   1.256407   0.000000
    14  O    4.579937   1.242389   2.245510   0.000000
    15  C    2.135426   5.364015   4.885226   6.488866   0.000000
    16  C    3.113986   5.951499   5.712657   6.980592   1.341248
    17  C    4.469495   7.426497   7.125369   8.446384   2.404604
    18  C    5.493040   8.184125   7.955509   9.092497   3.545566
    19  C    5.053117   8.253526   7.839360   9.357434   2.961807
    20  C    6.747514   9.546085   9.265313  10.464273   4.705209
    21  H    5.498919   7.834460   7.711545   8.635224   3.813870
    22  C    6.398401   9.609005   9.169857  10.698557   4.286594
    23  H    4.683895   7.958928   7.494088   9.121546   2.785386
    24  C    7.141963  10.195202   9.817126  11.204695   5.010879
    25  H    7.580112  10.207183   9.972423  11.051004   5.613027
    26  H    7.020360  10.312147   9.815280  11.444345   4.980249
    27  H    8.199377  11.270558  10.873482  12.276792   6.066711
    28  C    3.616338   4.682102   4.746083   5.278200   3.497275
    29  C    3.592919   4.641574   4.926680   5.290965   3.447470
    30  C    4.282006   4.336637   4.965344   4.746849   4.609353
    31  C    4.885173   4.059950   4.827311   4.125099   5.553784
    32  C    4.905309   4.092165   4.631170   4.090218   5.598029
    33  C    4.298142   4.405631   4.581668   4.706715   4.665070
    34  H    3.611422   5.309783   5.133917   6.019089   3.027180
    35  H    4.724101   4.742014   5.476847   5.154993   5.019926
    36  H    5.673866   4.300557   5.267469   4.115319   6.498570
    37  H    4.755083   4.877810   4.865686   5.116691   5.102158
    38  S    3.826714   5.758131   5.906100   6.603346   2.886512
    39  C    6.028292   4.529561   5.120518   4.130553   6.934742
    40  H    6.610988   4.696141   5.500210   4.090667   7.631082
    41  H    6.793207   5.566938   6.059882   5.187491   7.478837
    42  H    5.838219   4.101062   4.554109   3.629974   6.964648
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499534   0.000000
    18  C    2.525503   1.399271   0.000000
    19  C    2.513287   1.397785   2.404231   0.000000
    20  C    3.802098   2.423333   1.389209   2.776450   0.000000
    21  H    2.732610   2.152812   1.084849   3.389564   2.144772
    22  C    3.796500   2.424843   2.778230   1.391475   2.404342
    23  H    2.706060   2.146820   3.386678   1.084483   3.860890
    24  C    4.305042   2.806040   2.412815   2.411711   1.392856
    25  H    4.667908   3.402285   2.144173   3.861340   1.084911
    26  H    4.658689   3.403399   3.863091   2.146411   3.390395
    27  H    5.389702   3.890742   3.395914   3.396028   2.153352
    28  C    3.175897   4.184973   4.249963   5.486052   5.559092
    29  C    2.851713   4.000848   4.225220   5.271573   5.588929
    30  C    4.087613   5.279182   5.503225   6.501389   6.841026
    31  C    5.209125   6.411224   6.543047   7.672518   7.866635
    32  C    5.412204   6.549379   6.585353   7.840407   7.872151
    33  C    4.525441   5.546358   5.537956   6.832902   6.790626
    34  H    2.766093   3.540840   3.554513   4.807000   4.801411
    35  H    4.411307   5.571587   5.875267   6.696089   7.177933
    36  H    6.157419   7.378415   7.525553   8.613921   8.839921
    37  H    5.103329   5.997161   5.908520   7.242545   7.065346
    38  S    1.806717   2.747047   3.186859   3.895008   4.502971
    39  C    6.857499   7.981390   7.967918   9.266965   9.213669
    40  H    7.510231   8.687849   8.709186   9.969916   9.977630
    41  H    7.316618   8.297200   8.106824   9.623955   9.265241
    42  H    7.094529   8.268231   8.362223   9.486187   9.616724
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863063   0.000000
    23  H    4.285329   2.150102   0.000000
    24  C    3.393189   1.390448   3.393935   0.000000
    25  H    2.463128   3.389604   4.945782   2.152146   0.000000
    26  H    4.947924   1.084930   2.471066   2.150652   4.290194
    27  H    4.288048   2.152054   4.291384   1.084703   2.482339
    28  C    3.544715   6.555763   5.829572   6.591531   5.943524
    29  C    3.601647   6.418369   5.533148   6.556946   6.058139
    30  C    4.836805   7.668107   6.682292   7.820242   7.257919
    31  C    5.773453   8.830091   7.864892   8.920598   8.194351
    32  C    5.767330   8.951211   8.091615   8.970189   8.138717
    33  C    4.754110   7.885743   7.150373   7.872220   7.069087
    34  H    2.946961   5.793963   5.229187   5.796358   5.210348
    35  H    5.300362   7.864206   6.808699   8.079924   7.632206
    36  H    6.754447   9.784507   8.764258   9.890376   9.152152
    37  H    5.139146   8.217632   7.594894   8.144351   7.280395
    38  S    2.910194   5.029561   4.163132   5.283427   5.139909
    39  C    7.114697  10.360650   9.511679  10.341653   9.410403
    40  H    7.851067  11.097713  10.175139  11.106197  10.181145
    41  H    7.181752  10.621193   9.974217  10.464968   9.340358
    42  H    7.584370  10.612214   9.656326  10.675427   9.873990
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482295   0.000000
    28  C    7.541719   7.595356   0.000000
    29  C    7.378557   7.592049   1.394738   0.000000
    30  C    8.604520   8.844999   2.405591   1.392682   0.000000
    31  C    9.788341   9.932734   2.773972   2.412256   1.390733
    32  C    9.931100   9.959899   2.429341   2.812935   2.426275
    33  C    8.869596   8.845994   1.387415   2.408830   2.769428
    34  H    6.777770   6.779173   1.084751   2.154293   3.391706
    35  H    8.751596   9.095650   3.392570   2.153325   1.084896
    36  H   10.728211  10.899334   3.859609   3.389920   2.140836
    37  H    9.190991   9.071129   2.137961   3.387823   3.855472
    38  S    5.943781   6.324741   2.796036   1.781379   2.724037
    39  C   11.341368  11.308362   3.804919   4.317282   3.811572
    40  H   12.073351  12.085569   4.584767   4.828219   4.024043
    41  H   11.635190  11.377507   4.154146   4.823611   4.455397
    42  H   11.552503  11.653653   4.145917   4.805933   4.439494
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393698   0.000000
    33  C    2.391517   1.397797   0.000000
    34  H    3.858683   3.407396   2.145263   0.000000
    35  H    2.145530   3.402494   3.853983   4.294098   0.000000
    36  H    1.085720   2.148627   3.380438   4.944332   2.455834
    37  H    3.379069   2.150880   1.086107   2.456644   4.939972
    38  S    4.030617   4.592444   4.075469   2.960669   2.841223
    39  C    2.529813   1.504499   2.520991   4.665761   4.673898
    40  H    2.635722   2.156236   3.428464   5.537116   4.693262
    41  H    3.253813   2.154452   2.837795   4.898242   5.351349
    42  H    3.249292   2.152296   2.832678   4.888339   5.324223
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283284   0.000000
    38  S    4.863973   4.933592   0.000000
    39  C    2.738294   2.719189   6.096904   0.000000
    40  H    2.386326   3.778427   6.566825   1.092060   0.000000
    41  H    3.502400   2.772377   6.572646   1.094431   1.770714
    42  H    3.496383   2.769922   6.568823   1.094172   1.769424
                   41         42
    41  H    0.000000
    42  H    1.762939   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.805158   -1.384683    2.991086
      2          6           0       -3.127338   -0.971403    2.869013
      3          6           0       -3.670300   -0.745385    1.610605
      4          6           0       -2.914988   -0.918236    0.450069
      5          6           0       -1.584211   -1.296935    0.606861
      6          6           0       -1.024279   -1.548630    1.852729
      7          1           0       -1.375326   -1.577678    3.967888
      8          1           0       -3.738540   -0.835694    3.754783
      9          1           0       -4.702172   -0.432181    1.499655
     10          1           0        0.007973   -1.863663    1.941128
     11         53           0       -0.286212   -1.509573   -1.090973
     12          6           0       -3.577585   -0.737912   -0.920630
     13          8           0       -2.977958   -1.292515   -1.875315
     14          8           0       -4.640136   -0.095043   -0.955781
     15          6           0        1.775204   -1.051814   -0.773071
     16          6           0        2.253358   -0.192650    0.139153
     17          6           0        3.737639    0.019018    0.112530
     18          6           0        4.284872    1.306174    0.071028
     19          6           0        4.605796   -1.076385    0.098394
     20          6           0        5.659683    1.490146   -0.006095
     21          1           0        3.627339    2.168869    0.088557
     22          6           0        5.983222   -0.892082    0.028153
     23          1           0        4.194171   -2.078353    0.150614
     24          6           0        6.515380    0.391327   -0.026757
     25          1           0        6.064722    2.495624   -0.050715
     26          1           0        6.640717   -1.755073    0.023855
     27          1           0        7.589025    0.536621   -0.079280
     28          6           0        0.173017    2.055984   -0.698788
     29          6           0        0.108095    1.622252    0.625204
     30          6           0       -1.026171    1.907432    1.381296
     31          6           0       -2.082780    2.613478    0.816304
     32          6           0       -2.043087    3.033577   -0.511979
     33          6           0       -0.896459    2.741815   -1.256262
     34          1           0        1.049230    1.839320   -1.300446
     35          1           0       -1.100324    1.560071    2.406402
     36          1           0       -2.963071    2.818622    1.417794
     37          1           0       -0.838663    3.057559   -2.293852
     38         16           0        1.452928    0.779772    1.434503
     39          6           0       -3.195197    3.770177   -1.139336
     40          1           0       -4.010398    3.912077   -0.426660
     41          1           0       -2.881712    4.754939   -1.499544
     42          1           0       -3.588110    3.218843   -1.998907
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2626161           0.1130804           0.1019212
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3364.1855465021 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3364.1485047619 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3364.1431143591 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.11D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.63D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999157   -0.040957   -0.002204    0.001724 Ang=  -4.71 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38642763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.21D-15 for   1730.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.91D-15 for   1803   1730.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   1739.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.87D-15 for   3552   1054.
 Error on total polarization charges =  0.06449
 SCF Done:  E(RwB97XD) =  -8316.25178719     A.U. after   17 cycles
            NFock= 17  Conv=0.24D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.38
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000024597    0.000018755   -0.000008093
      2        6           0.000011302   -0.000065178    0.000002798
      3        6           0.000010578    0.000086284   -0.000017869
      4        6          -0.000088134   -0.000058186   -0.000025401
      5        6          -0.000009764    0.000007552    0.000094497
      6        6          -0.000043848   -0.000110375   -0.000091281
      7        1          -0.000013546   -0.000000212    0.000001446
      8        1           0.000002298    0.000019193    0.000000598
      9        1          -0.000013173    0.000004481   -0.000007880
     10        1           0.000018299    0.000016860    0.000063463
     11       53           0.000001175    0.000016804   -0.000009955
     12        6          -0.000025548   -0.000069673    0.000006623
     13        8           0.000011805    0.000048840    0.000079128
     14        8          -0.000081692   -0.000063773   -0.000134756
     15        6           0.000005785    0.000004649   -0.000008962
     16        6           0.000057267    0.000115512   -0.000017543
     17        6           0.000014069   -0.000028485   -0.000008299
     18        6           0.000006131    0.000018655   -0.000005972
     19        6          -0.000018623   -0.000001979    0.000001651
     20        6           0.000000122   -0.000007447    0.000019869
     21        1          -0.000003125   -0.000003464    0.000027862
     22        6           0.000011264   -0.000010881    0.000008566
     23        1          -0.000006934   -0.000001764    0.000001647
     24        6          -0.000008843    0.000019736   -0.000000227
     25        1           0.000001390    0.000007221    0.000003474
     26        1          -0.000002431    0.000009515   -0.000010190
     27        1           0.000000104    0.000003833    0.000004606
     28        6           0.000019337   -0.000090780   -0.000112691
     29        6           0.000025020    0.000071732    0.000123609
     30        6           0.000050459   -0.000001878   -0.000017325
     31        6           0.000002846    0.000031162   -0.000004068
     32        6           0.000075765   -0.000034239    0.000116855
     33        6           0.000006556   -0.000030870   -0.000073033
     34        1          -0.000023752    0.000039945    0.000004479
     35        1           0.000007086    0.000007123    0.000024358
     36        1           0.000015586   -0.000005975   -0.000000644
     37        1           0.000005261    0.000001727   -0.000005810
     38       16          -0.000033451   -0.000045305    0.000007609
     39        6          -0.000010921    0.000019958   -0.000021350
     40        1           0.000016556   -0.000007191    0.000013890
     41        1          -0.000014261   -0.000010431   -0.000019227
     42        1          -0.000002611    0.000078548   -0.000006452
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000134756 RMS     0.000041302

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001557895 RMS     0.000173503
 Search for a local minimum.
 Step number  59 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   20
                                                     21   22   23   25   26
                                                     27   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41   42
                                                     43   44   45   46   47
                                                     48   49   50   51   52
                                                     53   54   55   56   57
                                                     58   59
 DE=  3.94D-05 DEPred=-4.42D-05 R=-8.92D-01
 Trust test=-8.92D-01 RLast= 3.91D-01 DXMaxT set to 1.00D-01
 ITU= -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1
 ITU= -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1
 ITU=  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00000   0.00144   0.00334   0.00815   0.01124
     Eigenvalues ---    0.01262   0.01511   0.01628   0.01701   0.01753
     Eigenvalues ---    0.01760   0.01788   0.01859   0.02074   0.02105
     Eigenvalues ---    0.02201   0.02240   0.02355   0.02408   0.02418
     Eigenvalues ---    0.02475   0.02552   0.02609   0.02660   0.02711
     Eigenvalues ---    0.02772   0.02818   0.02875   0.02912   0.02953
     Eigenvalues ---    0.03027   0.03244   0.04044   0.05126   0.05373
     Eigenvalues ---    0.05583   0.07502   0.10518   0.10696   0.10840
     Eigenvalues ---    0.11159   0.11209   0.11364   0.11598   0.11733
     Eigenvalues ---    0.12087   0.12110   0.12233   0.12301   0.12357
     Eigenvalues ---    0.12473   0.12579   0.12606   0.13561   0.13847
     Eigenvalues ---    0.14568   0.15132   0.16261   0.16769   0.17441
     Eigenvalues ---    0.18754   0.18825   0.19251   0.19301   0.19356
     Eigenvalues ---    0.19495   0.19630   0.19639   0.20400   0.20740
     Eigenvalues ---    0.21890   0.22608   0.23908   0.24568   0.26076
     Eigenvalues ---    0.27403   0.28395   0.29019   0.31241   0.31578
     Eigenvalues ---    0.32792   0.33510   0.34127   0.34690   0.35737
     Eigenvalues ---    0.36025   0.36072   0.36107   0.36117   0.36161
     Eigenvalues ---    0.36226   0.36258   0.36272   0.36321   0.36423
     Eigenvalues ---    0.36498   0.36963   0.38998   0.39654   0.40416
     Eigenvalues ---    0.42281   0.42326   0.42539   0.42952   0.43531
     Eigenvalues ---    0.47294   0.47653   0.47790   0.47874   0.48024
     Eigenvalues ---    0.48368   0.51702   0.51846   0.52312   0.55073
     Eigenvalues ---    0.57823   0.69361   0.80953   0.98357   2.48618
 Eigenvalue     1 is   4.20D-06 Eigenvector:
                          D91       D90       D94       D93       D92
   1                   -0.40894  -0.40701  -0.40653  -0.40460  -0.39808
                          D95       D39       D38       D29       D30
   1                   -0.39567   0.06690   0.05922   0.04150   0.03751
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    59   58   57   56   55   54   53   52   51   50
 RFO step:  Lambda=-2.00594526D-05.
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did     4 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.26990    0.69886    0.03124    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.04694386 RMS(Int)=  0.00213489
 Iteration  2 RMS(Cart)=  0.00224798 RMS(Int)=  0.00000581
 Iteration  3 RMS(Cart)=  0.00000763 RMS(Int)=  0.00000131
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000131
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62792   0.00002   0.00015  -0.00005   0.00009   2.62801
    R2        2.62700   0.00000  -0.00018  -0.00003  -0.00021   2.62678
    R3        2.04941  -0.00000   0.00001  -0.00002  -0.00001   2.04940
    R4        2.62494   0.00003  -0.00006   0.00008   0.00002   2.62496
    R5        2.04979  -0.00001   0.00002  -0.00006  -0.00004   2.04975
    R6        2.63698  -0.00005   0.00011  -0.00008   0.00002   2.63700
    R7        2.04856   0.00001   0.00007   0.00008   0.00015   2.04870
    R8        2.63138   0.00013   0.00002   0.00020   0.00022   2.63160
    R9        2.89712   0.00005  -0.00018  -0.00019  -0.00036   2.89676
   R10        2.62465   0.00001   0.00026   0.00015   0.00041   2.62507
   R11        4.05858   0.00014   0.00156   0.00165   0.00322   4.06180
   R12        2.04633   0.00001  -0.00015  -0.00019  -0.00034   2.04598
   R13        4.03537   0.00023  -0.00642   0.00495  -0.00147   4.03390
   R14        2.37427  -0.00007  -0.00008  -0.00006  -0.00015   2.37412
   R15        2.34778   0.00002   0.00011  -0.00027  -0.00016   2.34762
   R16        2.53459   0.00015  -0.00094   0.00016  -0.00078   2.53381
   R17        2.83371  -0.00001   0.00047  -0.00003   0.00044   2.83415
   R18        3.41420  -0.00002  -0.00066  -0.00012  -0.00079   3.41342
   R19        2.64424   0.00002  -0.00000   0.00003   0.00003   2.64427
   R20        2.64143  -0.00002   0.00013  -0.00002   0.00012   2.64155
   R21        2.62522  -0.00001   0.00010  -0.00000   0.00010   2.62533
   R22        2.05007   0.00001  -0.00002  -0.00003  -0.00005   2.05002
   R23        2.62951   0.00002  -0.00010  -0.00008  -0.00018   2.62933
   R24        2.04938   0.00000   0.00001  -0.00002  -0.00001   2.04937
   R25        2.63212  -0.00001  -0.00011  -0.00015  -0.00026   2.63186
   R26        2.05019   0.00001   0.00000  -0.00001  -0.00001   2.05018
   R27        2.62757   0.00002   0.00009   0.00010   0.00019   2.62775
   R28        2.05022  -0.00000  -0.00000  -0.00004  -0.00004   2.05018
   R29        2.04979   0.00000   0.00000  -0.00001  -0.00001   2.04978
   R30        2.63567   0.00004  -0.00076   0.00098   0.00022   2.63589
   R31        2.62183  -0.00005   0.00091  -0.00091   0.00000   2.62184
   R32        2.04988  -0.00002  -0.00007  -0.00004  -0.00011   2.04977
   R33        2.63179  -0.00007   0.00093  -0.00119  -0.00026   2.63152
   R34        3.36632  -0.00011  -0.00080  -0.00049  -0.00129   3.36503
   R35        2.62811  -0.00000  -0.00088   0.00082  -0.00006   2.62805
   R36        2.05016   0.00001  -0.00014   0.00024   0.00011   2.05026
   R37        2.63371   0.00001   0.00087  -0.00065   0.00022   2.63393
   R38        2.05171  -0.00001   0.00009  -0.00015  -0.00007   2.05164
   R39        2.64145   0.00001  -0.00096   0.00109   0.00012   2.64158
   R40        2.84309   0.00006   0.00018   0.00010   0.00028   2.84337
   R41        2.05244   0.00000   0.00002   0.00003   0.00005   2.05250
   R42        2.06369   0.00000   0.00009  -0.00019  -0.00010   2.06359
   R43        2.06817  -0.00001   0.00053   0.00028   0.00082   2.06899
   R44        2.06768  -0.00001  -0.00064  -0.00024  -0.00088   2.06681
    A1        2.09121   0.00003   0.00003   0.00022   0.00025   2.09146
    A2        2.10457  -0.00002  -0.00013  -0.00005  -0.00018   2.10438
    A3        2.08740  -0.00000   0.00009  -0.00016  -0.00007   2.08734
    A4        2.09385   0.00002   0.00010  -0.00022  -0.00012   2.09373
    A5        2.09582  -0.00000  -0.00000   0.00022   0.00022   2.09604
    A6        2.09345  -0.00001  -0.00010   0.00001  -0.00009   2.09336
    A7        2.11966  -0.00002  -0.00021   0.00005  -0.00016   2.11949
    A8        2.10808   0.00002   0.00008   0.00036   0.00044   2.10852
    A9        2.05544   0.00001   0.00013  -0.00041  -0.00029   2.05515
   A10        2.04580   0.00001   0.00012   0.00020   0.00032   2.04612
   A11        2.08871   0.00004   0.00048  -0.00027   0.00021   2.08892
   A12        2.14803  -0.00006  -0.00063   0.00021  -0.00042   2.14761
   A13        2.13598  -0.00001  -0.00013  -0.00036  -0.00049   2.13549
   A14        2.11239  -0.00013  -0.00048  -0.00043  -0.00091   2.11148
   A15        2.03480   0.00013   0.00061   0.00080   0.00140   2.03620
   A16        2.07912  -0.00003  -0.00004   0.00006   0.00002   2.07914
   A17        2.09778  -0.00004  -0.00059  -0.00056  -0.00114   2.09664
   A18        2.10627   0.00006   0.00063   0.00049   0.00112   2.10739
   A19        2.03142   0.00117   0.00995  -0.00563   0.00432   2.03574
   A20        2.00554  -0.00012  -0.00055   0.00045  -0.00010   2.00544
   A21        2.04406   0.00020  -0.00018   0.00012  -0.00006   2.04400
   A22        2.23329  -0.00008   0.00070  -0.00054   0.00017   2.23345
   A23        2.19286   0.00156   0.00852  -0.00294   0.00558   2.19844
   A24        2.01664  -0.00036  -0.00043   0.00016  -0.00027   2.01637
   A25        2.31103   0.00075   0.00148   0.00101   0.00248   2.31351
   A26        1.95549  -0.00040  -0.00106  -0.00117  -0.00222   1.95327
   A27        2.11470  -0.00004  -0.00010   0.00020   0.00010   2.11480
   A28        2.09941   0.00003   0.00022  -0.00035  -0.00013   2.09928
   A29        2.06881   0.00001  -0.00013   0.00017   0.00004   2.06885
   A30        2.10656   0.00000   0.00007  -0.00010  -0.00004   2.10652
   A31        2.08747  -0.00000   0.00005   0.00020   0.00025   2.08772
   A32        2.08910  -0.00000  -0.00011  -0.00009  -0.00021   2.08890
   A33        2.10777  -0.00002   0.00004  -0.00014  -0.00009   2.10767
   A34        2.08038   0.00000   0.00015  -0.00014   0.00000   2.08038
   A35        2.09501   0.00002  -0.00019   0.00028   0.00010   2.09510
   A36        2.09940  -0.00001   0.00003  -0.00001   0.00002   2.09942
   A37        2.08804   0.00000  -0.00011  -0.00002  -0.00013   2.08791
   A38        2.09574   0.00000   0.00008   0.00003   0.00011   2.09585
   A39        2.09799   0.00000   0.00007   0.00000   0.00007   2.09806
   A40        2.08834   0.00000  -0.00010   0.00005  -0.00005   2.08829
   A41        2.09683  -0.00000   0.00003  -0.00005  -0.00002   2.09680
   A42        2.08570   0.00001  -0.00008   0.00008   0.00000   2.08571
   A43        2.09801  -0.00001   0.00005  -0.00005  -0.00001   2.09801
   A44        2.09945  -0.00000   0.00003  -0.00003   0.00000   2.09945
   A45        2.09355  -0.00002  -0.00013  -0.00001  -0.00014   2.09341
   A46        2.09671   0.00005   0.00041   0.00023   0.00064   2.09735
   A47        2.09269  -0.00003  -0.00027  -0.00020  -0.00046   2.09222
   A48        2.08242   0.00006  -0.00027   0.00070   0.00043   2.08285
   A49        2.14504  -0.00012   0.00372  -0.00311   0.00061   2.14565
   A50        2.05449   0.00006  -0.00360   0.00253  -0.00107   2.05343
   A51        2.09691  -0.00004   0.00021  -0.00070  -0.00049   2.09642
   A52        2.09796   0.00002   0.00004   0.00017   0.00021   2.09817
   A53        2.08804   0.00002  -0.00025   0.00045   0.00020   2.08824
   A54        2.11598   0.00000   0.00020   0.00031   0.00050   2.11649
   A55        2.07928  -0.00001   0.00005  -0.00053  -0.00048   2.07880
   A56        2.08764   0.00001  -0.00022   0.00019  -0.00003   2.08760
   A57        2.05773   0.00003  -0.00050   0.00022  -0.00028   2.05745
   A58        2.12138   0.00003   0.00014   0.00046   0.00059   2.12197
   A59        2.10405  -0.00005   0.00038  -0.00067  -0.00029   2.10376
   A60        2.11947  -0.00003   0.00053  -0.00049   0.00004   2.11951
   A61        2.07893   0.00001  -0.00058   0.00037  -0.00021   2.07871
   A62        2.08479   0.00002   0.00006   0.00012   0.00018   2.08496
   A63        1.83722   0.00010   0.00427  -0.00183   0.00244   1.83966
   A64        1.94242  -0.00004  -0.00015  -0.00101  -0.00115   1.94127
   A65        1.93738   0.00000  -0.00089   0.00112   0.00023   1.93761
   A66        1.93464   0.00008   0.00086  -0.00065   0.00022   1.93486
   A67        1.88777   0.00000  -0.00183  -0.00027  -0.00210   1.88567
   A68        1.88608   0.00001   0.00109  -0.00032   0.00077   1.88686
   A69        1.87307  -0.00006   0.00094   0.00117   0.00210   1.87517
    D1        0.01879   0.00001   0.00167  -0.00020   0.00147   0.02026
    D2       -3.13444  -0.00000   0.00187   0.00064   0.00251  -3.13193
    D3       -3.12628   0.00002   0.00026   0.00034   0.00060  -3.12569
    D4        0.00368   0.00000   0.00046   0.00118   0.00164   0.00532
    D5       -0.00187   0.00004  -0.00171   0.00083  -0.00088  -0.00275
    D6        3.13429  -0.00001  -0.00199   0.00086  -0.00113   3.13316
    D7       -3.14003   0.00003  -0.00031   0.00030  -0.00001  -3.14004
    D8       -0.00386  -0.00001  -0.00059   0.00033  -0.00026  -0.00413
    D9       -0.00474  -0.00002   0.00114   0.00019   0.00133  -0.00342
   D10        3.13128  -0.00004  -0.00051   0.00006  -0.00045   3.13082
   D11       -3.13472  -0.00000   0.00094  -0.00065   0.00029  -3.13444
   D12        0.00130  -0.00003  -0.00071  -0.00078  -0.00149  -0.00020
   D13       -0.02540  -0.00002  -0.00374  -0.00079  -0.00454  -0.02994
   D14        3.07878  -0.00010  -0.00458   0.00339  -0.00119   3.07760
   D15        3.12160   0.00000  -0.00214  -0.00067  -0.00281   3.11879
   D16       -0.05740  -0.00007  -0.00298   0.00352   0.00054  -0.05686
   D17        0.04318   0.00007   0.00372   0.00146   0.00518   0.04836
   D18       -3.09221  -0.00007   0.00453  -0.00060   0.00393  -3.08829
   D19       -3.05962   0.00015   0.00456  -0.00287   0.00169  -3.05794
   D20        0.08817   0.00000   0.00537  -0.00493   0.00044   0.08861
   D21       -2.77774  -0.00003   0.01494  -0.01379   0.00115  -2.77659
   D22        0.33978  -0.00008   0.01378  -0.01244   0.00134   0.34112
   D23        0.32415  -0.00011   0.01407  -0.00935   0.00472   0.32887
   D24       -2.84152  -0.00016   0.01291  -0.00800   0.00491  -2.83661
   D25       -0.03012  -0.00008  -0.00104  -0.00150  -0.00254  -0.03266
   D26        3.11693  -0.00004  -0.00076  -0.00152  -0.00228   3.11465
   D27        3.10554   0.00006  -0.00183   0.00047  -0.00135   3.10418
   D28       -0.03060   0.00010  -0.00154   0.00045  -0.00109  -0.03169
   D29        2.58543   0.00046  -0.02378   0.02211  -0.00168   2.58375
   D30       -0.55031   0.00032  -0.02301   0.02016  -0.00285  -0.55316
   D31       -0.48315  -0.00020   0.02827  -0.01815   0.01012  -0.47303
   D32       -3.08034  -0.00035   0.00426  -0.00508  -0.00082  -3.08116
   D33        0.06906  -0.00034   0.00533  -0.00453   0.00080   0.06986
   D34        2.25061   0.00004   0.00679   0.00467   0.01146   2.26207
   D35       -0.86571   0.00004   0.00716   0.00379   0.01095  -0.85475
   D36       -0.89720   0.00004   0.00595   0.00424   0.01019  -0.88700
   D37        2.26967   0.00004   0.00632   0.00337   0.00969   2.27936
   D38       -0.88194  -0.00045  -0.00071   0.01271   0.01200  -0.86995
   D39        2.26724  -0.00044   0.00033   0.01323   0.01356   2.28081
   D40       -3.09741   0.00001   0.00021  -0.00079  -0.00059  -3.09800
   D41        0.03265   0.00002   0.00053  -0.00009   0.00044   0.03308
   D42        0.01934   0.00000  -0.00015   0.00006  -0.00009   0.01924
   D43       -3.13379   0.00001   0.00017   0.00076   0.00093  -3.13286
   D44        3.10349  -0.00002  -0.00066   0.00040  -0.00026   3.10323
   D45       -0.04620  -0.00000  -0.00067   0.00111   0.00043  -0.04576
   D46       -0.01348  -0.00001  -0.00030  -0.00046  -0.00075  -0.01423
   D47        3.12001   0.00000  -0.00031   0.00025  -0.00006   3.11995
   D48       -0.01373   0.00001   0.00044   0.00035   0.00079  -0.01294
   D49        3.12737   0.00000   0.00016   0.00035   0.00051   3.12788
   D50        3.13940  -0.00000   0.00012  -0.00035  -0.00023   3.13917
   D51       -0.00268  -0.00001  -0.00016  -0.00036  -0.00052  -0.00319
   D52        0.00197   0.00001   0.00046   0.00044   0.00090   0.00288
   D53        3.13569   0.00001   0.00040   0.00070   0.00110   3.13679
   D54       -3.13145  -0.00000   0.00047  -0.00027   0.00020  -3.13125
   D55        0.00226   0.00000   0.00042  -0.00002   0.00040   0.00266
   D56        0.00186  -0.00001  -0.00028  -0.00037  -0.00065   0.00122
   D57       -3.13335  -0.00001  -0.00028  -0.00018  -0.00046  -3.13381
   D58       -3.13924  -0.00000   0.00000  -0.00036  -0.00036  -3.13960
   D59        0.00874  -0.00000  -0.00000  -0.00018  -0.00018   0.00856
   D60        0.00397   0.00000  -0.00017  -0.00002  -0.00019   0.00378
   D61        3.13918  -0.00000  -0.00017  -0.00021  -0.00038   3.13880
   D62       -3.12970  -0.00000  -0.00011  -0.00028  -0.00039  -3.13009
   D63        0.00551  -0.00001  -0.00011  -0.00047  -0.00058   0.00493
   D64       -0.02104   0.00004   0.00099   0.00317   0.00416  -0.01688
   D65       -3.10809   0.00013   0.00426   0.00050   0.00476  -3.10333
   D66       -3.13927  -0.00002   0.00035   0.00175   0.00210  -3.13716
   D67        0.05686   0.00007   0.00362  -0.00091   0.00270   0.05956
   D68        0.01908   0.00002   0.00076  -0.00037   0.00039   0.01947
   D69       -3.12243  -0.00004   0.00073  -0.00018   0.00056  -3.12187
   D70        3.13736   0.00007   0.00141   0.00105   0.00245   3.13982
   D71       -0.00414   0.00002   0.00138   0.00124   0.00262  -0.00152
   D72        0.00404  -0.00005  -0.00082  -0.00381  -0.00462  -0.00059
   D73        3.12042   0.00002  -0.00132  -0.00706  -0.00837   3.11205
   D74        3.09391  -0.00014  -0.00368  -0.00145  -0.00514   3.08877
   D75       -0.07289  -0.00007  -0.00418  -0.00470  -0.00888  -0.08178
   D76       -0.58149   0.00019   0.03554  -0.02132   0.01422  -0.56727
   D77        2.61382   0.00028   0.03866  -0.02390   0.01477   2.62859
   D78        0.01557   0.00001  -0.00110   0.00165   0.00055   0.01612
   D79        3.13155   0.00005   0.00007  -0.00009  -0.00002   3.13153
   D80       -3.10095  -0.00006  -0.00061   0.00488   0.00427  -3.09668
   D81        0.01502  -0.00002   0.00056   0.00315   0.00371   0.01872
   D82       -0.01755   0.00004   0.00277   0.00114   0.00391  -0.01364
   D83        3.11676   0.00005   0.00686   0.00217   0.00903   3.12579
   D84       -3.13340   0.00000   0.00159   0.00290   0.00449  -3.12892
   D85        0.00091   0.00002   0.00569   0.00392   0.00961   0.01052
   D86        0.00022  -0.00005  -0.00260  -0.00179  -0.00439  -0.00418
   D87       -3.14146  -0.00000  -0.00258  -0.00199  -0.00456   3.13716
   D88       -3.13417  -0.00007  -0.00665  -0.00281  -0.00946   3.13955
   D89        0.00734  -0.00002  -0.00663  -0.00301  -0.00963  -0.00230
   D90        0.00204   0.00000  -0.11140  -0.05407  -0.16548  -0.16344
   D91        2.10566  -0.00002  -0.11443  -0.05433  -0.16876   1.93690
   D92       -2.09760  -0.00004  -0.11327  -0.05257  -0.16583  -2.26343
   D93        3.13616   0.00002  -0.10720  -0.05302  -0.16022   2.97594
   D94       -1.04340  -0.00000  -0.11023  -0.05328  -0.16350  -1.20691
   D95        1.03652  -0.00002  -0.10907  -0.05151  -0.16058   0.87595
         Item               Value     Threshold  Converged?
 Maximum Force            0.001558     0.000450     NO 
 RMS     Force            0.000174     0.000300     YES
 Maximum Displacement     0.316065     0.001800     NO 
 RMS     Displacement     0.046907     0.001200     NO 
 Predicted change in Energy=-1.559072D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.392519   -2.904545    2.193823
      2          6           0       -2.746028   -2.604371    2.302940
      3          6           0       -3.396968   -1.948484    1.265827
      4          6           0       -2.721220   -1.573791    0.103836
      5          6           0       -1.358089   -1.851800    0.041594
      6          6           0       -0.689642   -2.525217    1.056165
      7          1           0       -0.877877   -3.429362    2.991219
      8          1           0       -3.296562   -2.890417    3.192671
      9          1           0       -4.453927   -1.716599    1.332165
     10          1           0        0.366006   -2.749544    0.969576
     11         53           0       -0.180312   -1.240255   -1.649211
     12          6           0       -3.496172   -0.927653   -1.050171
     13          8           0       -2.933198   -0.999232   -2.171020
     14          8           0       -4.600209   -0.426191   -0.780059
     15          6           0        1.859782   -0.743110   -1.265045
     16          6           0        2.353535   -0.283974   -0.106063
     17          6           0        3.811559    0.067175   -0.118543
     18          6           0        4.262907    1.303178    0.357461
     19          6           0        4.748447   -0.831031   -0.637622
     20          6           0        5.609523    1.638782    0.293864
     21          1           0        3.551985    2.010283    0.771508
     22          6           0        6.097942   -0.497252   -0.695844
     23          1           0        4.413115   -1.800003   -0.990807
     24          6           0        6.533455    0.739420   -0.232603
     25          1           0        5.938689    2.606942    0.656271
     26          1           0        6.810218   -1.209897   -1.098125
     27          1           0        7.585546    0.999954   -0.274992
     28          6           0        0.022891    1.855591    0.155822
     29          6           0        0.128085    0.935462    1.198851
     30          6           0       -0.938371    0.778571    2.080459
     31          6           0       -2.094376    1.534595    1.918799
     32          6           0       -2.222759    2.444980    0.871211
     33          6           0       -1.144063    2.588316   -0.006223
     34          1           0        0.843772    1.985734   -0.541154
     35          1           0       -0.882665    0.047544    2.880220
     36          1           0       -2.919452    1.392257    2.609957
     37          1           0       -1.218099    3.287577   -0.834015
     38         16           0        1.606782   -0.005013    1.514821
     39          6           0       -3.477916    3.251930    0.677903
     40          1           0       -4.276220    2.905447    1.337552
     41          1           0       -3.299888    4.311480    0.888573
     42          1           0       -3.833350    3.178081   -0.353798
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390683   0.000000
     3  C    2.406875   1.389069   0.000000
     4  C    2.811477   2.428738   1.395441   0.000000
     5  C    2.396153   2.757974   2.380152   1.392584   0.000000
     6  C    1.390033   2.406125   2.776004   2.437100   1.389125
     7  H    1.084495   2.155071   3.393493   3.895901   3.379289
     8  H    2.150180   1.084680   2.147102   3.406674   3.842615
     9  H    3.394980   2.155797   1.084128   2.128722   3.356793
    10  H    2.148305   3.388760   3.858683   3.415094   2.153973
    11  I    4.359842   4.905427   4.398399   3.104937   2.149411
    12  C    4.342460   3.823277   2.532940   1.532898   2.572430
    13  O    5.005573   4.756871   3.595564   2.355848   2.846664
    14  O    5.027473   4.205631   2.819719   2.372520   3.635769
    15  C    5.216611   6.116233   5.957488   4.852777   3.645709
    16  C    5.117596   6.098614   6.141740   5.240308   4.031878
    17  C    6.423440   7.483495   7.611979   6.739394   5.516645
    18  C    7.284298   8.257058   8.370909   7.557732   6.453624
    19  C    7.073047   8.243713   8.439171   7.543035   6.228410
    20  C    8.560389   9.584152   9.743207   8.930735   7.797142
    21  H    7.115239   7.956462   8.012748   7.255651   6.289458
    22  C    8.381661   9.573321   9.803446   8.920541   7.613870
    23  H    6.713216   7.921434   8.130920   7.221368   5.863049
    24  C    9.054672  10.184240  10.396318   9.545321   8.310601
    25  H    9.299847  10.261268  10.405669   9.632120   8.573283
    26  H    8.999646  10.238830  10.503353   9.613815   8.272378
    27  H   10.096822  11.241812  11.475323  10.630010   9.392622
    28  C    5.368028   5.671710   5.234361   4.392437   3.957891
    29  C    4.248277   4.691477   4.554957   3.951449   3.364043
    30  C    3.712740   3.842059   3.761004   3.552351   3.354398
    31  C    4.502689   4.207524   3.775574   3.653640   3.941280
    32  C    5.572792   5.274429   4.564758   4.121631   4.460744
    33  C    5.922284   5.904449   5.222667   4.452266   4.445528
    34  H    6.032903   6.484181   6.060292   5.078917   4.462562
    35  H    3.073421   3.292116   3.593342   3.703690   3.448381
    36  H    4.578995   4.012153   3.632528   3.888107   4.422471
    37  H    6.894968   6.847634   6.047573   5.174150   5.215312
    38  S    4.226598   5.130765   5.373695   4.814930   3.790974
    39  C    6.674509   6.121492   5.234168   4.918305   5.562968
    40  H    6.542549   5.799272   4.933445   4.899353   5.729433
    41  H    7.577120   7.080692   6.272073   5.965491   6.517206
    42  H    7.031811   6.455794   5.394004   4.901688   5.619871
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144142   0.000000
     8  H    3.390289   2.486178   0.000000
     9  H    3.860036   4.298157   2.485725   0.000000
    10  H    1.082687   2.469096   4.286770   4.942691   0.000000
    11  I    3.038027   5.178067   5.989814   5.232522   3.071557
    12  C    3.855577   5.426495   4.679102   2.686122   4.723884
    13  O    4.216266   6.064535   5.698929   3.885812   4.879721
    14  O    4.803141   6.090758   4.853297   2.479524   5.755213
    15  C    3.881170   5.729442   7.146331   6.896093   3.354203
    16  C    3.954096   5.470708   7.042641   7.103693   3.344594
    17  C    5.325528   6.624742   8.380744   8.579316   4.581457
    18  C    6.298614   7.467347   9.097814   9.276437   5.655535
    19  C    5.942389   7.181596   9.145183   9.452405   5.046738
    20  C    7.589431   8.663034  10.403609  10.658784   6.870842
    21  H    6.216364   7.358024   8.762504   8.848650   5.731112
    22  C    7.297498   8.417467  10.445310  10.813952   6.379776
    23  H    5.545643   6.819527   8.839096   9.166656   4.596067
    24  C    8.030685   9.093933  11.024403  11.366754   7.187179
    25  H    8.392481   9.399708  11.042832  11.276360   7.735948
    26  H    7.913212   8.986409  11.107748  11.534470   6.940732
    27  H    9.092719  10.095370  12.065652  12.446346   8.229790
    28  C    4.528774   6.064782   6.539557   5.846898   4.689050
    29  C    3.558839   4.824544   5.508255   5.295850   3.699789
    30  C    3.467860   4.305791   4.501061   4.375494   3.922123
    31  C    4.381722   5.222147   4.759069   4.059788   5.030741
    32  C    5.204566   6.388351   5.916814   4.744399   5.804693
    33  C    5.242459   6.728146   6.699454   5.592743   5.632516
    34  H    5.025084   6.690665   7.406799   6.729205   4.993338
    35  H    3.159672   3.478680   3.815250   4.273474   3.610185
    36  H    4.767906   5.249895   4.338556   3.694909   5.535304
    37  H    6.135195   7.737275   7.661711   6.340716   6.496857
    38  S    3.440255   4.481009   5.931570   6.300403   3.060926
    39  C    6.425962   7.533346   6.639682   5.105579   7.132917
    40  H    6.514203   7.376528   6.163866   4.625464   7.325612
    41  H    7.319966   8.379015   7.561495   6.153562   7.956343
    42  H    6.663220   7.973848   7.049273   5.213969   7.383945
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.384006   0.000000
    13  O    2.812251   1.256331   0.000000
    14  O    4.577512   1.242305   2.245457   0.000000
    15  C    2.134647   5.363438   4.884572   6.485918   0.000000
    16  C    3.117075   5.960263   5.720593   6.987779   1.340835
    17  C    4.470722   7.433744   7.130332   8.452151   2.404260
    18  C    5.498907   8.195203   7.967323   9.101620   3.548920
    19  C    5.048113   8.255500   7.835003   9.358501   2.957326
    20  C    6.751784   9.555454   9.274311  10.471679   4.707884
    21  H    5.509620   7.850255   7.731316   8.648817   3.819983
    22  C    6.393546   9.610298   9.164585  10.698718   4.283274
    23  H    4.674012   7.957471   7.483479   9.119857   2.777002
    24  C    7.141468  10.200048   9.818243  11.207892   5.010694
    25  H    7.586721  10.218704   9.985411  11.060348   5.617098
    26  H    7.012283  10.310365   9.804572  11.441730   4.975195
    27  H    8.198510  11.274797  10.873621  12.279316   6.066536
    28  C    3.589386   4.645930   4.722570   5.239795   3.485151
    29  C    3.597264   4.654518   4.946769   5.303484   3.447777
    30  C    4.308219   4.387982   5.021453   4.800320   4.619261
    31  C    4.908577   4.103959   4.883699   4.172255   5.564187
    32  C    4.909692   4.085088   4.649999   4.077080   5.603093
    33  C    4.276234   4.357096   4.556079   4.650916   4.658982
    34  H    3.561396   5.251861   5.082518   5.959143   3.000481
    35  H    4.761037   4.819689   5.551166   5.238530   5.032830
    36  H    5.707321   4.371627   5.345760   4.198084   6.512796
    37  H    4.716228   4.796301   4.806857   5.023310   5.089752
    38  S    3.838050   5.785377   5.931721   6.631033   2.887292
    39  C    6.038988   4.522774   5.146403   4.112635   6.944524
    40  H    6.548593   4.582833   5.418516   3.960942   7.598422
    41  H    6.855207   5.589792   6.139971   5.188516   7.537184
    42  H    5.877454   4.177999   4.643545   3.709521   6.972651
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499765   0.000000
    18  C    2.525788   1.399285   0.000000
    19  C    2.513449   1.397847   2.404326   0.000000
    20  C    3.802419   2.423366   1.389262   2.776525   0.000000
    21  H    2.733135   2.152960   1.084823   3.389724   2.144672
    22  C    3.796566   2.424748   2.778193   1.391379   2.404312
    23  H    2.706102   2.146874   3.386757   1.084479   3.860960
    24  C    4.305239   2.806001   2.412756   2.411765   1.392721
    25  H    4.668177   3.402269   2.144139   3.861410   1.084907
    26  H    4.658706   3.403299   3.863039   2.146276   3.390320
    27  H    5.389893   3.890698   3.395861   3.396048   2.153222
    28  C    3.174621   4.198537   4.280602   5.493484   5.592541
    29  C    2.853498   4.007172   4.235552   5.276445   5.599984
    30  C    4.092252   5.282379   5.504292   6.505281   6.841550
    31  C    5.214516   6.417488   6.550296   7.678261   7.874093
    32  C    5.417077   6.560988   6.605416   7.848983   7.894804
    33  C    4.526942   5.561201   5.569485   6.841949   6.826609
    34  H    2.760482   3.559105   3.600538   4.815595   4.850774
    35  H    4.415969   5.570342   5.866672   6.697502   7.167272
    36  H    6.163676   7.382889   7.527811   8.618958   8.841293
    37  H    5.103181   6.015010   5.949696   7.252666   7.113864
    38  S    1.806301   2.744837   3.178969   3.896841   4.496080
    39  C    6.864623   7.994588   7.988784   9.277620   9.237494
    40  H    7.497339   8.694146   8.743257   9.965300  10.021060
    41  H    7.353141   8.342726   8.156459   9.672144   9.320654
    42  H    7.093993   8.256979   8.340895   9.476326   9.589408
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862998   0.000000
    23  H    4.285508   2.150071   0.000000
    24  C    3.393007   1.390547   3.394021   0.000000
    25  H    2.462851   3.389631   4.945847   2.152088   0.000000
    26  H    4.947844   1.084909   2.471000   2.150711   4.290189
    27  H    4.287837   2.152141   4.291441   1.084698   2.482297
    28  C    3.585736   6.570194   5.826851   6.616960   5.984283
    29  C    3.613994   6.425086   5.535238   6.566298   6.070532
    30  C    4.836710   7.671068   6.687311   7.821763   7.257079
    31  C    5.781345   8.836223   7.869739   8.927503   8.202075
    32  C    5.791940   8.963619   8.094555   8.988806   8.165884
    33  C    4.794982   7.902085   7.149054   7.900250   7.113692
    34  H    3.009668   5.813386   5.222471   5.832752   5.270475
    35  H    5.288207   7.862183   6.814952   8.072621   7.617568
    36  H    6.755837   9.788358   8.770551   9.892613   9.151994
    37  H    5.192580   8.238233   7.590694   8.181772   7.341923
    38  S    2.897886   5.029896   4.168413   5.280131   5.130773
    39  C    7.139325  10.374999   9.517090  10.361916   9.438693
    40  H    7.899527  11.105688  10.152196  11.135805  10.241954
    41  H    7.228926  10.674900  10.018618  10.521943   9.397378
    42  H    7.561298  10.595076   9.653563  10.650465   9.840690
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482363   0.000000
    28  C    7.552311   7.623088   0.000000
    29  C    7.384413   7.601980   1.394852   0.000000
    30  C    8.608021   8.846147   2.405873   1.392543   0.000000
    31  C    9.794174   9.939792   2.773797   2.411767   1.390703
    32  C    9.941382   9.980217   2.429425   2.812910   2.426696
    33  C    8.881962   8.877004   1.387417   2.408835   2.769788
    34  H    6.791225   6.818660   1.084693   2.154738   3.392069
    35  H    8.751504   9.086972   3.392847   2.153373   1.084952
    36  H   10.732545  10.901000   3.859383   3.389301   2.140481
    37  H    9.206025   9.113172   2.137853   3.387801   3.855842
    38  S    5.946004   6.321314   2.795968   1.780695   2.722454
    39  C   11.353760  11.330472   3.804995   4.317483   3.812343
    40  H   12.073843  12.121580   4.580507   4.826799   4.027003
    41  H   11.689602  11.437340   4.196329   4.821283   4.413480
    42  H   11.536633  11.625043   4.108441   4.809680   4.479303
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393816   0.000000
    33  C    2.391470   1.397863   0.000000
    34  H    3.858447   3.407242   2.144934   0.000000
    35  H    2.145669   3.402891   3.854271   4.294528   0.000000
    36  H    1.085683   2.148683   3.380378   4.944043   2.455564
    37  H    3.379169   2.151071   1.086134   2.455988   4.940230
    38  S    4.028916   4.591523   4.075055   2.961806   2.839793
    39  C    2.530463   1.504645   2.520969   4.665442   4.674785
    40  H    2.641501   2.155506   3.422969   5.530799   4.697196
    41  H    3.197767   2.155071   2.901299   4.962170   5.290631
    42  H    3.299965   2.152228   2.775049   4.830348   5.381977
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283430   0.000000
    38  S    4.861942   4.933369   0.000000
    39  C    2.739178   2.719180   6.096086   0.000000
    40  H    2.397828   3.770123   6.565967   1.092006   0.000000
    41  H    3.410243   2.889555   6.565037   1.094862   1.769671
    42  H    3.578857   2.661228   6.574105   1.093706   1.769499
                   41         42
    41  H    0.000000
    42  H    1.764274   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.833087   -1.232949    3.031312
      2          6           0       -3.154068   -0.826697    2.876501
      3          6           0       -3.685475   -0.665006    1.603325
      4          6           0       -2.919912   -0.897959    0.460127
      5          6           0       -1.589477   -1.264045    0.647778
      6          6           0       -1.041296   -1.452642    1.910155
      7          1           0       -1.412463   -1.376498    4.020553
      8          1           0       -3.773086   -0.645368    3.748549
      9          1           0       -4.716356   -0.358487    1.466714
     10          1           0       -0.009979   -1.761437    2.025235
     11         53           0       -0.275648   -1.556816   -1.027963
     12          6           0       -3.569809   -0.789236   -0.923921
     13          8           0       -2.962402   -1.393839   -1.842549
     14          8           0       -4.630857   -0.147874   -1.002369
     15          6           0        1.782267   -1.076653   -0.726057
     16          6           0        2.261538   -0.179723    0.147816
     17          6           0        3.745955    0.030807    0.109362
     18          6           0        4.293236    1.315921    0.025913
     19          6           0        4.613910   -1.064787    0.126840
     20          6           0        5.667894    1.497029   -0.061057
     21          1           0        3.636154    2.179079    0.019321
     22          6           0        5.990986   -0.883081    0.045728
     23          1           0        4.202279   -2.064512    0.211714
     24          6           0        6.523220    0.397946   -0.050797
     25          1           0        6.072865    2.500582   -0.137886
     26          1           0        6.648289   -1.745980    0.065391
     27          1           0        7.596697    0.541237   -0.111496
     28          6           0        0.143459    1.998812   -0.771937
     29          6           0        0.106070    1.640554    0.575603
     30          6           0       -1.012580    1.967533    1.337759
     31          6           0       -2.078992    2.645199    0.756735
     32          6           0       -2.065389    2.994266   -0.592594
     33          6           0       -0.936116    2.656273   -1.343941
     34          1           0        1.006343    1.747229   -1.379142
     35          1           0       -1.068568    1.671766    2.380116
     36          1           0       -2.946963    2.883582    1.363784
     37          1           0       -0.900109    2.912362   -2.398839
     38         16           0        1.467439    0.846456    1.404434
     39          6           0       -3.223772    3.709667   -1.233148
     40          1           0       -4.083741    3.750234   -0.561372
     41          1           0       -2.952560    4.736513   -1.499146
     42          1           0       -3.533771    3.204014   -2.152065
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2637872           0.1129036           0.1016527
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3364.0278145775 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.9907398848 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.9853316350 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.14D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.77D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999825    0.018697    0.000472   -0.000967 Ang=   2.15 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38042163.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.31D-14 for    447.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.78D-15 for   2464    126.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.24D-14 for    447.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.15D-14 for   2868   2547.
 Error on total polarization charges =  0.06438
 SCF Done:  E(RwB97XD) =  -8316.25180240     A.U. after   15 cycles
            NFock= 15  Conv=0.50D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.39
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000053226    0.000023369    0.000031663
      2        6          -0.000015184    0.000009634   -0.000012367
      3        6          -0.000017502   -0.000020451   -0.000049404
      4        6           0.000121464    0.000262327    0.000084253
      5        6           0.000052359   -0.000126667   -0.000019494
      6        6          -0.000211843   -0.000178114   -0.000319917
      7        1          -0.000011425   -0.000002772    0.000008570
      8        1           0.000007639   -0.000014535    0.000000756
      9        1           0.000032245   -0.000024598    0.000028579
     10        1           0.000147079    0.000110352   -0.000054827
     11       53           0.000087963   -0.000302371    0.000316507
     12        6           0.000006643   -0.000112734    0.000075710
     13        8           0.000025912   -0.000014976   -0.000070103
     14        8          -0.000256827    0.000015169   -0.000128053
     15        6          -0.000253092   -0.000131708   -0.000325102
     16        6           0.000313277    0.000214580    0.000163867
     17        6          -0.000099496    0.000020975    0.000024101
     18        6           0.000071530    0.000024412    0.000006602
     19        6          -0.000001087    0.000013188   -0.000034462
     20        6          -0.000034524    0.000012801    0.000001602
     21        1          -0.000001014   -0.000013774   -0.000014828
     22        6           0.000021945    0.000006050    0.000007758
     23        1          -0.000005941    0.000002486    0.000020863
     24        6           0.000026102   -0.000011209   -0.000016622
     25        1           0.000012418    0.000012243    0.000001402
     26        1           0.000013293   -0.000003404    0.000002847
     27        1           0.000007429   -0.000001480   -0.000001149
     28        6           0.000243480    0.000017250    0.000338880
     29        6           0.000335065    0.000360402   -0.000282354
     30        6          -0.000299275    0.000115588    0.000017974
     31        6          -0.000021532   -0.000037029    0.000124275
     32        6           0.000382146    0.000060328   -0.000363840
     33        6          -0.000289859   -0.000005044    0.000086975
     34        1          -0.000018398    0.000041178    0.000056852
     35        1           0.000087150    0.000252924    0.000103080
     36        1          -0.000057868   -0.000027662   -0.000008407
     37        1          -0.000008761   -0.000051731    0.000009065
     38       16          -0.000216339   -0.000367627    0.000078046
     39        6          -0.000123251   -0.000477804   -0.000076822
     40        1          -0.000048581    0.000116243    0.000177176
     41        1           0.000046782   -0.000042389   -0.000021129
     42        1           0.000003104    0.000276580    0.000031479
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000477804 RMS     0.000145706

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002452159 RMS     0.000284215
 Search for a local minimum.
 Step number  60 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   21
                                                     27   40   44   45   46
                                                     48   49   50   51   52
                                                     53   54   55   56   57
                                                     58   59   60
 DE= -1.52D-05 DEPred=-1.56D-05 R= 9.75D-01
 TightC=F SS=  1.41D+00  RLast= 4.05D-01 DXNew= 1.6818D-01 1.2144D+00
 Trust test= 9.75D-01 RLast= 4.05D-01 DXMaxT set to 1.68D-01
 ITU=  1 -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1
 ITU=  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0
 ITU= -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00000   0.00159   0.00302   0.00623   0.01032
     Eigenvalues ---    0.01255   0.01562   0.01574   0.01720   0.01742
     Eigenvalues ---    0.01760   0.01780   0.01863   0.02010   0.02073
     Eigenvalues ---    0.02155   0.02213   0.02276   0.02286   0.02391
     Eigenvalues ---    0.02418   0.02516   0.02544   0.02614   0.02685
     Eigenvalues ---    0.02744   0.02854   0.02900   0.02912   0.02945
     Eigenvalues ---    0.02966   0.03266   0.03703   0.04683   0.05577
     Eigenvalues ---    0.05782   0.07249   0.10491   0.10694   0.10781
     Eigenvalues ---    0.11152   0.11203   0.11350   0.11591   0.11650
     Eigenvalues ---    0.12012   0.12109   0.12233   0.12265   0.12329
     Eigenvalues ---    0.12471   0.12518   0.12616   0.13585   0.13835
     Eigenvalues ---    0.14393   0.14795   0.15122   0.17122   0.18248
     Eigenvalues ---    0.18678   0.18736   0.19130   0.19281   0.19351
     Eigenvalues ---    0.19459   0.19525   0.19583   0.20434   0.20844
     Eigenvalues ---    0.22105   0.22173   0.23162   0.24255   0.26007
     Eigenvalues ---    0.27203   0.28778   0.29088   0.30990   0.31619
     Eigenvalues ---    0.32725   0.33603   0.34079   0.34665   0.35663
     Eigenvalues ---    0.36002   0.36056   0.36085   0.36114   0.36161
     Eigenvalues ---    0.36193   0.36254   0.36267   0.36319   0.36401
     Eigenvalues ---    0.36481   0.36820   0.38157   0.39569   0.40092
     Eigenvalues ---    0.42164   0.42313   0.42534   0.43130   0.43468
     Eigenvalues ---    0.47164   0.47518   0.47784   0.47864   0.48017
     Eigenvalues ---    0.48582   0.51600   0.51703   0.52006   0.54564
     Eigenvalues ---    0.57753   0.65471   0.80186   1.00744   2.24252
 Eigenvalue     1 is   4.14D-06 Eigenvector:
                          D92       D91       D90       D95       D94
   1                   -0.43312  -0.42352  -0.40214  -0.39530  -0.38571
                          D93       D39       D76       D77       D38
   1                   -0.36433   0.06251   0.05853   0.05002   0.04728
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    60   59   58   57   56   55   54   53   52   51
 RFO step:  Lambda=-2.39539132D-05.
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.36947    0.00000    0.63053    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.03229308 RMS(Int)=  0.00018824
 Iteration  2 RMS(Cart)=  0.00044952 RMS(Int)=  0.00000033
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000033
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62801  -0.00001   0.00007   0.00000   0.00007   2.62808
    R2        2.62678   0.00004  -0.00003   0.00000  -0.00003   2.62676
    R3        2.04940   0.00000   0.00001   0.00000   0.00001   2.04941
    R4        2.62496  -0.00000  -0.00007   0.00000  -0.00007   2.62489
    R5        2.04975  -0.00000   0.00004   0.00000   0.00004   2.04979
    R6        2.63700  -0.00000   0.00008   0.00000   0.00008   2.63708
    R7        2.04870  -0.00004  -0.00003   0.00000  -0.00003   2.04867
    R8        2.63160   0.00012  -0.00013   0.00000  -0.00013   2.63148
    R9        2.89676   0.00016   0.00008   0.00000   0.00008   2.89683
   R10        2.62507  -0.00029  -0.00003   0.00000  -0.00003   2.62503
   R11        4.06180  -0.00022  -0.00072   0.00000  -0.00072   4.06108
   R12        2.04598   0.00013   0.00009   0.00000   0.00009   2.04607
   R13        4.03390   0.00019  -0.00470   0.00000  -0.00470   4.02920
   R14        2.37412   0.00007   0.00002   0.00000   0.00002   2.37415
   R15        2.34762   0.00021   0.00020   0.00000   0.00020   2.34782
   R16        2.53381   0.00068  -0.00032   0.00000  -0.00032   2.53349
   R17        2.83415   0.00002   0.00013   0.00000   0.00013   2.83428
   R18        3.41342   0.00031  -0.00008   0.00000  -0.00008   3.41334
   R19        2.64427   0.00004  -0.00002   0.00000  -0.00002   2.64425
   R20        2.64155   0.00002   0.00004   0.00000   0.00004   2.64159
   R21        2.62533   0.00001   0.00003   0.00000   0.00003   2.62535
   R22        2.05002  -0.00001   0.00001   0.00000   0.00001   2.05003
   R23        2.62933   0.00004   0.00003   0.00000   0.00003   2.62935
   R24        2.04937  -0.00001   0.00001   0.00000   0.00001   2.04938
   R25        2.63186   0.00002   0.00007   0.00000   0.00007   2.63193
   R26        2.05018   0.00002   0.00001   0.00000   0.00001   2.05018
   R27        2.62775  -0.00001  -0.00004   0.00000  -0.00004   2.62771
   R28        2.05018   0.00001   0.00002   0.00000   0.00002   2.05020
   R29        2.04978   0.00001   0.00001   0.00000   0.00001   2.04979
   R30        2.63589  -0.00020  -0.00080   0.00000  -0.00080   2.63509
   R31        2.62184   0.00018   0.00079   0.00000   0.00079   2.62263
   R32        2.04977  -0.00005   0.00001   0.00000   0.00001   2.04978
   R33        2.63152   0.00021   0.00098   0.00000   0.00098   2.63250
   R34        3.36503   0.00008   0.00011   0.00000   0.00011   3.36514
   R35        2.62805  -0.00018  -0.00073   0.00000  -0.00073   2.62732
   R36        2.05026  -0.00009  -0.00019   0.00000  -0.00019   2.05007
   R37        2.63393  -0.00006   0.00062   0.00000   0.00062   2.63455
   R38        2.05164   0.00004   0.00012   0.00000   0.00012   2.05176
   R39        2.64158  -0.00020  -0.00092   0.00000  -0.00092   2.64066
   R40        2.84337   0.00002  -0.00003   0.00000  -0.00003   2.84334
   R41        2.05250  -0.00004  -0.00001   0.00000  -0.00001   2.05248
   R42        2.06359   0.00011   0.00014   0.00000   0.00014   2.06373
   R43        2.06899  -0.00004  -0.00004   0.00000  -0.00004   2.06895
   R44        2.06681  -0.00005   0.00000   0.00000   0.00000   2.06681
    A1        2.09146  -0.00001  -0.00013   0.00000  -0.00013   2.09133
    A2        2.10438  -0.00001   0.00000   0.00000   0.00000   2.10438
    A3        2.08734   0.00002   0.00013   0.00000   0.00013   2.08746
    A4        2.09373   0.00001   0.00016   0.00000   0.00016   2.09390
    A5        2.09604  -0.00002  -0.00014   0.00000  -0.00014   2.09590
    A6        2.09336   0.00001  -0.00003   0.00000  -0.00003   2.09334
    A7        2.11949  -0.00001  -0.00008   0.00000  -0.00008   2.11941
    A8        2.10852  -0.00003  -0.00021   0.00000  -0.00021   2.10831
    A9        2.05515   0.00004   0.00029   0.00000   0.00029   2.05545
   A10        2.04612  -0.00008  -0.00010   0.00000  -0.00010   2.04602
   A11        2.08892  -0.00001   0.00028   0.00000   0.00028   2.08920
   A12        2.14761   0.00009  -0.00028   0.00000  -0.00027   2.14734
   A13        2.13549   0.00010   0.00020   0.00000   0.00020   2.13569
   A14        2.11148   0.00009   0.00015   0.00000   0.00015   2.11164
   A15        2.03620  -0.00020  -0.00036   0.00000  -0.00036   2.03584
   A16        2.07914  -0.00002  -0.00005   0.00000  -0.00005   2.07909
   A17        2.09664   0.00011   0.00023   0.00000   0.00023   2.09687
   A18        2.10739  -0.00010  -0.00018   0.00000  -0.00018   2.10721
   A19        2.03574   0.00156   0.00599   0.00000   0.00599   2.04173
   A20        2.00544  -0.00012  -0.00042   0.00000  -0.00042   2.00502
   A21        2.04400   0.00024  -0.00012   0.00000  -0.00012   2.04388
   A22        2.23345  -0.00012   0.00051   0.00000   0.00051   2.23397
   A23        2.19844   0.00245   0.00391   0.00000   0.00391   2.20235
   A24        2.01637  -0.00074  -0.00019   0.00000  -0.00019   2.01618
   A25        2.31351   0.00127  -0.00028   0.00000  -0.00028   2.31323
   A26        1.95327  -0.00053   0.00048   0.00000   0.00048   1.95375
   A27        2.11480   0.00007  -0.00014   0.00000  -0.00014   2.11465
   A28        2.09928  -0.00002   0.00027   0.00000   0.00027   2.09955
   A29        2.06885  -0.00005  -0.00014   0.00000  -0.00014   2.06871
   A30        2.10652   0.00003   0.00008   0.00000   0.00008   2.10660
   A31        2.08772  -0.00003  -0.00012   0.00000  -0.00012   2.08760
   A32        2.08890  -0.00000   0.00003   0.00000   0.00003   2.08893
   A33        2.10767   0.00003   0.00010   0.00000   0.00010   2.10777
   A34        2.08038  -0.00002   0.00013   0.00000   0.00013   2.08051
   A35        2.09510  -0.00000  -0.00023   0.00000  -0.00023   2.09487
   A36        2.09942   0.00000   0.00002   0.00000   0.00002   2.09944
   A37        2.08791   0.00001  -0.00001   0.00000  -0.00001   2.08790
   A38        2.09585  -0.00001  -0.00000   0.00000  -0.00000   2.09585
   A39        2.09806   0.00000   0.00001   0.00000   0.00001   2.09807
   A40        2.08829   0.00001  -0.00006   0.00000  -0.00006   2.08824
   A41        2.09680  -0.00001   0.00004   0.00000   0.00004   2.09685
   A42        2.08571  -0.00001  -0.00007   0.00000  -0.00007   2.08564
   A43        2.09801   0.00001   0.00005   0.00000   0.00005   2.09805
   A44        2.09945   0.00000   0.00002   0.00000   0.00002   2.09948
   A45        2.09341  -0.00001  -0.00002   0.00000  -0.00002   2.09339
   A46        2.09735   0.00002  -0.00006   0.00000  -0.00006   2.09729
   A47        2.09222  -0.00001   0.00007   0.00000   0.00007   2.09229
   A48        2.08285  -0.00011  -0.00051   0.00000  -0.00051   2.08234
   A49        2.14565   0.00015   0.00287   0.00000   0.00287   2.14852
   A50        2.05343  -0.00005  -0.00247   0.00000  -0.00247   2.05096
   A51        2.09642   0.00011   0.00049   0.00000   0.00049   2.09691
   A52        2.09817  -0.00004  -0.00009   0.00000  -0.00009   2.09809
   A53        2.08824  -0.00007  -0.00036   0.00000  -0.00036   2.08788
   A54        2.11649  -0.00007  -0.00015   0.00000  -0.00015   2.11634
   A55        2.07880   0.00005   0.00035   0.00000   0.00035   2.07915
   A56        2.08760   0.00002  -0.00017   0.00000  -0.00017   2.08743
   A57        2.05745   0.00006  -0.00025   0.00000  -0.00025   2.05720
   A58        2.12197  -0.00033  -0.00026   0.00000  -0.00026   2.12171
   A59        2.10376   0.00026   0.00052   0.00000   0.00052   2.10428
   A60        2.11951   0.00001   0.00043   0.00000   0.00043   2.11994
   A61        2.07871  -0.00001  -0.00037   0.00000  -0.00038   2.07834
   A62        2.08496  -0.00001  -0.00006   0.00000  -0.00006   2.08490
   A63        1.83966   0.00080   0.00224   0.00000   0.00224   1.84190
   A64        1.94127   0.00007   0.00061   0.00000   0.00061   1.94188
   A65        1.93761  -0.00021  -0.00096   0.00000  -0.00096   1.93666
   A66        1.93486   0.00030   0.00065   0.00000   0.00065   1.93551
   A67        1.88567  -0.00006  -0.00028   0.00000  -0.00028   1.88539
   A68        1.88686   0.00003   0.00049   0.00000   0.00049   1.88735
   A69        1.87517  -0.00014  -0.00054   0.00000  -0.00054   1.87463
    D1        0.02026   0.00000   0.00050   0.00000   0.00050   0.02076
    D2       -3.13193  -0.00003   0.00003   0.00000   0.00003  -3.13190
    D3       -3.12569   0.00002  -0.00018   0.00000  -0.00018  -3.12586
    D4        0.00532  -0.00001  -0.00065   0.00000  -0.00065   0.00466
    D5       -0.00275   0.00005  -0.00094   0.00000  -0.00094  -0.00369
    D6        3.13316  -0.00002  -0.00103   0.00000  -0.00103   3.13213
    D7       -3.14004   0.00003  -0.00026   0.00000  -0.00026  -3.14030
    D8       -0.00413  -0.00004  -0.00036   0.00000  -0.00036  -0.00449
    D9       -0.00342  -0.00003   0.00017   0.00000   0.00017  -0.00325
   D10        3.13082  -0.00006  -0.00013   0.00000  -0.00013   3.13069
   D11       -3.13444   0.00000   0.00064   0.00000   0.00064  -3.13380
   D12       -0.00020  -0.00002   0.00034   0.00000   0.00034   0.00014
   D13       -0.02994   0.00001  -0.00037   0.00000  -0.00037  -0.03031
   D14        3.07760  -0.00014  -0.00325   0.00000  -0.00325   3.07435
   D15        3.11879   0.00003  -0.00008   0.00000  -0.00008   3.11872
   D16       -0.05686  -0.00011  -0.00295   0.00000  -0.00295  -0.05981
   D17        0.04836   0.00005  -0.00008   0.00000  -0.00008   0.04827
   D18       -3.08829  -0.00010   0.00139   0.00000   0.00139  -3.08690
   D19       -3.05794   0.00020   0.00289   0.00000   0.00289  -3.05505
   D20        0.08861   0.00006   0.00436   0.00000   0.00436   0.09296
   D21       -2.77659   0.00009   0.01248   0.00000   0.01248  -2.76411
   D22        0.34112  -0.00005   0.01134   0.00000   0.01134   0.35246
   D23        0.32887  -0.00007   0.00943   0.00000   0.00943   0.33830
   D24       -2.83661  -0.00021   0.00830   0.00000   0.00830  -2.82831
   D25       -0.03266  -0.00007   0.00073   0.00000   0.00073  -0.03193
   D26        3.11465  -0.00001   0.00083   0.00000   0.00083   3.11548
   D27        3.10418   0.00007  -0.00067   0.00000  -0.00067   3.10351
   D28       -0.03169   0.00013  -0.00058   0.00000  -0.00058  -0.03227
   D29        2.58375   0.00023  -0.01978   0.00000  -0.01978   2.56397
   D30       -0.55316   0.00009  -0.01839   0.00000  -0.01839  -0.57156
   D31       -0.47303  -0.00064   0.01847   0.00000   0.01847  -0.45456
   D32       -3.08116  -0.00066   0.00423   0.00000   0.00423  -3.07693
   D33        0.06986  -0.00064   0.00415   0.00000   0.00415   0.07401
   D34        2.26207  -0.00002  -0.00136   0.00000  -0.00136   2.26071
   D35       -0.85475   0.00001  -0.00074   0.00000  -0.00074  -0.85549
   D36       -0.88700  -0.00003  -0.00131   0.00000  -0.00131  -0.88831
   D37        2.27936   0.00000  -0.00069   0.00000  -0.00069   2.27867
   D38       -0.86995  -0.00096  -0.00824   0.00000  -0.00824  -0.87819
   D39        2.28081  -0.00094  -0.00831   0.00000  -0.00831   2.27250
   D40       -3.09800   0.00003   0.00052   0.00000   0.00052  -3.09748
   D41        0.03308   0.00002   0.00016   0.00000   0.00016   0.03324
   D42        0.01924   0.00000  -0.00008   0.00000  -0.00008   0.01917
   D43       -3.13286  -0.00001  -0.00044   0.00000  -0.00044  -3.13330
   D44        3.10323  -0.00003  -0.00038   0.00000  -0.00038   3.10286
   D45       -0.04576  -0.00003  -0.00085   0.00000  -0.00085  -0.04661
   D46       -0.01423   0.00000   0.00023   0.00000   0.00023  -0.01401
   D47        3.11995   0.00000  -0.00025   0.00000  -0.00025   3.11971
   D48       -0.01294  -0.00000  -0.00012   0.00000  -0.00012  -0.01306
   D49        3.12788  -0.00001  -0.00018   0.00000  -0.00018   3.12770
   D50        3.13917   0.00001   0.00024   0.00000   0.00024   3.13941
   D51       -0.00319   0.00001   0.00019   0.00000   0.00019  -0.00301
   D52        0.00288  -0.00001  -0.00017   0.00000  -0.00017   0.00270
   D53        3.13679  -0.00000  -0.00035   0.00000  -0.00035   3.13643
   D54       -3.13125  -0.00001   0.00030   0.00000   0.00030  -3.13095
   D55        0.00266   0.00000   0.00012   0.00000   0.00012   0.00278
   D56        0.00122  -0.00000   0.00017   0.00000   0.00017   0.00139
   D57       -3.13381  -0.00000   0.00006   0.00000   0.00006  -3.13375
   D58       -3.13960   0.00000   0.00023   0.00000   0.00023  -3.13937
   D59        0.00856   0.00000   0.00011   0.00000   0.00011   0.00867
   D60        0.00378   0.00001  -0.00003   0.00000  -0.00003   0.00375
   D61        3.13880   0.00001   0.00009   0.00000   0.00009   3.13889
   D62       -3.13009  -0.00000   0.00015   0.00000   0.00015  -3.12994
   D63        0.00493   0.00000   0.00027   0.00000   0.00027   0.00520
   D64       -0.01688  -0.00013  -0.00184   0.00000  -0.00184  -0.01871
   D65       -3.10333  -0.00001   0.00064   0.00000   0.00064  -3.10270
   D66       -3.13716  -0.00009  -0.00103   0.00000  -0.00103  -3.13819
   D67        0.05956   0.00003   0.00145   0.00000   0.00144   0.06101
   D68        0.01947   0.00008   0.00044   0.00000   0.00044   0.01991
   D69       -3.12187   0.00004   0.00033   0.00000   0.00033  -3.12155
   D70        3.13982   0.00004  -0.00036   0.00000  -0.00036   3.13945
   D71       -0.00152   0.00000  -0.00048   0.00000  -0.00048  -0.00200
   D72       -0.00059   0.00011   0.00227   0.00000   0.00227   0.00168
   D73        3.11205   0.00019   0.00422   0.00000   0.00422   3.11628
   D74        3.08877  -0.00000   0.00010   0.00000   0.00010   3.08887
   D75       -0.08178   0.00008   0.00206   0.00000   0.00205  -0.07972
   D76       -0.56727   0.00008   0.02212   0.00000   0.02212  -0.54515
   D77        2.62859   0.00020   0.02449   0.00000   0.02449   2.65308
   D78        0.01612  -0.00003  -0.00131   0.00000  -0.00131   0.01481
   D79        3.13153  -0.00000   0.00004   0.00000   0.00004   3.13157
   D80       -3.09668  -0.00012  -0.00326   0.00000  -0.00326  -3.09994
   D81        0.01872  -0.00009  -0.00191   0.00000  -0.00191   0.01682
   D82       -0.01364  -0.00002  -0.00009   0.00000  -0.00009  -0.01374
   D83        3.12579   0.00006   0.00027   0.00000   0.00027   3.12606
   D84       -3.12892  -0.00005  -0.00146   0.00000  -0.00146  -3.13038
   D85        0.01052   0.00004  -0.00109   0.00000  -0.00109   0.00942
   D86       -0.00418  -0.00000   0.00053   0.00000   0.00053  -0.00364
   D87        3.13716   0.00004   0.00065   0.00000   0.00065   3.13781
   D88        3.13955  -0.00009   0.00017   0.00000   0.00017   3.13972
   D89       -0.00230  -0.00005   0.00029   0.00000   0.00029  -0.00201
   D90       -0.16344   0.00010   0.00742   0.00000   0.00742  -0.15602
   D91        1.93690  -0.00006   0.00683   0.00000   0.00683   1.94373
   D92       -2.26343  -0.00018   0.00595   0.00000   0.00595  -2.25748
   D93        2.97594   0.00019   0.00779   0.00000   0.00779   2.98373
   D94       -1.20691   0.00003   0.00721   0.00000   0.00721  -1.19970
   D95        0.87595  -0.00009   0.00633   0.00000   0.00633   0.88227
         Item               Value     Threshold  Converged?
 Maximum Force            0.002452     0.000450     NO 
 RMS     Force            0.000284     0.000300     YES
 Maximum Displacement     0.099024     0.001800     NO 
 RMS     Displacement     0.032476     0.001200     NO 
 Predicted change in Energy=-1.077143D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.425836   -2.887303    2.196480
      2          6           0       -2.775978   -2.567753    2.291893
      3          6           0       -3.409957   -1.913349    1.243447
      4          6           0       -2.720207   -1.559400    0.083129
      5          6           0       -1.360557   -1.856210    0.034575
      6          6           0       -0.708981   -2.528132    1.061020
      7          1           0       -0.924607   -3.411040    3.003086
      8          1           0       -3.337301   -2.838016    3.179841
      9          1           0       -4.464176   -1.666806    1.299427
     10          1           0        0.344438   -2.766576    0.985082
     11         53           0       -0.160814   -1.275562   -1.651190
     12          6           0       -3.477769   -0.918068   -1.085073
     13          8           0       -2.912144   -1.021319   -2.202126
     14          8           0       -4.572836   -0.390445   -0.828110
     15          6           0        1.872296   -0.764878   -1.261605
     16          6           0        2.363514   -0.298341   -0.104701
     17          6           0        3.818485    0.065420   -0.120404
     18          6           0        4.259447    1.307281    0.350028
     19          6           0        4.762733   -0.826199   -0.637559
     20          6           0        5.602875    1.654835    0.282971
     21          1           0        3.542705    2.009635    0.762139
     22          6           0        6.109100   -0.480539   -0.699101
     23          1           0        4.435880   -1.799687   -0.986269
     24          6           0        6.534168    0.761773   -0.241343
     25          1           0        5.923771    2.627419    0.640930
     26          1           0        6.827148   -1.188435   -1.099529
     27          1           0        7.583801    1.031623   -0.286393
     28          6           0        0.014535    1.820862    0.149354
     29          6           0        0.135331    0.917236    1.204485
     30          6           0       -0.917035    0.777453    2.106484
     31          6           0       -2.074593    1.531712    1.951128
     32          6           0       -2.218982    2.425118    0.890651
     33          6           0       -1.154486    2.552619   -0.005591
     34          1           0        0.824113    1.938532   -0.562900
     35          1           0       -0.848205    0.061898    2.918978
     36          1           0       -2.888289    1.402731    2.658311
     37          1           0       -1.240733    3.238663   -0.843192
     38         16           0        1.616072   -0.021558    1.516193
     39          6           0       -3.476394    3.230263    0.704712
     40          1           0       -4.262174    2.900930    1.387888
     41          1           0       -3.291400    4.293588    0.888532
     42          1           0       -3.852603    3.135582   -0.317881
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390719   0.000000
     3  C    2.406989   1.389033   0.000000
     4  C    2.811578   2.428687   1.395482   0.000000
     5  C    2.396090   2.757752   2.380059   1.392517   0.000000
     6  C    1.390020   2.406054   2.776060   2.437158   1.389107
     7  H    1.084502   2.155111   3.393578   3.896011   3.379291
     8  H    2.150146   1.084701   2.147070   3.406653   3.842416
     9  H    3.394971   2.155622   1.084110   2.128930   3.356811
    10  H    2.148472   3.388847   3.858787   3.415091   2.153889
    11  I    4.359191   4.904767   4.398025   3.104661   2.149031
    12  C    4.342453   3.823332   2.533217   1.532939   2.572218
    13  O    5.003872   4.754598   3.593815   2.355581   2.847331
    14  O    5.028524   4.207587   2.821856   2.372561   3.634753
    15  C    5.228834   6.122431   5.957891   4.850842   3.649990
    16  C    5.133939   6.108050   6.144812   5.241161   4.039190
    17  C    6.448986   7.499314   7.617479   6.740620   5.526224
    18  C    7.302490   8.263410   8.366027   7.550144   6.456906
    19  C    7.111842   8.273262   8.456532   7.553236   6.245587
    20  C    8.584597   9.595374   9.740923   8.924402   7.802469
    21  H    7.122060   7.951000   7.997560   7.240383   6.286182
    22  C    8.423311   9.604537   9.820330   8.929306   7.630631
    23  H    6.758144   7.959093   8.157310   7.239540   5.885915
    24  C    9.089576  10.206951  10.404158   9.546549   8.322058
    25  H    9.319261  10.266506  10.397119   9.620757   8.575082
    26  H    9.047738  10.277368  10.526792   9.627476   8.292806
    27  H   10.133913  11.266237  11.483727  10.631206   9.404474
    28  C    5.332186   5.624712   5.183485   4.348491   3.927456
    29  C    4.230344   4.669404   4.536827   3.942749   3.361306
    30  C    3.701002   3.831508   3.768276   3.578586   3.380193
    31  C    4.473117   4.172970   3.761975   3.668953   3.957403
    32  C    5.527756   5.215600   4.512779   4.096303   4.449666
    33  C    5.874989   5.841736   5.156754   4.400916   4.413826
    34  H    5.997094   6.435613   6.002268   5.021463   4.419257
    35  H    3.090866   3.320334   3.643018   3.764976   3.501632
    36  H    4.555925   3.988937   3.642851   3.928617   4.454061
    37  H    6.841150   6.774969   5.966810   5.105716   5.171322
    38  S    4.234204   5.135652   5.377195   4.818916   3.797560
    39  C    6.622293   6.052001   5.172175   4.888666   5.549600
    40  H    6.496327   5.738684   4.891259   4.896386   5.734215
    41  H    7.533674   7.022328   6.218206   5.935689   6.502109
    42  H    6.963214   6.363810   5.303337   4.846234   5.590394
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144212   0.000000
     8  H    3.390206   2.486099   0.000000
     9  H    3.860079   4.298064   2.485465   0.000000
    10  H    1.082735   2.469444   4.286872   4.942781   0.000000
    11  I    3.037350   5.177445   5.989172   5.232412   3.070559
    12  C    3.855412   5.426471   4.679254   2.686903   4.723536
    13  O    4.215748   6.062615   5.696201   3.884112   4.879503
    14  O    4.802904   6.091932   4.856008   2.483408   5.754412
    15  C    3.894437   5.745645   7.152918   6.893710   3.374722
    16  C    3.971284   5.491719   7.052478   7.103634   3.369938
    17  C    5.349787   6.658745   8.398025   8.580151   4.616417
    18  C    6.316738   7.495045   9.105048   9.265428   5.685675
    19  C    5.976738   7.230597   9.177717   9.465431   5.091105
    20  C    7.611971   8.698859  10.416540  10.649507   6.906012
    21  H    6.225552   7.373090   8.756682   8.826950   5.752461
    22  C    7.333273   8.471545  10.480381  10.825688   6.426023
    23  H    5.584945   6.873590   8.880142   9.189834   4.643381
    24  C    8.061193   9.141774  11.050288  11.368181   7.229531
    25  H    8.411278   9.430963  11.049186  11.259815   7.768049
    26  H    7.953364   9.047715  11.151240  11.553261   6.990112
    27  H    9.124561  10.146475  12.093773  12.447895   8.273533
    28  C    4.502039   6.033123   6.490285   5.791835   4.674598
    29  C    3.550212   4.805457   5.482985   5.276529   3.696260
    30  C    3.473208   4.283390   4.481227   4.382688   3.925430
    31  C    4.374874   5.182652   4.711549   4.045410   5.025957
    32  C    5.181101   6.340231   5.847359   4.685278   5.790832
    33  C    5.210582   6.683578   6.631034   5.519119   5.614450
    34  H    4.993854   6.662748   7.358049   6.665788   4.976383
    35  H    3.190556   3.474797   3.830555   4.322802   3.628033
    36  H    4.769948   5.210308   4.296224   3.708374   5.534740
    37  H    6.096286   7.688456   7.583299   6.248602   6.474431
    38  S    3.449053   4.489376   5.935997   6.302638   3.071524
    39  C    6.398799   7.476700   6.555122   5.030972   7.116140
    40  H    6.496670   7.320463   6.082925   4.573056   7.314626
    41  H    7.296197   8.332727   7.490793   6.088558   7.941950
    42  H    6.622792   7.903179   6.941431   5.104178   7.358556
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.383855   0.000000
    13  O    2.817443   1.256344   0.000000
    14  O    4.574585   1.242413   2.245845   0.000000
    15  C    2.132161   5.355168   4.882746   6.470537   0.000000
    16  C    3.117503   5.955314   5.723151   6.974579   1.340664
    17  C    4.469492   7.425170   7.128529   8.433441   2.404035
    18  C    5.496787   8.177787   7.960376   9.070806   3.548197
    19  C    5.046850   8.253155   7.835156   9.347675   2.957671
    20  C    6.748950   9.536743   9.265153  10.438523   4.707223
    21  H    5.507516   7.827560   7.722605   8.611114   3.818865
    22  C    6.391429   9.604606   9.161570  10.683095   4.283430
    23  H    4.674016   7.963218   7.488499   9.119646   2.778237
    24  C    7.138711  10.186885   9.811060  11.182014   5.010454
    25  H    7.583486  10.195024   9.973448  11.020179   5.616207
    26  H    7.010246  10.308473   9.802931  11.431102   4.975563
    27  H    8.195416  11.260440  10.865057  12.251513   6.066280
    28  C    3.586161   4.606705   4.708811   5.185488   3.482547
    29  C    3.612609   4.654558   4.964887   5.292288   3.453716
    30  C    4.348202   4.429242   5.077417   4.831222   4.637152
    31  C    4.951771   4.145943   4.946613   4.202388   5.583360
    32  C    4.938830   4.082269   4.682272   4.052426   5.616657
    33  C    4.283731   4.313768   4.548314   4.585115   4.663129
    34  H    3.533392   5.190281   5.040575   5.884006   2.982500
    35  H    4.811210   4.889516   5.626625   5.302656   5.055884
    36  H    5.760570   4.443705   5.431430   4.267119   6.536623
    37  H    4.711403   4.726653   4.773653   4.926821   5.088650
    38  S    3.842156   5.789432   5.943917   6.628304   2.886925
    39  C    6.070074   4.517962   5.181122   4.081820   6.959600
    40  H    6.595470   4.616879   5.485874   3.979988   7.621659
    41  H    6.875041   5.575949   6.159889   5.150641   7.541547
    42  H    5.904676   4.142603   4.659900   3.634822   6.991328
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499836   0.000000
    18  C    2.525740   1.399276   0.000000
    19  C    2.513727   1.397869   2.404238   0.000000
    20  C    3.802453   2.423427   1.389276   2.776462   0.000000
    21  H    2.732884   2.152884   1.084830   3.389627   2.144711
    22  C    3.796831   2.424847   2.778163   1.391393   2.404278
    23  H    2.706641   2.146980   3.386749   1.084487   3.860903
    24  C    4.305447   2.806149   2.412810   2.411768   1.392757
    25  H    4.668134   3.402308   2.144147   3.861350   1.084910
    26  H    4.658968   3.403365   3.863017   2.146263   3.390330
    27  H    5.390104   3.890849   3.395931   3.396063   2.153286
    28  C    3.173840   4.198140   4.280574   5.492863   5.592402
    29  C    2.855940   4.005813   4.229724   5.276887   5.593503
    30  C    4.099838   5.281209   5.491979   6.508551   6.826729
    31  C    5.222290   6.416356   6.537121   7.681801   7.857571
    32  C    5.422843   6.560595   6.596354   7.851804   7.883150
    33  C    4.529251   5.561454   5.566687   6.843191   6.822845
    34  H    2.753779   3.559580   3.610185   4.812695   4.861332
    35  H    4.425782   5.569187   5.851375   6.702260   7.148595
    36  H    6.173274   7.381766   7.511819   8.623748   8.820752
    37  H    5.103563   6.015611   5.950294   7.253067   7.114191
    38  S    1.806260   2.745293   3.180124   3.897122   4.497302
    39  C    6.871005   7.994516   7.979154   9.281151   9.224584
    40  H    7.507522   8.695522   8.731260   9.972104  10.004638
    41  H    7.351896   8.333415   8.137771   9.664896   9.297196
    42  H    7.104743   8.265015   8.342310   9.487987   9.589561
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862975   0.000000
    23  H    4.285513   2.149950   0.000000
    24  C    3.393079   1.390526   3.393936   0.000000
    25  H    2.462890   3.389607   4.945793   2.152122   0.000000
    26  H    4.947831   1.084921   2.470753   2.150728   4.290226
    27  H    4.287935   2.152139   4.291334   1.084702   2.482377
    28  C    3.585962   6.569630   5.826345   6.616640   5.984251
    29  C    3.605441   6.423654   5.538573   6.561989   6.062042
    30  C    4.818176   7.669448   6.697796   7.812360   7.236495
    31  C    5.761609   8.834348   7.881166   8.916866   8.178693
    32  C    5.778078   8.962539   8.103024   8.981413   8.149094
    33  C    4.790391   7.901942   7.152376   7.897981   7.108116
    34  H    3.025149   5.813910   5.215207   5.838912   5.284911
    35  H    5.265522   7.860587   6.829202   8.060824   7.591512
    36  H    6.732124   9.786314   8.785323   9.879348   9.122615
    37  H    5.193157   8.238523   7.591401   8.182071   7.342095
    38  S    2.899355   5.030456   4.168377   5.281118   5.132196
    39  C    7.124674  10.374123   9.527008  10.353734   9.419692
    40  H    7.880489  11.106448  10.168016  11.126158  10.216958
    41  H    7.206761  10.662189  10.017671  10.502006   9.367860
    42  H    7.558094  10.604583   9.669672  10.654850   9.836414
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482412   0.000000
    28  C    7.551641   7.622766   0.000000
    29  C    7.383952   7.597072   1.394429   0.000000
    30  C    8.609043   8.834856   2.405595   1.393061   0.000000
    31  C    9.795239   9.926790   2.773888   2.412223   1.390317
    32  C    9.942387   9.971050   2.429660   2.813360   2.426544
    33  C    8.882492   8.874116   1.387835   2.408815   2.769198
    34  H    6.789870   6.825857   1.084697   2.154325   3.391949
    35  H    8.753444   9.072679   3.392506   2.153702   1.084852
    36  H   10.734302  10.884562   3.859545   3.389926   2.140404
    37  H    9.206281   9.113367   2.137991   3.387559   3.855246
    38  S    5.946336   6.322365   2.797799   1.780755   2.720937
    39  C   11.355314  11.320080   3.805446   4.317919   3.812028
    40  H   12.078212  12.108867   4.581567   4.827704   4.026846
    41  H   11.678612  11.414503   4.194039   4.821003   4.414093
    42  H   11.548384  11.628369   4.111150   4.810642   4.478379
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394143   0.000000
    33  C    2.391150   1.397376   0.000000
    34  H    3.858541   3.407346   2.145355   0.000000
    35  H    2.145021   3.402639   3.853648   4.294401   0.000000
    36  H    1.085747   2.148923   3.380043   4.944210   2.455143
    37  H    3.378939   2.150591   1.086126   2.456113   4.939619
    38  S    4.027757   4.591859   4.076543   2.965093   2.836800
    39  C    2.530548   1.504631   2.520910   4.665808   4.674279
    40  H    2.641497   2.155985   3.423570   5.531916   4.696757
    41  H    3.199639   2.154360   2.897729   4.958870   5.291419
    42  H    3.298806   2.152678   2.777986   4.833697   5.380632
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283178   0.000000
    38  S    4.860278   4.935288   0.000000
    39  C    2.739031   2.719238   6.096396   0.000000
    40  H    2.397109   3.771060   6.565910   1.092081   0.000000
    41  H    3.413454   2.883916   6.564886   1.094839   1.769535
    42  H    3.576366   2.666166   6.575543   1.093707   1.769876
                   41         42
    41  H    0.000000
    42  H    1.763905   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.872060   -1.123965    3.051313
      2          6           0       -3.187091   -0.712002    2.864018
      3          6           0       -3.700413   -0.592313    1.578877
      4          6           0       -2.922251   -0.873910    0.455249
      5          6           0       -1.597852   -1.244336    0.674010
      6          6           0       -1.067679   -1.390943    1.949565
      7          1           0       -1.465744   -1.234727    4.050704
      8          1           0       -3.815808   -0.493845    3.720581
      9          1           0       -4.726589   -0.282010    1.417726
     10          1           0       -0.040505   -1.703517    2.089306
     11         53           0       -0.264311   -1.607678   -0.971586
     12          6           0       -3.553735   -0.814468   -0.940314
     13          8           0       -2.946258   -1.469490   -1.823669
     14          8           0       -4.602729   -0.159502   -1.059564
     15          6           0        1.787418   -1.104182   -0.683462
     16          6           0        2.264211   -0.178386    0.160902
     17          6           0        3.746975    0.041168    0.108809
     18          6           0        4.284544    1.326902   -0.017212
     19          6           0        4.623045   -1.047116    0.155453
     20          6           0        5.657401    1.515036   -0.117000
     21          1           0        3.621106    2.184689   -0.047344
     22          6           0        5.998363   -0.858227    0.061665
     23          1           0        4.219351   -2.046709    0.273587
     24          6           0        6.520809    0.422922   -0.077152
     25          1           0        6.054626    2.518588   -0.227114
     26          1           0        6.661970   -1.715443    0.104781
     27          1           0        7.592903    0.571893   -0.147866
     28          6           0        0.126389    1.953794   -0.817254
     29          6           0        0.104721    1.650944    0.543718
     30          6           0       -0.999835    2.021697    1.307338
     31          6           0       -2.068049    2.684832    0.713915
     32          6           0       -2.070574    2.977676   -0.649122
     33          6           0       -0.955462    2.598079   -1.400848
     34          1           0        0.978029    1.668805   -1.425579
     35          1           0       -1.042508    1.772696    2.362365
     36          1           0       -2.924648    2.957745    1.322687
     37          1           0       -0.931766    2.810383   -2.465759
     38         16           0        1.468132    0.878984    1.390049
     39          6           0       -3.231482    3.677430   -1.302232
     40          1           0       -4.078937    3.761140   -0.618526
     41          1           0       -2.951705    4.687036   -1.620185
     42          1           0       -3.563908    3.134614   -2.191635
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2633460           0.1131039           0.1014379
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3363.1220805019 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3363.0850043025 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3363.0795905375 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.16D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.88D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999897    0.014317    0.001099   -0.000495 Ang=   1.65 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37978092.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.28D-14 for   1179.
 Iteration    1 A*A^-1 deviation from orthogonality  is 9.14D-15 for   2546   2333.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.28D-14 for   1179.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.18D-15 for   2865   2546.
 Error on total polarization charges =  0.06435
 SCF Done:  E(RwB97XD) =  -8316.25183226     A.U. after   15 cycles
            NFock= 15  Conv=0.53D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000006175    0.000128863    0.000068828
      2        6          -0.000038377   -0.000074127    0.000015126
      3        6          -0.000025706   -0.000063447   -0.000077448
      4        6           0.000085071    0.000327750    0.000112141
      5        6           0.000239879   -0.000063681    0.000051427
      6        6          -0.000338144   -0.000192428   -0.000135207
      7        1          -0.000025000   -0.000018853    0.000004948
      8        1           0.000013586    0.000002937   -0.000004084
      9        1           0.000000135   -0.000030316    0.000028215
     10        1           0.000153594    0.000149047   -0.000042284
     11       53          -0.000029430   -0.000274419    0.000064190
     12        6          -0.000046962   -0.000160412    0.000049053
     13        8          -0.000062466    0.000044798   -0.000049560
     14        8          -0.000249185   -0.000129131   -0.000109388
     15        6          -0.000067751   -0.000018599   -0.000160529
     16        6           0.000312915    0.000374651    0.000138573
     17        6          -0.000011515   -0.000080462   -0.000006262
     18        6           0.000039832    0.000047855   -0.000027664
     19        6          -0.000022322   -0.000035178    0.000019513
     20        6          -0.000033381   -0.000016413   -0.000006286
     21        1          -0.000003556   -0.000008514    0.000014457
     22        6           0.000012565   -0.000020424    0.000041290
     23        1          -0.000043934    0.000016966   -0.000012560
     24        6           0.000008928    0.000033300   -0.000030644
     25        1           0.000015270    0.000004917    0.000013220
     26        1           0.000009951    0.000009045   -0.000007699
     27        1           0.000004018    0.000002103   -0.000000916
     28        6           0.000209578   -0.000114749    0.000039413
     29        6           0.000267394    0.000427265    0.000104801
     30        6          -0.000147130   -0.000132229   -0.000100464
     31        6          -0.000093487    0.000162936   -0.000034132
     32        6           0.000288366   -0.000034978   -0.000142512
     33        6          -0.000139547   -0.000053415   -0.000038323
     34        1          -0.000038354    0.000121160    0.000081419
     35        1           0.000084975    0.000158863    0.000136722
     36        1          -0.000009875   -0.000051786   -0.000023502
     37        1          -0.000005571   -0.000038952    0.000000695
     38       16          -0.000279213   -0.000450374   -0.000094400
     39        6          -0.000071309   -0.000263490   -0.000049204
     40        1           0.000013212    0.000070870    0.000118310
     41        1           0.000003890    0.000005095    0.000001055
     42        1           0.000012883    0.000237956    0.000049675
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000450374 RMS     0.000127030

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002067205 RMS     0.000273928
 Search for a local minimum.
 Step number  61 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   21
                                                     27   40   44   45   46
                                                     48   49   50   51   52
                                                     53   54   55   56   57
                                                     58   59   60   61
 DE= -2.99D-05 DEPred=-1.08D-06 R= 2.77D+01
 TightC=F SS=  1.41D+00  RLast= 5.73D-02 DXNew= 2.8284D-01 1.7188D-01
 Trust test= 2.77D+01 RLast= 5.73D-02 DXMaxT set to 1.72D-01
 ITU=  1  1 -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1
 ITU= -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1
 ITU=  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1
 ITU=  0
     Eigenvalues ---    0.00001   0.00110   0.00537   0.00720   0.00982
     Eigenvalues ---    0.01253   0.01453   0.01652   0.01699   0.01755
     Eigenvalues ---    0.01759   0.01782   0.01860   0.01993   0.02076
     Eigenvalues ---    0.02090   0.02186   0.02262   0.02323   0.02413
     Eigenvalues ---    0.02435   0.02536   0.02548   0.02585   0.02710
     Eigenvalues ---    0.02760   0.02841   0.02868   0.02907   0.02950
     Eigenvalues ---    0.02972   0.03089   0.03471   0.04365   0.05403
     Eigenvalues ---    0.05695   0.07610   0.10498   0.10690   0.10953
     Eigenvalues ---    0.11128   0.11200   0.11333   0.11583   0.11685
     Eigenvalues ---    0.12004   0.12073   0.12220   0.12233   0.12326
     Eigenvalues ---    0.12447   0.12473   0.12610   0.13615   0.14132
     Eigenvalues ---    0.14585   0.14953   0.16061   0.17100   0.18119
     Eigenvalues ---    0.18680   0.18757   0.19171   0.19279   0.19334
     Eigenvalues ---    0.19466   0.19535   0.19560   0.20556   0.20620
     Eigenvalues ---    0.21720   0.22010   0.23990   0.24567   0.26041
     Eigenvalues ---    0.27105   0.28588   0.29372   0.30400   0.31990
     Eigenvalues ---    0.32811   0.33734   0.34154   0.34722   0.35777
     Eigenvalues ---    0.36020   0.36057   0.36101   0.36121   0.36163
     Eigenvalues ---    0.36195   0.36260   0.36265   0.36309   0.36441
     Eigenvalues ---    0.36504   0.36799   0.38755   0.39530   0.40629
     Eigenvalues ---    0.42196   0.42357   0.42526   0.42994   0.43697
     Eigenvalues ---    0.47160   0.47503   0.47784   0.47812   0.48014
     Eigenvalues ---    0.48447   0.51469   0.51667   0.51887   0.52975
     Eigenvalues ---    0.56047   0.63227   0.80822   0.90871   2.65948
 Eigenvalue     1 is   7.37D-06 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42862  -0.42820  -0.40582  -0.38860  -0.38818
                          D93       D76       D77       D83       D89
   1                   -0.36580   0.05883   0.05848   0.05341  -0.04751
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    61   60   59   58   57   56   55   54   53   52
 RFO step:  Lambda=-4.12202702D-05.
 DIIS inversion failure, remove point  10.
 RFO-DIIS uses    9 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:   -1.20431    0.51938    0.82345    1.35696   -1.38637
                  RFO-DIIS coefs:    0.17038   -0.34390    1.29220   -0.22779    0.00000
 Iteration  1 RMS(Cart)=  0.07465815 RMS(Int)=  0.00202728
 Iteration  2 RMS(Cart)=  0.00271841 RMS(Int)=  0.00000870
 Iteration  3 RMS(Cart)=  0.00000704 RMS(Int)=  0.00000726
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000726
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62808  -0.00008  -0.00021   0.00013  -0.00009   2.62799
    R2        2.62676   0.00001   0.00017   0.00014   0.00031   2.62707
    R3        2.04941  -0.00000   0.00001  -0.00001   0.00000   2.04941
    R4        2.62489  -0.00003   0.00001  -0.00002  -0.00001   2.62488
    R5        2.04979  -0.00001  -0.00001   0.00004   0.00003   2.04982
    R6        2.63708   0.00004  -0.00008  -0.00003  -0.00011   2.63697
    R7        2.04867  -0.00001  -0.00011  -0.00002  -0.00013   2.04854
    R8        2.63148   0.00037  -0.00004  -0.00016  -0.00020   2.63128
    R9        2.89683   0.00016   0.00034   0.00002   0.00035   2.89719
   R10        2.62503  -0.00016  -0.00028   0.00011  -0.00017   2.62486
   R11        4.06108   0.00008  -0.00258  -0.00015  -0.00274   4.05834
   R12        2.04607   0.00012   0.00030  -0.00001   0.00028   2.04635
   R13        4.02920   0.00040   0.00594  -0.00018   0.00576   4.03496
   R14        2.37415   0.00001   0.00018  -0.00009   0.00009   2.37424
   R15        2.34782   0.00014  -0.00006  -0.00013  -0.00019   2.34763
   R16        2.53349   0.00047   0.00096   0.00016   0.00112   2.53460
   R17        2.83428  -0.00003  -0.00058  -0.00005  -0.00063   2.83365
   R18        3.41334   0.00004   0.00080  -0.00010   0.00070   3.41403
   R19        2.64425   0.00004  -0.00006  -0.00004  -0.00010   2.64415
   R20        2.64159  -0.00003  -0.00030   0.00014  -0.00017   2.64142
   R21        2.62535  -0.00002  -0.00015   0.00003  -0.00012   2.62523
   R22        2.05003   0.00000   0.00010  -0.00006   0.00004   2.05007
   R23        2.62935   0.00004   0.00021  -0.00005   0.00016   2.62951
   R24        2.04938   0.00000   0.00002  -0.00003  -0.00001   2.04937
   R25        2.63193  -0.00000   0.00022   0.00001   0.00023   2.63216
   R26        2.05018   0.00001  -0.00001  -0.00000  -0.00001   2.05017
   R27        2.62771   0.00003  -0.00017  -0.00005  -0.00021   2.62750
   R28        2.05020   0.00000   0.00001   0.00001   0.00002   2.05022
   R29        2.04979   0.00000   0.00000   0.00000   0.00000   2.04979
   R30        2.63509  -0.00005   0.00055   0.00017   0.00073   2.63582
   R31        2.62263   0.00003  -0.00083  -0.00019  -0.00102   2.62161
   R32        2.04978  -0.00007   0.00024  -0.00008   0.00015   2.04994
   R33        2.63250   0.00003  -0.00071  -0.00023  -0.00093   2.63157
   R34        3.36514  -0.00009   0.00089   0.00041   0.00130   3.36643
   R35        2.62732  -0.00000   0.00072   0.00018   0.00089   2.62821
   R36        2.05007   0.00001   0.00013  -0.00014  -0.00001   2.05006
   R37        2.63455  -0.00009  -0.00081  -0.00017  -0.00099   2.63356
   R38        2.05176  -0.00000  -0.00007   0.00001  -0.00006   2.05171
   R39        2.64066  -0.00012   0.00076   0.00027   0.00103   2.64168
   R40        2.84334   0.00004  -0.00013  -0.00012  -0.00025   2.84309
   R41        2.05248  -0.00003  -0.00006   0.00004  -0.00002   2.05246
   R42        2.06373   0.00005  -0.00004  -0.00005  -0.00010   2.06364
   R43        2.06895   0.00001  -0.00097   0.00008  -0.00089   2.06806
   R44        2.06681  -0.00008   0.00102  -0.00000   0.00101   2.06782
    A1        2.09133   0.00000  -0.00019   0.00021   0.00002   2.09135
    A2        2.10438  -0.00002   0.00030  -0.00015   0.00015   2.10454
    A3        2.08746   0.00002  -0.00010  -0.00007  -0.00017   2.08729
    A4        2.09390  -0.00003  -0.00015   0.00019   0.00005   2.09394
    A5        2.09590   0.00000   0.00001  -0.00020  -0.00018   2.09572
    A6        2.09334   0.00002   0.00013   0.00000   0.00013   2.09347
    A7        2.11941   0.00008   0.00046  -0.00034   0.00011   2.11952
    A8        2.10831  -0.00008  -0.00027   0.00009  -0.00018   2.10813
    A9        2.05545  -0.00000  -0.00017   0.00025   0.00008   2.05552
   A10        2.04602  -0.00007  -0.00023   0.00007  -0.00016   2.04586
   A11        2.08920  -0.00036  -0.00091   0.00043  -0.00048   2.08872
   A12        2.14734   0.00043   0.00115  -0.00053   0.00061   2.14795
   A13        2.13569  -0.00012   0.00006   0.00048   0.00053   2.13622
   A14        2.11164   0.00044   0.00123  -0.00096   0.00026   2.11189
   A15        2.03584  -0.00031  -0.00125   0.00047  -0.00080   2.03504
   A16        2.07909   0.00014   0.00032  -0.00063  -0.00031   2.07878
   A17        2.09687   0.00004   0.00078   0.00002   0.00079   2.09766
   A18        2.10721  -0.00018  -0.00109   0.00062  -0.00047   2.10674
   A19        2.04173   0.00101  -0.01227  -0.00014  -0.01242   2.02932
   A20        2.00502   0.00007   0.00071  -0.00011   0.00060   2.00562
   A21        2.04388   0.00008   0.00022   0.00030   0.00053   2.04441
   A22        2.23397  -0.00015  -0.00089  -0.00020  -0.00109   2.23287
   A23        2.20235   0.00207  -0.00959  -0.00101  -0.01060   2.19175
   A24        2.01618  -0.00044   0.00093  -0.00037   0.00054   2.01672
   A25        2.31323   0.00082  -0.00197  -0.00035  -0.00234   2.31089
   A26        1.95375  -0.00037   0.00110   0.00073   0.00181   1.95555
   A27        2.11465   0.00002  -0.00051   0.00075   0.00024   2.11489
   A28        2.09955  -0.00004   0.00022  -0.00057  -0.00035   2.09920
   A29        2.06871   0.00001   0.00031  -0.00019   0.00012   2.06883
   A30        2.10660   0.00000  -0.00012   0.00006  -0.00006   2.10654
   A31        2.08760  -0.00001  -0.00015  -0.00006  -0.00021   2.08740
   A32        2.08893   0.00000   0.00026  -0.00000   0.00026   2.08919
   A33        2.10777  -0.00002  -0.00014   0.00016   0.00002   2.10779
   A34        2.08051  -0.00004  -0.00002  -0.00001  -0.00003   2.08048
   A35        2.09487   0.00005   0.00016  -0.00015   0.00001   2.09488
   A36        2.09944  -0.00000  -0.00009   0.00005  -0.00004   2.09940
   A37        2.08790   0.00001   0.00017  -0.00002   0.00015   2.08805
   A38        2.09585  -0.00001  -0.00008  -0.00003  -0.00012   2.09573
   A39        2.09807   0.00000  -0.00008  -0.00004  -0.00012   2.09795
   A40        2.08824   0.00001   0.00011  -0.00001   0.00009   2.08833
   A41        2.09685  -0.00002  -0.00003   0.00005   0.00003   2.09687
   A42        2.08564  -0.00000   0.00013  -0.00004   0.00008   2.08572
   A43        2.09805  -0.00000  -0.00009   0.00005  -0.00004   2.09802
   A44        2.09948   0.00000  -0.00003  -0.00001  -0.00004   2.09943
   A45        2.09339   0.00000   0.00018   0.00000   0.00018   2.09357
   A46        2.09729   0.00006  -0.00094   0.00010  -0.00086   2.09643
   A47        2.09229  -0.00006   0.00075  -0.00009   0.00064   2.09294
   A48        2.08234   0.00001   0.00026  -0.00024   0.00001   2.08235
   A49        2.14852  -0.00022  -0.00401   0.00038  -0.00364   2.14487
   A50        2.05096   0.00020   0.00391  -0.00016   0.00374   2.05470
   A51        2.09691  -0.00005  -0.00019   0.00032   0.00012   2.09703
   A52        2.09809   0.00003   0.00014  -0.00035  -0.00022   2.09787
   A53        2.08788   0.00002   0.00013   0.00001   0.00012   2.08800
   A54        2.11634   0.00001  -0.00032  -0.00010  -0.00043   2.11591
   A55        2.07915  -0.00002   0.00015   0.00006   0.00021   2.07936
   A56        2.08743   0.00002   0.00018   0.00005   0.00022   2.08765
   A57        2.05720   0.00007   0.00069  -0.00016   0.00053   2.05772
   A58        2.12171  -0.00025  -0.00063   0.00090   0.00026   2.12198
   A59        2.10428   0.00018  -0.00007  -0.00073  -0.00082   2.10346
   A60        2.11994  -0.00004  -0.00065   0.00018  -0.00047   2.11948
   A61        2.07834   0.00002   0.00067   0.00002   0.00069   2.07902
   A62        2.08490   0.00002  -0.00001  -0.00021  -0.00022   2.08469
   A63        1.84190   0.00024  -0.00360  -0.00116  -0.00477   1.83713
   A64        1.94188  -0.00002   0.00008   0.00055   0.00063   1.94251
   A65        1.93666  -0.00010   0.00173  -0.00090   0.00083   1.93749
   A66        1.93551   0.00025  -0.00124   0.00035  -0.00089   1.93462
   A67        1.88539  -0.00004   0.00274   0.00016   0.00290   1.88829
   A68        1.88735   0.00004  -0.00214   0.00086  -0.00128   1.88607
   A69        1.87463  -0.00013  -0.00121  -0.00104  -0.00225   1.87238
    D1        0.02076  -0.00003  -0.00288   0.00098  -0.00190   0.01886
    D2       -3.13190  -0.00006  -0.00329   0.00070  -0.00259  -3.13449
    D3       -3.12586   0.00003  -0.00094   0.00014  -0.00081  -3.12667
    D4        0.00466   0.00000  -0.00136  -0.00014  -0.00150   0.00317
    D5       -0.00369   0.00010   0.00269  -0.00153   0.00116  -0.00253
    D6        3.13213   0.00000   0.00308  -0.00057   0.00251   3.13464
    D7       -3.14030   0.00004   0.00078  -0.00070   0.00008  -3.14023
    D8       -0.00449  -0.00006   0.00116   0.00027   0.00143  -0.00306
    D9       -0.00325  -0.00004  -0.00196   0.00018  -0.00177  -0.00502
   D10        3.13069  -0.00008   0.00100   0.00018   0.00118   3.13187
   D11       -3.13380  -0.00001  -0.00154   0.00046  -0.00108  -3.13488
   D12        0.00014  -0.00004   0.00142   0.00045   0.00187   0.00202
   D13       -0.03031   0.00004   0.00669  -0.00074   0.00595  -0.02435
   D14        3.07435  -0.00020   0.00671  -0.00158   0.00513   3.07948
   D15        3.11872   0.00007   0.00382  -0.00073   0.00309   3.12181
   D16       -0.05981  -0.00016   0.00384  -0.00157   0.00227  -0.05755
   D17        0.04827   0.00003  -0.00693   0.00017  -0.00676   0.04152
   D18       -3.08690  -0.00019  -0.00798   0.00286  -0.00511  -3.09201
   D19       -3.05505   0.00030  -0.00690   0.00102  -0.00588  -3.06093
   D20        0.09296   0.00008  -0.00795   0.00371  -0.00424   0.08873
   D21       -2.76411   0.00013  -0.01701  -0.00018  -0.01719  -2.78130
   D22        0.35246  -0.00012  -0.01553  -0.00027  -0.01581   0.33665
   D23        0.33830  -0.00014  -0.01703  -0.00106  -0.01808   0.32022
   D24       -2.82831  -0.00039  -0.01555  -0.00115  -0.01670  -2.84501
   D25       -0.03193  -0.00011   0.00234   0.00097   0.00330  -0.02862
   D26        3.11548  -0.00001   0.00194  -0.00000   0.00194   3.11742
   D27        3.10351   0.00011   0.00335  -0.00162   0.00173   3.10524
   D28       -0.03227   0.00021   0.00296  -0.00259   0.00037  -0.03190
   D29        2.56397   0.00089   0.02453  -0.00088   0.02366   2.58763
   D30       -0.57156   0.00068   0.02354   0.00166   0.02521  -0.54635
   D31       -0.45456  -0.00026  -0.03015  -0.00007  -0.03022  -0.48478
   D32       -3.07693  -0.00111  -0.00167  -0.00310  -0.00477  -3.08170
   D33        0.07401  -0.00090  -0.00248  -0.00420  -0.00667   0.06733
   D34        2.26071   0.00009  -0.01473   0.00077  -0.01396   2.24675
   D35       -0.85549   0.00009  -0.01531   0.00113  -0.01419  -0.86968
   D36       -0.88831  -0.00007  -0.01412   0.00164  -0.01247  -0.90078
   D37        2.27867  -0.00007  -0.01470   0.00200  -0.01270   2.26598
   D38       -0.87819  -0.00140  -0.00302   0.00149  -0.00153  -0.87972
   D39        2.27250  -0.00119  -0.00379   0.00042  -0.00337   2.26912
   D40       -3.09748   0.00001  -0.00054   0.00047  -0.00008  -3.09756
   D41        0.03324   0.00002  -0.00124   0.00027  -0.00097   0.03227
   D42        0.01917   0.00000   0.00003   0.00011   0.00014   0.01930
   D43       -3.13330   0.00001  -0.00067  -0.00009  -0.00076  -3.13406
   D44        3.10286  -0.00001   0.00141  -0.00051   0.00089   3.10375
   D45       -0.04661   0.00001   0.00122  -0.00093   0.00028  -0.04633
   D46       -0.01401  -0.00000   0.00084  -0.00017   0.00067  -0.01334
   D47        3.11971   0.00001   0.00065  -0.00059   0.00006   3.11977
   D48       -0.01306   0.00001  -0.00079  -0.00009  -0.00088  -0.01394
   D49        3.12770   0.00001  -0.00036  -0.00018  -0.00054   3.12716
   D50        3.13941  -0.00000  -0.00009   0.00011   0.00002   3.13943
   D51       -0.00301  -0.00000   0.00034   0.00002   0.00036  -0.00265
   D52        0.00270  -0.00000  -0.00094   0.00020  -0.00074   0.00197
   D53        3.13643   0.00001  -0.00099  -0.00002  -0.00102   3.13542
   D54       -3.13095  -0.00002  -0.00075   0.00063  -0.00012  -3.13107
   D55        0.00278  -0.00001  -0.00081   0.00041  -0.00040   0.00238
   D56        0.00139  -0.00001   0.00070   0.00012   0.00082   0.00221
   D57       -3.13375  -0.00000   0.00050   0.00007   0.00056  -3.13319
   D58       -3.13937  -0.00001   0.00027   0.00021   0.00047  -3.13890
   D59        0.00867  -0.00001   0.00006   0.00015   0.00022   0.00889
   D60        0.00375   0.00001   0.00016  -0.00018  -0.00002   0.00374
   D61        3.13889   0.00000   0.00036  -0.00012   0.00024   3.13913
   D62       -3.12994  -0.00000   0.00021   0.00005   0.00026  -3.12967
   D63        0.00520  -0.00001   0.00042   0.00011   0.00052   0.00572
   D64       -0.01871   0.00001  -0.00182  -0.00156  -0.00338  -0.02209
   D65       -3.10270   0.00014  -0.00462  -0.00124  -0.00582  -3.10851
   D66       -3.13819  -0.00008   0.00036  -0.00224  -0.00190  -3.14009
   D67        0.06101   0.00005  -0.00244  -0.00193  -0.00434   0.05667
   D68        0.01991   0.00005  -0.00104  -0.00037  -0.00140   0.01851
   D69       -3.12155  -0.00005  -0.00113  -0.00009  -0.00121  -3.12276
   D70        3.13945   0.00014  -0.00321   0.00032  -0.00289   3.13656
   D71       -0.00200   0.00004  -0.00331   0.00060  -0.00271  -0.00471
   D72        0.00168  -0.00003   0.00200   0.00219   0.00418   0.00586
   D73        3.11628   0.00013   0.00421   0.00124   0.00544   3.12171
   D74        3.08887  -0.00016   0.00430   0.00191   0.00626   3.09513
   D75       -0.07972  -0.00000   0.00652   0.00096   0.00752  -0.07221
   D76       -0.54515  -0.00002  -0.03991   0.00051  -0.03940  -0.58455
   D77        2.65308   0.00011  -0.04252   0.00082  -0.04170   2.61138
   D78        0.01481  -0.00001   0.00066  -0.00092  -0.00025   0.01457
   D79        3.13157   0.00006   0.00021  -0.00067  -0.00046   3.13111
   D80       -3.09994  -0.00017  -0.00154   0.00004  -0.00149  -3.10143
   D81        0.01682  -0.00010  -0.00200   0.00029  -0.00170   0.01511
   D82       -0.01374   0.00006  -0.00342  -0.00098  -0.00440  -0.01814
   D83        3.12606   0.00015  -0.01098   0.00013  -0.01085   3.11521
   D84       -3.13038  -0.00001  -0.00296  -0.00123  -0.00419  -3.13456
   D85        0.00942   0.00008  -0.01052  -0.00012  -0.01064  -0.00121
   D86       -0.00364  -0.00008   0.00362   0.00163   0.00524   0.00159
   D87        3.13781   0.00001   0.00370   0.00134   0.00505  -3.14032
   D88        3.13972  -0.00017   0.01109   0.00053   0.01161  -3.13185
   D89       -0.00201  -0.00007   0.01118   0.00025   0.01143   0.00942
   D90       -0.15602   0.00005   0.18381  -0.00015   0.18366   0.02764
   D91        1.94373  -0.00008   0.18851  -0.00019   0.18832   2.13205
   D92       -2.25748  -0.00015   0.18730  -0.00185   0.18546  -2.07202
   D93        2.98373   0.00014   0.17607   0.00098   0.17705  -3.12241
   D94       -1.19970   0.00000   0.18077   0.00094   0.18171  -1.01800
   D95        0.88227  -0.00006   0.17956  -0.00072   0.17884   1.06111
         Item               Value     Threshold  Converged?
 Maximum Force            0.002067     0.000450     NO 
 RMS     Force            0.000274     0.000300     YES
 Maximum Displacement     0.365254     0.001800     NO 
 RMS     Displacement     0.074767     0.001200     NO 
 Predicted change in Energy=-2.823225D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.356086   -2.944718    2.176900
      2          6           0       -2.710011   -2.654795    2.306535
      3          6           0       -3.377062   -1.985817    1.288249
      4          6           0       -2.716931   -1.585857    0.125722
      5          6           0       -1.354144   -1.858769    0.041204
      6          6           0       -0.669150   -2.543521    1.036825
      7          1           0       -0.828753   -3.478730    2.959777
      8          1           0       -3.248458   -2.960120    3.197301
      9          1           0       -4.434273   -1.761070    1.371569
     10          1           0        0.386642   -2.760527    0.932660
     11         53           0       -0.200445   -1.216949   -1.652654
     12          6           0       -3.509207   -0.923169   -1.007247
     13          8           0       -2.956697   -0.965961   -2.134821
     14          8           0       -4.615129   -0.437574   -0.716606
     15          6           0        1.843866   -0.730473   -1.274176
     16          6           0        2.337006   -0.283721   -0.109620
     17          6           0        3.795507    0.064491   -0.115964
     18          6           0        4.246798    1.301875    0.356313
     19          6           0        4.733250   -0.837910   -0.625964
     20          6           0        5.594290    1.634676    0.297810
     21          1           0        3.534736    2.012542    0.762288
     22          6           0        6.083915   -0.507460   -0.678096
     23          1           0        4.397991   -1.808044   -0.976022
     24          6           0        6.519394    0.730503   -0.218687
     25          1           0        5.923512    2.604182    0.656544
     26          1           0        6.796967   -1.223918   -1.072207
     27          1           0        7.572251    0.988645   -0.256570
     28          6           0        0.040700    1.892889    0.174576
     29          6           0        0.118364    0.944550    1.194442
     30          6           0       -0.965677    0.775402    2.052046
     31          6           0       -2.114500    1.541360    1.885289
     32          6           0       -2.216956    2.475787    0.856441
     33          6           0       -1.118281    2.636759    0.007219
     34          1           0        0.876876    2.034532   -0.501806
     35          1           0       -0.927974    0.029212    2.838600
     36          1           0       -2.953600    1.389032    2.557218
     37          1           0       -1.170483    3.359008   -0.802276
     38         16           0        1.583502   -0.018179    1.510757
     39          6           0       -3.468383    3.284592    0.648403
     40          1           0       -4.220546    3.053377    1.405582
     41          1           0       -3.254837    4.356903    0.695248
     42          1           0       -3.903625    3.082521   -0.335010
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390674   0.000000
     3  C    2.406976   1.389026   0.000000
     4  C    2.811714   2.428709   1.395425   0.000000
     5  C    2.395931   2.757492   2.379802   1.392413   0.000000
     6  C    1.390184   2.406171   2.776155   2.437343   1.389016
     7  H    1.084502   2.155163   3.393622   3.896159   3.379109
     8  H    2.150006   1.084717   2.147157   3.406717   3.842180
     9  H    3.394822   2.155455   1.084043   2.128873   3.356578
    10  H    2.149223   3.389391   3.859026   3.415138   2.153647
    11  I    4.357313   4.903112   4.396699   3.103452   2.147582
    12  C    4.342969   3.823401   2.532980   1.533126   2.572721
    13  O    5.006833   4.758010   3.596418   2.356229   2.846114
    14  O    5.027873   4.205345   2.819453   2.373020   3.637045
    15  C    5.201202   6.104286   5.949790   4.846882   3.637381
    16  C    5.093919   6.077186   6.123867   5.224292   4.015982
    17  C    6.391516   7.455520   7.590871   6.722641   5.499321
    18  C    7.262259   8.237463   8.354679   7.542260   6.438906
    19  C    7.026713   8.203826   8.411841   7.525268   6.208352
    20  C    8.532851   9.560123   9.724921   8.915034   7.781435
    21  H    7.106032   7.947679   8.002278   7.241342   6.277592
    22  C    8.333357   9.531643   9.775589   8.903031   7.593955
    23  H    6.659005   7.875015   8.099998   7.203147   5.841607
    24  C    9.014947  10.149823  10.372516   9.528580   8.292434
    25  H    9.278702  10.242901  10.390756   9.617455   8.559255
    26  H    8.943719  10.190483  10.472015   9.595847   8.251262
    27  H   10.055263  11.205761  11.450822  10.613268   9.374271
    28  C    5.418741   5.726526   5.288263   4.439435   4.004786
    29  C    4.273831   4.710812   4.562220   3.947660   3.369990
    30  C    3.742633   3.856647   3.744662   3.514706   3.336653
    31  C    4.559070   4.259084   3.793612   3.638472   3.942038
    32  C    5.645050   5.354321   4.630142   4.157027   4.494155
    33  C    5.993075   5.985065   5.302013   4.516659   4.501839
    34  H    6.079023   6.537762   6.120743   5.139694   4.519967
    35  H    3.076587   3.265370   3.530150   3.628846   3.401693
    36  H    4.634446   4.058906   3.630318   3.849435   4.408719
    37  H    6.974733   6.942671   6.148694   5.263494   5.288704
    38  S    4.201137   5.100908   5.341189   4.782223   3.765252
    39  C    6.752956   6.212959   5.309892   4.955719   5.594002
    40  H    6.691577   5.972994   5.110646   5.041962   5.848672
    41  H    7.688577   7.215054   6.371553   5.994172   6.532610
    42  H    7.009084   6.428008   5.347925   4.838829   5.572947
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144255   0.000000
     8  H    3.390286   2.486030   0.000000
     9  H    3.860108   4.297969   2.485393   0.000000
    10  H    1.082884   2.470263   4.287468   4.942952   0.000000
    11  I    3.035256   5.175417   5.987578   5.231376   3.067761
    12  C    3.856125   5.427062   4.679250   2.686371   4.724062
    13  O    4.216742   6.066060   5.700291   3.887184   4.879326
    14  O    4.804195   6.091065   4.852803   2.478876   5.756205
    15  C    3.865633   5.711582   7.134227   6.890365   3.333879
    16  C    3.931668   5.445302   7.021129   7.087080   3.320368
    17  C    5.297529   6.587744   8.351253   8.560065   4.549802
    18  C    6.278273   7.442676   9.078252   9.261392   5.633480
    19  C    5.904228   7.125121   9.101032   9.427929   5.001877
    20  C    7.565326   8.630670  10.378506  10.642186   6.844008
    21  H    6.205299   7.350038   8.756047   8.838352   5.720290
    22  C    7.258815   8.357484  10.398434  10.789113   6.334806
    23  H    5.501672   6.752818   8.787040   9.139052   4.543260
    24  C    7.998169   9.045194  10.986382  11.345469   7.150073
    25  H    8.372971   9.375488  11.024605  11.262788   7.714485
    26  H    7.869706   8.915866  11.052314  11.506577   6.890060
    27  H    9.059236  10.043863  12.025377  12.424507   8.191675
    28  C    4.574833   6.112903   6.595993   5.899965   4.727436
    29  C    3.579338   4.855805   5.531128   5.298892   3.723989
    30  C    3.483368   4.352053   4.525132   4.350621   3.947732
    31  C    4.415335   5.292350   4.823956   4.068328   5.066502
    32  C    5.255635   6.465864   6.007720   4.809658   5.848377
    33  C    5.300671   6.797105   6.785229   5.674342   5.679078
    34  H    5.071110   6.729620   7.459780   6.791497   5.028978
    35  H    3.151561   3.511436   3.801238   4.201359   3.625392
    36  H    4.795340   5.326551   4.405879   3.677132   5.569134
    37  H    6.202699   7.811817   7.761828   6.449273   6.548538
    38  S    3.417076   4.460274   5.903159   6.266631   3.047482
    39  C    6.477151   7.619228   6.748458   5.187930   7.175339
    40  H    6.638800   7.522513   6.349595   4.819308   7.433123
    41  H    7.376877   8.509473   7.732990   6.267222   7.998409
    42  H    6.632957   7.959930   7.029935   5.162788   7.358980
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.383898   0.000000
    13  O    2.809342   1.256393   0.000000
    14  O    4.579634   1.242311   2.245200   0.000000
    15  C    2.135207   5.363187   4.882783   6.489629   0.000000
    16  C    3.112961   5.949188   5.708781   6.980278   1.341255
    17  C    4.468908   7.424870   7.122490   8.446990   2.404647
    18  C    5.491666   8.183259   7.952306   9.094536   3.544435
    19  C    5.053623   8.251712   7.837623   9.357386   2.963151
    20  C    6.746483   9.545648   9.262850  10.466876   4.704333
    21  H    5.496647   7.833695   7.707361   8.637736   3.811871
    22  C    6.398931   9.607765   9.168693  10.699341   4.287547
    23  H    4.685385   7.956617   7.492887   9.120406   2.788119
    24  C    7.141783  10.194572   9.815592  11.206691   5.010895
    25  H    7.578673  10.207183   9.969741  11.054445   5.611694
    26  H    7.021448  10.310766   9.814767  11.444681   4.981715
    27  H    8.199298  11.270193  10.872306  12.279167   6.066736
    28  C    3.614970   4.682811   4.742438   5.282234   3.497473
    29  C    3.588826   4.636279   4.918337   5.288509   3.446321
    30  C    4.275494   4.325964   4.952410   4.738697   4.607054
    31  C    4.877388   4.047946   4.812196   4.115723   5.550865
    32  C    4.898793   4.086092   4.619577   4.088200   5.595526
    33  C    4.295191   4.406671   4.576866   4.712047   4.664176
    34  H    3.613475   5.314244   5.134781   6.026572   3.029336
    35  H    4.717370   4.728671   5.462692   5.143198   5.017484
    36  H    5.665159   4.284901   5.249879   4.100621   6.495195
    37  H    4.754314   4.883511   4.865346   5.127081   5.102239
    38  S    3.824485   5.752828   5.899317   6.600005   2.886348
    39  C    6.019814   4.521957   5.106404   4.127080   6.930876
    40  H    6.614356   4.705386   5.503349   4.104402   7.633853
    41  H    6.775676   5.553589   6.035815   5.179839   7.467047
    42  H    5.825390   4.080811   4.530585   3.611499   6.960934
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499505   0.000000
    18  C    2.525572   1.399224   0.000000
    19  C    2.513110   1.397780   2.404201   0.000000
    20  C    3.802123   2.423285   1.389213   2.776405   0.000000
    21  H    2.732692   2.152726   1.084848   3.389507   2.144828
    22  C    3.796386   2.424857   2.778254   1.391478   2.404344
    23  H    2.705895   2.146875   3.386675   1.084481   3.860841
    24  C    4.304987   2.806009   2.412837   2.411660   1.392880
    25  H    4.667977   3.402235   2.144180   3.861288   1.084905
    26  H    4.658518   3.403404   3.863115   2.146407   3.390418
    27  H    5.389647   3.890710   3.395935   3.395980   2.153374
    28  C    3.176700   4.186410   4.251304   5.488001   5.560955
    29  C    2.851596   4.001630   4.227778   5.271452   5.591599
    30  C    4.086840   5.279633   5.506594   6.500175   6.844623
    31  C    5.208310   6.412046   6.546849   7.671961   7.871101
    32  C    5.411722   6.550544   6.588499   7.841140   7.876237
    33  C    4.525689   5.547706   5.539662   6.834812   6.793175
    34  H    2.767686   3.542363   3.553805   4.810193   4.801381
    35  H    4.410219   5.571532   5.878749   6.693621   7.181439
    36  H    6.156350   7.379076   7.529762   8.612757   8.844868
    37  H    5.104089   5.998826   5.909404   7.245638   7.067225
    38  S    1.806628   2.747002   3.188797   3.893385   4.504396
    39  C    6.856384   7.982318   7.971230   9.267460   9.218307
    40  H    7.512227   8.689398   8.710031   9.971948   9.978521
    41  H    7.311082   8.293987   8.106948   9.619835   9.266905
    42  H    7.094213   8.272431   8.371262   9.489470   9.628453
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863086   0.000000
    23  H    4.285301   2.150027   0.000000
    24  C    3.393246   1.390414   3.393837   0.000000
    25  H    2.463223   3.389588   4.945727   2.152156   0.000000
    26  H    4.947949   1.084932   2.470939   2.150652   4.290204
    27  H    4.288119   2.152012   4.291271   1.084703   2.482353
    28  C    3.545139   6.558138   5.831532   6.593881   5.945226
    29  C    3.605407   6.418919   5.531987   6.558653   6.061637
    30  C    4.842283   7.667865   6.679245   7.822054   7.263111
    31  C    5.779014   8.830776   7.862451   8.923470   8.200551
    32  C    5.771085   8.953157   8.091146   8.973613   8.143934
    33  C    4.755033   7.888434   7.152083   7.875209   7.071742
    34  H    2.943235   5.797073   5.233404   5.798159   5.209108
    35  H    5.306642   7.862682   6.803878   8.080972   7.637715
    36  H    6.760846   9.784714   8.760763   9.893277   9.159272
    37  H    5.138084   8.221392   7.598455   8.147626   7.281667
    38  S    2.913992   5.028339   4.160412   5.283420   5.142192
    39  C    7.118620  10.362705   9.510706  10.345574   9.416513
    40  H    7.851214  11.099693  10.177653  11.107668  10.181588
    41  H    7.183232  10.618870   9.968224  10.465259   9.344283
    42  H    7.594611  10.618692   9.656363  10.685730   9.888609
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482290   0.000000
    28  C    7.544276   7.597881   0.000000
    29  C    7.378596   7.593932   1.394814   0.000000
    30  C    8.603306   8.847112   2.405507   1.392566   0.000000
    31  C    9.788145   9.936105   2.773986   2.412288   1.390789
    32  C    9.932689   9.963882   2.429346   2.812944   2.426207
    33  C    8.872493   8.849362   1.387295   2.408809   2.769342
    34  H    6.781617   6.781007   1.084779   2.154218   3.391544
    35  H    8.748683   9.096945   3.392440   2.153120   1.084845
    36  H   10.727245  10.902809   3.859623   3.389940   2.140930
    37  H    9.195451   9.074789   2.137921   3.387863   3.855401
    38  S    5.941862   6.324733   2.796033   1.781441   2.724166
    39  C   11.343041  11.313087   3.804604   4.317258   3.811796
    40  H   12.075606  12.087014   4.584793   4.828858   4.025078
    41  H   11.632206  11.378794   4.147654   4.824089   4.461873
    42  H   11.558180  11.665598   4.151217   4.804846   4.433100
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393621   0.000000
    33  C    2.391547   1.397919   0.000000
    34  H    3.858726   3.407542   2.145329   0.000000
    35  H    2.145515   3.402375   3.853860   4.293845   0.000000
    36  H    1.085717   2.148563   3.380490   4.944375   2.455901
    37  H    3.379055   2.150936   1.086117   2.456868   4.939871
    38  S    4.030838   4.592546   4.075408   2.960296   2.841290
    39  C    2.530167   1.504498   2.520672   4.665502   4.674200
    40  H    2.636616   2.156279   3.428270   5.537137   4.694693
    41  H    3.262491   2.154479   2.827924   4.888497   5.360705
    42  H    3.241277   2.152332   2.841472   4.896865   5.314979
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283283   0.000000
    38  S    4.864219   4.933553   0.000000
    39  C    2.738928   2.718520   6.097007   0.000000
    40  H    2.387772   3.777689   6.567533   1.092030   0.000000
    41  H    3.516523   2.753707   6.573882   1.094371   1.770974
    42  H    3.483595   2.786547   6.567325   1.094243   1.769450
                   41         42
    41  H    0.000000
    42  H    1.762500   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.792205   -1.398229    2.987681
      2          6           0       -3.115557   -0.986817    2.871690
      3          6           0       -3.663017   -0.755983    1.616143
      4          6           0       -2.910933   -0.921792    0.452491
      5          6           0       -1.579284   -1.299668    0.603266
      6          6           0       -1.014447   -1.555471    1.846201
      7          1           0       -1.358848   -1.594572    3.962256
      8          1           0       -3.724150   -0.856455    3.760077
      9          1           0       -4.695648   -0.443650    1.509974
     10          1           0        0.018550   -1.869335    1.930144
     11         53           0       -0.286936   -1.501094   -1.100076
     12          6           0       -3.577910   -0.735511   -0.915323
     13          8           0       -2.978228   -1.280921   -1.875236
     14          8           0       -4.643254   -0.097109   -0.944000
     15          6           0        1.774630   -1.045583   -0.781380
     16          6           0        2.252355   -0.191458    0.135796
     17          6           0        3.736699    0.019856    0.111621
     18          6           0        4.284552    1.306783    0.072835
     19          6           0        4.604364   -1.075928    0.097226
     20          6           0        5.659573    1.490225   -0.001865
     21          1           0        3.627308    2.169696    0.090357
     22          6           0        5.981997   -0.892195    0.029546
     23          1           0        4.192304   -2.077811    0.147582
     24          6           0        6.514815    0.391022   -0.022512
     25          1           0        6.065149    2.495562   -0.044594
     26          1           0        6.639076   -1.755506    0.025256
     27          1           0        7.588615    0.535888   -0.072993
     28          6           0        0.171225    2.061406   -0.691805
     29          6           0        0.105207    1.619003    0.629341
     30          6           0       -1.030602    1.897257    1.385485
     31          6           0       -2.088678    2.603143    0.822908
     32          6           0       -2.048240    3.030932   -0.502815
     33          6           0       -0.899100    2.747718   -1.246754
     34          1           0        1.049159    1.850738   -1.293134
     35          1           0       -1.105040    1.544187    2.408563
     36          1           0       -2.970358    2.802476    1.424315
     37          1           0       -0.840325    3.070563   -2.282112
     38         16           0        1.450975    0.774589    1.435199
     39          6           0       -3.202059    3.765723   -1.129153
     40          1           0       -4.009261    3.922802   -0.410626
     41          1           0       -2.886154    4.742955   -1.507133
     42          1           0       -3.606861    3.204687   -1.976939
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2629461           0.1130935           0.1020370
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3365.3387139629 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3365.3016187670 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3365.2962339333 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.10D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.59D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999387   -0.034937   -0.001940    0.001093 Ang=  -4.01 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38642763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   3573.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.21D-15 for   1714    192.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   3573.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.21D-15 for   1353   1187.
 Error on total polarization charges =  0.06451
 SCF Done:  E(RwB97XD) =  -8316.25177813     A.U. after   16 cycles
            NFock= 16  Conv=0.54D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.38
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000033568    0.000058335   -0.000017420
      2        6           0.000029581   -0.000109177    0.000023530
      3        6           0.000038470    0.000136415   -0.000011497
      4        6          -0.000161374   -0.000172875   -0.000060606
      5        6           0.000066716    0.000090420    0.000150030
      6        6          -0.000220021   -0.000231921   -0.000186037
      7        1          -0.000018338   -0.000010548    0.000001394
      8        1           0.000007969    0.000028398   -0.000005453
      9        1          -0.000019511   -0.000012975   -0.000021955
     10        1          -0.000017541    0.000038721    0.000013891
     11       53           0.000026701   -0.000025480   -0.000027490
     12        6           0.000008962   -0.000010751    0.000018056
     13        8           0.000042947   -0.000004407   -0.000007121
     14        8          -0.000186314   -0.000125295   -0.000056293
     15        6           0.000032090   -0.000080866   -0.000025875
     16        6           0.000049121    0.000151468   -0.000048346
     17        6           0.000029398   -0.000068679   -0.000012227
     18        6           0.000006562    0.000035366   -0.000005731
     19        6          -0.000018179   -0.000006187    0.000019283
     20        6          -0.000001493   -0.000011074    0.000028785
     21        1          -0.000009225    0.000002293    0.000043653
     22        6           0.000015637   -0.000032966    0.000030274
     23        1          -0.000024765    0.000005593   -0.000015871
     24        6          -0.000012737    0.000050304   -0.000014710
     25        1           0.000004240    0.000008436    0.000011059
     26        1          -0.000001257    0.000016071   -0.000015928
     27        1          -0.000000069    0.000008071    0.000004703
     28        6           0.000085153   -0.000155633   -0.000116709
     29        6           0.000067855    0.000156951    0.000154323
     30        6          -0.000007484   -0.000017460   -0.000034702
     31        6           0.000027431    0.000116824    0.000063421
     32        6           0.000169133    0.000055517    0.000017957
     33        6          -0.000046149   -0.000048468   -0.000077202
     34        1          -0.000042885    0.000055516    0.000005066
     35        1          -0.000012040   -0.000030878    0.000033127
     36        1           0.000015577   -0.000013519    0.000000587
     37        1           0.000007489   -0.000008648   -0.000005055
     38       16           0.000049311    0.000095092    0.000090757
     39        6           0.000023152    0.000089413    0.000014904
     40        1          -0.000019009   -0.000021238    0.000002040
     41        1          -0.000014087   -0.000021645    0.000026466
     42        1          -0.000004587    0.000021488    0.000012922
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000231921 RMS     0.000068174

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003072423 RMS     0.000339137
 Search for a local minimum.
 Step number  62 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   18   19   20   21
                                                     22   23   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41   42
                                                     43   44   45   46   47
                                                     48   49   50   51   52
                                                     53   54   55   56   57
                                                     58   59   60   61   62
 DE=  5.41D-05 DEPred=-2.82D-05 R=-1.92D+00
 Trust test=-1.92D+00 RLast= 4.57D-01 DXMaxT set to 8.59D-02
 ITU= -1  1  1 -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0
 ITU=  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1
 ITU= -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0
 ITU=  1  0
     Eigenvalues ---    0.00002   0.00190   0.00451   0.00671   0.01203
     Eigenvalues ---    0.01297   0.01424   0.01627   0.01722   0.01747
     Eigenvalues ---    0.01763   0.01820   0.01853   0.02005   0.02100
     Eigenvalues ---    0.02186   0.02273   0.02362   0.02398   0.02429
     Eigenvalues ---    0.02441   0.02550   0.02570   0.02597   0.02716
     Eigenvalues ---    0.02752   0.02858   0.02904   0.02946   0.02963
     Eigenvalues ---    0.03066   0.03320   0.03519   0.05119   0.05695
     Eigenvalues ---    0.05988   0.07565   0.10529   0.10662   0.10924
     Eigenvalues ---    0.11093   0.11229   0.11319   0.11566   0.11694
     Eigenvalues ---    0.11856   0.12120   0.12232   0.12236   0.12363
     Eigenvalues ---    0.12470   0.12625   0.12693   0.13739   0.14360
     Eigenvalues ---    0.14743   0.15916   0.16644   0.17326   0.18247
     Eigenvalues ---    0.18755   0.19010   0.19162   0.19305   0.19375
     Eigenvalues ---    0.19478   0.19586   0.19673   0.20537   0.20946
     Eigenvalues ---    0.21841   0.22078   0.24337   0.24503   0.26752
     Eigenvalues ---    0.27835   0.28536   0.29786   0.30633   0.32295
     Eigenvalues ---    0.33118   0.33786   0.34142   0.34728   0.35732
     Eigenvalues ---    0.36000   0.36060   0.36105   0.36109   0.36143
     Eigenvalues ---    0.36178   0.36260   0.36268   0.36311   0.36438
     Eigenvalues ---    0.36496   0.37237   0.38062   0.39520   0.40569
     Eigenvalues ---    0.42238   0.42354   0.42575   0.43023   0.43863
     Eigenvalues ---    0.47334   0.47621   0.47746   0.47970   0.48042
     Eigenvalues ---    0.48422   0.51679   0.51824   0.52091   0.53457
     Eigenvalues ---    0.56453   0.65058   0.79342   0.86724   1.71074
 Eigenvalue     1 is   1.84D-05 Eigenvector:
                          D92       D91       D90       D95       D94
   1                   -0.42389  -0.42222  -0.40302  -0.39609  -0.39443
                          D93       D76       D77       D31       D83
   1                   -0.37522   0.06770   0.06041   0.05128   0.03472
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    62   61   60   59   58   57   56   55   54   53
 RFO step:  Lambda=-8.36295345D-05.
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did     7 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.15691    0.31670    0.00000    0.00000    0.50739
                  En-DIIS coefs:    0.01899    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.08935596 RMS(Int)=  0.00793895
 Iteration  2 RMS(Cart)=  0.01087243 RMS(Int)=  0.00022310
 Iteration  3 RMS(Cart)=  0.00023106 RMS(Int)=  0.00002058
 Iteration  4 RMS(Cart)=  0.00000009 RMS(Int)=  0.00002058
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62799  -0.00005   0.00009   0.00012   0.00021   2.62820
    R2        2.62707  -0.00004  -0.00027  -0.00032  -0.00058   2.62649
    R3        2.04941  -0.00000   0.00000   0.00001   0.00002   2.04943
    R4        2.62488   0.00003  -0.00001  -0.00046  -0.00048   2.62440
    R5        2.04982  -0.00002  -0.00001   0.00011   0.00009   2.04991
    R6        2.63697  -0.00004   0.00011   0.00054   0.00064   2.63761
    R7        2.04854   0.00001   0.00010  -0.00011  -0.00001   2.04853
    R8        2.63128   0.00022   0.00013   0.00097   0.00109   2.63237
    R9        2.89719   0.00004  -0.00027  -0.00027  -0.00054   2.89665
   R10        2.62486  -0.00012   0.00014   0.00032   0.00047   2.62533
   R11        4.05834   0.00020   0.00211   0.00075   0.00287   4.06121
   R12        2.04635  -0.00003  -0.00021   0.00169   0.00148   2.04783
   R13        4.03496   0.00046  -0.00625  -0.00560  -0.01185   4.02311
   R14        2.37424   0.00002  -0.00007  -0.00267  -0.00275   2.37149
   R15        2.34763   0.00010   0.00022   0.00057   0.00079   2.34842
   R16        2.53460   0.00043  -0.00104   0.00018  -0.00086   2.53374
   R17        2.83365  -0.00001   0.00057   0.00021   0.00077   2.83443
   R18        3.41403   0.00009  -0.00061   0.00028  -0.00033   3.41371
   R19        2.64415   0.00004   0.00008  -0.00057  -0.00049   2.64366
   R20        2.64142  -0.00004   0.00015  -0.00055  -0.00040   2.64102
   R21        2.62523  -0.00002   0.00011  -0.00016  -0.00006   2.62518
   R22        2.05007   0.00002  -0.00003   0.00022   0.00019   2.05026
   R23        2.62951   0.00003  -0.00013   0.00004  -0.00009   2.62942
   R24        2.04937   0.00001   0.00001  -0.00011  -0.00009   2.04928
   R25        2.63216  -0.00002  -0.00017   0.00002  -0.00016   2.63200
   R26        2.05017   0.00001   0.00001   0.00003   0.00003   2.05021
   R27        2.62750   0.00005   0.00017   0.00022   0.00039   2.62789
   R28        2.05022  -0.00000  -0.00001  -0.00001  -0.00003   2.05020
   R29        2.04979   0.00000   0.00000   0.00001   0.00001   2.04980
   R30        2.63582   0.00003  -0.00085  -0.00166  -0.00252   2.63330
   R31        2.62161  -0.00004   0.00110   0.00291   0.00400   2.62561
   R32        2.04994  -0.00003  -0.00013   0.00015   0.00002   2.04995
   R33        2.63157  -0.00004   0.00108   0.00305   0.00413   2.63570
   R34        3.36643  -0.00013  -0.00105   0.00182   0.00076   3.36720
   R35        2.62821  -0.00001  -0.00097  -0.00184  -0.00281   2.62540
   R36        2.05006   0.00004  -0.00004   0.00112   0.00108   2.05114
   R37        2.63356   0.00002   0.00102   0.00148   0.00251   2.63607
   R38        2.05171  -0.00001   0.00008  -0.00018  -0.00010   2.05161
   R39        2.64168  -0.00004  -0.00114  -0.00237  -0.00351   2.63817
   R40        2.84309   0.00004   0.00021   0.00037   0.00057   2.84366
   R41        2.05246  -0.00000   0.00001  -0.00044  -0.00043   2.05203
   R42        2.06364   0.00002   0.00012   0.00030   0.00043   2.06407
   R43        2.06806  -0.00002   0.00073   0.00031   0.00104   2.06910
   R44        2.06782  -0.00001  -0.00085  -0.00128  -0.00213   2.06569
    A1        2.09135   0.00001  -0.00006  -0.00023  -0.00028   2.09107
    A2        2.10454  -0.00002  -0.00013  -0.00022  -0.00036   2.10418
    A3        2.08729   0.00001   0.00018   0.00047   0.00064   2.08793
    A4        2.09394  -0.00002   0.00001  -0.00159  -0.00159   2.09235
    A5        2.09572   0.00001   0.00011   0.00040   0.00052   2.09623
    A6        2.09347   0.00000  -0.00012   0.00120   0.00109   2.09455
    A7        2.11952   0.00001  -0.00012   0.00189   0.00176   2.12128
    A8        2.10813   0.00000   0.00009   0.00005   0.00014   2.10827
    A9        2.05552  -0.00002   0.00002  -0.00192  -0.00189   2.05363
   A10        2.04586  -0.00001   0.00011   0.00030   0.00040   2.04626
   A11        2.08872  -0.00010   0.00049  -0.00431  -0.00381   2.08491
   A12        2.14795   0.00010  -0.00060   0.00403   0.00343   2.15138
   A13        2.13622  -0.00009  -0.00039  -0.00282  -0.00319   2.13303
   A14        2.11189   0.00012  -0.00017   0.00604   0.00586   2.11776
   A15        2.03504  -0.00003   0.00056  -0.00321  -0.00266   2.03238
   A16        2.07878   0.00008   0.00025   0.00266   0.00284   2.08162
   A17        2.09766  -0.00004  -0.00061  -0.00430  -0.00501   2.09265
   A18        2.10674  -0.00005   0.00035   0.00155   0.00180   2.10854
   A19        2.02932   0.00195   0.01223   0.00050   0.01274   2.04205
   A20        2.00562  -0.00008  -0.00063   0.00472   0.00409   2.00970
   A21        2.04441   0.00008  -0.00048  -0.00506  -0.00555   2.03886
   A22        2.23287  -0.00001   0.00107   0.00051   0.00158   2.23445
   A23        2.19175   0.00307   0.01009   0.00911   0.01921   2.21096
   A24        2.01672  -0.00073  -0.00052  -0.00950  -0.01002   2.00670
   A25        2.31089   0.00166   0.00188   0.00718   0.00905   2.31994
   A26        1.95555  -0.00093  -0.00137   0.00230   0.00093   1.95648
   A27        2.11489  -0.00011  -0.00024   0.00366   0.00341   2.11829
   A28        2.09920   0.00008   0.00038  -0.00498  -0.00461   2.09460
   A29        2.06883   0.00003  -0.00014   0.00123   0.00109   2.06991
   A30        2.10654   0.00001   0.00008  -0.00093  -0.00085   2.10569
   A31        2.08740  -0.00000   0.00014   0.00020   0.00034   2.08774
   A32        2.08919  -0.00001  -0.00021   0.00072   0.00051   2.08970
   A33        2.10779  -0.00003   0.00001  -0.00030  -0.00029   2.10750
   A34        2.08048  -0.00000   0.00006  -0.00341  -0.00336   2.07712
   A35        2.09488   0.00004  -0.00007   0.00377   0.00369   2.09857
   A36        2.09940  -0.00002   0.00004   0.00012   0.00016   2.09956
   A37        2.08805   0.00001  -0.00013   0.00066   0.00053   2.08858
   A38        2.09573   0.00001   0.00010  -0.00079  -0.00069   2.09505
   A39        2.09795   0.00000   0.00011  -0.00063  -0.00053   2.09743
   A40        2.08833   0.00000  -0.00010   0.00100   0.00089   2.08922
   A41        2.09687  -0.00001  -0.00001  -0.00032  -0.00034   2.09653
   A42        2.08572   0.00001  -0.00009   0.00046   0.00037   2.08609
   A43        2.09802  -0.00001   0.00004  -0.00021  -0.00016   2.09785
   A44        2.09943   0.00000   0.00004  -0.00025  -0.00021   2.09922
   A45        2.09357  -0.00001  -0.00016   0.00059   0.00043   2.09400
   A46        2.09643   0.00006   0.00071   0.00071   0.00142   2.09785
   A47        2.09294  -0.00005  -0.00053  -0.00128  -0.00181   2.09113
   A48        2.08235   0.00007  -0.00016  -0.00007  -0.00024   2.08212
   A49        2.14487  -0.00024   0.00393   0.00255   0.00647   2.15134
   A50        2.05470   0.00016  -0.00389  -0.00200  -0.00590   2.04880
   A51        2.09703  -0.00008   0.00005  -0.00113  -0.00109   2.09594
   A52        2.09787   0.00005   0.00015   0.00332   0.00343   2.10130
   A53        2.08800   0.00003  -0.00021  -0.00189  -0.00213   2.08588
   A54        2.11591   0.00002   0.00032   0.00112   0.00144   2.11735
   A55        2.07936  -0.00003  -0.00007  -0.00164  -0.00175   2.07761
   A56        2.08765   0.00001  -0.00023   0.00078   0.00052   2.08816
   A57        2.05772   0.00004  -0.00052   0.00031  -0.00023   2.05750
   A58        2.12198  -0.00008  -0.00030  -0.00832  -0.00867   2.11331
   A59        2.10346   0.00003   0.00084   0.00809   0.00889   2.11234
   A60        2.11948  -0.00005   0.00052  -0.00084  -0.00030   2.11917
   A61        2.07902   0.00001  -0.00069   0.00054  -0.00015   2.07887
   A62        2.08469   0.00003   0.00017   0.00029   0.00045   2.08514
   A63        1.83713   0.00039   0.00465  -0.00466  -0.00001   1.83712
   A64        1.94251  -0.00002  -0.00035  -0.00007  -0.00047   1.94205
   A65        1.93749   0.00001  -0.00096  -0.00633  -0.00730   1.93019
   A66        1.93462   0.00003   0.00092   0.00831   0.00921   1.94383
   A67        1.88829  -0.00000  -0.00251  -0.00417  -0.00671   1.88157
   A68        1.88607  -0.00001   0.00120   0.00622   0.00738   1.89345
   A69        1.87238  -0.00000   0.00175  -0.00406  -0.00230   1.87008
    D1        0.01886   0.00002   0.00177  -0.00520  -0.00341   0.01544
    D2       -3.13449  -0.00001   0.00220  -0.00389  -0.00169  -3.13618
    D3       -3.12667   0.00005   0.00064   0.00027   0.00093  -3.12574
    D4        0.00317   0.00001   0.00107   0.00157   0.00266   0.00582
    D5       -0.00253   0.00008  -0.00126   0.01249   0.01123   0.00870
    D6        3.13464   0.00001  -0.00242  -0.01141  -0.01378   3.12086
    D7       -3.14023   0.00005  -0.00014   0.00708   0.00693  -3.13329
    D8       -0.00306  -0.00001  -0.00130  -0.01681  -0.01808  -0.02114
    D9       -0.00502  -0.00003   0.00153  -0.00814  -0.00661  -0.01163
   D10        3.13187  -0.00009  -0.00105  -0.00381  -0.00486   3.12700
   D11       -3.13488   0.00000   0.00110  -0.00944  -0.00833   3.13998
   D12        0.00202  -0.00005  -0.00148  -0.00511  -0.00658  -0.00457
   D13       -0.02435  -0.00005  -0.00513   0.01344   0.00830  -0.01605
   D14        3.07948  -0.00015  -0.00530   0.01418   0.00888   3.08836
   D15        3.12181   0.00000  -0.00263   0.00923   0.00660   3.12841
   D16       -0.05755  -0.00010  -0.00279   0.00997   0.00718  -0.05037
   D17        0.04152   0.00015   0.00569  -0.00598  -0.00029   0.04123
   D18       -3.09201  -0.00013   0.00477  -0.00659  -0.00181  -3.09382
   D19       -3.06093   0.00026   0.00584  -0.00656  -0.00072  -3.06165
   D20        0.08873  -0.00002   0.00492  -0.00717  -0.00224   0.08649
   D21       -2.78130   0.00004   0.01813  -0.04349  -0.02536  -2.80667
   D22        0.33665  -0.00016   0.01663  -0.03662  -0.02000   0.31665
   D23        0.32022  -0.00007   0.01797  -0.04280  -0.02483   0.29539
   D24       -2.84501  -0.00027   0.01647  -0.03593  -0.01946  -2.86447
   D25       -0.02862  -0.00017  -0.00258  -0.00689  -0.00947  -0.03809
   D26        3.11742  -0.00010  -0.00141   0.01715   0.01579   3.13321
   D27        3.10524   0.00010  -0.00170  -0.00626  -0.00798   3.09726
   D28       -0.03190   0.00017  -0.00053   0.01778   0.01728  -0.01462
   D29        2.58763   0.00062  -0.02584  -0.00068  -0.02652   2.56111
   D30       -0.54635   0.00036  -0.02670  -0.00125  -0.02795  -0.57430
   D31       -0.48478  -0.00098   0.03086   0.01555   0.04642  -0.43836
   D32       -3.08170  -0.00082   0.00531  -0.02133  -0.01602  -3.09773
   D33        0.06733  -0.00088   0.00687  -0.01750  -0.01063   0.05671
   D34        2.24675   0.00003   0.01135  -0.01939  -0.00805   2.23870
   D35       -0.86968   0.00003   0.01175  -0.01496  -0.00322  -0.87291
   D36       -0.90078   0.00008   0.01012  -0.02240  -0.01226  -0.91304
   D37        2.26598   0.00009   0.01052  -0.01797  -0.00744   2.25854
   D38       -0.87972  -0.00092  -0.00121   0.01550   0.01428  -0.86544
   D39        2.26912  -0.00097   0.00031   0.01926   0.01959   2.28872
   D40       -3.09756   0.00001   0.00025   0.00773   0.00798  -3.08957
   D41        0.03227   0.00002   0.00089   0.00727   0.00816   0.04043
   D42        0.01930   0.00000  -0.00014   0.00328   0.00314   0.02245
   D43       -3.13406   0.00002   0.00050   0.00282   0.00332  -3.13074
   D44        3.10375  -0.00002  -0.00089  -0.00705  -0.00792   3.09583
   D45       -0.04633   0.00001  -0.00050   0.00070   0.00019  -0.04614
   D46       -0.01334  -0.00001  -0.00050  -0.00277  -0.00327  -0.01661
   D47        3.11977   0.00001  -0.00012   0.00498   0.00485   3.12461
   D48       -0.01394   0.00001   0.00071  -0.00082  -0.00011  -0.01406
   D49        3.12716   0.00000   0.00040  -0.00165  -0.00125   3.12591
   D50        3.13943  -0.00001   0.00007  -0.00036  -0.00029   3.13914
   D51       -0.00265  -0.00001  -0.00025  -0.00118  -0.00143  -0.00408
   D52        0.00197   0.00001   0.00057  -0.00022   0.00035   0.00232
   D53        3.13542   0.00002   0.00075   0.00538   0.00614   3.14155
   D54       -3.13107  -0.00002   0.00018  -0.00800  -0.00783  -3.13890
   D55        0.00238  -0.00000   0.00037  -0.00240  -0.00204   0.00034
   D56        0.00221  -0.00002  -0.00064  -0.00219  -0.00283  -0.00062
   D57       -3.13319  -0.00001  -0.00046  -0.00236  -0.00282  -3.13602
   D58       -3.13890  -0.00001  -0.00033  -0.00136  -0.00169  -3.14059
   D59        0.00889  -0.00000  -0.00015  -0.00153  -0.00168   0.00721
   D60        0.00374   0.00001   0.00001   0.00271   0.00271   0.00645
   D61        3.13913   0.00000  -0.00017   0.00288   0.00271  -3.14135
   D62       -3.12967  -0.00001  -0.00018  -0.00292  -0.00310  -3.13277
   D63        0.00572  -0.00001  -0.00036  -0.00275  -0.00311   0.00261
   D64       -0.02209   0.00006   0.00233  -0.00590  -0.00356  -0.02565
   D65       -3.10851   0.00025   0.00513  -0.01632  -0.01121  -3.11972
   D66       -3.14009  -0.00003   0.00129  -0.00673  -0.00544   3.13766
   D67        0.05667   0.00016   0.00409  -0.01714  -0.01308   0.04359
   D68        0.01851   0.00004   0.00129   0.00192   0.00319   0.02170
   D69       -3.12276  -0.00005   0.00109  -0.00088   0.00018  -3.12258
   D70        3.13656   0.00013   0.00235   0.00276   0.00510  -3.14152
   D71       -0.00471   0.00004   0.00215  -0.00004   0.00209  -0.00262
   D72        0.00586  -0.00010  -0.00287   0.00857   0.00571   0.01157
   D73        3.12171   0.00003  -0.00334   0.02236   0.01904   3.14075
   D74        3.09513  -0.00030  -0.00527   0.01859   0.01329   3.10841
   D75       -0.07221  -0.00017  -0.00574   0.03238   0.02662  -0.04559
   D76       -0.58455   0.00022   0.03977   0.02673   0.06650  -0.51805
   D77        2.61138   0.00042   0.04242   0.01642   0.05883   2.67021
   D78        0.01457   0.00005  -0.00019  -0.00733  -0.00753   0.00703
   D79        3.13111   0.00008   0.00042   0.00486   0.00524   3.13635
   D80       -3.10143  -0.00008   0.00028  -0.02112  -0.02083  -3.12226
   D81        0.01511  -0.00005   0.00089  -0.00893  -0.00806   0.00706
   D82       -0.01814   0.00005   0.00370   0.00322   0.00694  -0.01120
   D83        3.11521   0.00006   0.00920   0.01544   0.02457   3.13978
   D84       -3.13456   0.00001   0.00308  -0.00899  -0.00588  -3.14045
   D85       -0.00121   0.00002   0.00859   0.00323   0.01175   0.01054
   D86        0.00159  -0.00009  -0.00426  -0.00053  -0.00478  -0.00318
   D87       -3.14032  -0.00000  -0.00406   0.00228  -0.00175   3.14111
   D88       -3.13185  -0.00010  -0.00971  -0.01253  -0.02231   3.12903
   D89        0.00942  -0.00001  -0.00950  -0.00972  -0.01929  -0.00987
   D90        0.02764  -0.00002  -0.15206  -0.09040  -0.24245  -0.21481
   D91        2.13205  -0.00003  -0.15613  -0.10003  -0.25614   1.87591
   D92       -2.07202  -0.00002  -0.15396  -0.10382  -0.25780  -2.32983
   D93       -3.12241  -0.00001  -0.14641  -0.07791  -0.22431   2.93647
   D94       -1.01800  -0.00002  -0.15048  -0.08754  -0.23800  -1.25600
   D95        1.06111  -0.00001  -0.14831  -0.09133  -0.23966   0.82145
         Item               Value     Threshold  Converged?
 Maximum Force            0.003072     0.000450     NO 
 RMS     Force            0.000339     0.000300     NO 
 Maximum Displacement     0.456093     0.001800     NO 
 RMS     Displacement     0.093325     0.001200     NO 
 Predicted change in Energy=-6.456647D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.423551   -2.872464    2.183146
      2          6           0       -2.778560   -2.571306    2.269938
      3          6           0       -3.413358   -1.928135    1.215396
      4          6           0       -2.719836   -1.558253    0.061978
      5          6           0       -1.356984   -1.843147    0.018446
      6          6           0       -0.706848   -2.511537    1.048319
      7          1           0       -0.920117   -3.387548    2.993953
      8          1           0       -3.341428   -2.846291    3.155534
      9          1           0       -4.471756   -1.698396    1.261739
     10          1           0        0.353167   -2.728257    0.987250
     11         53           0       -0.144847   -1.254016   -1.655555
     12          6           0       -3.481689   -0.913953   -1.101660
     13          8           0       -2.896045   -0.955850   -2.210775
     14          8           0       -4.599632   -0.436345   -0.843837
     15          6           0        1.876929   -0.726907   -1.246959
     16          6           0        2.366571   -0.270951   -0.085023
     17          6           0        3.825740    0.075695   -0.105152
     18          6           0        4.285077    1.319147    0.341995
     19          6           0        4.754413   -0.838151   -0.610773
     20          6           0        5.632304    1.647809    0.259589
     21          1           0        3.579853    2.037269    0.747057
     22          6           0        6.104857   -0.511685   -0.686935
     23          1           0        4.407833   -1.810024   -0.944444
     24          6           0        6.548256    0.733804   -0.255685
     25          1           0        5.968983    2.622215    0.597583
     26          1           0        6.811109   -1.234114   -1.082348
     27          1           0        7.600596    0.990143   -0.314508
     28          6           0        0.002276    1.814899    0.151152
     29          6           0        0.140583    0.937809    1.225105
     30          6           0       -0.902954    0.811429    2.141832
     31          6           0       -2.070970    1.544503    1.973014
     32          6           0       -2.233797    2.409971    0.891197
     33          6           0       -1.178000    2.529051   -0.014395
     34          1           0        0.806143    1.927351   -0.568514
     35          1           0       -0.814574    0.132980    2.984459
     36          1           0       -2.874331    1.429267    2.694124
     37          1           0       -1.277343    3.195211   -0.866167
     38         16           0        1.625150    0.003797    1.539197
     39          6           0       -3.502096    3.199774    0.712157
     40          1           0       -4.290232    2.839892    1.377252
     41          1           0       -3.331800    4.257826    0.936602
     42          1           0       -3.864737    3.143044   -0.317492
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390784   0.000000
     3  C    2.405749   1.388775   0.000000
     4  C    2.811914   2.429982   1.395765   0.000000
     5  C    2.397884   2.760491   2.380880   1.392992   0.000000
     6  C    1.389878   2.405809   2.773710   2.435927   1.389266
     7  H    1.084511   2.155055   3.392551   3.896381   3.380779
     8  H    2.150460   1.084766   2.147631   3.408153   3.845210
     9  H    3.393962   2.155307   1.084036   2.127978   3.356864
    10  H    2.146553   3.387867   3.857325   3.415902   2.155601
    11  I    4.357761   4.907259   4.402268   3.110152   2.149100
    12  C    4.342999   3.822156   2.530214   1.532839   2.575347
    13  O    5.014797   4.764482   3.598833   2.357826   2.850514
    14  O    5.018445   4.191653   2.805909   2.369137   3.638323
    15  C    5.221323   6.119147   5.957624   4.851258   3.647662
    16  C    5.126157   6.108179   6.151823   5.248837   4.043188
    17  C    6.440730   7.500963   7.626514   6.748503   5.527916
    18  C    7.317642   8.291415   8.400808   7.578038   6.475928
    19  C    7.078958   8.249122   8.440109   7.538935   6.225359
    20  C    8.597560   9.622114   9.773687   8.948527   7.816334
    21  H    7.155550   7.999222   8.052874   7.285822   6.321461
    22  C    8.395687   9.586461   9.809261   8.918037   7.612451
    23  H    6.701913   7.909239   8.114795   7.202773   5.844773
    24  C    9.083104  10.212347  10.415554   9.552590   8.319173
    25  H    9.346393  10.309653  10.445846   9.657058   8.599107
    26  H    9.008733  10.246349  10.502430   9.604867   8.264406
    27  H   10.128833  11.273428  11.496267  10.637076   9.400885
    28  C    5.304089   5.609020   5.177787   4.335436   3.904677
    29  C    4.228775   4.682623   4.565548   3.970540   3.381191
    30  C    3.720725   3.870040   3.829572   3.638990   3.429531
    31  C    4.469106   4.186733   3.799369   3.701376   3.975712
    32  C    5.498159   5.197193   4.507287   4.082969   4.429391
    33  C    5.836595   5.813227   5.135729   4.369113   4.375983
    34  H    5.965014   6.414423   5.987595   4.997948   4.386376
    35  H    3.169488   3.417740   3.759183   3.877008   3.605069
    36  H    4.568452   4.024139   3.708010   3.984638   4.491135
    37  H    6.792376   6.733612   5.928250   5.053481   5.116047
    38  S    4.240534   5.153426   5.405901   4.847791   3.823219
    39  C    6.584546   6.021259   5.153308   4.865541   5.523930
    40  H    6.441920   5.688858   4.850689   4.851780   5.690444
    41  H    7.485741   6.980036   6.192777   5.913226   6.478023
    42  H    6.956933   6.366189   5.316986   4.853555   5.591403
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144380   0.000000
     8  H    3.390195   2.486325   0.000000
     9  H    3.857625   4.297434   2.486316   0.000000
    10  H    1.083665   2.466327   4.285490   4.941239   0.000000
    11  I    3.034492   5.174063   5.991665   5.237386   3.066892
    12  C    3.856738   5.427187   4.677318   2.679783   4.728781
    13  O    4.223084   6.075083   5.706961   3.884918   4.891439
    14  O    4.800046   6.080877   4.835896   2.458165   5.756385
    15  C    3.889617   5.734790   7.148776   6.895155   3.364364
    16  C    3.968702   5.476823   7.050875   7.114357   3.352897
    17  C    5.344963   6.642414   8.398713   8.594430   4.595025
    18  C    6.331853   7.501994   9.134027   9.307718   5.679591
    19  C    5.947956   7.189837   9.152067   9.453492   5.049470
    20  C    7.622802   8.704355  10.445635  10.690810   6.895559
    21  H    6.257652   7.397765   8.806478   8.890922   5.760160
    22  C    7.308204   8.436218  10.461704  10.819905   6.387333
    23  H    5.533823   6.810772   8.828065   9.150235   4.584203
    24  C    8.054143   9.128105  11.057095  11.386783   7.204852
    25  H    8.433581   9.450901  11.096460  11.318913   7.766388
    26  H    7.917780   9.001410  11.119028  11.533141   6.944114
    27  H    9.117714  10.134725  12.103195  12.468139   8.249018
    28  C    4.475022   5.999816   6.475598   5.795999   4.632759
    29  C    3.556316   4.791933   5.492756   5.312681   3.679920
    30  C    3.503760   4.284602   4.511393   4.450857   3.929412
    31  C    4.378053   5.166421   4.721386   4.097081   5.010454
    32  C    5.155337   6.305439   5.829439   4.693020   5.753520
    33  C    5.172898   6.642500   6.604784   5.508961   5.566601
    34  H    4.960547   6.627164   7.338838   6.659736   4.929531
    35  H    3.279286   3.522123   3.910283   4.438094   3.679557
    36  H    4.789217   5.206780   4.325676   3.792857   5.533098
    37  H    6.046297   7.639428   7.545481   6.219296   6.417258
    38  S    3.464980   4.482848   5.949995   6.336142   3.063773
    39  C    6.367535   7.434112   6.523098   5.023380   7.076743
    40  H    6.448770   7.263085   6.032843   4.543385   7.260685
    41  H    7.261345   8.276512   7.442595   6.073038   7.898538
    42  H    6.619063   7.892090   6.943190   5.128545   7.346104
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.399552   0.000000
    13  O    2.822457   1.254938   0.000000
    14  O    4.601367   1.242730   2.245131   0.000000
    15  C    2.128938   5.363850   4.874694   6.495597   0.000000
    16  C    3.120931   5.970690   5.716908   7.009361   1.340799
    17  C    4.465137   7.441166   7.118998   8.473178   2.397031
    18  C    5.498692   8.209356   7.953664   9.133785   3.536989
    19  C    5.026655   8.251066   7.816864   9.365572   2.949071
    20  C    6.742688   9.564543   9.252810  10.500180   4.691674
    21  H    5.520733   7.873553   7.723004   8.692163   3.810081
    22  C    6.367738   9.603941   9.139782  10.705904   4.270283
    23  H    4.641306   7.941802   7.461893   9.112165   2.769501
    24  C    7.121004  10.199538   9.791432  11.224553   4.993756
    25  H    7.581604  10.232649   9.963842  11.096311   5.600344
    26  H    6.979563  10.297795   9.776483  11.441082   4.962911
    27  H    8.174751  11.272188  10.842610  12.294740   6.047982
    28  C    3.564278   4.599368   4.653603   5.218781   3.453957
    29  C    3.630947   4.686546   4.961081   5.351492   3.449244
    30  C    4.388728   4.488547   5.103026   4.912900   4.645227
    31  C    4.970732   4.181836   4.943339   4.272300   5.577942
    32  C    4.926911   4.071508   4.624884   4.087669   5.595514
    33  C    4.251165   4.282919   4.463216   4.603164   4.631746
    34  H    3.493872   5.171340   4.971526   5.906376   2.941421
    35  H    4.888970   4.990585   5.701625   5.413562   5.088074
    36  H    5.793945   4.501948   5.454108   4.355955   6.538784
    37  H    4.658466   4.669028   4.653975   4.922023   5.047519
    38  S    3.862826   5.822043   5.951841   6.679857   2.891364
    39  C    6.059161   4.495898   5.116644   4.104519   6.941965
    40  H    6.568273   4.570568   5.406048   3.970226   7.592260
    41  H    6.874325   5.560959   6.105594   5.178089   7.533018
    42  H    5.912878   4.149803   4.617772   3.691766   6.986212
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499914   0.000000
    18  C    2.528126   1.398965   0.000000
    19  C    2.509964   1.397569   2.404574   0.000000
    20  C    3.803342   2.422447   1.389183   2.776368   0.000000
    21  H    2.737205   2.152787   1.084949   3.389887   2.145194
    22  C    3.794079   2.424430   2.778892   1.391431   2.404710
    23  H    2.697054   2.144570   3.385514   1.084431   3.860781
    24  C    4.304085   2.804971   2.412847   2.411432   1.392796
    25  H    4.670517   3.401777   2.144493   3.861273   1.084924
    26  H    4.655777   3.403372   3.863772   2.146898   3.390554
    27  H    5.388696   3.889677   3.395866   3.395761   2.153204
    28  C    3.161715   4.208253   4.315620   5.495635   5.633551
    29  C    2.851765   4.011634   4.254661   5.273700   5.620972
    30  C    4.101246   5.286850   5.514785   6.504133   6.852151
    31  C    5.217582   6.422411   6.565847   7.677164   7.892207
    32  C    5.413292   6.569592   6.632287   7.851196   7.928137
    33  C    4.517630   5.573563   5.606790   6.847425   6.872547
    34  H    2.738837   3.572296   3.647180   4.820645   4.904664
    35  H    4.438982   5.575078   5.864815   6.699433   7.161136
    36  H    6.171017   7.386410   7.536695   8.617497   8.850851
    37  H    5.089457   6.029260   5.993312   7.260531   7.169728
    38  S    1.806455   2.748026   3.199789   3.888899   4.516354
    39  C    6.864597   8.007812   8.019592   9.285738   9.276351
    40  H    7.491903   8.700994   8.770425   9.964228  10.056190
    41  H    7.350168   8.354989   8.185732   9.682468   9.360860
    42  H    7.109051   8.282340   8.377410   9.498719   9.631331
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863825   0.000000
    23  H    4.283502   2.152181   0.000000
    24  C    3.393513   1.390620   3.395123   0.000000
    25  H    2.464233   3.389657   4.945682   2.151678   0.000000
    26  H    4.948705   1.084918   2.475162   2.150619   4.289827
    27  H    4.288329   2.152075   4.293191   1.084707   2.481478
    28  C    3.633677   6.584594   5.809417   6.647115   6.037603
    29  C    3.642242   6.428802   5.519688   6.579714   6.099283
    30  C    4.852179   7.672155   6.678441   7.827812   7.272356
    31  C    5.803240   8.840101   7.857436   8.939541   8.227643
    32  C    5.827367   8.975506   8.080172   9.013841   8.210776
    33  C    4.843431   7.920757   7.134009   7.935753   7.173741
    34  H    3.071852   5.834320   5.203985   5.873183   5.338308
    35  H    5.286140   7.859596   6.817997   8.066647   7.609869
    36  H    6.768843   9.789008   8.761399   9.897990   9.166396
    37  H    5.247444   8.262571   7.574941   8.226252   7.414858
    38  S    2.929737   5.028833   4.147499   5.290699   5.158646
    39  C    7.176813  10.393553   9.508385  10.393619   9.489364
    40  H    7.935968  11.115386  10.132538  11.161314  10.291101
    41  H    7.262076  10.697411  10.012945  10.557263   9.449588
    42  H    7.601179  10.624798   9.662369  10.688250   9.889928
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.481972   0.000000
    28  C    7.561628   7.657123   0.000000
    29  C    7.384952   7.617411   1.393482   0.000000
    30  C    8.607343   8.853017   2.406076   1.394750   0.000000
    31  C    9.795269   9.953857   2.773202   2.412138   1.389302
    32  C    9.949098  10.009242   2.429362   2.813615   2.427049
    33  C    8.895381   8.917514   1.389413   2.409786   2.770413
    34  H    6.805770   6.863488   1.084789   2.153888   3.392973
    35  H    8.749795   9.079263   3.394662   2.157638   1.085415
    36  H   10.731407  10.907282   3.858794   3.389580   2.138476
    37  H    9.224354   9.164304   2.139538   3.388185   3.856247
    38  S    5.941305   6.333645   2.800085   1.781845   2.721534
    39  C   11.368457  11.366895   3.809624   4.318415   3.808373
    40  H   12.078366  12.152178   4.580345   4.824229   4.021554
    41  H   11.709662  11.478690   4.207242   4.812815   4.385148
    42  H   11.563659  11.665713   4.115506   4.825480   4.500762
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394947   0.000000
    33  C    2.390926   1.396060   0.000000
    34  H    3.857942   3.406598   2.146139   0.000000
    35  H    2.143350   3.403032   3.855692   4.297687   0.000000
    36  H    1.085665   2.150026   3.379814   4.943560   2.450970
    37  H    3.378703   2.149356   1.085889   2.457027   4.941532
    38  S    4.027812   4.593587   4.080220   2.968716   2.838613
    39  C    2.525432   1.504802   2.525702   4.671200   4.668122
    40  H    2.637819   2.156388   3.423345   5.530983   4.689423
    41  H    3.166380   2.149940   2.920944   4.981873   5.248285
    42  H    3.319541   2.158307   2.772618   4.833016   5.409885
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283060   0.000000
    38  S    4.859131   4.939166   0.000000
    39  C    2.730747   2.727756   6.098107   0.000000
    40  H    2.393489   3.773153   6.562118   1.092257   0.000000
    41  H    3.361385   2.932562   6.559819   1.094919   1.767286
    42  H    3.603854   2.645444   6.590980   1.093116   1.773444
                   41         42
    41  H    0.000000
    42  H    1.760543   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.864028   -1.079785    3.057594
      2          6           0       -3.186238   -0.692357    2.868017
      3          6           0       -3.704313   -0.605625    1.582415
      4          6           0       -2.923438   -0.886273    0.460083
      5          6           0       -1.593949   -1.238970    0.680291
      6          6           0       -1.061870   -1.360615    1.957849
      7          1           0       -1.452414   -1.165338    4.057304
      8          1           0       -3.815129   -0.467166    3.722712
      9          1           0       -4.736586   -0.318225    1.418260
     10          1           0       -0.026020   -1.643924    2.103045
     11         53           0       -0.251185   -1.613235   -0.955416
     12          6           0       -3.562448   -0.843840   -0.932562
     13          8           0       -2.930713   -1.455326   -1.828032
     14          8           0       -4.640203   -0.233916   -1.036567
     15          6           0        1.789934   -1.078491   -0.672121
     16          6           0        2.264623   -0.146008    0.166264
     17          6           0        3.749703    0.057327    0.112087
     18          6           0        4.304804    1.330636   -0.054199
     19          6           0        4.609145   -1.041799    0.192591
     20          6           0        5.679867    1.494849   -0.164042
     21          1           0        3.653467    2.196617   -0.108529
     22          6           0        5.986892   -0.876661    0.089538
     23          1           0        4.186880   -2.030078    0.337466
     24          6           0        6.527114    0.391667   -0.093017
     25          1           0        6.092324    2.488042   -0.307244
     26          1           0        6.638371   -1.741768    0.154446
     27          1           0        7.600892    0.522298   -0.173793
     28          6           0        0.104101    1.931418   -0.840160
     29          6           0        0.105067    1.680512    0.530547
     30          6           0       -0.988842    2.079718    1.298223
     31          6           0       -2.071112    2.707978    0.694783
     32          6           0       -2.097196    2.946425   -0.679385
     33          6           0       -0.992342    2.545520   -1.432748
     34          1           0        0.948880    1.630502   -1.450542
     35          1           0       -1.007164    1.892558    2.367223
     36          1           0       -2.915725    3.007138    1.307807
     37          1           0       -0.985663    2.718192   -2.504800
     38         16           0        1.475624    0.928396    1.385452
     39          6           0       -3.273193    3.625289   -1.327925
     40          1           0       -4.123583    3.683021   -0.644896
     41          1           0       -3.012588    4.646349   -1.625196
     42          1           0       -3.589471    3.097386   -2.231357
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2641470           0.1127591           0.1012607
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.8473243453 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.8104094890 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.8049621431 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.14D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  9.08D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999146    0.041215    0.001464   -0.002330 Ang=   4.73 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37743627.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for   3525.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.94D-15 for   2709    839.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   3525.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.46D-15 for   3502    598.
 Error on total polarization charges =  0.06430
 SCF Done:  E(RwB97XD) =  -8316.25167804     A.U. after   16 cycles
            NFock= 16  Conv=0.65D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.42
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000394161   -0.000341871   -0.000181404
      2        6           0.000169838   -0.000209643   -0.000181569
      3        6          -0.000032038    0.000336990    0.000347752
      4        6           0.000336024   -0.000565501    0.000055874
      5        6          -0.000088584    0.000186878    0.000457316
      6        6           0.001066157    0.001078047    0.001042233
      7        1           0.000070058    0.000089913    0.000008247
      8        1          -0.000028169   -0.000047839   -0.000116669
      9        1           0.000087713    0.000152732    0.000093901
     10        1          -0.000531699   -0.000300735   -0.000616291
     11       53          -0.000662337    0.000354767    0.000269457
     12        6          -0.000284178    0.000763360    0.001152327
     13        8           0.000424823   -0.000602052   -0.000979239
     14        8          -0.000573514    0.000158432   -0.000655779
     15        6           0.000151684   -0.000712958    0.000229407
     16        6           0.000669138    0.000056756   -0.000241030
     17        6          -0.000168548    0.000125803    0.000177203
     18        6          -0.000175608    0.000019239    0.000246463
     19        6           0.000092523    0.000252356   -0.000249457
     20        6           0.000096479    0.000076362    0.000105781
     21        1          -0.000034718    0.000016465   -0.000066036
     22        6           0.000016590    0.000075891   -0.000174269
     23        1           0.000358793   -0.000147229    0.000087190
     24        6          -0.000014814   -0.000143446    0.000054767
     25        1          -0.000043862    0.000014943    0.000026445
     26        1           0.000000354   -0.000063927    0.000107315
     27        1           0.000004090   -0.000000118    0.000019743
     28        6          -0.000357706    0.000210845   -0.000401296
     29        6          -0.000299360   -0.000432007    0.001120131
     30        6           0.000371227   -0.000116676   -0.000364244
     31        6           0.000448902    0.000568516    0.000411547
     32        6          -0.000890038   -0.000924831    0.000550121
     33        6           0.000381829   -0.000064448    0.000211981
     34        1          -0.000205400   -0.000014973    0.000119147
     35        1           0.000031189   -0.000419860   -0.000740772
     36        1          -0.000219786   -0.000112316   -0.000182383
     37        1           0.000076318    0.000004191   -0.000137410
     38       16          -0.000309693    0.000172670   -0.001191508
     39        6           0.000612076    0.000850330   -0.000077727
     40        1           0.000013789   -0.000144048   -0.000333742
     41        1          -0.000145071    0.000261553    0.000133783
     42        1          -0.000020309   -0.000462562   -0.000137308
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001191508 RMS     0.000409526

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006750090 RMS     0.000842914
 Search for a local minimum.
 Step number  63 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   19   45   51
                                                     52   53   54   55   56
                                                     57   58   59   60   61
                                                     62   63
 DE=  1.00D-04 DEPred=-6.46D-05 R=-1.55D+00
 Trust test=-1.55D+00 RLast= 6.15D-01 DXMaxT set to 5.00D-02
 ITU= -1 -1  1  1 -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1
 ITU=  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1
 ITU=  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1
 ITU=  0  1  0
     Eigenvalues ---    0.00003   0.00204   0.00364   0.00813   0.01146
     Eigenvalues ---    0.01407   0.01538   0.01640   0.01730   0.01760
     Eigenvalues ---    0.01786   0.01827   0.01874   0.01982   0.02106
     Eigenvalues ---    0.02211   0.02254   0.02295   0.02351   0.02433
     Eigenvalues ---    0.02456   0.02548   0.02560   0.02652   0.02688
     Eigenvalues ---    0.02791   0.02834   0.02890   0.02927   0.02954
     Eigenvalues ---    0.02963   0.03200   0.03488   0.04618   0.05656
     Eigenvalues ---    0.05688   0.07568   0.10528   0.10700   0.10950
     Eigenvalues ---    0.11165   0.11220   0.11372   0.11592   0.11742
     Eigenvalues ---    0.11882   0.12149   0.12232   0.12244   0.12387
     Eigenvalues ---    0.12471   0.12621   0.12716   0.12907   0.14055
     Eigenvalues ---    0.14951   0.14999   0.16735   0.17346   0.18557
     Eigenvalues ---    0.18723   0.18986   0.19120   0.19321   0.19354
     Eigenvalues ---    0.19497   0.19576   0.19643   0.20509   0.20811
     Eigenvalues ---    0.21668   0.22241   0.24348   0.24979   0.26125
     Eigenvalues ---    0.27621   0.28987   0.29915   0.30099   0.32258
     Eigenvalues ---    0.32983   0.33887   0.34163   0.34738   0.35699
     Eigenvalues ---    0.35989   0.36027   0.36088   0.36107   0.36145
     Eigenvalues ---    0.36192   0.36233   0.36272   0.36316   0.36418
     Eigenvalues ---    0.36459   0.36964   0.37574   0.39452   0.40250
     Eigenvalues ---    0.42217   0.42345   0.42570   0.43042   0.43816
     Eigenvalues ---    0.47325   0.47594   0.47797   0.47894   0.48019
     Eigenvalues ---    0.48366   0.51655   0.51733   0.51845   0.54250
     Eigenvalues ---    0.55165   0.64235   0.76863   0.85027   1.80522
 Eigenvalue     1 is   2.97D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42821  -0.42707  -0.41038  -0.39590  -0.39476
                          D93       D85       D89       D83       D88
   1                   -0.37807   0.04114  -0.04044   0.03959  -0.03926
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    63   62   61   60   59   58   57   56   55   54
 RFO step:  Lambda=-3.73519323D-04.
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did    24 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.33343    0.00000    0.40924    0.00000    0.00000
                  En-DIIS coefs:    0.25733    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.02417937 RMS(Int)=  0.00021597
 Iteration  2 RMS(Cart)=  0.00032518 RMS(Int)=  0.00000356
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000356
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62820   0.00005  -0.00007   0.00000  -0.00007   2.62813
    R2        2.62649   0.00000   0.00017   0.00000   0.00017   2.62666
    R3        2.04943  -0.00001  -0.00001   0.00000  -0.00001   2.04942
    R4        2.62440   0.00009   0.00032   0.00000   0.00032   2.62472
    R5        2.04991  -0.00007  -0.00008   0.00000  -0.00008   2.04984
    R6        2.63761   0.00004  -0.00034   0.00000  -0.00034   2.63727
    R7        2.04853  -0.00005   0.00009   0.00000   0.00009   2.04862
    R8        2.63237  -0.00016  -0.00062   0.00000  -0.00062   2.63176
    R9        2.89665   0.00072   0.00014   0.00000   0.00014   2.89678
   R10        2.62533  -0.00011  -0.00021   0.00000  -0.00021   2.62512
   R11        4.06121  -0.00001  -0.00019   0.00000  -0.00019   4.06102
   R12        2.04783  -0.00042  -0.00116   0.00000  -0.00116   2.04667
   R13        4.02311   0.00003   0.00335   0.00000   0.00335   4.02646
   R14        2.37149   0.00108   0.00177   0.00000   0.00177   2.37326
   R15        2.34842   0.00044  -0.00037   0.00000  -0.00037   2.34805
   R16        2.53374  -0.00078  -0.00022   0.00000  -0.00022   2.53352
   R17        2.83443   0.00018  -0.00008   0.00000  -0.00008   2.83435
   R18        3.41371  -0.00076  -0.00026   0.00000  -0.00026   3.41345
   R19        2.64366   0.00009   0.00039   0.00000   0.00039   2.64405
   R20        2.64102   0.00035   0.00038   0.00000   0.00038   2.64141
   R21        2.62518   0.00002   0.00012   0.00000   0.00012   2.62530
   R22        2.05026   0.00001  -0.00015   0.00000  -0.00015   2.05011
   R23        2.62942   0.00002  -0.00004   0.00000  -0.00004   2.62938
   R24        2.04928  -0.00001   0.00007   0.00000   0.00007   2.04935
   R25        2.63200   0.00002  -0.00004   0.00000  -0.00004   2.63197
   R26        2.05021   0.00001  -0.00002   0.00000  -0.00002   2.05019
   R27        2.62789  -0.00004  -0.00012   0.00000  -0.00012   2.62777
   R28        2.05020   0.00000   0.00001   0.00000   0.00001   2.05020
   R29        2.04980   0.00000  -0.00001   0.00000  -0.00001   2.04979
   R30        2.63330  -0.00003   0.00107   0.00000   0.00107   2.63437
   R31        2.62561  -0.00060  -0.00187   0.00000  -0.00187   2.62374
   R32        2.04995  -0.00023  -0.00011   0.00000  -0.00011   2.04984
   R33        2.63570  -0.00068  -0.00198   0.00000  -0.00198   2.63371
   R34        3.36720  -0.00029  -0.00136   0.00000  -0.00136   3.36584
   R35        2.62540   0.00031   0.00117   0.00000   0.00117   2.62657
   R36        2.05114  -0.00031  -0.00074   0.00000  -0.00074   2.05040
   R37        2.63607  -0.00005  -0.00092   0.00000  -0.00092   2.63515
   R38        2.05161   0.00006   0.00012   0.00000   0.00012   2.05173
   R39        2.63817   0.00010   0.00152   0.00000   0.00152   2.63969
   R40        2.84366  -0.00008  -0.00022   0.00000  -0.00022   2.84344
   R41        2.05203   0.00010   0.00030   0.00000   0.00030   2.05233
   R42        2.06407  -0.00016  -0.00020   0.00000  -0.00020   2.06387
   R43        2.06910   0.00026  -0.00011   0.00000  -0.00011   2.06899
   R44        2.06569   0.00016   0.00074   0.00000   0.00074   2.06643
    A1        2.09107  -0.00001   0.00015   0.00000   0.00015   2.09122
    A2        2.10418   0.00007   0.00014   0.00000   0.00014   2.10432
    A3        2.08793  -0.00006  -0.00029   0.00000  -0.00029   2.08764
    A4        2.09235   0.00020   0.00105   0.00000   0.00106   2.09341
    A5        2.09623  -0.00005  -0.00024   0.00000  -0.00024   2.09599
    A6        2.09455  -0.00015  -0.00082   0.00000  -0.00082   2.09374
    A7        2.12128  -0.00022  -0.00126   0.00000  -0.00125   2.12003
    A8        2.10827   0.00009  -0.00001   0.00000  -0.00001   2.10826
    A9        2.05363   0.00013   0.00126   0.00000   0.00125   2.05488
   A10        2.04626  -0.00011  -0.00018   0.00000  -0.00017   2.04609
   A11        2.08491   0.00083   0.00290   0.00000   0.00290   2.08781
   A12        2.15138  -0.00073  -0.00274   0.00000  -0.00274   2.14864
   A13        2.13303   0.00043   0.00180   0.00000   0.00180   2.13483
   A14        2.11776  -0.00060  -0.00406   0.00000  -0.00406   2.11370
   A15        2.03238   0.00017   0.00225   0.00000   0.00225   2.03464
   A16        2.08162  -0.00029  -0.00169   0.00000  -0.00168   2.07994
   A17        2.09265   0.00057   0.00285   0.00000   0.00287   2.09551
   A18        2.10854  -0.00027  -0.00091   0.00000  -0.00089   2.10765
   A19        2.04205  -0.00240   0.00069   0.00000   0.00069   2.04274
   A20        2.00970  -0.00089  -0.00319   0.00000  -0.00319   2.00652
   A21        2.03886   0.00129   0.00333   0.00000   0.00333   2.04219
   A22        2.23445  -0.00042  -0.00025   0.00000  -0.00024   2.23421
   A23        2.21096  -0.00675  -0.00515   0.00000  -0.00515   2.20581
   A24        2.00670   0.00383   0.00629   0.00000   0.00629   2.01299
   A25        2.31994  -0.00450  -0.00452   0.00000  -0.00452   2.31543
   A26        1.95648   0.00067  -0.00175   0.00000  -0.00175   1.95473
   A27        2.11829  -0.00108  -0.00245   0.00000  -0.00245   2.11585
   A28        2.09460   0.00124   0.00334   0.00000   0.00334   2.09794
   A29        2.06991  -0.00015  -0.00082   0.00000  -0.00082   2.06909
   A30        2.10569   0.00014   0.00062   0.00000   0.00062   2.10631
   A31        2.08774  -0.00009  -0.00011   0.00000  -0.00011   2.08763
   A32        2.08970  -0.00004  -0.00051   0.00000  -0.00051   2.08919
   A33        2.10750  -0.00004   0.00020   0.00000   0.00020   2.10770
   A34        2.07712   0.00038   0.00228   0.00000   0.00229   2.07940
   A35        2.09857  -0.00034  -0.00250   0.00000  -0.00250   2.09607
   A36        2.09956  -0.00005  -0.00008   0.00000  -0.00008   2.09948
   A37        2.08858  -0.00003  -0.00046   0.00000  -0.00046   2.08812
   A38        2.09505   0.00008   0.00054   0.00000   0.00054   2.09558
   A39        2.09743   0.00008   0.00043   0.00000   0.00043   2.09786
   A40        2.08922  -0.00006  -0.00067   0.00000  -0.00067   2.08856
   A41        2.09653  -0.00001   0.00022   0.00000   0.00022   2.09675
   A42        2.08609   0.00003  -0.00031   0.00000  -0.00031   2.08578
   A43        2.09785  -0.00002   0.00014   0.00000   0.00014   2.09799
   A44        2.09922  -0.00001   0.00017   0.00000   0.00017   2.09940
   A45        2.09400  -0.00002  -0.00041   0.00000  -0.00041   2.09359
   A46        2.09785   0.00006  -0.00038   0.00000  -0.00038   2.09747
   A47        2.09113  -0.00003   0.00079   0.00000   0.00079   2.09191
   A48        2.08212   0.00001   0.00007   0.00000   0.00008   2.08219
   A49        2.15134   0.00013  -0.00145   0.00000  -0.00145   2.14989
   A50        2.04880  -0.00013   0.00107   0.00000   0.00107   2.04987
   A51        2.09594   0.00020   0.00072   0.00000   0.00072   2.09666
   A52        2.10130  -0.00047  -0.00216   0.00000  -0.00215   2.09915
   A53        2.08588   0.00027   0.00128   0.00000   0.00129   2.08716
   A54        2.11735  -0.00025  -0.00069   0.00000  -0.00069   2.11665
   A55        2.07761   0.00027   0.00108   0.00000   0.00109   2.07870
   A56        2.08816  -0.00002  -0.00051   0.00000  -0.00051   2.08766
   A57        2.05750  -0.00012  -0.00024   0.00000  -0.00024   2.05726
   A58        2.11331   0.00111   0.00556   0.00000   0.00557   2.11888
   A59        2.11234  -0.00099  -0.00530   0.00000  -0.00529   2.10705
   A60        2.11917   0.00019   0.00058   0.00000   0.00058   2.11975
   A61        2.07887  -0.00021  -0.00041   0.00000  -0.00041   2.07846
   A62        2.08514   0.00002  -0.00016   0.00000  -0.00016   2.08497
   A63        1.83712   0.00094   0.00352   0.00000   0.00352   1.84064
   A64        1.94205  -0.00003  -0.00002   0.00000  -0.00001   1.94203
   A65        1.93019   0.00045   0.00417   0.00000   0.00417   1.93436
   A66        1.94383  -0.00052  -0.00545   0.00000  -0.00545   1.93838
   A67        1.88157  -0.00002   0.00250   0.00000   0.00251   1.88408
   A68        1.89345  -0.00009  -0.00399   0.00000  -0.00399   1.88946
   A69        1.87008   0.00023   0.00295   0.00000   0.00295   1.87303
    D1        0.01544   0.00008   0.00362   0.00000   0.00362   0.01906
    D2       -3.13618   0.00009   0.00286   0.00000   0.00286  -3.13332
    D3       -3.12574  -0.00004  -0.00011   0.00000  -0.00011  -3.12585
    D4        0.00582  -0.00004  -0.00087   0.00000  -0.00087   0.00495
    D5        0.00870  -0.00029  -0.00840   0.00000  -0.00840   0.00030
    D6        3.12086   0.00013   0.00735   0.00000   0.00734   3.12821
    D7       -3.13329  -0.00017  -0.00471   0.00000  -0.00471  -3.13800
    D8       -0.02114   0.00025   0.01105   0.00000   0.01104  -0.01010
    D9       -0.01163   0.00021   0.00561   0.00000   0.00561  -0.00602
   D10        3.12700   0.00003   0.00244   0.00000   0.00243   3.12944
   D11        3.13998   0.00020   0.00637   0.00000   0.00637  -3.13684
   D12       -0.00457   0.00003   0.00319   0.00000   0.00319  -0.00138
   D13       -0.01605  -0.00027  -0.00956   0.00000  -0.00956  -0.02561
   D14        3.08836  -0.00035  -0.00983   0.00000  -0.00983   3.07853
   D15        3.12841  -0.00010  -0.00647   0.00000  -0.00647   3.12194
   D16       -0.05037  -0.00018  -0.00674   0.00000  -0.00675  -0.05711
   D17        0.04123   0.00007   0.00468   0.00000   0.00468   0.04591
   D18       -3.09382   0.00039   0.00482   0.00000   0.00482  -3.08900
   D19       -3.06165   0.00011   0.00483   0.00000   0.00483  -3.05681
   D20        0.08649   0.00043   0.00497   0.00000   0.00497   0.09146
   D21       -2.80667   0.00060   0.03025   0.00000   0.03025  -2.77642
   D22        0.31665  -0.00022   0.02558   0.00000   0.02558   0.34223
   D23        0.29539   0.00054   0.03003   0.00000   0.03003   0.32542
   D24       -2.86447  -0.00028   0.02535   0.00000   0.02535  -2.83912
   D25       -0.03809   0.00021   0.00422   0.00000   0.00422  -0.03387
   D26        3.13321  -0.00022  -0.01170   0.00000  -0.01170   3.12151
   D27        3.09726  -0.00009   0.00406   0.00000   0.00406   3.10133
   D28       -0.01462  -0.00053  -0.01185   0.00000  -0.01186  -0.02648
   D29        2.56111   0.00016  -0.00108   0.00000  -0.00108   2.56004
   D30       -0.57430   0.00045  -0.00094   0.00000  -0.00095  -0.57525
   D31       -0.43836   0.00432  -0.00802   0.00000  -0.00802  -0.44637
   D32       -3.09773   0.00276   0.01450   0.00000   0.01450  -3.08323
   D33        0.05671   0.00293   0.01216   0.00000   0.01216   0.06887
   D34        2.23870   0.00026   0.01447   0.00000   0.01447   2.25317
   D35       -0.87291   0.00012   0.01150   0.00000   0.01150  -0.86141
   D36       -0.91304   0.00009   0.01629   0.00000   0.01629  -0.89675
   D37        2.25854  -0.00006   0.01332   0.00000   0.01332   2.27185
   D38       -0.86544   0.00104  -0.00974   0.00000  -0.00974  -0.87518
   D39        2.28872   0.00118  -0.01206   0.00000  -0.01207   2.27665
   D40       -3.08957  -0.00020  -0.00519   0.00000  -0.00519  -3.09476
   D41        0.04043  -0.00016  -0.00477   0.00000  -0.00477   0.03566
   D42        0.02245  -0.00004  -0.00220   0.00000  -0.00220   0.02025
   D43       -3.13074   0.00000  -0.00178   0.00000  -0.00177  -3.13251
   D44        3.09583   0.00015   0.00463   0.00000   0.00463   3.10045
   D45       -0.04614   0.00000  -0.00045   0.00000  -0.00044  -0.04658
   D46       -0.01661   0.00003   0.00177   0.00000   0.00177  -0.01484
   D47        3.12461  -0.00012  -0.00331   0.00000  -0.00331   3.12131
   D48       -0.01406   0.00001   0.00065   0.00000   0.00064  -0.01341
   D49        3.12591   0.00004   0.00117   0.00000   0.00117   3.12708
   D50        3.13914  -0.00003   0.00022   0.00000   0.00022   3.13936
   D51       -0.00408  -0.00000   0.00074   0.00000   0.00074  -0.00334
   D52        0.00232   0.00001   0.00023   0.00000   0.00023   0.00255
   D53        3.14155  -0.00011  -0.00347   0.00000  -0.00347   3.13809
   D54       -3.13890   0.00016   0.00534   0.00000   0.00535  -3.13355
   D55        0.00034   0.00004   0.00165   0.00000   0.00165   0.00199
   D56       -0.00062   0.00002   0.00137   0.00000   0.00137   0.00074
   D57       -3.13602   0.00004   0.00152   0.00000   0.00152  -3.13450
   D58       -3.14059  -0.00000   0.00084   0.00000   0.00084  -3.13974
   D59        0.00721   0.00001   0.00099   0.00000   0.00099   0.00820
   D60        0.00645  -0.00003  -0.00180   0.00000  -0.00180   0.00465
   D61       -3.14135  -0.00005  -0.00195   0.00000  -0.00195   3.13989
   D62       -3.13277   0.00008   0.00191   0.00000   0.00191  -3.13086
   D63        0.00261   0.00007   0.00176   0.00000   0.00176   0.00438
   D64       -0.02565   0.00018   0.00435   0.00000   0.00435  -0.02130
   D65       -3.11972  -0.00013   0.01144   0.00000   0.01144  -3.10828
   D66        3.13766   0.00015   0.00474   0.00000   0.00474  -3.14079
   D67        0.04359  -0.00016   0.01183   0.00000   0.01183   0.05542
   D68        0.02170  -0.00012  -0.00113   0.00000  -0.00112   0.02058
   D69       -3.12258  -0.00000   0.00074   0.00000   0.00074  -3.12184
   D70       -3.14152  -0.00009  -0.00153   0.00000  -0.00153   3.14014
   D71       -0.00262   0.00003   0.00034   0.00000   0.00034  -0.00228
   D72        0.01157  -0.00019  -0.00625   0.00000  -0.00625   0.00532
   D73        3.14075  -0.00049  -0.01568   0.00000  -0.01568   3.12507
   D74        3.10841   0.00011  -0.01301   0.00000  -0.01301   3.09540
   D75       -0.04559  -0.00019  -0.02244   0.00000  -0.02244  -0.06803
   D76       -0.51805  -0.00106  -0.01473   0.00000  -0.01473  -0.53278
   D77        2.67021  -0.00137  -0.00773   0.00000  -0.00773   2.66249
   D78        0.00703   0.00014   0.00499   0.00000   0.00499   0.01202
   D79        3.13635  -0.00018  -0.00318   0.00000  -0.00317   3.13318
   D80       -3.12226   0.00045   0.01439   0.00000   0.01438  -3.10788
   D81        0.00706   0.00013   0.00622   0.00000   0.00622   0.01327
   D82       -0.01120  -0.00008  -0.00170   0.00000  -0.00170  -0.01291
   D83        3.13978  -0.00013  -0.00910   0.00000  -0.00909   3.13069
   D84       -3.14045   0.00024   0.00649   0.00000   0.00649  -3.13396
   D85        0.01054   0.00019  -0.00091   0.00000  -0.00090   0.00964
   D86       -0.00318   0.00007  -0.00023   0.00000  -0.00023  -0.00341
   D87        3.14111  -0.00005  -0.00210   0.00000  -0.00210   3.13900
   D88        3.12903   0.00013   0.00716   0.00000   0.00717   3.13619
   D89       -0.00987   0.00001   0.00528   0.00000   0.00529  -0.00458
   D90       -0.21481  -0.00026   0.04030   0.00000   0.04030  -0.17451
   D91        1.87591  -0.00000   0.04624   0.00000   0.04624   1.92214
   D92       -2.32983   0.00024   0.04912   0.00000   0.04913  -2.28070
   D93        2.93647  -0.00031   0.03268   0.00000   0.03268   2.96914
   D94       -1.25600  -0.00005   0.03861   0.00000   0.03861  -1.21739
   D95        0.82145   0.00019   0.04150   0.00000   0.04150   0.86295
         Item               Value     Threshold  Converged?
 Maximum Force            0.006750     0.000450     NO 
 RMS     Force            0.000843     0.000300     NO 
 Maximum Displacement     0.089380     0.001800     NO 
 RMS     Displacement     0.024139     0.001200     NO 
 Predicted change in Energy=-1.627339D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.430117   -2.879766    2.192594
      2          6           0       -2.781397   -2.563470    2.283018
      3          6           0       -3.413113   -1.913119    1.230811
      4          6           0       -2.719956   -1.557022    0.073062
      5          6           0       -1.359765   -1.852647    0.028296
      6          6           0       -0.711225   -2.523077    1.057701
      7          1           0       -0.930161   -3.400391    3.002006
      8          1           0       -3.344860   -2.832900    3.169892
      9          1           0       -4.468344   -1.670004    1.281986
     10          1           0        0.344122   -2.756389    0.988354
     11         53           0       -0.152571   -1.273897   -1.652750
     12          6           0       -3.476289   -0.915491   -1.095791
     13          8           0       -2.903239   -1.003148   -2.209863
     14          8           0       -4.577855   -0.400508   -0.840373
     15          6           0        1.875720   -0.755618   -1.256071
     16          6           0        2.366018   -0.291417   -0.097816
     17          6           0        3.821951    0.068537   -0.115464
     18          6           0        4.267452    1.311914    0.346297
     19          6           0        4.762176   -0.829585   -0.628416
     20          6           0        5.611704    1.655003    0.273604
     21          1           0        3.553627    2.018866    0.755708
     22          6           0        6.109469   -0.488503   -0.695330
     23          1           0        4.430033   -1.803304   -0.971381
     24          6           0        6.539052    0.755832   -0.247300
     25          1           0        5.936599    2.628952    0.624186
     26          1           0        6.824500   -1.200579   -1.093743
     27          1           0        7.589246    1.022614   -0.297336
     28          6           0        0.009160    1.813648    0.148869
     29          6           0        0.138137    0.921419    1.212198
     30          6           0       -0.909150    0.788776    2.122143
     31          6           0       -2.070427    1.535779    1.963084
     32          6           0       -2.223372    2.417257    0.893448
     33          6           0       -1.163917    2.539452   -0.008689
     34          1           0        0.815133    1.927604   -0.568108
     35          1           0       -0.831785    0.087871    2.946779
     36          1           0       -2.878948    1.413448    2.677323
     37          1           0       -1.256364    3.216817   -0.852565
     38         16           0        1.620451   -0.015514    1.524157
     39          6           0       -3.484765    3.217005    0.710776
     40          1           0       -4.269557    2.880118    1.391512
     41          1           0       -3.303631    4.279352    0.903996
     42          1           0       -3.859386    3.131641   -0.313009
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390746   0.000000
     3  C    2.406596   1.388943   0.000000
     4  C    2.811717   2.429119   1.395584   0.000000
     5  C    2.396686   2.758636   2.380323   1.392666   0.000000
     6  C    1.389969   2.405959   2.775286   2.436755   1.389156
     7  H    1.084506   2.155099   3.393252   3.896163   3.379795
     8  H    2.150244   1.084726   2.147252   3.407159   3.843322
     9  H    3.394636   2.155490   1.084083   2.128644   3.356838
    10  H    2.147869   3.388545   3.858330   3.415379   2.154458
    11  I    4.358625   4.905506   4.399394   3.106454   2.148997
    12  C    4.342657   3.822965   2.532258   1.532912   2.573229
    13  O    5.007336   4.757671   3.595311   2.356293   2.848389
    14  O    5.025322   4.202527   2.816810   2.371429   3.635849
    15  C    5.228179   6.122272   5.957865   4.850679   3.649855
    16  C    5.133826   6.109539   6.147644   5.243862   4.041634
    17  C    6.450104   7.502291   7.621389   6.743480   5.528272
    18  C    7.310354   8.273799   8.377009   7.558394   6.463833
    19  C    7.106746   8.269721   8.453764   7.550069   6.241482
    20  C    8.592665   9.606112   9.751670   8.931622   7.808019
    21  H    7.134349   7.966367   8.013844   7.253332   6.297552
    22  C    8.420428   9.603309   9.819325   8.926977   7.627188
    23  H    6.746175   7.948187   8.147187   7.230067   5.875675
    24  C    9.092762  10.212299  10.409309   9.548883   8.322946
    25  H    9.331366  10.281849  10.412278   9.631306   8.583516
    26  H    9.042035  10.272937  10.522357   9.622117   8.286517
    27  H   10.137911  11.272464  11.489372  10.633502   9.405210
    28  C    5.317562   5.612571   5.174103   4.337653   3.915382
    29  C    4.227246   4.670630   4.543824   3.950823   3.367607
    30  C    3.706018   3.843012   3.790058   3.602849   3.400641
    31  C    4.467629   4.172730   3.772788   3.682322   3.966091
    32  C    5.511396   5.200955   4.503494   4.088340   4.441440
    33  C    5.855291   5.823056   5.140101   4.382812   4.396619
    34  H    5.981090   6.421347   5.988768   5.005055   4.401839
    35  H    3.119882   3.357257   3.689413   3.811707   3.544279
    36  H    4.556947   3.997609   3.666577   3.953625   4.471313
    37  H    6.817001   6.750505   5.942076   5.078231   5.146463
    38  S    4.237537   5.142394   5.387368   4.829188   3.807144
    39  C    6.602119   6.031631   5.156913   4.876776   5.539204
    40  H    6.471508   5.713323   4.871801   4.881371   5.720517
    41  H    7.511558   6.999903   6.202055   5.924052   6.492062
    42  H    6.951000   6.351040   5.294539   4.840549   5.586387
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144279   0.000000
     8  H    3.390188   2.486162   0.000000
     9  H    3.859272   4.297842   2.485706   0.000000
    10  H    1.083052   2.468467   4.286438   4.942295   0.000000
    11  I    3.036296   5.176231   5.989915   5.234069   3.069188
    12  C    3.855832   5.426733   4.678652   2.684639   4.725263
    13  O    4.218066   6.066579   5.699543   3.884232   4.883421
    14  O    4.801958   6.088418   4.849643   2.475484   5.755021
    15  C    3.894835   5.744476   7.152532   6.893837   3.374362
    16  C    3.973028   5.489937   7.053451   7.107240   3.368073
    17  C    5.351866   6.658426   8.400897   8.585126   4.614533
    18  C    6.324593   7.501585   9.115890   9.278010   5.688219
    19  C    5.972355   7.224382   9.174119   9.463532   5.083868
    20  C    7.619094   8.706157  10.428317  10.662076   6.907869
    21  H    6.237741   7.383667   8.772516   8.845154   5.758307
    22  C    7.330381   8.467926  10.479527  10.825704   6.420072
    23  H    5.573849   6.860770   8.869001   9.180226   4.630723
    24  C    8.063548   9.144469  11.056579  11.374804   7.227704
    25  H    8.421692   9.442425  11.066071  11.277259   7.772407
    26  H    7.947634   9.041521  11.147150  11.549580   6.982190
    27  H    9.127205  10.150316  12.101295  12.455117   8.271982
    28  C    4.489110   6.017384   6.478151   5.785139   4.658559
    29  C    3.551033   4.798199   5.482586   5.285832   3.690367
    30  C    3.484333   4.280621   4.488541   4.406736   3.927386
    31  C    4.375095   5.171589   4.708070   4.060905   5.020244
    32  C    5.169184   6.321664   5.831302   4.679377   5.776473
    33  C    5.193392   6.663382   6.612266   5.504962   5.595910
    34  H    4.978111   6.646750   7.344426   6.654380   4.958247
    35  H    3.224934   3.490085   3.859563   4.368778   3.648014
    36  H    4.776863   5.203483   4.300137   3.739095   5.534288
    37  H    6.073934   7.664957   7.559170   6.225283   6.452110
    38  S    3.455744   4.488546   5.941416   6.314223   3.070586
    39  C    6.384467   7.454238   6.532089   5.017626   7.100624
    40  H    6.478245   7.293150   6.054442   4.555779   7.295120
    41  H    7.281293   8.307433   7.464590   6.074066   7.925583
    42  H    6.615557   7.889051   6.926117   5.096139   7.350641
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.389065   0.000000
    13  O    2.819548   1.255877   0.000000
    14  O    4.583220   1.242535   2.245667   0.000000
    15  C    2.130712   5.356795   4.879492   6.476692   0.000000
    16  C    3.118714   5.959696   5.721221   6.984315   1.340683
    17  C    4.467908   7.429244   7.124829   8.444065   2.401672
    18  C    5.497200   8.185748   7.956900   9.087355   3.544383
    19  C    5.039981   8.252159   7.828773   9.352284   2.954835
    20  C    6.746566   9.543286   9.259461  10.454337   4.701975
    21  H    5.511702   7.839529   7.721288   8.632603   3.815808
    22  C    6.383310   9.603617   9.153555  10.688671   4.279067
    23  H    4.663132   7.956986   7.480038   9.117404   2.775466
    24  C    7.132525  10.189226   9.803189  11.192608   5.004874
    25  H    7.582523  10.204110   9.968285  11.039760   5.610830
    26  H    6.999813  10.304734   9.793549  11.433198   4.971395
    27  H    8.188213  11.262320  10.856045  12.262076   6.060170
    28  C    3.578397   4.598449   4.688286   5.188621   3.472612
    29  C    3.621029   4.665312   4.966330   5.310473   3.453115
    30  C    4.367705   4.455315   5.094473   4.863156   4.642520
    31  C    4.964546   4.164360   4.955120   4.230340   5.584402
    32  C    4.939227   4.078491   4.668183   4.060730   5.611606
    33  C    4.274037   4.297149   4.518896   4.581488   4.653262
    34  H    3.516037   5.174742   5.011084   5.880353   2.966112
    35  H    4.844731   4.933813   5.663232   5.349212   5.070110
    36  H    5.779662   4.474055   5.452075   4.307076   6.540895
    37  H    4.693099   4.697148   4.728907   4.910956   5.074743
    38  S    3.849659   5.800935   5.948285   6.645165   2.888354
    39  C    6.071077   4.510131   5.165075   4.085010   6.955935
    40  H    6.593402   4.606800   5.469597   3.979807   7.615294
    41  H    6.877842   5.569143   6.145017   5.154373   7.539396
    42  H    5.911358   4.139902   4.648522   3.642854   6.992253
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499873   0.000000
    18  C    2.526530   1.399171   0.000000
    19  C    2.512516   1.397772   2.404337   0.000000
    20  C    3.802759   2.423110   1.389247   2.776421   0.000000
    21  H    2.734287   2.152840   1.084871   3.389700   2.144878
    22  C    3.795958   2.424723   2.778402   1.391407   2.404417
    23  H    2.703531   2.146194   3.386339   1.084469   3.860858
    24  C    4.305031   2.805779   2.412831   2.411656   1.392776
    25  H    4.668928   3.402138   2.144263   3.861315   1.084915
    26  H    4.657952   3.403379   3.863267   2.146473   3.390407
    27  H    5.389675   3.890483   3.395921   3.395965   2.153268
    28  C    3.169689   4.201506   4.292291   5.493816   5.606178
    29  C    2.854918   4.007564   4.237158   5.275946   5.601699
    30  C    4.101433   5.282891   5.497682   6.507581   6.832934
    31  C    5.221876   6.418199   6.544679   7.680839   7.866619
    32  C    5.420517   6.563559   6.606962   7.852129   7.896432
    33  C    4.525726   5.565581   5.579662   6.844929   6.838931
    34  H    2.747812   3.563982   3.624046   4.815067   4.877487
    35  H    4.431632   5.570903   5.853461   6.701951   7.149847
    36  H    6.173947   7.383121   7.517647   8.622406   8.827648
    37  H    5.098921   6.020321   5.964769   7.255786   7.132873
    38  S    1.806319   2.746274   3.186853   3.894447   4.503843
    39  C    6.869825   7.998976   7.991188   9.283338   9.239952
    40  H    7.503838   8.697612   8.742554   9.970667  10.019478
    41  H    7.351222   8.339314   8.150951   9.669889   9.314923
    42  H    7.107692   8.271914   8.354136   9.493267   9.603443
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863255   0.000000
    23  H    4.284847   2.150677   0.000000
    24  C    3.393235   1.390554   3.394324   0.000000
    25  H    2.463343   3.389620   4.945752   2.151979   0.000000
    26  H    4.948122   1.084922   2.472190   2.150695   4.290099
    27  H    4.288082   2.152118   4.291943   1.084704   2.482089
    28  C    3.601890   6.574675   5.820776   6.626871   6.002098
    29  C    3.616399   6.425212   5.532857   6.567288   6.073186
    30  C    4.826660   7.670112   6.692955   7.816078   7.245302
    31  C    5.772444   8.836039   7.875059   8.922850   8.191468
    32  C    5.792357   8.966822   8.096822   8.991202   8.167156
    33  C    4.807341   7.908358   7.146928   7.910371   7.129226
    34  H    3.043052   5.820975   5.210548   5.851428   5.304985
    35  H    5.268906   7.859910   6.827537   8.060866   7.593587
    36  H    6.740708   9.786922   8.779621   9.883552   9.132726
    37  H    5.211299   8.246794   7.586228   8.197030   7.366485
    38  S    2.909705   5.030023   4.161449   5.284475   5.141233
    39  C    7.139784  10.380619   9.522457  10.365915   9.440096
    40  H    7.896088  11.109757  10.158769  11.136621  10.238042
    41  H    7.221756  10.672241  10.016252  10.517560   9.390631
    42  H    7.571868  10.612714   9.669623  10.666598   9.853546
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482274   0.000000
    28  C    7.555033   7.634301   0.000000
    29  C    7.384287   7.603154   1.394050   0.000000
    30  C    8.608647   8.839191   2.405715   1.393702   0.000000
    31  C    9.795488   9.933888   2.773674   2.412265   1.389920
    32  C    9.944931   9.982508   2.429596   2.813513   2.426689
    33  C    8.887068   8.888306   1.388425   2.409137   2.769516
    34  H    6.795168   6.839658   1.084728   2.154117   3.392275
    35  H    8.752407   9.072585   3.393198   2.155069   1.085024
    36  H   10.733638  10.889648   3.859327   3.389909   2.139753
    37  H    9.212596   9.130587   2.138528   3.387733   3.855493
    38  S    5.944738   6.326299   2.798840   1.781127   2.720910
    39  C   11.360118  11.334256   3.806923   4.318167   3.810780
    40  H   12.079184  12.121623   4.581368   4.826637   4.024906
    41  H   11.687585  11.432598   4.198153   4.818347   4.404718
    42  H   11.555220  11.641281   4.112917   4.815759   4.485853
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394459   0.000000
    33  C    2.391027   1.396864   0.000000
    34  H    3.858357   3.407113   2.145681   0.000000
    35  H    2.144371   3.402752   3.854264   4.295508   0.000000
    36  H    1.085729   2.149330   3.379923   4.944028   2.453698
    37  H    3.378826   2.150107   1.086046   2.456438   4.940201
    38  S    4.027623   4.592509   4.078011   2.966785   2.836901
    39  C    2.528864   1.504686   2.522508   4.667679   4.672204
    40  H    2.640098   2.156196   3.423685   5.531860   4.694014
    41  H    3.188989   2.152781   2.904930   4.966087   5.277451
    42  H    3.305715   2.154629   2.776482   4.833830   5.390466
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283109   0.000000
    38  S    4.859662   4.936885   0.000000
    39  C    2.736264   2.722096   6.097048   0.000000
    40  H    2.395459   3.772079   6.564638   1.092151   0.000000
    41  H    3.396829   2.899273   6.563311   1.094863   1.768768
    42  H    3.585461   2.659718   6.580910   1.093510   1.771129
                   41         42
    41  H    0.000000
    42  H    1.762727   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.875208   -1.093864    3.055780
      2          6           0       -3.191768   -0.689341    2.862896
      3          6           0       -3.704009   -0.586607    1.575955
      4          6           0       -2.923027   -0.874729    0.455817
      5          6           0       -1.597833   -1.239786    0.679675
      6          6           0       -1.069716   -1.372093    1.957697
      7          1           0       -1.469238   -1.191561    4.056678
      8          1           0       -3.821983   -0.463669    3.716436
      9          1           0       -4.731550   -0.283448    1.410153
     10          1           0       -0.040202   -1.675416    2.102946
     11         53           0       -0.258281   -1.616704   -0.957922
     12          6           0       -3.554243   -0.827978   -0.940320
     13          8           0       -2.938308   -1.475787   -1.822474
     14          8           0       -4.611254   -0.185964   -1.060484
     15          6           0        1.789012   -1.099395   -0.673472
     16          6           0        2.264744   -0.167380    0.164656
     17          6           0        3.748046    0.048084    0.109797
     18          6           0        4.290001    1.329797   -0.035716
     19          6           0        4.619823   -1.042759    0.171721
     20          6           0        5.663358    1.511032   -0.140849
     21          1           0        3.629618    2.189519   -0.077147
     22          6           0        5.995721   -0.860692    0.072875
     23          1           0        4.211124   -2.038584    0.303518
     24          6           0        6.522626    0.416256   -0.086553
     25          1           0        6.064501    2.511171   -0.266740
     26          1           0        6.656259   -1.719687    0.126475
     27          1           0        7.595101    0.559993   -0.162177
     28          6           0        0.116369    1.939763   -0.831017
     29          6           0        0.104642    1.662186    0.535068
     30          6           0       -0.994199    2.048815    1.300229
     31          6           0       -2.067369    2.698352    0.701660
     32          6           0       -2.080207    2.964990   -0.667010
     33          6           0       -0.970682    2.572213   -1.419278
     34          1           0        0.964006    1.644584   -1.440129
     35          1           0       -1.026695    1.827125    2.361867
     36          1           0       -2.918223    2.985048    1.312118
     37          1           0       -0.954536    2.765009   -2.487953
     38         16           0        1.470746    0.899931    1.386622
     39          6           0       -3.246553    3.655570   -1.320322
     40          1           0       -4.093208    3.737002   -0.635239
     41          1           0       -2.971874    4.666397   -1.638921
     42          1           0       -3.576792    3.112337   -2.210043
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2635387           0.1130175           0.1013450
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3362.2079926545 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3362.1709720932 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3362.1655460922 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.16D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.96D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.002214    0.000503    0.000732 Ang=  -0.27 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37850112.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for   2536.
 Iteration    1 A*A^-1 deviation from orthogonality  is 7.05D-15 for   2536   2328.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.11D-15 for   3528.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.63D-15 for   3041   2536.
 Error on total polarization charges =  0.06433
 SCF Done:  E(RwB97XD) =  -8316.25183388     A.U. after   15 cycles
            NFock= 15  Conv=0.44D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000117857   -0.000005808   -0.000007021
      2        6           0.000014155   -0.000134295   -0.000050123
      3        6          -0.000030205    0.000072266    0.000066404
      4        6           0.000150269    0.000041742    0.000095084
      5        6           0.000159558    0.000023693    0.000189219
      6        6           0.000118324    0.000217309    0.000290342
      7        1           0.000005472    0.000013712    0.000004318
      8        1           0.000000109   -0.000012987   -0.000042819
      9        1           0.000027159    0.000030027    0.000048752
     10        1          -0.000057652    0.000027236   -0.000214061
     11       53          -0.000256856   -0.000074852    0.000052519
     12        6          -0.000124993    0.000152955    0.000409345
     13        8           0.000065984   -0.000178068   -0.000378542
     14        8          -0.000335470   -0.000068974   -0.000254239
     15        6           0.000025420   -0.000234654   -0.000001234
     16        6           0.000432522    0.000285726    0.000006225
     17        6          -0.000052858   -0.000025668    0.000047196
     18        6          -0.000034746    0.000041986    0.000059606
     19        6           0.000011650    0.000051626   -0.000063006
     20        6           0.000007963    0.000012982    0.000031381
     21        1          -0.000023526   -0.000005799   -0.000004715
     22        6           0.000012639    0.000008200   -0.000026104
     23        1           0.000086726   -0.000033525    0.000016988
     24        6          -0.000000213   -0.000020402   -0.000005207
     25        1          -0.000004660    0.000007035    0.000019950
     26        1           0.000006889   -0.000013427    0.000029575
     27        1           0.000003155    0.000001824    0.000006055
     28        6           0.000015816   -0.000004218   -0.000128807
     29        6           0.000063426    0.000115546    0.000474827
     30        6           0.000056202   -0.000156927   -0.000190539
     31        6           0.000064873    0.000318287    0.000081581
     32        6          -0.000130418   -0.000350653    0.000124074
     33        6           0.000055319   -0.000072776    0.000024211
     34        1          -0.000094986    0.000112254    0.000116948
     35        1           0.000087288   -0.000020192   -0.000152797
     36        1          -0.000071699   -0.000074195   -0.000080108
     37        1           0.000021722   -0.000022314   -0.000046261
     38       16          -0.000306829   -0.000263612   -0.000487051
     39        6           0.000177794    0.000152105   -0.000067660
     40        1           0.000023367   -0.000011515   -0.000039303
     41        1          -0.000052734    0.000101370    0.000046576
     42        1           0.000001902   -0.000003017   -0.000001575
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000487051 RMS     0.000141035

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001354593 RMS     0.000219595
 Search for a local minimum.
 Step number  64 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   45
                                                     48   49   50   51   52
                                                     53   54   55   56   57
                                                     58   59   60   61   62
                                                     63   64
 DE= -1.56D-04 DEPred=-1.63D-04 R= 9.58D-01
 TightC=F SS=  1.41D+00  RLast= 1.37D-01 DXNew= 8.4090D-02 4.0999D-01
 Trust test= 9.58D-01 RLast= 1.37D-01 DXMaxT set to 8.41D-02
 ITU=  1 -1 -1  1  1 -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1
 ITU= -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1
 ITU= -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1
 ITU=  1  0  1  0
     Eigenvalues ---    0.00004   0.00351   0.00577   0.00956   0.01015
     Eigenvalues ---    0.01373   0.01457   0.01626   0.01742   0.01762
     Eigenvalues ---    0.01791   0.01837   0.01856   0.01912   0.02109
     Eigenvalues ---    0.02211   0.02261   0.02325   0.02338   0.02419
     Eigenvalues ---    0.02477   0.02545   0.02571   0.02657   0.02691
     Eigenvalues ---    0.02779   0.02860   0.02887   0.02921   0.02958
     Eigenvalues ---    0.03074   0.03275   0.03515   0.04672   0.05650
     Eigenvalues ---    0.05699   0.07236   0.10486   0.10697   0.10740
     Eigenvalues ---    0.11130   0.11196   0.11247   0.11579   0.11635
     Eigenvalues ---    0.11855   0.12147   0.12228   0.12234   0.12388
     Eigenvalues ---    0.12470   0.12591   0.12721   0.13120   0.13618
     Eigenvalues ---    0.14524   0.15035   0.16822   0.17457   0.18527
     Eigenvalues ---    0.18630   0.18770   0.19097   0.19306   0.19339
     Eigenvalues ---    0.19490   0.19517   0.19694   0.20287   0.20780
     Eigenvalues ---    0.21782   0.22095   0.23433   0.24419   0.26199
     Eigenvalues ---    0.27896   0.28789   0.29976   0.30346   0.32138
     Eigenvalues ---    0.32802   0.33797   0.34174   0.34737   0.35745
     Eigenvalues ---    0.35993   0.36049   0.36101   0.36105   0.36157
     Eigenvalues ---    0.36194   0.36259   0.36295   0.36347   0.36432
     Eigenvalues ---    0.36505   0.37026   0.38853   0.39446   0.40078
     Eigenvalues ---    0.42243   0.42381   0.42534   0.42911   0.43385
     Eigenvalues ---    0.47283   0.47685   0.47779   0.47789   0.48012
     Eigenvalues ---    0.48435   0.51698   0.51726   0.51958   0.54377
     Eigenvalues ---    0.55434   0.65157   0.76732   0.86264   2.09663
 Eigenvalue     1 is   4.28D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42399  -0.42275  -0.40841  -0.39794  -0.39669
                          D93       D77       D76       D83       D89
   1                   -0.38235   0.04200   0.04146   0.03283  -0.03216
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    64   63   62   61   60   59   58   57   56   55
 RFO step:  Lambda=-4.39877000D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.46703   -0.40716    0.01025   -2.00000    0.86848
                  RFO-DIIS coefs:    0.58097    0.64669    0.24483   -0.15056   -0.26054
 Iteration  1 RMS(Cart)=  0.04327467 RMS(Int)=  0.00033898
 Iteration  2 RMS(Cart)=  0.00072410 RMS(Int)=  0.00000373
 Iteration  3 RMS(Cart)=  0.00000025 RMS(Int)=  0.00000373
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62813  -0.00004  -0.00013  -0.00001  -0.00015   2.62798
    R2        2.62666   0.00001   0.00019   0.00009   0.00029   2.62695
    R3        2.04942  -0.00000  -0.00001  -0.00000  -0.00001   2.04941
    R4        2.62472  -0.00000   0.00014   0.00007   0.00021   2.62493
    R5        2.04984  -0.00004  -0.00004  -0.00003  -0.00007   2.04977
    R6        2.63727   0.00005  -0.00018  -0.00008  -0.00026   2.63701
    R7        2.04862  -0.00002   0.00001  -0.00001   0.00000   2.04862
    R8        2.63176   0.00025  -0.00012   0.00017   0.00005   2.63181
    R9        2.89678   0.00033   0.00021   0.00009   0.00030   2.89708
   R10        2.62512  -0.00010  -0.00019  -0.00009  -0.00028   2.62484
   R11        4.06102   0.00011  -0.00057  -0.00013  -0.00070   4.06032
   R12        2.04667  -0.00005  -0.00037   0.00016  -0.00021   2.04646
   R13        4.02646   0.00031   0.00614  -0.00016   0.00598   4.03244
   R14        2.37326   0.00038   0.00067   0.00024   0.00091   2.37417
   R15        2.34805   0.00022  -0.00019   0.00007  -0.00012   2.34793
   R16        2.53352   0.00005   0.00047   0.00016   0.00063   2.53415
   R17        2.83435   0.00002  -0.00033   0.00005  -0.00028   2.83407
   R18        3.41345  -0.00025   0.00033   0.00108   0.00141   3.41486
   R19        2.64405   0.00005   0.00016   0.00008   0.00025   2.64430
   R20        2.64141   0.00009   0.00006   0.00004   0.00010   2.64150
   R21        2.62530  -0.00001  -0.00002  -0.00002  -0.00005   2.62525
   R22        2.05011   0.00001  -0.00005   0.00000  -0.00004   2.05006
   R23        2.62938   0.00004   0.00004   0.00004   0.00008   2.62946
   R24        2.04935  -0.00000   0.00002  -0.00000   0.00002   2.04937
   R25        2.63197   0.00001   0.00002   0.00005   0.00007   2.63203
   R26        2.05019   0.00001  -0.00000   0.00001   0.00000   2.05020
   R27        2.62777   0.00001  -0.00008  -0.00001  -0.00009   2.62767
   R28        2.05020   0.00000  -0.00000   0.00001   0.00001   2.05022
   R29        2.04979   0.00000  -0.00000   0.00000  -0.00000   2.04979
   R30        2.63437  -0.00003   0.00112  -0.00019   0.00092   2.63530
   R31        2.62374  -0.00020  -0.00149   0.00021  -0.00128   2.62246
   R32        2.04984  -0.00014   0.00000  -0.00013  -0.00013   2.04971
   R33        2.63371  -0.00024  -0.00162   0.00017  -0.00145   2.63227
   R34        3.36584  -0.00018  -0.00003  -0.00028  -0.00031   3.36553
   R35        2.62657   0.00014   0.00115  -0.00019   0.00097   2.62753
   R36        2.05040  -0.00009  -0.00019  -0.00005  -0.00024   2.05016
   R37        2.63515  -0.00008  -0.00110   0.00006  -0.00104   2.63411
   R38        2.05173   0.00001  -0.00003   0.00004   0.00001   2.05174
   R39        2.63969  -0.00004   0.00139  -0.00027   0.00112   2.64081
   R40        2.84344   0.00001  -0.00025   0.00009  -0.00016   2.84328
   R41        2.05233   0.00002   0.00011  -0.00001   0.00010   2.05243
   R42        2.06387  -0.00003  -0.00017   0.00002  -0.00015   2.06372
   R43        2.06899   0.00010  -0.00015   0.00011  -0.00004   2.06895
   R44        2.06643  -0.00000   0.00051  -0.00013   0.00039   2.06682
    A1        2.09122   0.00000   0.00011   0.00005   0.00016   2.09138
    A2        2.10432   0.00000   0.00009  -0.00009  -0.00000   2.10432
    A3        2.08764  -0.00001  -0.00020   0.00004  -0.00016   2.08748
    A4        2.09341   0.00004   0.00027   0.00007   0.00034   2.09375
    A5        2.09599  -0.00001  -0.00005  -0.00007  -0.00012   2.09587
    A6        2.09374  -0.00003  -0.00022   0.00000  -0.00022   2.09352
    A7        2.12003   0.00001  -0.00030  -0.00011  -0.00042   2.11961
    A8        2.10826  -0.00003   0.00002  -0.00007  -0.00005   2.10821
    A9        2.05488   0.00003   0.00028   0.00018   0.00047   2.05535
   A10        2.04609  -0.00008  -0.00010   0.00005  -0.00006   2.04603
   A11        2.08781  -0.00008   0.00066   0.00012   0.00078   2.08859
   A12        2.14864   0.00016  -0.00051  -0.00021  -0.00072   2.14792
   A13        2.13483   0.00001   0.00065   0.00006   0.00071   2.13554
   A14        2.11370   0.00020  -0.00152  -0.00005  -0.00157   2.11213
   A15        2.03464  -0.00021   0.00087  -0.00001   0.00086   2.03549
   A16        2.07994   0.00002  -0.00057  -0.00012  -0.00070   2.07924
   A17        2.09551   0.00020   0.00122   0.00044   0.00164   2.09715
   A18        2.10765  -0.00022  -0.00053  -0.00034  -0.00089   2.10676
   A19        2.04274  -0.00036  -0.00573  -0.00080  -0.00653   2.03621
   A20        2.00652  -0.00017  -0.00084  -0.00043  -0.00126   2.00525
   A21        2.04219   0.00039   0.00141   0.00051   0.00191   2.04411
   A22        2.23421  -0.00023  -0.00058  -0.00010  -0.00068   2.23352
   A23        2.20581  -0.00094  -0.00735   0.00020  -0.00715   2.19866
   A24        2.01299   0.00105   0.00252   0.00066   0.00317   2.01616
   A25        2.31543  -0.00100  -0.00270   0.00024  -0.00246   2.31296
   A26        1.95473  -0.00006   0.00020  -0.00090  -0.00070   1.95403
   A27        2.11585  -0.00038  -0.00092   0.00007  -0.00086   2.11499
   A28        2.09794   0.00041   0.00116   0.00012   0.00128   2.09922
   A29        2.06909  -0.00003  -0.00021  -0.00017  -0.00038   2.06871
   A30        2.10631   0.00005   0.00019   0.00011   0.00030   2.10661
   A31        2.08763  -0.00004  -0.00005  -0.00015  -0.00020   2.08743
   A32        2.08919  -0.00000  -0.00013   0.00004  -0.00009   2.08910
   A33        2.10770  -0.00004   0.00001   0.00010   0.00011   2.10781
   A34        2.07940   0.00011   0.00076  -0.00004   0.00072   2.08012
   A35        2.09607  -0.00007  -0.00077  -0.00007  -0.00084   2.09523
   A36        2.09948  -0.00002  -0.00005   0.00000  -0.00005   2.09943
   A37        2.08812  -0.00000  -0.00011   0.00000  -0.00010   2.08802
   A38        2.09558   0.00002   0.00016  -0.00000   0.00016   2.09574
   A39        2.09786   0.00003   0.00014   0.00001   0.00014   2.09800
   A40        2.08856  -0.00001  -0.00018   0.00001  -0.00017   2.08839
   A41        2.09675  -0.00002   0.00004  -0.00002   0.00002   2.09677
   A42        2.08578   0.00001  -0.00006  -0.00005  -0.00011   2.08567
   A43        2.09799  -0.00001   0.00002   0.00002   0.00004   2.09803
   A44        2.09940   0.00000   0.00005   0.00003   0.00007   2.09947
   A45        2.09359   0.00000  -0.00009   0.00006  -0.00003   2.09356
   A46        2.09747   0.00007  -0.00036   0.00029  -0.00007   2.09740
   A47        2.09191  -0.00007   0.00043  -0.00033   0.00010   2.09201
   A48        2.08219   0.00002   0.00038  -0.00024   0.00014   2.08233
   A49        2.14989  -0.00014  -0.00372   0.00022  -0.00350   2.14639
   A50        2.04987   0.00012   0.00337   0.00006   0.00342   2.05330
   A51        2.09666   0.00001  -0.00003   0.00023   0.00020   2.09686
   A52        2.09915  -0.00014  -0.00077  -0.00034  -0.00112   2.09804
   A53        2.08716   0.00013   0.00073   0.00011   0.00084   2.08800
   A54        2.11665  -0.00007  -0.00034  -0.00012  -0.00047   2.11619
   A55        2.07870   0.00006   0.00033   0.00009   0.00041   2.07911
   A56        2.08766   0.00001  -0.00006   0.00003  -0.00004   2.08762
   A57        2.05726   0.00000   0.00035   0.00002   0.00037   2.05763
   A58        2.11888   0.00023   0.00203  -0.00039   0.00163   2.12051
   A59        2.10705  -0.00023  -0.00236   0.00037  -0.00200   2.10505
   A60        2.11975   0.00003  -0.00027   0.00002  -0.00025   2.11950
   A61        2.07846  -0.00006   0.00035  -0.00011   0.00024   2.07870
   A62        2.08497   0.00002  -0.00007   0.00009   0.00002   2.08499
   A63        1.84064   0.00047  -0.00229   0.00041  -0.00188   1.83876
   A64        1.94203  -0.00004  -0.00002   0.00017   0.00014   1.94217
   A65        1.93436   0.00010   0.00168  -0.00045   0.00123   1.93558
   A66        1.93838  -0.00001  -0.00215   0.00043  -0.00172   1.93666
   A67        1.88408  -0.00003   0.00167  -0.00049   0.00117   1.88525
   A68        1.88946  -0.00000  -0.00165   0.00052  -0.00113   1.88833
   A69        1.87303  -0.00001   0.00055  -0.00020   0.00035   1.87338
    D1        0.01906   0.00000   0.00017  -0.00033  -0.00015   0.01890
    D2       -3.13332  -0.00001   0.00012  -0.00031  -0.00019  -3.13351
    D3       -3.12585   0.00000  -0.00044  -0.00033  -0.00076  -3.12661
    D4        0.00495  -0.00001  -0.00048  -0.00031  -0.00079   0.00416
    D5        0.00030  -0.00002  -0.00227   0.00013  -0.00214  -0.00184
    D6        3.12821   0.00003   0.00369  -0.00078   0.00292   3.13113
    D7       -3.13800  -0.00002  -0.00168   0.00014  -0.00154  -3.13955
    D8       -0.01010   0.00003   0.00428  -0.00077   0.00352  -0.00658
    D9       -0.00602   0.00004   0.00174   0.00034   0.00207  -0.00395
   D10        3.12944  -0.00004   0.00163  -0.00001   0.00162   3.13106
   D11       -3.13684   0.00006   0.00178   0.00032   0.00211  -3.13473
   D12       -0.00138  -0.00002   0.00167  -0.00003   0.00165   0.00027
   D13       -0.02561  -0.00006  -0.00144  -0.00014  -0.00158  -0.02719
   D14        3.07853  -0.00026   0.00001  -0.00136  -0.00134   3.07719
   D15        3.12194   0.00002  -0.00134   0.00020  -0.00114   3.12080
   D16       -0.05711  -0.00017   0.00012  -0.00102  -0.00090  -0.05801
   D17        0.04591   0.00004  -0.00073  -0.00005  -0.00077   0.04514
   D18       -3.08900   0.00000  -0.00074  -0.00046  -0.00119  -3.09019
   D19       -3.05681   0.00025  -0.00226   0.00120  -0.00106  -3.05787
   D20        0.09146   0.00021  -0.00227   0.00079  -0.00148   0.08998
   D21       -2.77642   0.00030   0.00109   0.00021   0.00130  -2.77512
   D22        0.34223  -0.00016   0.00039  -0.00053  -0.00014   0.34209
   D23        0.32542   0.00009   0.00264  -0.00107   0.00157   0.32699
   D24       -2.83912  -0.00037   0.00194  -0.00181   0.00013  -2.83899
   D25       -0.03387   0.00000   0.00259   0.00006   0.00264  -0.03123
   D26        3.12151  -0.00006  -0.00344   0.00097  -0.00247   3.11904
   D27        3.10133   0.00004   0.00259   0.00045   0.00304   3.10436
   D28       -0.02648  -0.00002  -0.00344   0.00136  -0.00207  -0.02855
   D29        2.56004   0.00078   0.01678   0.00125   0.01803   2.57806
   D30       -0.57525   0.00075   0.01677   0.00086   0.01763  -0.55761
   D31       -0.44637   0.00135  -0.02267   0.00003  -0.02264  -0.46901
   D32       -3.08323   0.00003   0.00254   0.00041   0.00295  -3.08027
   D33        0.06887   0.00028   0.00013   0.00098   0.00111   0.06997
   D34        2.25317   0.00018   0.00242   0.00132   0.00375   2.25691
   D35       -0.86141   0.00012   0.00118   0.00074   0.00191  -0.85950
   D36       -0.89675  -0.00002   0.00432   0.00088   0.00520  -0.89156
   D37        2.27185  -0.00008   0.00307   0.00029   0.00336   2.27522
   D38       -0.87518  -0.00075  -0.00265  -0.00194  -0.00460  -0.87977
   D39        2.27665  -0.00051  -0.00501  -0.00140  -0.00641   2.27024
   D40       -3.09476  -0.00007  -0.00199  -0.00063  -0.00262  -3.09738
   D41        0.03566  -0.00005  -0.00191  -0.00035  -0.00225   0.03341
   D42        0.02025  -0.00001  -0.00074  -0.00005  -0.00079   0.01946
   D43       -3.13251   0.00002  -0.00065   0.00023  -0.00043  -3.13294
   D44        3.10045   0.00006   0.00199   0.00058   0.00257   3.10302
   D45       -0.04658   0.00002   0.00022   0.00020   0.00043  -0.04615
   D46       -0.01484   0.00001   0.00079   0.00001   0.00079  -0.01405
   D47        3.12131  -0.00003  -0.00098  -0.00037  -0.00135   3.11996
   D48       -0.01341   0.00001   0.00005   0.00009   0.00015  -0.01327
   D49        3.12708   0.00002   0.00039   0.00020   0.00060   3.12768
   D50        3.13936  -0.00002  -0.00003  -0.00019  -0.00022   3.13914
   D51       -0.00334  -0.00001   0.00031  -0.00008   0.00023  -0.00310
   D52        0.00255   0.00000  -0.00015   0.00001  -0.00014   0.00240
   D53        3.13809  -0.00003  -0.00140  -0.00017  -0.00157   3.13652
   D54       -3.13355   0.00004   0.00163   0.00038   0.00201  -3.13154
   D55        0.00199   0.00001   0.00038   0.00020   0.00058   0.00257
   D56        0.00074  -0.00000   0.00059  -0.00008   0.00051   0.00125
   D57       -3.13450   0.00001   0.00067   0.00012   0.00079  -3.13370
   D58       -3.13974  -0.00002   0.00025  -0.00019   0.00006  -3.13969
   D59        0.00820  -0.00000   0.00033   0.00001   0.00034   0.00854
   D60        0.00465  -0.00000  -0.00054   0.00003  -0.00051   0.00414
   D61        3.13989  -0.00002  -0.00062  -0.00017  -0.00080   3.13909
   D62       -3.13086   0.00003   0.00071   0.00021   0.00092  -3.12994
   D63        0.00438   0.00001   0.00063   0.00001   0.00064   0.00502
   D64       -0.02130   0.00007   0.00055  -0.00122  -0.00067  -0.02197
   D65       -3.10828   0.00008  -0.00001  -0.00214  -0.00214  -3.11042
   D66       -3.14079  -0.00003   0.00166  -0.00219  -0.00053  -3.14133
   D67        0.05542  -0.00002   0.00111  -0.00311  -0.00201   0.05341
   D68        0.02058  -0.00001  -0.00065   0.00056  -0.00009   0.02049
   D69       -3.12184  -0.00005   0.00053   0.00025   0.00077  -3.12106
   D70        3.14014   0.00009  -0.00177   0.00154  -0.00023   3.13991
   D71       -0.00228   0.00005  -0.00059   0.00123   0.00064  -0.00164
   D72        0.00532  -0.00008  -0.00147   0.00100  -0.00047   0.00485
   D73        3.12507  -0.00006  -0.00556   0.00125  -0.00430   3.12077
   D74        3.09540  -0.00010  -0.00115   0.00188   0.00072   3.09612
   D75       -0.06803  -0.00008  -0.00523   0.00212  -0.00311  -0.07115
   D76       -0.53278  -0.00044  -0.03260   0.00016  -0.03244  -0.56522
   D77        2.66249  -0.00042  -0.03306  -0.00074  -0.03380   2.62869
   D78        0.01202   0.00003   0.00251  -0.00013   0.00239   0.01441
   D79        3.13318  -0.00001  -0.00202  -0.00012  -0.00215   3.13103
   D80       -3.10788   0.00002   0.00658  -0.00036   0.00623  -3.10165
   D81        0.01327  -0.00003   0.00205  -0.00036   0.00169   0.01497
   D82       -0.01291   0.00003  -0.00254  -0.00053  -0.00307  -0.01598
   D83        3.13069   0.00007  -0.00633   0.00158  -0.00476   3.12593
   D84       -3.13396   0.00007   0.00202  -0.00054   0.00148  -3.13248
   D85        0.00964   0.00012  -0.00178   0.00157  -0.00021   0.00943
   D86       -0.00341  -0.00004   0.00161   0.00032   0.00193  -0.00148
   D87        3.13900   0.00000   0.00043   0.00063   0.00106   3.14007
   D88        3.13619  -0.00009   0.00540  -0.00178   0.00360   3.13980
   D89       -0.00458  -0.00004   0.00422  -0.00147   0.00274  -0.00184
   D90       -0.17451  -0.00006   0.05293  -0.01278   0.04016  -0.13435
   D91        1.92214  -0.00006   0.05614  -0.01359   0.04255   1.96470
   D92       -2.28070  -0.00002   0.05652  -0.01385   0.04267  -2.23803
   D93        2.96914  -0.00001   0.04903  -0.01060   0.03842   3.00757
   D94       -1.21739  -0.00001   0.05223  -0.01141   0.04082  -1.17657
   D95        0.86295   0.00003   0.05262  -0.01167   0.04094   0.90389
         Item               Value     Threshold  Converged?
 Maximum Force            0.001355     0.000450     NO 
 RMS     Force            0.000220     0.000300     YES
 Maximum Displacement     0.153168     0.001800     NO 
 RMS     Displacement     0.043297     0.001200     NO 
 Predicted change in Energy=-1.674840D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.394006   -2.913628    2.192013
      2          6           0       -2.747256   -2.612538    2.301647
      3          6           0       -3.397713   -1.954515    1.265608
      4          6           0       -2.721717   -1.577920    0.104368
      5          6           0       -1.359262   -1.859393    0.040468
      6          6           0       -0.691284   -2.534442    1.054104
      7          1           0       -0.879615   -3.439353    2.988980
      8          1           0       -3.297888   -2.899801    3.190936
      9          1           0       -4.454403   -1.721851    1.332755
     10          1           0        0.364859   -2.757592    0.967330
     11         53           0       -0.180798   -1.249508   -1.649464
     12          6           0       -3.496933   -0.929840   -1.048598
     13          8           0       -2.934637   -1.001027   -2.169845
     14          8           0       -4.600688   -0.427919   -0.777418
     15          6           0        1.857422   -0.748345   -1.264869
     16          6           0        2.350589   -0.289991   -0.105119
     17          6           0        3.807491    0.065592   -0.118138
     18          6           0        4.255119    1.304352    0.354245
     19          6           0        4.747194   -0.831127   -0.634630
     20          6           0        5.600605    1.644058    0.289396
     21          1           0        3.541817    2.010332    0.766174
     22          6           0        6.095763   -0.493487   -0.693720
     23          1           0        4.414654   -1.802101   -0.984944
     24          6           0        6.527410    0.745957   -0.234413
     25          1           0        5.926848    2.614339    0.648791
     26          1           0        6.810297   -1.205171   -1.093738
     27          1           0        7.578677    1.009673   -0.277692
     28          6           0        0.031819    1.860544    0.163399
     29          6           0        0.130445    0.935784    1.202548
     30          6           0       -0.939254    0.780754    2.081173
     31          6           0       -2.093555    1.538202    1.916368
     32          6           0       -2.216665    2.450164    0.869392
     33          6           0       -1.133740    2.595396   -0.001856
     34          1           0        0.856219    1.992479   -0.529023
     35          1           0       -0.885829    0.051915    2.883008
     36          1           0       -2.921107    1.396900    2.604852
     37          1           0       -1.202727    3.297870   -0.827315
     38         16           0        1.602625   -0.015905    1.516887
     39          6           0       -3.470784    3.258174    0.674127
     40          1           0       -4.262593    2.930801    1.351243
     41          1           0       -3.283789    4.320731    0.860368
     42          1           0       -3.839256    3.166992   -0.351604
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390669   0.000000
     3  C    2.406858   1.389052   0.000000
     4  C    2.811618   2.428811   1.395448   0.000000
     5  C    2.396198   2.758022   2.380189   1.392693   0.000000
     6  C    1.390122   2.406135   2.775934   2.437128   1.389008
     7  H    1.084500   2.155024   3.393460   3.896057   3.379358
     8  H    2.150071   1.084689   2.147188   3.406794   3.842677
     9  H    3.394804   2.155558   1.084083   2.128815   3.356907
    10  H    2.148907   3.389204   3.858867   3.415155   2.153701
    11  I    4.358683   4.904675   4.398093   3.104843   2.148629
    12  C    4.342728   3.823301   2.532855   1.533068   2.572892
    13  O    5.005736   4.756713   3.595263   2.355882   2.846766
    14  O    5.027831   4.205760   2.819859   2.372885   3.636605
    15  C    5.216346   6.115416   5.956056   4.850930   3.644913
    16  C    5.116862   6.097112   6.139423   5.237455   4.030784
    17  C    6.424026   7.482810   7.609898   6.736556   5.515982
    18  C    7.285696   8.256371   8.367595   7.552892   6.452055
    19  C    7.073970   8.243903   8.438745   7.542443   6.229117
    20  C    8.562536   9.584078   9.740249   8.926165   7.795889
    21  H    7.116231   7.954939   8.007904   7.248821   6.286653
    22  C    8.383387   9.574006   9.803043   8.919691   7.614600
    23  H    6.713351   7.921581   8.131500   7.222510   5.864543
    24  C    9.056982  10.184818  10.394743   9.542616   8.310415
    25  H    9.302411  10.261202  10.402035   9.626480   8.571566
    26  H    9.001420  10.239928  10.503880   9.614244   8.273821
    27  H   10.099543  11.242700  11.473854  10.627310   9.392525
    28  C    5.379681   5.683646   5.247021   4.405506   3.973431
    29  C    4.256872   4.698912   4.561327   3.957213   3.373822
    30  C    3.723915   3.851223   3.767077   3.556442   3.363223
    31  C    4.514880   4.219527   3.784626   3.658982   3.949917
    32  C    5.585370   5.288084   4.577451   4.131077   4.471525
    33  C    5.935499   5.918796   5.237722   4.466489   4.460695
    34  H    6.044620   6.496454   6.074159   5.094169   4.479910
    35  H    3.087095   3.301848   3.598792   3.707787   3.457929
    36  H    4.591637   4.024644   3.640427   3.891238   4.429320
    37  H    6.909098   6.863593   6.065134   5.191214   5.232105
    38  S    4.222841   5.126384   5.368867   4.809889   3.788276
    39  C    6.686413   6.134947   5.246648   4.926818   5.572212
    40  H    6.564529   5.824786   4.962023   4.925197   5.752689
    41  H    7.594768   7.101787   6.289349   5.973403   6.524567
    42  H    7.030162   6.452532   5.388893   4.896018   5.618598
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144314   0.000000
     8  H    3.390269   2.485950   0.000000
     9  H    3.859925   4.297907   2.485544   0.000000
    10  H    1.082942   2.469937   4.287233   4.942832   0.000000
    11  I    3.036598   5.176768   5.989089   5.232632   3.069148
    12  C    3.855875   5.426790   4.679104   2.686052   4.724202
    13  O    4.216377   6.064818   5.698707   3.885548   4.879965
    14  O    4.803681   6.091049   4.853383   2.479615   5.755709
    15  C    3.881195   5.729584   7.145641   6.894527   3.353733
    16  C    3.954029   5.470481   7.041334   7.101101   3.343999
    17  C    5.326659   6.626295   8.380330   8.576650   4.582610
    18  C    6.300241   7.470614   9.097782   9.272064   5.657684
    19  C    5.943917   7.182923   9.145366   9.451634   5.048010
    20  C    7.591607   8.667300  10.404267  10.654629   6.873656
    21  H    6.217477   7.361319   8.761875   8.842497   5.732943
    22  C    7.299616   8.419995  10.446128  10.813024   6.381890
    23  H    5.546588   6.819235   8.838904   9.167243   4.596213
    24  C    8.033108   9.097863  11.025473  11.364256   7.189998
    25  H    8.394873   9.404872  11.043732  11.271235   7.739175
    26  H    7.915421   8.988599  11.108808  11.534656   6.942742
    27  H    9.095421  10.099886  12.067106  12.443865   8.232954
    28  C    4.542261   6.074828   6.550864   5.858936   4.699405
    29  C    3.569277   4.832534   5.515330   5.301020   3.708275
    30  C    3.479495   4.317057   4.510124   4.379433   3.932080
    31  C    4.392754   5.234520   4.771877   4.067205   5.039675
    32  C    5.216052   6.400529   5.931335   4.756878   5.813311
    33  C    5.256049   6.740021   6.713766   5.607728   5.642659
    34  H    5.039253   6.700319   7.418161   6.742787   5.004367
    35  H    3.173638   3.492881   3.824327   4.276009   3.623172
    36  H    4.778324   5.263515   4.352827   3.700788   5.544264
    37  H    6.149567   7.749755   7.677706   6.359002   6.507434
    38  S    3.437908   4.477563   5.927421   6.295375   3.057928
    39  C    6.436179   7.545168   6.654688   5.118783   7.140558
    40  H    6.535398   7.396323   6.189592   4.656641   7.342924
    41  H    7.331576   8.398211   7.587346   6.173028   7.964091
    42  H    6.662739   7.972626   7.046179   5.207327   7.383419
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.385259   0.000000
    13  O    2.813569   1.256359   0.000000
    14  O    4.579400   1.242473   2.245669   0.000000
    15  C    2.133874   5.361794   4.883304   6.484402   0.000000
    16  C    3.116664   5.957607   5.718591   6.985074   1.341015
    17  C    4.469999   7.430427   7.127654   8.448412   2.404215
    18  C    5.496764   8.188644   7.961055   9.094325   3.547400
    19  C    5.048766   8.255104   7.835578   9.357663   2.958857
    20  C    6.749557   9.548841   9.267939  10.464108   4.706458
    21  H    5.506335   7.841047   7.722237   8.638758   3.817410
    22  C    6.393765   9.609171   9.164315  10.696979   4.284238
    23  H    4.676016   7.959780   7.487175   9.121833   2.779963
    24  C    7.140329  10.196011   9.814692  11.203008   5.010345
    25  H    7.583840  10.210288   9.977049  11.050720   5.615155
    26  H    7.013287  10.311005   9.806294  11.441798   4.976840
    27  H    8.197262  11.270543  10.869817  12.274091   6.066127
    28  C    3.606121   4.659106   4.736294   5.251887   3.489854
    29  C    3.606431   4.658979   4.951666   5.306936   3.450635
    30  C    4.314496   4.389001   5.022694   4.799847   4.621206
    31  C    4.913769   4.105086   4.883875   4.172269   5.564062
    32  C    4.917008   4.091723   4.654370   4.083982   5.602117
    33  C    4.290222   4.371229   4.569209   4.664939   4.660779
    34  H    3.583472   5.268761   5.101369   5.974768   3.009318
    35  H    4.768026   4.820709   5.553163   5.237283   5.036936
    36  H    5.710690   4.369553   5.343030   4.194127   6.512385
    37  H    4.732750   4.815172   4.825186   5.042830   5.091937
    38  S    3.837728   5.781218   5.928676   6.626815   2.887829
    39  C    6.045022   4.528568   5.149410   4.119581   6.942743
    40  H    6.568127   4.609775   5.442500   3.990803   7.604916
    41  H    6.852400   5.590892   6.133939   5.192902   7.526235
    42  H    5.879986   4.169775   4.636456   3.699254   6.972522
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499723   0.000000
    18  C    2.525902   1.399301   0.000000
    19  C    2.513349   1.397823   2.404221   0.000000
    20  C    3.802471   2.423406   1.389222   2.776449   0.000000
    21  H    2.733068   2.152813   1.084847   3.389553   2.144780
    22  C    3.796602   2.424882   2.778205   1.391449   2.404329
    23  H    2.705722   2.146689   3.386580   1.084478   3.860884
    24  C    4.305314   2.806132   2.412804   2.411749   1.392813
    25  H    4.668312   3.402348   2.144179   3.861345   1.084917
    26  H    4.658746   3.403451   3.863068   2.146411   3.390357
    27  H    5.389973   3.890835   3.395911   3.396063   2.153323
    28  C    3.173894   4.190085   4.264040   5.487869   5.574417
    29  C    2.853341   4.002762   4.227103   5.273667   5.590898
    30  C    4.092608   5.280153   5.498905   6.504571   6.835606
    31  C    5.213360   6.413278   6.542215   7.675751   7.865008
    32  C    5.414603   6.553766   6.592591   7.843741   7.880096
    33  C    4.525116   5.552404   5.552783   6.835704   6.807442
    34  H    2.760889   3.548482   3.578576   4.808699   4.827049
    35  H    4.418168   5.570845   5.864520   6.699588   7.164884
    36  H    6.162818   7.379776   7.521438   8.617493   8.834139
    37  H    5.101017   6.004401   5.929442   7.244812   7.089955
    38  S    1.807064   2.746158   3.182852   3.896399   4.499562
    39  C    6.861857   7.987086   7.975545   9.272022   9.221902
    40  H    7.498579   8.688772   8.728733   9.963537  10.003295
    41  H    7.344191   8.327661   8.135714   9.657813   9.296400
    42  H    7.094059   8.255054   8.335860   9.475874   9.583381
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863035   0.000000
    23  H    4.285196   2.150211   0.000000
    24  C    3.393166   1.390505   3.394058   0.000000
    25  H    2.463123   3.389609   4.945782   2.152109   0.000000
    26  H    4.947898   1.084927   2.471288   2.150667   4.290169
    27  H    4.288031   2.152116   4.291540   1.084704   2.482310
    28  C    3.564529   6.561062   5.826054   6.602519   5.962817
    29  C    3.603129   6.420566   5.534942   6.559119   6.059908
    30  C    4.829191   7.669106   6.688539   7.817558   7.249628
    31  C    5.770899   8.832058   7.869690   8.920456   8.190952
    32  C    5.776177   8.955716   8.092880   8.976722   8.148155
    33  C    4.774202   7.892122   7.147665   7.884651   7.090529
    34  H    2.981659   5.801722   5.221988   5.814036   5.242636
    35  H    5.283980   7.863401   6.818618   8.071934   7.613824
    36  H    6.747328   9.785607   8.771182   9.887347   9.143011
    37  H    5.167946   8.225582   7.588776   8.162034   7.312793
    38  S    2.903391   5.030225   4.166193   5.282139   5.135240
    39  C    7.123353  10.366522   9.515200  10.348940   9.419695
    40  H    7.880254  11.099693  10.156415  11.122590  10.218528
    41  H    7.206644  10.656824  10.008011  10.499389   9.369759
    42  H    7.554306  10.593430   9.655053  10.646262   9.832752
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482313   0.000000
    28  C    7.544983   7.607471   0.000000
    29  C    7.380856   7.594256   1.394539   0.000000
    30  C    8.606945   8.841482   2.405574   1.392937   0.000000
    31  C    9.791089   9.932035   2.773809   2.412183   1.390431
    32  C    9.934857   9.966922   2.429353   2.813053   2.426339
    33  C    8.873795   8.859842   1.387747   2.408955   2.769433
    34  H    6.781955   6.798567   1.084662   2.154459   3.391921
    35  H    8.753578   9.085989   3.392564   2.153598   1.084896
    36  H   10.730823  10.895158   3.859460   3.389846   2.140471
    37  H    9.195483   9.091258   2.138112   3.387794   3.855463
    38  S    5.945550   6.323411   2.796502   1.780964   2.722909
    39  C   11.346692  11.316020   3.805580   4.317589   3.811303
    40  H   12.070340  12.106190   4.582401   4.827110   4.024933
    41  H   11.672390  11.412776   4.187068   4.819954   4.417991
    42  H   11.536011  11.620184   4.117919   4.811674   4.474656
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393912   0.000000
    33  C    2.391336   1.397459   0.000000
    34  H    3.858429   3.407001   2.145076   0.000000
    35  H    2.145238   3.402554   3.853984   4.294471   0.000000
    36  H    1.085734   2.148820   3.380237   4.944096   2.455344
    37  H    3.379024   2.150695   1.086100   2.456071   4.939954
    38  S    4.029464   4.592137   4.075925   2.962512   2.839593
    39  C    2.529471   1.504601   2.521508   4.666102   4.673461
    40  H    2.638830   2.156158   3.425361   5.533362   4.694340
    41  H    3.205349   2.153569   2.888412   4.948822   5.297554
    42  H    3.293042   2.153480   2.787268   4.843392   5.374863
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283257   0.000000
    38  S    4.862493   4.934207   0.000000
    39  C    2.737550   2.720292   6.096664   0.000000
    40  H    2.392482   3.774075   6.565920   1.092072   0.000000
    41  H    3.423967   2.867985   6.566162   1.094842   1.769441
    42  H    3.566069   2.682297   6.575421   1.093714   1.770505
                   41         42
    41  H    0.000000
    42  H    1.763103   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.837752   -1.251330    3.025018
      2          6           0       -3.157833   -0.841746    2.871431
      3          6           0       -3.687632   -0.671012    1.598785
      4          6           0       -2.921252   -0.897411    0.454810
      5          6           0       -1.592303   -1.269752    0.641495
      6          6           0       -1.045696   -1.466849    1.903128
      7          1           0       -1.418219   -1.401072    4.013810
      8          1           0       -3.777364   -0.665113    3.744089
      9          1           0       -4.717761   -0.361583    1.463420
     10          1           0       -0.014197   -1.776479    2.016718
     11         53           0       -0.277330   -1.557241   -1.033260
     12          6           0       -3.570297   -0.779111   -0.929041
     13          8           0       -2.963664   -1.379836   -1.850759
     14          8           0       -4.630263   -0.135257   -1.004294
     15          6           0        1.779488   -1.077057   -0.729376
     16          6           0        2.258592   -0.185186    0.150025
     17          6           0        3.742635    0.027557    0.110940
     18          6           0        4.288245    1.313506    0.029165
     19          6           0        4.612100   -1.066849    0.125632
     20          6           0        5.662518    1.496577   -0.059133
     21          1           0        3.629817    2.175681    0.024678
     22          6           0        5.988948   -0.883270    0.043662
     23          1           0        4.201667   -2.067177    0.209189
     24          6           0        6.519385    0.398557   -0.051516
     25          1           0        6.066179    2.500756   -0.134821
     26          1           0        6.647446   -1.745322    0.061412
     27          1           0        7.592612    0.543360   -0.113150
     28          6           0        0.156227    2.012159   -0.758454
     29          6           0        0.110794    1.642117    0.585326
     30          6           0       -1.010822    1.967347    1.344586
     31          6           0       -2.074087    2.648793    0.762867
     32          6           0       -2.053882    3.005587   -0.584456
     33          6           0       -0.920464    2.673994   -1.331651
     34          1           0        1.022633    1.765833   -1.362734
     35          1           0       -1.069943    1.669717    2.386181
     36          1           0       -2.944370    2.885217    1.367458
     37          1           0       -0.878288    2.938624   -2.384174
     38         16           0        1.463199    0.832169    1.414073
     39          6           0       -3.209793    3.725411   -1.224415
     40          1           0       -4.062612    3.788196   -0.545167
     41          1           0       -2.926796    4.744393   -1.507730
     42          1           0       -3.534817    3.212572   -2.134122
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2629819           0.1130088           0.1016453
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3362.9291900894 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3362.8921651441 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3362.8867635300 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.14D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.77D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999786   -0.020616   -0.000813    0.001555 Ang=  -2.37 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38213283.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.20D-14 for    404.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.55D-15 for   1983    294.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.20D-14 for    404.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.52D-13 for   3061   2555.
 Error on total polarization charges =  0.06439
 SCF Done:  E(RwB97XD) =  -8316.25181490     A.U. after   16 cycles
            NFock= 16  Conv=0.37D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.39
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000017826   -0.000006726   -0.000021043
      2        6           0.000033469   -0.000049537   -0.000011812
      3        6           0.000012465    0.000098874    0.000009510
      4        6           0.000006705    0.000028194   -0.000011550
      5        6          -0.000057942    0.000008174    0.000124562
      6        6          -0.000015399   -0.000043245   -0.000121439
      7        1          -0.000003684    0.000000925   -0.000000412
      8        1           0.000000213    0.000013303   -0.000003081
      9        1           0.000006377    0.000001260    0.000007360
     10        1          -0.000074932   -0.000027021   -0.000027091
     11       53          -0.000002038   -0.000036679    0.000178034
     12        6          -0.000062616   -0.000108464    0.000027265
     13        8          -0.000036502    0.000017869    0.000007203
     14        8           0.000006695   -0.000024345   -0.000138515
     15        6          -0.000030018   -0.000054589    0.000006217
     16        6           0.000191972    0.000274579    0.000107301
     17        6           0.000009182   -0.000031277   -0.000016720
     18        6          -0.000023231    0.000010740    0.000010550
     19        6          -0.000016821    0.000003632   -0.000023740
     20        6           0.000005087   -0.000003917    0.000004246
     21        1           0.000005961    0.000001361    0.000008413
     22        6           0.000005287    0.000000051   -0.000006885
     23        1           0.000015698   -0.000010776    0.000001645
     24        6          -0.000010424    0.000004979    0.000008921
     25        1          -0.000000283    0.000008807    0.000000802
     26        1          -0.000002894   -0.000000371    0.000001438
     27        1           0.000001283    0.000001557    0.000001367
     28        6           0.000047978   -0.000002594    0.000015592
     29        6           0.000059786    0.000173083    0.000012818
     30        6           0.000018064    0.000005952    0.000005120
     31        6           0.000011514    0.000035014    0.000078313
     32        6           0.000006595   -0.000057299    0.000004828
     33        6          -0.000035805   -0.000027270   -0.000030014
     34        1          -0.000019772   -0.000034402   -0.000032281
     35        1           0.000002976   -0.000000428   -0.000014580
     36        1          -0.000006905   -0.000026784   -0.000027891
     37        1           0.000012934   -0.000018250   -0.000007708
     38       16          -0.000051116   -0.000193242   -0.000093710
     39        6           0.000058125   -0.000004709   -0.000064454
     40        1           0.000003704    0.000007257    0.000022349
     41        1          -0.000036844    0.000006419    0.000000933
     42        1          -0.000017019    0.000059895    0.000008136
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000274579 RMS     0.000054830

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001176608 RMS     0.000120178
 Search for a local minimum.
 Step number  65 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   21
                                                     27   39   40   41   44
                                                     45   46   48   49   50
                                                     51   52   53   54   55
                                                     56   57   58   59   60
                                                     61   62   63   64   65
 DE=  1.90D-05 DEPred=-1.67D-05 R=-1.13D+00
 Trust test=-1.13D+00 RLast= 1.18D-01 DXMaxT set to 5.00D-02
 ITU= -1  1 -1 -1  1  1 -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1
 ITU=  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0
 ITU=  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0
 ITU= -1  1  0  1  0
     Eigenvalues ---    0.00000   0.00016   0.00277   0.00500   0.00704
     Eigenvalues ---    0.00942   0.01067   0.01450   0.01546   0.01717
     Eigenvalues ---    0.01758   0.01791   0.01808   0.01881   0.01899
     Eigenvalues ---    0.02091   0.02131   0.02197   0.02259   0.02336
     Eigenvalues ---    0.02400   0.02456   0.02536   0.02545   0.02679
     Eigenvalues ---    0.02728   0.02804   0.02847   0.02896   0.02929
     Eigenvalues ---    0.02946   0.02969   0.03312   0.04573   0.05710
     Eigenvalues ---    0.05974   0.06839   0.09076   0.10498   0.10694
     Eigenvalues ---    0.10776   0.11054   0.11178   0.11229   0.11497
     Eigenvalues ---    0.11671   0.11768   0.12030   0.12157   0.12226
     Eigenvalues ---    0.12242   0.12338   0.12472   0.12624   0.12992
     Eigenvalues ---    0.13589   0.14396   0.15643   0.17073   0.18092
     Eigenvalues ---    0.18367   0.18523   0.18745   0.19242   0.19326
     Eigenvalues ---    0.19398   0.19466   0.19535   0.20096   0.20497
     Eigenvalues ---    0.21014   0.22038   0.23689   0.24207   0.26001
     Eigenvalues ---    0.27114   0.28209   0.29003   0.29568   0.31593
     Eigenvalues ---    0.32537   0.33231   0.34041   0.34623   0.35660
     Eigenvalues ---    0.35709   0.35898   0.36072   0.36104   0.36109
     Eigenvalues ---    0.36163   0.36221   0.36263   0.36308   0.36340
     Eigenvalues ---    0.36451   0.36486   0.38742   0.39095   0.40099
     Eigenvalues ---    0.41807   0.42450   0.42546   0.42668   0.43217
     Eigenvalues ---    0.44822   0.47352   0.47718   0.47845   0.47976
     Eigenvalues ---    0.48069   0.48548   0.51668   0.51821   0.51999
     Eigenvalues ---    0.55446   0.60439   0.74975   0.83941   2.08643
 Eigenvalue     1 is   3.36D-07 Eigenvector:
                          D92       D91       D90       D95       D94
   1                   -0.41955  -0.41832  -0.40432  -0.39601  -0.39478
                          D93       D31       D76       D23       D24
   1                   -0.38078   0.06795   0.04694   0.04209   0.04090
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    65   64   63   62   61   60   59   58   57   56
 RFO step:  Lambda=-4.62941337D-05.
 DIIS inversion failure, remove point  10.
 RFO-DIIS uses    9 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did     6 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.13811    0.47729    0.00000    0.00000    0.38459
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.08195900 RMS(Int)=  0.00132070
 Iteration  2 RMS(Cart)=  0.00393401 RMS(Int)=  0.00002688
 Iteration  3 RMS(Cart)=  0.00000775 RMS(Int)=  0.00002681
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002681
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62798  -0.00001   0.00011   0.00024   0.00034   2.62832
    R2        2.62695  -0.00002  -0.00021   0.00042   0.00021   2.62716
    R3        2.04941  -0.00000   0.00001  -0.00019  -0.00018   2.04922
    R4        2.62493   0.00002  -0.00011   0.00009  -0.00003   2.62490
    R5        2.04977  -0.00001   0.00004  -0.00023  -0.00019   2.04957
    R6        2.63701  -0.00003   0.00015  -0.00013   0.00002   2.63703
    R7        2.04862  -0.00001   0.00002  -0.00005  -0.00003   2.04859
    R8        2.63181   0.00003  -0.00015   0.00136   0.00122   2.63303
    R9        2.89708   0.00007  -0.00024  -0.00052  -0.00075   2.89632
   R10        2.62484  -0.00014   0.00020   0.00111   0.00132   2.62617
   R11        4.06032   0.00001   0.00062   0.00465   0.00528   4.06560
   R12        2.04646  -0.00006  -0.00005   0.00142   0.00137   2.04783
   R13        4.03244   0.00022  -0.00410  -0.01220  -0.01629   4.01614
   R14        2.37417  -0.00003  -0.00045   0.00080   0.00035   2.37453
   R15        2.34793  -0.00004   0.00001   0.00026   0.00027   2.34820
   R16        2.53415   0.00013  -0.00055   0.00081   0.00026   2.53441
   R17        2.83407  -0.00002   0.00022  -0.00053  -0.00031   2.83375
   R18        3.41486  -0.00012  -0.00126   0.00834   0.00709   3.42194
   R19        2.64430   0.00001  -0.00014   0.00014   0.00001   2.64430
   R20        2.64150   0.00001  -0.00001   0.00225   0.00223   2.64374
   R21        2.62525  -0.00001   0.00006   0.00090   0.00096   2.62621
   R22        2.05006   0.00000   0.00001  -0.00065  -0.00064   2.04943
   R23        2.62946   0.00001  -0.00008  -0.00085  -0.00093   2.62853
   R24        2.04937   0.00000  -0.00000  -0.00017  -0.00017   2.04920
   R25        2.63203  -0.00001  -0.00007  -0.00042  -0.00049   2.63154
   R26        2.05020   0.00001  -0.00001   0.00019   0.00019   2.05038
   R27        2.62767   0.00001   0.00006   0.00064   0.00070   2.62837
   R28        2.05022  -0.00000  -0.00001   0.00020   0.00019   2.05041
   R29        2.04979   0.00000  -0.00000   0.00002   0.00002   2.04981
   R30        2.63530  -0.00003  -0.00052   0.00278   0.00226   2.63756
   R31        2.62246  -0.00001   0.00068  -0.00252  -0.00184   2.62062
   R32        2.04971   0.00000   0.00009  -0.00207  -0.00199   2.04773
   R33        2.63227  -0.00002   0.00078  -0.00273  -0.00195   2.63032
   R34        3.36553  -0.00003  -0.00001   0.00148   0.00148   3.36701
   R35        2.62753  -0.00001  -0.00054   0.00398   0.00343   2.63096
   R36        2.05016  -0.00001   0.00008  -0.00116  -0.00108   2.04908
   R37        2.63411   0.00003   0.00066  -0.00423  -0.00357   2.63054
   R38        2.05174  -0.00001   0.00000   0.00060   0.00060   2.05234
   R39        2.64081   0.00001  -0.00060   0.00293   0.00233   2.64315
   R40        2.84328   0.00003   0.00010   0.00141   0.00151   2.84479
   R41        2.05243  -0.00001  -0.00003   0.00088   0.00085   2.05328
   R42        2.06372   0.00001   0.00008   0.00114   0.00121   2.06493
   R43        2.06895   0.00000   0.00002  -0.00212  -0.00211   2.06684
   R44        2.06682  -0.00001  -0.00019   0.00127   0.00108   2.06790
    A1        2.09138  -0.00000  -0.00010   0.00050   0.00040   2.09178
    A2        2.10432   0.00000   0.00003  -0.00057  -0.00054   2.10378
    A3        2.08748   0.00000   0.00007   0.00008   0.00015   2.08763
    A4        2.09375   0.00001  -0.00010   0.00045   0.00033   2.09408
    A5        2.09587  -0.00000   0.00007  -0.00019  -0.00011   2.09576
    A6        2.09352  -0.00001   0.00003  -0.00024  -0.00020   2.09332
    A7        2.11961  -0.00003   0.00012  -0.00178  -0.00166   2.11795
    A8        2.10821   0.00001   0.00006  -0.00037  -0.00031   2.10790
    A9        2.05535   0.00002  -0.00018   0.00214   0.00196   2.05731
   A10        2.04603  -0.00003   0.00002   0.00331   0.00333   2.04937
   A11        2.08859   0.00006  -0.00014   0.00081   0.00066   2.08925
   A12        2.14792  -0.00003   0.00012  -0.00432  -0.00421   2.14371
   A13        2.13554   0.00006  -0.00028  -0.00293  -0.00325   2.13229
   A14        2.11213  -0.00010   0.00056  -0.00782  -0.00732   2.10481
   A15        2.03549   0.00004  -0.00027   0.01085   0.01052   2.04601
   A16        2.07924  -0.00002   0.00028   0.00085   0.00113   2.08037
   A17        2.09715   0.00002  -0.00089   0.00360   0.00271   2.09986
   A18        2.10676  -0.00001   0.00060  -0.00442  -0.00382   2.10294
   A19        2.03621   0.00118   0.00524   0.02406   0.02930   2.06551
   A20        2.00525  -0.00004   0.00051  -0.00427  -0.00376   2.00150
   A21        2.04411   0.00016  -0.00100   0.00515   0.00415   2.04825
   A22        2.23352  -0.00012   0.00050  -0.00095  -0.00046   2.23306
   A23        2.19866   0.00102   0.00483   0.00391   0.00874   2.20740
   A24        2.01616  -0.00018  -0.00151   0.00532   0.00381   2.01997
   A25        2.31296   0.00023   0.00128  -0.00825  -0.00697   2.30599
   A26        1.95403  -0.00005   0.00022   0.00293   0.00316   1.95719
   A27        2.11499  -0.00007   0.00028   0.00903   0.00931   2.12430
   A28        2.09922   0.00005  -0.00048  -0.00567  -0.00615   2.09307
   A29        2.06871   0.00001   0.00018  -0.00334  -0.00316   2.06555
   A30        2.10661   0.00000  -0.00014   0.00120   0.00105   2.10766
   A31        2.08743   0.00001   0.00016  -0.00034  -0.00018   2.08724
   A32        2.08910  -0.00001  -0.00002  -0.00080  -0.00083   2.08827
   A33        2.10781  -0.00002  -0.00007   0.00253   0.00246   2.11027
   A34        2.08012   0.00003  -0.00019  -0.00114  -0.00134   2.07878
   A35        2.09523  -0.00001   0.00026  -0.00142  -0.00116   2.09408
   A36        2.09943  -0.00001   0.00003   0.00107   0.00110   2.10053
   A37        2.08802   0.00000   0.00000  -0.00074  -0.00074   2.08728
   A38        2.09574   0.00001  -0.00003  -0.00033  -0.00036   2.09538
   A39        2.09800   0.00000  -0.00004  -0.00021  -0.00025   2.09775
   A40        2.08839  -0.00000   0.00002   0.00011   0.00014   2.08852
   A41        2.09677  -0.00000   0.00002   0.00009   0.00011   2.09688
   A42        2.08567   0.00001   0.00004  -0.00124  -0.00120   2.08447
   A43        2.09803  -0.00001  -0.00001   0.00065   0.00064   2.09867
   A44        2.09947  -0.00000  -0.00003   0.00056   0.00053   2.10000
   A45        2.09356  -0.00002  -0.00005  -0.00034  -0.00042   2.09314
   A46        2.09740   0.00001  -0.00001   0.00510   0.00499   2.10238
   A47        2.09201   0.00001   0.00006  -0.00430  -0.00435   2.08766
   A48        2.08233   0.00004  -0.00006  -0.00336  -0.00341   2.07892
   A49        2.14639  -0.00001   0.00249   0.00540   0.00783   2.15422
   A50        2.05330  -0.00003  -0.00253  -0.00258  -0.00516   2.04813
   A51        2.09686  -0.00000  -0.00008   0.00404   0.00396   2.10082
   A52        2.09804  -0.00001   0.00055  -0.00361  -0.00311   2.09493
   A53        2.08800   0.00001  -0.00045  -0.00011  -0.00061   2.08739
   A54        2.11619  -0.00002   0.00028  -0.00148  -0.00119   2.11500
   A55        2.07911   0.00001  -0.00018   0.00018  -0.00004   2.07907
   A56        2.08762   0.00002  -0.00005   0.00153   0.00144   2.08906
   A57        2.05763   0.00001  -0.00034  -0.00179  -0.00215   2.05548
   A58        2.12051   0.00001  -0.00032   0.00980   0.00942   2.12992
   A59        2.10505  -0.00001   0.00066  -0.00801  -0.00742   2.09763
   A60        2.11950   0.00000   0.00029   0.00294   0.00326   2.12276
   A61        2.07870  -0.00002  -0.00025  -0.00060  -0.00090   2.07780
   A62        2.08499   0.00002  -0.00004  -0.00235  -0.00244   2.08255
   A63        1.83876   0.00001   0.00210  -0.00210  -0.00000   1.83876
   A64        1.94217  -0.00003  -0.00018  -0.00655  -0.00672   1.93545
   A65        1.93558   0.00003  -0.00017   0.00268   0.00251   1.93809
   A66        1.93666   0.00008   0.00038   0.00376   0.00414   1.94080
   A67        1.88525  -0.00003  -0.00051   0.00530   0.00480   1.89005
   A68        1.88833  -0.00000   0.00016  -0.00144  -0.00127   1.88706
   A69        1.87338  -0.00005   0.00031  -0.00369  -0.00338   1.87000
    D1        0.01890   0.00003   0.00079  -0.00816  -0.00739   0.01152
    D2       -3.13351   0.00001   0.00071  -0.00578  -0.00508  -3.13860
    D3       -3.12661   0.00003   0.00065  -0.00545  -0.00480  -3.13142
    D4        0.00416   0.00000   0.00057  -0.00308  -0.00250   0.00166
    D5       -0.00184   0.00001   0.00031  -0.00014   0.00018  -0.00166
    D6        3.13113   0.00001  -0.00101   0.00370   0.00272   3.13384
    D7       -3.13955   0.00001   0.00044  -0.00282  -0.00238   3.14126
    D8       -0.00658   0.00001  -0.00087   0.00102   0.00016  -0.00642
    D9       -0.00395  -0.00000  -0.00072   0.00786   0.00712   0.00318
   D10        3.13106  -0.00005  -0.00091   0.00582   0.00491   3.13597
   D11       -3.13473   0.00002  -0.00065   0.00548   0.00482  -3.12991
   D12        0.00027  -0.00002  -0.00084   0.00344   0.00261   0.00288
   D13       -0.02719  -0.00005  -0.00044   0.00078   0.00037  -0.02683
   D14        3.07719  -0.00012  -0.00045  -0.00536  -0.00578   3.07140
   D15        3.12080  -0.00001  -0.00026   0.00277   0.00253   3.12332
   D16       -0.05801  -0.00007  -0.00027  -0.00337  -0.00363  -0.06164
   D17        0.04514   0.00009   0.00157  -0.00947  -0.00790   0.03723
   D18       -3.09019   0.00001   0.00184  -0.02914  -0.02722  -3.11741
   D19       -3.05787   0.00016   0.00159  -0.00323  -0.00166  -3.05953
   D20        0.08998   0.00007   0.00185  -0.02290  -0.02098   0.06900
   D21       -2.77512   0.00003   0.00361   0.05911   0.06271  -2.71241
   D22        0.34209  -0.00001   0.00405   0.05607   0.06011   0.40220
   D23        0.32699  -0.00003   0.00360   0.05277   0.05638   0.38337
   D24       -2.83899  -0.00008   0.00404   0.04973   0.05379  -2.78520
   D25       -0.03123  -0.00007  -0.00153   0.00928   0.00774  -0.02349
   D26        3.11904  -0.00008  -0.00019   0.00538   0.00516   3.12420
   D27        3.10436   0.00001  -0.00178   0.02808   0.02638   3.13074
   D28       -0.02855   0.00001  -0.00044   0.02418   0.02380  -0.00475
   D29        2.57806   0.00012  -0.01403  -0.01011  -0.02411   2.55396
   D30       -0.55761   0.00004  -0.01378  -0.02865  -0.04245  -0.60007
   D31       -0.46901  -0.00010   0.01636   0.04448   0.06084  -0.40817
   D32       -3.08027  -0.00005  -0.00012  -0.00514  -0.00526  -3.08553
   D33        0.06997  -0.00006   0.00102  -0.00539  -0.00437   0.06560
   D34        2.25691   0.00001  -0.00033   0.04473   0.04441   2.30132
   D35       -0.85950   0.00004   0.00063   0.04362   0.04425  -0.81524
   D36       -0.89156   0.00002  -0.00123   0.04488   0.04365  -0.84791
   D37        2.27522   0.00004  -0.00028   0.04377   0.04349   2.31871
   D38       -0.87977  -0.00023   0.00280  -0.02959  -0.02678  -0.90655
   D39        2.27024  -0.00024   0.00393  -0.02985  -0.02592   2.24432
   D40       -3.09738   0.00002   0.00121  -0.00189  -0.00068  -3.09806
   D41        0.03341   0.00002   0.00101   0.00402   0.00504   0.03844
   D42        0.01946  -0.00000   0.00027  -0.00084  -0.00057   0.01888
   D43       -3.13294  -0.00000   0.00006   0.00508   0.00514  -3.12779
   D44        3.10302  -0.00002  -0.00129  -0.00017  -0.00146   3.10156
   D45       -0.04615  -0.00002  -0.00038  -0.00488  -0.00526  -0.05142
   D46       -0.01405  -0.00000  -0.00036  -0.00143  -0.00179  -0.01584
   D47        3.11996   0.00001   0.00055  -0.00614  -0.00559   3.11437
   D48       -0.01327   0.00000   0.00001   0.00238   0.00239  -0.01088
   D49        3.12768  -0.00000  -0.00027   0.00425   0.00397   3.13165
   D50        3.13914   0.00000   0.00021  -0.00355  -0.00333   3.13580
   D51       -0.00310  -0.00000  -0.00007  -0.00168  -0.00175  -0.00485
   D52        0.00240   0.00000   0.00018   0.00214   0.00232   0.00473
   D53        3.13652   0.00001   0.00072   0.00021   0.00093   3.13745
   D54       -3.13154  -0.00000  -0.00073   0.00689   0.00616  -3.12538
   D55        0.00257  -0.00000  -0.00020   0.00496   0.00477   0.00734
   D56        0.00125  -0.00000  -0.00019  -0.00171  -0.00190  -0.00064
   D57       -3.13370  -0.00000  -0.00040   0.00183   0.00144  -3.13227
   D58       -3.13969   0.00000   0.00009  -0.00358  -0.00349   3.14001
   D59        0.00854   0.00000  -0.00011  -0.00004  -0.00016   0.00838
   D60        0.00414  -0.00000   0.00010  -0.00054  -0.00045   0.00369
   D61        3.13909   0.00000   0.00030  -0.00408  -0.00378   3.13531
   D62       -3.12994  -0.00000  -0.00044   0.00139   0.00095  -3.12898
   D63        0.00502  -0.00000  -0.00023  -0.00215  -0.00238   0.00264
   D64       -0.02197   0.00001   0.00157  -0.00027   0.00131  -0.02066
   D65       -3.11042   0.00001   0.00399   0.01229   0.01635  -3.09407
   D66       -3.14133   0.00003   0.00146  -0.02418  -0.02281   3.11905
   D67        0.05341   0.00003   0.00388  -0.01162  -0.00777   0.04564
   D68        0.02049   0.00002  -0.00018  -0.00183  -0.00201   0.01847
   D69       -3.12106   0.00000  -0.00055  -0.01498  -0.01556  -3.13663
   D70        3.13991  -0.00000  -0.00007   0.02213   0.02201  -3.12126
   D71       -0.00164  -0.00002  -0.00044   0.00897   0.00847   0.00683
   D72        0.00485  -0.00003  -0.00100   0.00142   0.00041   0.00527
   D73        3.12077  -0.00001   0.00033   0.01589   0.01618   3.13695
   D74        3.09612  -0.00003  -0.00314  -0.01023  -0.01332   3.08280
   D75       -0.07115  -0.00001  -0.00181   0.00424   0.00245  -0.06870
   D76       -0.56522   0.00014   0.02320   0.00503   0.02821  -0.53701
   D77        2.62869   0.00014   0.02551   0.01742   0.04296   2.67164
   D78        0.01441   0.00002  -0.00098  -0.00044  -0.00142   0.01300
   D79        3.13103   0.00000   0.00123   0.01006   0.01127  -3.14089
   D80       -3.10165   0.00000  -0.00231  -0.01477  -0.01708  -3.11873
   D81        0.01497  -0.00001  -0.00010  -0.00428  -0.00440   0.01057
   D82       -0.01598   0.00001   0.00233  -0.00162   0.00071  -0.01527
   D83        3.12593   0.00002   0.00232  -0.02037  -0.01813   3.10780
   D84       -3.13248   0.00002   0.00010  -0.01215  -0.01202   3.13868
   D85        0.00943   0.00004   0.00010  -0.03089  -0.03086  -0.02143
   D86       -0.00148  -0.00003  -0.00175   0.00279   0.00104  -0.00044
   D87        3.14007  -0.00001  -0.00137   0.01599   0.01462  -3.12849
   D88        3.13980  -0.00004  -0.00175   0.02137   0.01952  -3.12387
   D89       -0.00184  -0.00002  -0.00137   0.03457   0.03310   0.03126
   D90       -0.13435   0.00001  -0.02750  -0.06525  -0.09274  -0.22709
   D91        1.96470  -0.00003  -0.02838  -0.06113  -0.08950   1.87520
   D92       -2.23803  -0.00002  -0.02785  -0.06156  -0.08939  -2.32741
   D93        3.00757   0.00002  -0.02751  -0.08450  -0.11202   2.89554
   D94       -1.17657  -0.00002  -0.02838  -0.08038  -0.10878  -1.28535
   D95        0.90389  -0.00001  -0.02785  -0.08080  -0.10867   0.79522
         Item               Value     Threshold  Converged?
 Maximum Force            0.001177     0.000450     NO 
 RMS     Force            0.000120     0.000300     YES
 Maximum Displacement     0.306797     0.001800     NO 
 RMS     Displacement     0.082916     0.001200     NO 
 Predicted change in Energy=-2.778208D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.510300   -2.887137    2.246364
      2          6           0       -2.866676   -2.581663    2.283646
      3          6           0       -3.464415   -1.943584    1.204303
      4          6           0       -2.731765   -1.599790    0.067497
      5          6           0       -1.369354   -1.891718    0.069622
      6          6           0       -0.753199   -2.540123    1.133205
      7          1           0       -1.036447   -3.393556    3.079990
      8          1           0       -3.460239   -2.848183    3.151391
      9          1           0       -4.521620   -1.704117    1.217544
     10          1           0        0.305673   -2.768083    1.099231
     11         53           0       -0.134134   -1.365866   -1.611547
     12          6           0       -3.446896   -0.980599   -1.138431
     13          8           0       -2.861727   -1.147364   -2.237828
     14          8           0       -4.530262   -0.409373   -0.928403
     15          6           0        1.881810   -0.801599   -1.245122
     16          6           0        2.377450   -0.314374   -0.098109
     17          6           0        3.825094    0.075635   -0.127970
     18          6           0        4.265391    1.307573    0.368538
     19          6           0        4.769657   -0.790052   -0.689757
     20          6           0        5.604295    1.670333    0.284293
     21          1           0        3.552383    1.988745    0.819964
     22          6           0        6.110477   -0.429007   -0.771055
     23          1           0        4.446101   -1.758420   -1.055101
     24          6           0        6.533461    0.804103   -0.286234
     25          1           0        5.923397    2.634144    0.667048
     26          1           0        6.826547   -1.117707   -1.207204
     27          1           0        7.579514    1.085384   -0.343283
     28          6           0        0.032000    1.813296    0.154725
     29          6           0        0.154877    0.911680    1.213059
     30          6           0       -0.889367    0.792120    2.125560
     31          6           0       -2.042921    1.557827    1.979432
     32          6           0       -2.189038    2.445354    0.917043
     33          6           0       -1.129838    2.556552    0.010362
     34          1           0        0.839966    1.939092   -0.556316
     35          1           0       -0.811468    0.093179    2.950893
     36          1           0       -2.844939    1.448793    2.703577
     37          1           0       -1.212064    3.250832   -0.821383
     38         16           0        1.629535   -0.037556    1.527635
     39          6           0       -3.444817    3.250968    0.716476
     40          1           0       -4.253619    2.875663    1.348148
     41          1           0       -3.279014    4.304115    0.960668
     42          1           0       -3.779154    3.210040   -0.324677
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390848   0.000000
     3  C    2.407228   1.389035   0.000000
     4  C    2.810107   2.427672   1.395457   0.000000
     5  C    2.397693   2.760417   2.383165   1.393338   0.000000
     6  C    1.390232   2.406663   2.776979   2.436121   1.389707
     7  H    1.084403   2.154779   3.393472   3.894459   3.380630
     8  H    2.150081   1.084588   2.146967   3.405812   3.844987
     9  H    3.395004   2.155342   1.084067   2.130040   3.360015
    10  H    2.151243   3.391369   3.860622   3.414002   2.152632
    11  I    4.369391   4.910954   4.399266   3.101870   2.151422
    12  C    4.340753   3.822391   2.532993   1.532669   2.570158
    13  O    4.996113   4.743519   3.584058   2.352893   2.847028
    14  O    5.033749   4.219433   2.835184   2.375605   3.631079
    15  C    5.295881   6.178103   5.990488   4.862628   3.672462
    16  C    5.218262   6.189847   6.203063   5.271034   4.068745
    17  C    6.548428   7.593215   7.680439   6.770351   5.558040
    18  C    7.381086   8.346267   8.427244   7.583112   6.486537
    19  C    7.242681   8.388360   8.527488   7.582905   6.283134
    20  C    8.673968   9.686807   9.805525   8.957153   7.833649
    21  H    7.172141   8.014694   8.052726   7.275597   6.312251
    22  C    8.557071   9.723909   9.893156   8.958747   7.667733
    23  H    6.903071   8.080945   8.228941   7.266853   5.924718
    24  C    9.205508  10.316504  10.475161   9.578530   8.357545
    25  H    9.393542  10.348111  10.458262   9.653884   8.603752
    26  H    9.195708  10.406141  10.601951   9.654978   8.330797
    27  H   10.252410  11.378527  11.555866  10.663084   9.440119
    28  C    5.371006   5.678934   5.238386   4.392626   3.962091
    29  C    4.274523   4.741243   4.609977   3.994058   3.389656
    30  C    3.733240   3.913713   3.868289   3.653941   3.414711
    31  C    4.484712   4.231607   3.857636   3.755070   4.000054
    32  C    5.537440   5.253351   4.579507   4.168870   4.494464
    33  C    5.897305   5.880959   5.208356   4.454729   4.455108
    34  H    6.055679   6.499370   6.058272   5.066566   4.466318
    35  H    3.141179   3.438587   3.773209   3.855860   3.542990
    36  H    4.559670   4.052332   3.760292   4.031822   4.502676
    37  H    6.868383   6.811531   6.013190   5.160246   5.221538
    38  S    4.300610   5.221106   5.448469   4.857316   3.815371
    39  C    6.615077   6.067113   5.217445   4.945652   5.583296
    40  H    6.445343   5.707992   4.885558   4.897529   5.716777
    41  H    7.516347   7.023833   6.255196   5.996110   6.544396
    42  H    6.995249   6.417148   5.384856   4.938146   5.656018
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144423   0.000000
     8  H    3.390581   2.485417   0.000000
     9  H    3.860961   4.297597   2.484991   0.000000
    10  H    1.083665   2.473036   4.289506   4.944570   0.000000
    11  I    3.048899   5.190011   5.995482   5.231463   3.083498
    12  C    3.853369   5.424731   4.678742   2.688704   4.720594
    13  O    4.213020   6.054438   5.682841   3.873605   4.878024
    14  O    4.801721   6.097483   4.872110   2.506297   5.749876
    15  C    3.952490   5.825896   7.214937   6.919767   3.441985
    16  C    4.033739   5.588950   7.145491   7.159573   3.427327
    17  C    5.421579   6.779445   8.507584   8.639766   4.688185
    18  C    6.369908   7.586968   9.203257   9.327521   5.729246
    19  C    6.073539   7.395950   9.312438   9.528963   5.200023
    20  C    7.672439   8.806722  10.526300  10.714103   6.959817
    21  H    6.256741   7.425244   8.832230   8.887341   5.765981
    22  C    7.429203   8.642778  10.622457  10.891369   6.531845
    23  H    5.694951   7.059106   9.021772   9.251372   4.775324
    24  C    8.142116   9.287373  11.181703  11.435354   7.312001
    25  H    8.459744   9.518134  11.148115  11.323512   7.805746
    26  H    8.059363   9.240466  11.305302  11.619130   7.110921
    27  H    9.206433  10.296333  12.229547  12.516187   8.356962
    28  C    4.530587   6.067130   6.550200   5.851259   4.685726
    29  C    3.570144   4.841461   5.564419   5.358361   3.684611
    30  C    3.479534   4.295632   4.573129   4.499883   3.893137
    31  C    4.378662   5.171113   4.774432   4.167098   5.000415
    32  C    5.192624   6.332431   5.884708   4.769628   5.782448
    33  C    5.232469   6.695904   6.671431   5.578061   5.621216
    34  H    5.045396   6.721665   7.426766   6.720577   5.018347
    35  H    3.200260   3.496370   3.963306   4.472136   3.586569
    36  H    4.770000   5.182729   4.363844   3.867867   5.502938
    37  H    6.129122   7.707104   7.618084   6.297770   6.497664
    38  S    3.477907   4.558509   6.036721   6.380461   3.064624
    39  C    6.399626   7.452258   6.567244   5.095434   7.102229
    40  H    6.452122   7.256210   6.053391   4.589473   7.259544
    41  H    7.297473   8.293056   7.482478   6.140758   7.930017
    42  H    6.659294   7.919702   6.991911   5.203714   7.379111
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.368480   0.000000
    13  O    2.807086   1.256546   0.000000
    14  O    4.550549   1.242615   2.245714   0.000000
    15  C    2.125252   5.332779   4.858617   6.431860   0.000000
    16  C    3.115154   5.953917   5.720248   6.958081   1.341151
    17  C    4.467036   7.417445   7.117640   8.407609   2.407056
    18  C    5.515781   8.184501   7.975944   9.055025   3.568469
    19  C    5.022790   8.231000   7.795012   9.310765   2.940786
    20  C    6.763304   9.538115   9.272218  10.416575   4.722970
    21  H    5.545816   7.851256   7.766987   8.610279   3.852456
    22  C    6.370188   9.580323   9.119644  10.641920   4.271438
    23  H    4.630582   7.931668   7.428094   9.078054   2.743575
    24  C    7.135968  10.174424   9.792165  11.148581   5.013541
    25  H    7.608269  10.204337   9.995824  11.003973   5.638719
    26  H    6.976830  10.274588   9.742983  11.382292   4.954976
    27  H    8.192526  11.246433  10.844075  12.215700   6.069419
    28  C    3.640658   4.645516   4.781577   5.189187   3.495575
    29  C    3.639937   4.699254   5.024757   5.318041   3.458364
    30  C    4.381010   4.509670   5.166329   4.901672   4.645521
    31  C    5.008650   4.258618   5.076789   4.302586   5.600728
    32  C    5.014160   4.188596   4.828390   4.127525   5.638216
    33  C    4.359745   4.381771   4.666132   4.608782   4.682248
    34  H    3.603489   5.219257   5.104530   5.873082   3.011857
    35  H    4.837711   4.982073   5.715360   5.397307   5.065661
    36  H    5.821603   4.585338   5.581917   4.414111   6.557336
    37  H    4.806266   4.795831   4.906305   4.941558   5.116035
    38  S    3.837890   5.810971   5.965050   6.641796   2.887142
    39  C    6.139664   4.620265   5.330407   4.157153   6.974535
    40  H    6.612149   4.658823   5.566088   4.006329   7.608600
    41  H    6.975331   5.688814   6.334282   5.229836   7.587354
    42  H    5.990085   4.281827   4.846523   3.745504   6.999070
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499557   0.000000
    18  C    2.532350   1.399305   0.000000
    19  C    2.509775   1.399006   2.402978   0.000000
    20  C    3.807601   2.424578   1.389732   2.774687   0.000000
    21  H    2.743663   2.152427   1.084510   3.388617   2.144451
    22  C    3.794929   2.427179   2.778260   1.390957   2.403583
    23  H    2.698225   2.146853   3.385221   1.084390   3.858981
    24  C    4.307993   2.809086   2.413783   2.411465   1.392553
    25  H    4.674715   3.403072   2.144267   3.859683   1.085016
    26  H    4.655095   3.405515   3.863220   2.146138   3.389931
    27  H    5.392671   3.893793   3.396979   3.395968   2.153487
    28  C    3.176797   4.181739   4.268849   5.471376   5.575633
    29  C    2.856957   3.995976   4.215006   5.273784   5.579813
    30  C    4.103794   5.274267   5.470316   6.515661   6.806553
    31  C    5.230773   6.408715   6.515551   7.684291   7.833649
    32  C    5.431340   6.548084   6.576858   7.840478   7.857294
    33  C    4.533768   5.543053   5.549481   6.818649   6.797718
    34  H    2.766210   3.544988   3.603846   4.786282   4.845377
    35  H    4.430768   5.565736   5.823900   6.721859   7.124618
    36  H    6.183167   7.375132   7.485262   8.631872   8.791562
    37  H    5.110620   5.994636   5.932511   7.219907   7.084013
    38  S    1.810815   2.752148   3.178147   3.917071   4.501278
    39  C    6.875610   7.977934   7.958967   9.262015   9.196282
    40  H    7.499271   8.676675   8.717343   9.950378   9.988146
    41  H    7.378824   8.338677   8.139283   9.667241   9.290181
    42  H    7.097647   8.227258   8.295458   9.445432   9.528412
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862734   0.000000
    23  H    4.284373   2.148992   0.000000
    24  C    3.393210   1.390873   3.393339   0.000000
    25  H    2.462037   3.389106   4.943968   2.151738   0.000000
    26  H    4.947687   1.085030   2.469853   2.151148   4.290092
    27  H    4.288005   2.152775   4.290942   1.084712   2.482368
    28  C    3.586979   6.544683   5.805611   6.594081   5.970328
    29  C    3.585755   6.418981   5.539728   6.553303   6.044901
    30  C    4.781803   7.673288   6.714840   7.804823   7.206529
    31  C    5.730400   8.831228   7.893877   8.902565   8.145122
    32  C    5.760368   8.943913   8.098528   8.956761   8.118481
    33  C    4.785505   7.870600   7.130589   7.866715   7.084164
    34  H    3.042009   5.782066   5.188891   5.811800   5.274559
    35  H    5.213178   7.876477   6.864287   8.058063   7.551877
    36  H    6.690686   9.787680   8.807562   9.864531   9.079439
    37  H    5.194887   8.195326   7.560560   8.140395   7.315089
    38  S    2.881673   5.051342   4.191056   5.295942   5.129897
    39  C    7.110888  10.346913   9.513099  10.322722   9.388628
    40  H    7.873962  11.082705  10.145711  11.105118  10.202640
    41  H    7.214480  10.656634  10.024723  10.492355   9.357317
    42  H    7.520186  10.547356   9.637112  10.589619   9.770090
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.483330   0.000000
    28  C    7.524061   7.598870   0.000000
    29  C    7.381549   7.587991   1.395736   0.000000
    30  C    8.619170   8.826275   2.403312   1.391905   0.000000
    31  C    9.796969   9.910068   2.774908   2.415605   1.392245
    32  C    9.924143   9.942965   2.431798   2.816686   2.425457
    33  C    8.847978   8.839808   1.386773   2.408854   2.764979
    34  H    6.753283   6.796741   1.083611   2.157686   3.390958
    35  H    8.780393   9.068883   3.389513   2.150310   1.084326
    36  H   10.743314  10.866676   3.860866   3.392497   2.142332
    37  H    9.157089   9.066950   2.137053   3.388084   3.851477
    38  S    5.971182   6.337474   2.804041   1.781747   2.718592
    39  C   11.326376  11.284888   3.804041   4.321650   3.815989
    40  H   12.051843  12.086731   4.573775   4.828076   4.032829
    41  H   11.671255  11.400357   4.220965   4.833624   4.404713
    42  H   11.488653  11.555684   4.087250   4.808709   4.494537
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.392022   0.000000
    33  C    2.389228   1.398693   0.000000
    34  H    3.858292   3.406165   2.140680   0.000000
    35  H    2.146021   3.401026   3.849194   4.293617   0.000000
    36  H    1.086051   2.148265   3.379661   4.944272   2.456392
    37  H    3.376560   2.150674   1.086548   2.449848   4.935719
    38  S    4.029429   4.595559   4.079908   2.978826   2.828648
    39  C    2.535172   1.505397   2.517923   4.658367   4.679613
    40  H    2.649981   2.152559   3.413138   5.518039   4.707379
    41  H    3.179293   2.155213   2.928484   4.986038   5.270841
    42  H    3.324640   2.157563   2.749212   4.796377   5.408451
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.282402   0.000000
    38  S    4.859320   4.940250   0.000000
    39  C    2.748865   2.711124   6.100935   0.000000
    40  H    2.420232   3.754820   6.567386   1.092714   0.000000
    41  H    3.373280   2.925302   6.577645   1.093727   1.772137
    42  H    3.625613   2.615020   6.575093   1.094283   1.770669
                   41         42
    41  H    0.000000
    42  H    1.760469   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.002450   -1.045696    3.054576
      2          6           0       -3.316300   -0.660964    2.809139
      3          6           0       -3.781046   -0.571798    1.503199
      4          6           0       -2.955409   -0.865263    0.417151
      5          6           0       -1.636145   -1.219807    0.691434
      6          6           0       -1.153444   -1.326873    1.990211
      7          1           0       -1.632927   -1.127376    4.070799
      8          1           0       -3.981035   -0.438035    3.636642
      9          1           0       -4.804113   -0.278254    1.297370
     10          1           0       -0.126339   -1.620324    2.172615
     11         53           0       -0.262630   -1.649628   -0.907730
     12          6           0       -3.532050   -0.844315   -1.002751
     13          8           0       -2.911747   -1.556625   -1.831453
     14          8           0       -4.554463   -0.164434   -1.193863
     15          6           0        1.781450   -1.128234   -0.649698
     16          6           0        2.266927   -0.191515    0.178285
     17          6           0        3.748600    0.030116    0.113495
     18          6           0        4.296761    1.313890    0.016037
     19          6           0        4.619033   -1.065111    0.119951
     20          6           0        5.670365    1.493712   -0.094555
     21          1           0        3.641355    2.177931    0.022200
     22          6           0        5.994191   -0.885530    0.012942
     23          1           0        4.209197   -2.064004    0.220695
     24          6           0        6.525921    0.394975   -0.097048
     25          1           0        6.074351    2.497225   -0.178322
     26          1           0        6.650987   -1.749119    0.024021
     27          1           0        7.598382    0.537770   -0.174753
     28          6           0        0.163605    1.965159   -0.830095
     29          6           0        0.128818    1.669788    0.533586
     30          6           0       -0.969108    2.075800    1.286654
     31          6           0       -2.020592    2.761723    0.684793
     32          6           0       -2.010225    3.044518   -0.678161
     33          6           0       -0.898701    2.632852   -1.420715
     34          1           0        1.017088    1.677803   -1.432761
     35          1           0       -1.013558    1.850430    2.346368
     36          1           0       -2.866995    3.069572    1.291702
     37          1           0       -0.858725    2.851403   -2.484304
     38         16           0        1.469532    0.879705    1.401271
     39          6           0       -3.155812    3.746983   -1.356686
     40          1           0       -4.033776    3.777953   -0.706884
     41          1           0       -2.886637    4.774050   -1.619206
     42          1           0       -3.437004    3.239977   -2.284766
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2593063           0.1131428           0.1004787
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3353.3746397143 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3353.3381853620 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3353.3327348135 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.21D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  9.12D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999702    0.023685    0.005290    0.002733 Ang=   2.80 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38084907.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.18D-14 for   1302.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.88D-15 for   2542    126.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.13D-14 for    425.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.08D-14 for   3052   2547.
 Error on total polarization charges =  0.06445
 SCF Done:  E(RwB97XD) =  -8316.25151710     A.U. after   16 cycles
            NFock= 16  Conv=0.53D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.42
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000114683    0.000201162   -0.000137748
      2        6           0.000101579    0.000240415    0.000141584
      3        6           0.000427230    0.000168087    0.000115437
      4        6           0.000380803    0.000949227   -0.000149480
      5        6          -0.000585742   -0.000570594    0.000734330
      6        6           0.000625278    0.000233258   -0.000816806
      7        1           0.000043179   -0.000070758    0.000014030
      8        1          -0.000003251    0.000010498    0.000078481
      9        1          -0.000041338    0.000005432    0.000036232
     10        1          -0.000469989   -0.000045428    0.000281307
     11       53          -0.000138219    0.000422035   -0.000396118
     12        6          -0.000579087   -0.000593793   -0.000527390
     13        8          -0.000634829    0.000234270   -0.000058318
     14        8           0.000370125   -0.000098062    0.000431196
     15        6           0.000411605    0.000376392    0.002047159
     16        6           0.000215363    0.001225616    0.000902233
     17        6           0.000876235   -0.000920754   -0.000826899
     18        6          -0.000447804   -0.000160660    0.000246596
     19        6          -0.000045325   -0.000158774    0.000178685
     20        6          -0.000045975   -0.000002364    0.000034002
     21        1          -0.000108747    0.000266764   -0.000099195
     22        6           0.000048623    0.000205342    0.000029201
     23        1           0.000014337    0.000021261   -0.000146345
     24        6          -0.000192963   -0.000088040    0.000075099
     25        1          -0.000067920   -0.000016060   -0.000061300
     26        1          -0.000053825    0.000003534    0.000084844
     27        1          -0.000036421    0.000052077   -0.000076337
     28        6           0.000975601    0.000101326    0.001308108
     29        6           0.000308009    0.001209476   -0.000573376
     30        6          -0.001322816    0.000407229    0.000640115
     31        6           0.000659805   -0.000579059    0.001309864
     32        6           0.000195310   -0.000460096   -0.004442788
     33        6          -0.000593550    0.000911882    0.000516095
     34        1           0.000504078   -0.000933511   -0.000705688
     35        1          -0.000422307   -0.000552855    0.000200407
     36        1          -0.000077572   -0.000504685   -0.000439326
     37        1          -0.000154553   -0.000728875   -0.000191997
     38       16          -0.000286921   -0.000731974   -0.002015803
     39        6          -0.000464918   -0.001199697    0.000972106
     40        1          -0.000048773    0.000913723    0.000013428
     41        1          -0.000043044    0.000718706    0.000740801
     42        1           0.000594048   -0.000461674    0.000533575
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004442788 RMS     0.000690065

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007754992 RMS     0.001196695
 Search for a local minimum.
 Step number  66 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   16   17   18   19   45
                                                     48   49   50   51   52
                                                     53   54   55   56   57
                                                     58   59   60   61   62
                                                     63   65   66   64
 DE=  3.17D-04 DEPred=-2.78D-05 R=-1.14D+01
 Trust test=-1.14D+01 RLast= 2.46D-01 DXMaxT set to 5.00D-02
 ITU= -1 -1  1 -1 -1  1  1 -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1
 ITU= -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1
 ITU=  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1
 ITU=  0 -1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00000   0.00299   0.00430   0.00586   0.00737
     Eigenvalues ---    0.01016   0.01242   0.01295   0.01614   0.01645
     Eigenvalues ---    0.01740   0.01765   0.01816   0.01852   0.01964
     Eigenvalues ---    0.02103   0.02167   0.02188   0.02265   0.02390
     Eigenvalues ---    0.02448   0.02535   0.02555   0.02583   0.02621
     Eigenvalues ---    0.02693   0.02780   0.02855   0.02865   0.02905
     Eigenvalues ---    0.02955   0.03018   0.03372   0.04153   0.05450
     Eigenvalues ---    0.05757   0.07320   0.08573   0.10337   0.10547
     Eigenvalues ---    0.10709   0.11128   0.11212   0.11342   0.11528
     Eigenvalues ---    0.11749   0.11840   0.12058   0.12159   0.12232
     Eigenvalues ---    0.12285   0.12341   0.12473   0.12652   0.12852
     Eigenvalues ---    0.13981   0.15194   0.15955   0.17047   0.17341
     Eigenvalues ---    0.18074   0.18350   0.18714   0.19035   0.19255
     Eigenvalues ---    0.19355   0.19424   0.19503   0.19906   0.20013
     Eigenvalues ---    0.20594   0.21673   0.22263   0.23679   0.25815
     Eigenvalues ---    0.26753   0.27992   0.29108   0.29375   0.31451
     Eigenvalues ---    0.32569   0.33311   0.34126   0.34700   0.35572
     Eigenvalues ---    0.35712   0.35849   0.36016   0.36099   0.36143
     Eigenvalues ---    0.36165   0.36167   0.36258   0.36305   0.36331
     Eigenvalues ---    0.36450   0.36501   0.37894   0.38460   0.39945
     Eigenvalues ---    0.42002   0.42056   0.42360   0.42551   0.42991
     Eigenvalues ---    0.45177   0.47258   0.47728   0.47752   0.47964
     Eigenvalues ---    0.48042   0.48245   0.51661   0.51760   0.51931
     Eigenvalues ---    0.55330   0.60087   0.73402   0.83543   2.27428
 RFO step:  Lambda=-1.63471371D-04 EMin= 3.32117245D-07
 Quartic linear search produced a step of -0.90585.
 Maximum step size (   0.050) exceeded in Quadratic search.
    -- Step size scaled by   0.997
 Iteration  1 RMS(Cart)=  0.06951937 RMS(Int)=  0.00097220
 Iteration  2 RMS(Cart)=  0.00296610 RMS(Int)=  0.00004440
 Iteration  3 RMS(Cart)=  0.00000335 RMS(Int)=  0.00004438
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004438
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62832  -0.00044  -0.00018  -0.00032  -0.00051   2.62781
    R2        2.62716  -0.00047  -0.00045  -0.00001  -0.00045   2.62670
    R3        2.04922   0.00006   0.00018   0.00001   0.00019   2.04941
    R4        2.62490  -0.00011  -0.00016  -0.00011  -0.00028   2.62461
    R5        2.04957   0.00006   0.00024  -0.00034  -0.00010   2.04947
    R6        2.63703   0.00017   0.00022  -0.00035  -0.00013   2.63690
    R7        2.04859   0.00004   0.00003   0.00004   0.00007   2.04866
    R8        2.63303   0.00063  -0.00115   0.00105  -0.00009   2.63294
    R9        2.89632   0.00034   0.00042   0.00306   0.00348   2.89980
   R10        2.62617  -0.00033  -0.00094   0.00200   0.00107   2.62724
   R11        4.06560   0.00006  -0.00415   0.01056   0.00641   4.07201
   R12        2.04783  -0.00046  -0.00105  -0.00156  -0.00261   2.04522
   R13        4.01614   0.00015   0.00935   0.02603   0.03538   4.05152
   R14        2.37453  -0.00027  -0.00114   0.00218   0.00104   2.37557
   R15        2.34820  -0.00029  -0.00014  -0.00045  -0.00059   2.34761
   R16        2.53441  -0.00202  -0.00080  -0.00271  -0.00351   2.53090
   R17        2.83375  -0.00026   0.00054  -0.00018   0.00036   2.83411
   R18        3.42194  -0.00209  -0.00770   0.00288  -0.00481   3.41713
   R19        2.64430  -0.00018  -0.00023   0.00146   0.00123   2.64553
   R20        2.64374  -0.00016  -0.00211  -0.00100  -0.00311   2.64063
   R21        2.62621  -0.00029  -0.00083  -0.00101  -0.00184   2.62437
   R22        2.04943   0.00020   0.00062   0.00033   0.00095   2.05037
   R23        2.62853  -0.00002   0.00077   0.00088   0.00165   2.63018
   R24        2.04920   0.00003   0.00014   0.00025   0.00038   2.04958
   R25        2.63154  -0.00009   0.00038   0.00036   0.00074   2.63229
   R26        2.05038  -0.00006  -0.00017  -0.00011  -0.00029   2.05010
   R27        2.62837  -0.00002  -0.00055  -0.00049  -0.00103   2.62733
   R28        2.05041  -0.00007  -0.00019  -0.00015  -0.00034   2.05007
   R29        2.04981  -0.00002  -0.00001  -0.00004  -0.00005   2.04976
   R30        2.63756  -0.00090  -0.00289  -0.00038  -0.00325   2.63431
   R31        2.62062   0.00068   0.00283  -0.00032   0.00248   2.62310
   R32        2.04773   0.00073   0.00191  -0.00008   0.00183   2.04956
   R33        2.63032   0.00087   0.00308  -0.00270   0.00041   2.63073
   R34        3.36701  -0.00071  -0.00106  -0.00506  -0.00612   3.36089
   R35        2.63096  -0.00140  -0.00398  -0.00167  -0.00563   2.62533
   R36        2.04908   0.00048   0.00120  -0.00110   0.00009   2.04917
   R37        2.63054   0.00100   0.00417   0.00044   0.00460   2.63514
   R38        2.05234  -0.00018  -0.00055  -0.00042  -0.00097   2.05137
   R39        2.64315  -0.00031  -0.00313   0.00035  -0.00282   2.64033
   R40        2.84479  -0.00035  -0.00122  -0.00027  -0.00149   2.84330
   R41        2.05328  -0.00031  -0.00086  -0.00024  -0.00110   2.05217
   R42        2.06493  -0.00027  -0.00096   0.00024  -0.00072   2.06421
   R43        2.06684   0.00085   0.00194  -0.00093   0.00101   2.06785
   R44        2.06790  -0.00068  -0.00132   0.00101  -0.00032   2.06758
    A1        2.09178  -0.00011  -0.00050   0.00097   0.00044   2.09222
    A2        2.10378   0.00009   0.00049   0.00044   0.00092   2.10470
    A3        2.08763   0.00003   0.00001  -0.00142  -0.00141   2.08622
    A4        2.09408  -0.00010  -0.00060   0.00021  -0.00043   2.09365
    A5        2.09576   0.00002   0.00021   0.00057   0.00080   2.09656
    A6        2.09332   0.00007   0.00038  -0.00077  -0.00037   2.09295
    A7        2.11795   0.00059   0.00188   0.00008   0.00193   2.11988
    A8        2.10790  -0.00032   0.00033   0.00057   0.00091   2.10881
    A9        2.05731  -0.00026  -0.00220  -0.00072  -0.00290   2.05440
   A10        2.04937  -0.00086  -0.00297  -0.00070  -0.00367   2.04570
   A11        2.08925  -0.00169  -0.00130  -0.00265  -0.00396   2.08529
   A12        2.14371   0.00256   0.00447   0.00334   0.00781   2.15152
   A13        2.13229   0.00011   0.00230   0.00076   0.00295   2.13524
   A14        2.10481   0.00270   0.00805  -0.00009   0.00782   2.11263
   A15        2.04601  -0.00279  -0.01030  -0.00047  -0.01092   2.03509
   A16        2.08037   0.00038  -0.00039  -0.00167  -0.00203   2.07834
   A17        2.09986  -0.00050  -0.00393  -0.00048  -0.00441   2.09544
   A18        2.10294   0.00012   0.00427   0.00218   0.00644   2.10939
   A19        2.06551  -0.00694  -0.02062   0.00357  -0.01705   2.04846
   A20        2.00150   0.00134   0.00455  -0.00189   0.00266   2.00416
   A21        2.04825  -0.00121  -0.00549   0.00546  -0.00003   2.04822
   A22        2.23306  -0.00012   0.00103  -0.00372  -0.00268   2.23039
   A23        2.20740  -0.00775  -0.00144   0.00238   0.00094   2.20834
   A24        2.01997   0.00297  -0.00633   0.01403   0.00770   2.02767
   A25        2.30599  -0.00621   0.00854  -0.00760   0.00094   2.30693
   A26        1.95719   0.00324  -0.00222  -0.00639  -0.00862   1.94857
   A27        2.12430  -0.00150  -0.00766  -0.01249  -0.02017   2.10413
   A28        2.09307   0.00107   0.00441   0.01234   0.01673   2.10980
   A29        2.06555   0.00043   0.00321   0.00046   0.00365   2.06920
   A30        2.10766  -0.00012  -0.00122   0.00099  -0.00023   2.10743
   A31        2.08724   0.00014   0.00035  -0.00150  -0.00115   2.08610
   A32        2.08827  -0.00002   0.00084   0.00053   0.00137   2.08964
   A33        2.11027  -0.00039  -0.00233  -0.00165  -0.00397   2.10630
   A34        2.07878   0.00024   0.00056   0.00457   0.00514   2.08392
   A35        2.09408   0.00015   0.00181  -0.00299  -0.00118   2.09290
   A36        2.10053  -0.00009  -0.00095  -0.00126  -0.00221   2.09831
   A37        2.08728   0.00000   0.00076  -0.00020   0.00056   2.08784
   A38        2.09538   0.00009   0.00019   0.00146   0.00165   2.09703
   A39        2.09775   0.00004   0.00010   0.00126   0.00136   2.09911
   A40        2.08852  -0.00005   0.00003  -0.00087  -0.00084   2.08768
   A41        2.09688   0.00001  -0.00011  -0.00044  -0.00056   2.09632
   A42        2.08447   0.00013   0.00118   0.00029   0.00147   2.08594
   A43        2.09867  -0.00008  -0.00062  -0.00032  -0.00094   2.09774
   A44        2.10000  -0.00005  -0.00054   0.00004  -0.00050   2.09949
   A45        2.09314  -0.00023   0.00041  -0.00082  -0.00043   2.09271
   A46        2.10238  -0.00046  -0.00445   0.00061  -0.00389   2.09849
   A47        2.08766   0.00069   0.00385   0.00022   0.00402   2.09168
   A48        2.07892   0.00084   0.00296   0.00197   0.00491   2.08383
   A49        2.15422  -0.00124  -0.00392  -0.00535  -0.00942   2.14481
   A50        2.04813   0.00046   0.00157   0.00439   0.00583   2.05396
   A51        2.10082  -0.00062  -0.00377  -0.00048  -0.00426   2.09656
   A52        2.09493   0.00061   0.00382  -0.00585  -0.00217   2.09276
   A53        2.08739   0.00000  -0.00021   0.00617   0.00581   2.09320
   A54        2.11500   0.00014   0.00150  -0.00077   0.00062   2.11562
   A55        2.07907  -0.00016  -0.00034   0.00170   0.00119   2.08026
   A56        2.08906   0.00002  -0.00127  -0.00120  -0.00264   2.08641
   A57        2.05548   0.00035   0.00161   0.00119   0.00284   2.05832
   A58        2.12992  -0.00203  -0.01001  -0.00601  -0.01597   2.11396
   A59        2.09763   0.00169   0.00853   0.00463   0.01322   2.11085
   A60        2.12276  -0.00047  -0.00272  -0.00150  -0.00428   2.11848
   A61        2.07780   0.00012   0.00060  -0.00136  -0.00078   2.07702
   A62        2.08255   0.00036   0.00219   0.00295   0.00512   2.08767
   A63        1.83876  -0.00391   0.00170  -0.00224  -0.00054   1.83823
   A64        1.93545   0.00105   0.00597  -0.00443   0.00151   1.93696
   A65        1.93809  -0.00008  -0.00338   0.01157   0.00819   1.94628
   A66        1.94080  -0.00091  -0.00219  -0.00644  -0.00864   1.93216
   A67        1.89005  -0.00073  -0.00541   0.00025  -0.00517   1.88488
   A68        1.88706   0.00011   0.00218  -0.01095  -0.00880   1.87826
   A69        1.87000   0.00055   0.00274   0.01005   0.01280   1.88280
    D1        0.01152   0.00011   0.00683   0.00445   0.01129   0.02281
    D2       -3.13860   0.00010   0.00477   0.00706   0.01184  -3.12675
    D3       -3.13142  -0.00002   0.00504  -0.00248   0.00256  -3.12885
    D4        0.00166  -0.00003   0.00298   0.00012   0.00311   0.00477
    D5       -0.00166  -0.00011   0.00178  -0.01564  -0.01384  -0.01550
    D6        3.13384  -0.00031  -0.00511  -0.00895  -0.01405   3.11979
    D7        3.14126   0.00002   0.00355  -0.00877  -0.00520   3.13606
    D8       -0.00642  -0.00017  -0.00333  -0.00208  -0.00542  -0.01184
    D9        0.00318  -0.00002  -0.00833   0.01459   0.00627   0.00945
   D10        3.13597   0.00001  -0.00592   0.00536  -0.00055   3.13542
   D11       -3.12991  -0.00001  -0.00628   0.01198   0.00572  -3.12419
   D12        0.00288   0.00002  -0.00386   0.00275  -0.00110   0.00178
   D13       -0.02683  -0.00007   0.00110  -0.02138  -0.02026  -0.04708
   D14        3.07140   0.00011   0.00646  -0.02156  -0.01508   3.05632
   D15        3.12332  -0.00009  -0.00126  -0.01242  -0.01366   3.10966
   D16       -0.06164   0.00009   0.00410  -0.01259  -0.00849  -0.07013
   D17        0.03723   0.00007   0.00786   0.00990   0.01773   0.05497
   D18       -3.11741   0.00098   0.02574   0.02825   0.05405  -3.06336
   D19       -3.05953   0.00000   0.00246   0.01024   0.01268  -3.04686
   D20        0.06900   0.00092   0.02034   0.02860   0.04899   0.11800
   D21       -2.71241   0.00009  -0.05798   0.01786  -0.04012  -2.75253
   D22        0.40220   0.00013  -0.05433   0.01252  -0.04180   0.36040
   D23        0.38337   0.00017  -0.05250   0.01756  -0.03494   0.34844
   D24       -2.78520   0.00022  -0.04884   0.01222  -0.03662  -2.82182
   D25       -0.02349   0.00001  -0.00940   0.00840  -0.00102  -0.02451
   D26        3.12420   0.00020  -0.00244   0.00171  -0.00076   3.12344
   D27        3.13074  -0.00092  -0.02665  -0.00937  -0.03595   3.09479
   D28       -0.00475  -0.00072  -0.01968  -0.01605  -0.03569  -0.04045
   D29        2.55396  -0.00092   0.00551  -0.02150  -0.01597   2.53798
   D30       -0.60007  -0.00003   0.02248  -0.00402   0.01844  -0.58163
   D31       -0.40817   0.00282  -0.03461   0.01926  -0.01535  -0.42352
   D32       -3.08553   0.00270   0.00209   0.01450   0.01659  -3.06894
   D33        0.06560   0.00259   0.00296   0.01047   0.01341   0.07902
   D34        2.30132  -0.00014  -0.04362   0.03188  -0.01176   2.28957
   D35       -0.81524  -0.00015  -0.04182   0.01706  -0.02474  -0.83999
   D36       -0.84791  -0.00011  -0.04424   0.03507  -0.00919  -0.85710
   D37        2.31871  -0.00011  -0.04244   0.02025  -0.02218   2.29653
   D38       -0.90655   0.00285   0.02842  -0.04345  -0.01503  -0.92158
   D39        2.24432   0.00275   0.02929  -0.04745  -0.01816   2.22616
   D40       -3.09806   0.00001   0.00299  -0.02061  -0.01749  -3.11556
   D41        0.03844  -0.00012  -0.00252  -0.01613  -0.01855   0.01989
   D42        0.01888   0.00003   0.00124  -0.00584  -0.00461   0.01427
   D43       -3.12779  -0.00011  -0.00427  -0.00136  -0.00567  -3.13346
   D44        3.10156  -0.00001  -0.00100   0.01804   0.01718   3.11874
   D45       -0.05142   0.00004   0.00438   0.01160   0.01610  -0.03532
   D46       -0.01584   0.00001   0.00091   0.00391   0.00479  -0.01104
   D47        3.11437   0.00006   0.00629  -0.00253   0.00371   3.11808
   D48       -0.01088  -0.00004  -0.00230   0.00281   0.00053  -0.01034
   D49        3.13165  -0.00008  -0.00414   0.00451   0.00036   3.13201
   D50        3.13580   0.00010   0.00322  -0.00166   0.00160   3.13740
   D51       -0.00485   0.00005   0.00138   0.00003   0.00143  -0.00343
   D52        0.00473  -0.00003  -0.00198   0.00112  -0.00083   0.00390
   D53        3.13745  -0.00001   0.00058  -0.00557  -0.00499   3.13246
   D54       -3.12538  -0.00008  -0.00740   0.00757   0.00022  -3.12516
   D55        0.00734  -0.00006  -0.00485   0.00088  -0.00394   0.00340
   D56       -0.00064   0.00002   0.00126   0.00231   0.00354   0.00290
   D57       -3.13227  -0.00004  -0.00202   0.00199  -0.00004  -3.13231
   D58        3.14001   0.00006   0.00311   0.00060   0.00371  -3.13946
   D59        0.00838   0.00000  -0.00017   0.00028   0.00013   0.00851
   D60        0.00369   0.00001   0.00087  -0.00425  -0.00339   0.00030
   D61        3.13531   0.00007   0.00415  -0.00393   0.00020   3.13551
   D62       -3.12898  -0.00001  -0.00170   0.00247   0.00078  -3.12820
   D63        0.00264   0.00005   0.00158   0.00278   0.00437   0.00701
   D64       -0.02066   0.00008  -0.00058  -0.01480  -0.01538  -0.03604
   D65       -3.09407  -0.00118  -0.01287  -0.03321  -0.04597  -3.14004
   D66        3.11905   0.00084   0.02114  -0.00804   0.01305   3.13211
   D67        0.04564  -0.00042   0.00886  -0.02645  -0.01753   0.02811
   D68        0.01847  -0.00002   0.00191   0.00468   0.00659   0.02506
   D69       -3.13663   0.00038   0.01340   0.01276   0.02612  -3.11051
   D70       -3.12126  -0.00077  -0.01974  -0.00202  -0.02172   3.14020
   D71        0.00683  -0.00037  -0.00825   0.00606  -0.00220   0.00463
   D72        0.00527  -0.00011   0.00005   0.00679   0.00679   0.01206
   D73        3.13695  -0.00059  -0.01076  -0.01167  -0.02241   3.11454
   D74        3.08280   0.00101   0.01141   0.02371   0.03520   3.11800
   D75       -0.06870   0.00053   0.00060   0.00525   0.00600  -0.06270
   D76       -0.53701   0.00022   0.00383  -0.03062  -0.02683  -0.56384
   D77        2.67164  -0.00104  -0.00830  -0.04865  -0.05690   2.61474
   D78        0.01300   0.00006  -0.00088   0.01168   0.01082   0.02382
   D79       -3.14089  -0.00027  -0.00826  -0.01418  -0.02249   3.11981
   D80       -3.11873   0.00054   0.00983   0.03013   0.04008  -3.07866
   D81        0.01057   0.00021   0.00245   0.00427   0.00677   0.01733
   D82       -0.01527   0.00002   0.00214  -0.02140  -0.01928  -0.03455
   D83        3.10780   0.00042   0.02073  -0.03312  -0.01236   3.09544
   D84        3.13868   0.00034   0.00955   0.00459   0.01412  -3.13038
   D85       -0.02143   0.00075   0.02814  -0.00713   0.02103  -0.00040
   D86       -0.00044  -0.00004  -0.00269   0.01328   0.01054   0.01009
   D87       -3.12849  -0.00044  -0.01421   0.00520  -0.00906  -3.13756
   D88       -3.12387  -0.00039  -0.02094   0.02488   0.00396  -3.11992
   D89        0.03126  -0.00079  -0.03246   0.01681  -0.01564   0.01562
   D90       -0.22709   0.00001   0.04763  -0.00567   0.04198  -0.18512
   D91        1.87520  -0.00026   0.04252  -0.00058   0.04195   1.91716
   D92       -2.32741  -0.00022   0.04232   0.01547   0.05777  -2.26965
   D93        2.89554   0.00041   0.06667  -0.01770   0.04898   2.94452
   D94       -1.28535   0.00014   0.06156  -0.01261   0.04896  -1.23639
   D95        0.79522   0.00017   0.06135   0.00344   0.06477   0.85999
         Item               Value     Threshold  Converged?
 Maximum Force            0.007755     0.000450     NO 
 RMS     Force            0.001197     0.000300     NO 
 Maximum Displacement     0.213363     0.001800     NO 
 RMS     Displacement     0.070078     0.001200     NO 
 Predicted change in Energy=-7.878505D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.462989   -2.861980    2.229995
      2          6           0       -2.805572   -2.513266    2.327856
      3          6           0       -3.432591   -1.865220    1.271500
      4          6           0       -2.747621   -1.559784    0.094799
      5          6           0       -1.392555   -1.880054    0.044981
      6          6           0       -0.744768   -2.536533    1.085304
      7          1           0       -0.966245   -3.378702    3.043868
      8          1           0       -3.366214   -2.752975    3.224757
      9          1           0       -4.480043   -1.591995    1.330451
     10          1           0        0.305367   -2.788531    1.014256
     11         53           0       -0.183502   -1.334769   -1.653274
     12          6           0       -3.511405   -0.945271   -1.085761
     13          8           0       -2.966056   -1.103809   -2.207256
     14          8           0       -4.592575   -0.386149   -0.837220
     15          6           0        1.859447   -0.803120   -1.278677
     16          6           0        2.363774   -0.336233   -0.129164
     17          6           0        3.811830    0.053458   -0.151912
     18          6           0        4.224551    1.288951    0.361012
     19          6           0        4.775566   -0.799176   -0.696746
     20          6           0        5.560091    1.666813    0.314054
     21          1           0        3.490464    1.960019    0.794641
     22          6           0        6.114570   -0.421855   -0.740241
     23          1           0        4.474187   -1.768797   -1.077990
     24          6           0        6.511947    0.811287   -0.235805
     25          1           0        5.858456    2.632247    0.708828
     26          1           0        6.849556   -1.100872   -1.159325
     27          1           0        7.556182    1.103342   -0.264396
     28          6           0        0.088780    1.845954    0.192216
     29          6           0        0.174834    0.902571    1.214909
     30          6           0       -0.899106    0.738619    2.085411
     31          6           0       -2.049895    1.500015    1.924112
     32          6           0       -2.169023    2.417617    0.880882
     33          6           0       -1.077255    2.580075    0.024247
     34          1           0        0.920740    1.991147   -0.488282
     35          1           0       -0.851085   -0.010203    2.868244
     36          1           0       -2.885949    1.345370    2.599013
     37          1           0       -1.138988    3.290184   -0.795053
     38         16           0        1.629476   -0.079263    1.503198
     39          6           0       -3.438285    3.198429    0.673139
     40          1           0       -4.243945    2.809086    1.299645
     41          1           0       -3.302644    4.256776    0.915852
     42          1           0       -3.767149    3.132153   -0.368274
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390578   0.000000
     3  C    2.406569   1.388885   0.000000
     4  C    2.811593   2.428791   1.395386   0.000000
     5  C    2.396544   2.758457   2.380402   1.393290   0.000000
     6  C    1.389991   2.406531   2.776638   2.438556   1.390275
     7  H    1.084502   2.155174   3.393343   3.895994   3.379498
     8  H    2.150278   1.084533   2.146562   3.406317   3.842953
     9  H    3.394799   2.155785   1.084105   2.128183   3.356783
    10  H    2.147208   3.388106   3.858887   3.417010   2.155868
    11  I    4.364543   4.910550   4.403664   3.111446   2.154812
    12  C    4.343273   3.822249   2.531640   1.534508   2.577193
    13  O    5.003956   4.751796   3.591538   2.356923   2.855002
    14  O    5.033076   4.211378   2.824874   2.376959   3.640076
    15  C    5.252454   6.139551   5.969684   4.866626   3.672517
    16  C    5.156467   6.123607   6.156095   5.260569   4.064938
    17  C    6.480508   7.518466   7.628176   6.759424   5.555435
    18  C    7.285016   8.230915   8.331243   7.536401   6.457117
    19  C    7.193091   8.340263   8.507896   7.602855   6.305885
    20  C    8.573473   9.566230   9.708773   8.914991   7.809734
    21  H    7.060356   7.874078   7.923922   7.196700   6.257159
    22  C    8.496818   9.662098   9.862995   8.973884   7.687642
    23  H    6.883885   8.071487   8.249032   7.319401   5.974287
    24  C    9.119906  10.219647  10.408146   9.564041   8.354838
    25  H    9.279226  10.206024  10.337667   9.592429   8.566138
    26  H    9.148082  10.362277  10.593191   9.689646   8.365996
    27  H   10.163229  11.276771  11.485838  10.648455   9.438022
    28  C    5.359587   5.651639   5.228549   4.433250   4.012377
    29  C    4.229032   4.667913   4.547240   3.982283   3.401241
    30  C    3.647353   3.777320   3.723033   3.558398   3.356232
    31  C    4.411919   4.103716   3.696290   3.632572   3.922767
    32  C    5.494792   5.178082   4.482397   4.095414   4.446528
    33  C    5.884733   5.851138   5.183040   4.464698   4.471308
    34  H    6.051780   6.488896   6.076174   5.138673   4.541135
    35  H    2.985703   3.221391   3.557366   3.700006   3.429335
    36  H    4.456768   3.868986   3.516958   3.837986   4.376832
    37  H    6.863310   6.797800   6.009114   5.186687   5.244169
    38  S    4.223162   5.125825   5.372881   4.830580   3.808138
    39  C    6.561566   5.980123   5.098883   4.842735   5.510951
    40  H    6.384376   5.608347   4.744283   4.772595   5.629621
    41  H    7.469136   6.933564   6.133695   5.900385   6.485949
    42  H    6.927467   6.329653   5.270155   4.823707   5.561627
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.143426   0.000000
     8  H    3.390588   2.486786   0.000000
     9  H    3.860639   4.298243   2.485334   0.000000
    10  H    1.082283   2.466703   4.285801   4.942857   0.000000
    11  I    3.042871   5.182035   5.994677   5.237275   3.077033
    12  C    3.860041   5.427086   4.676478   2.682274   4.730268
    13  O    4.222294   6.062069   5.690926   3.878899   4.890669
    14  O    4.808936   6.096596   4.858547   2.483048   5.761010
    15  C    3.921105   5.770837   7.168709   6.900653   3.408014
    16  C    3.997410   5.514869   7.065564   7.109518   3.399737
    17  C    5.385289   6.694978   8.414409   8.582545   4.661773
    18  C    6.312929   7.478574   9.064101   9.220067   5.693206
    19  C    6.055428   7.322196   9.245761   9.508123   5.183410
    20  C    7.616704   8.689198  10.377169  10.604583   6.924773
    21  H    6.183903   7.309119   8.667861   8.742591   5.722045
    22  C    7.406415   8.555721  10.537579  10.858306   6.513543
    23  H    5.701469   7.012832   8.997451   9.274162   4.774558
    24  C    8.100194   9.177997  11.057013  11.360140   7.283061
    25  H    8.394080   9.389380  10.973835  11.185491   7.766267
    26  H    8.048183   9.161992  11.238842  11.610341   7.099229
    27  H    9.163850  10.181606  12.097277  12.437005   8.328021
    28  C    4.549571   6.045000   6.502571   5.830027   4.711805
    29  C    3.562289   4.793376   5.471885   5.282433   3.698855
    30  C    3.427923   4.227941   4.424473   4.338760   3.878004
    31  C    4.324428   5.121527   4.638136   3.977259   4.976618
    32  C    5.158866   6.302579   5.801900   4.649723   5.765793
    33  C    5.236036   6.681127   6.627520   5.539974   5.631491
    34  H    5.074444   6.698663   7.394007   6.731654   5.047933
    35  H    3.093949   3.375039   3.738419   4.246906   3.534651
    36  H    4.684564   5.118595   4.173565   3.574703   5.457572
    37  H    6.135290   7.696830   7.592047   6.286183   6.504655
    38  S    3.442361   4.471883   5.921944   6.296382   3.054908
    39  C    6.349386   7.415523   6.475736   4.946260   7.069299
    40  H    6.392638   7.216256   5.950882   4.407517   7.218795
    41  H    7.260888   8.263640   7.380495   5.980492   7.916046
    42  H    6.586477   7.866322   6.906907   5.070648   7.317874
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.398341   0.000000
    13  O    2.846550   1.257096   0.000000
    14  O    4.583202   1.242303   2.244459   0.000000
    15  C    2.143972   5.376196   4.923226   6.480535   0.000000
    16  C    3.131868   5.983622   5.771891   6.992469   1.339294
    17  C    4.488200   7.449786   7.176590   8.443750   2.411457
    18  C    5.511097   8.181072   8.001634   9.054470   3.557957
    19  C    5.078795   8.297383   7.893488   9.378293   2.973619
    20  C    6.772645   9.543296   9.312815  10.421933   4.725687
    21  H    5.508715   7.810429   7.751457   8.573389   3.820184
    22  C    6.429055   9.646385   9.223609  10.707643   4.305966
    23  H    4.713109   8.027947   7.554778   9.174740   2.794579
    24  C    7.172434  10.211539   9.868473  11.185078   5.033850
    25  H    7.604077  10.188890  10.016669  10.987493   5.634180
    26  H    7.054261  10.362391   9.871394  11.468955   5.000409
    27  H    8.232622  11.285519  10.925370  12.253122   6.092302
    28  C    3.687406   4.731332   4.877560   5.287447   3.509470
    29  C    3.655211   4.721861   5.059839   5.347917   3.459086
    30  C    4.334603   4.440262   5.108210   4.842373   4.615589
    31  C    4.931239   4.144247   4.968648   4.200927   5.553850
    32  C    4.944152   4.120522   4.751032   4.084922   5.591548
    33  C    4.351881   4.425525   4.702996   4.679538   4.665602
    34  H    3.693003   5.350089   5.257453   6.014144   3.051856
    35  H    4.758599   4.856523   5.606227   5.279256   5.017236
    36  H    5.706865   4.383583   5.394916   4.209326   6.493942
    37  H    4.799967   4.863328   4.963836   5.044250   5.097023
    38  S    3.850519   5.820768   5.994671   6.654746   2.883693
    39  C    6.046130   4.502147   5.198935   4.057434   6.920112
    40  H    6.509874   4.507991   5.407597   3.859697   7.546335
    41  H    6.898901   5.577754   6.213129   5.127762   7.554184
    42  H    5.869169   4.147962   4.686894   3.644131   6.926312
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499748   0.000000
    18  C    2.518728   1.399955   0.000000
    19  C    2.520557   1.397360   2.404734   0.000000
    20  C    3.798036   2.424140   1.388758   2.778182   0.000000
    21  H    2.719489   2.152723   1.085012   3.389525   2.144828
    22  C    3.801212   2.423770   2.777010   1.391831   2.404479
    23  H    2.721462   2.148709   3.388638   1.084593   3.862692
    24  C    4.305289   2.805704   2.411749   2.412691   1.392947
    25  H    4.661213   3.402896   2.143609   3.863023   1.084864
    26  H    4.665635   3.402225   3.861778   2.146260   3.390228
    27  H    5.389969   3.890383   3.394900   3.396811   2.153250
    28  C    3.168726   4.146392   4.176524   5.454625   5.475598
    29  C    2.851775   3.977050   4.156758   5.264703   5.513310
    30  C    4.087302   5.260036   5.433994   6.504392   6.761691
    31  C    5.202713   6.384530   6.469661   7.664340   7.780230
    32  C    5.399086   6.513564   6.513213   7.814345   7.786154
    33  C    4.513211   5.506177   5.467135   6.796667   6.706146
    34  H    2.761885   3.496596   3.482750   4.763302   4.719376
    35  H    4.407501   5.555913   5.808279   6.707521   7.102073
    36  H    6.150637   7.355058   7.454600   8.611616   8.755567
    37  H    5.085632   5.949843   5.840289   7.191278   6.981627
    38  S    1.808268   2.742202   3.148176   3.905882   4.462350
    39  C    6.841156   7.945799   7.903328   9.237141   9.134854
    40  H    7.456305   8.636899   8.654899   9.917496   9.919440
    41  H    7.368588   8.332092   8.110148   9.665434   9.253007
    42  H    7.048056   8.183282   8.233865   9.409635   9.466266
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862009   0.000000
    23  H    4.287019   2.149228   0.000000
    24  C    3.392752   1.390326   3.393903   0.000000
    25  H    2.463054   3.390123   4.947535   2.152969   0.000000
    26  H    4.946770   1.084851   2.468829   2.150168   4.290507
    27  H    4.287833   2.151953   4.290666   1.084684   2.483342
    28  C    3.456499   6.505580   5.823370   6.520032   5.845879
    29  C    3.505456   6.391961   5.556800   6.501685   5.962503
    30  C    4.735635   7.650010   6.720604   7.766405   7.151605
    31  C    5.672996   8.800616   7.890589   8.856903   8.080896
    32  C    5.678611   8.905534   8.092927   8.898681   8.032190
    33  C    4.673547   7.830605   7.137655   7.796938   6.969610
    34  H    2.872341   5.732532   5.206911   5.719914   5.121046
    35  H    5.199101   7.855632   6.857400   8.032696   7.527520
    36  H    6.655239   9.761303   8.797158   9.830661   9.038444
    37  H    5.072307   8.148395   7.561817   8.061917   7.187403
    38  S    2.850263   5.026574   4.196360   5.258872   5.086018
    39  C    7.039601  10.313153   9.505104  10.272865   9.314033
    40  H    7.797245  11.040785  10.129955  11.047083  10.121207
    41  H    7.171897  10.645006  10.038030  10.465367   9.306326
    42  H    7.443065  10.507982   9.614709  10.538681   9.698573
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.481689   0.000000
    28  C    7.497903   7.518115   0.000000
    29  C    7.362247   7.530799   1.394015   0.000000
    30  C    8.599640   8.783309   2.405472   1.392121   0.000000
    31  C    9.771000   9.860204   2.773638   2.410255   1.389265
    32  C    9.893279   9.880211   2.428730   2.810802   2.425409
    33  C    8.819555   8.763577   1.388087   2.408200   2.769674
    34  H    6.720249   6.698314   1.084582   2.154585   3.391838
    35  H    8.758467   9.040771   3.389659   2.149228   1.084375
    36  H   10.718641  10.830318   3.859050   3.388246   2.139972
    37  H    9.123098   8.981640   2.137268   3.386263   3.855528
    38  S    5.948273   6.296728   2.792647   1.778507   2.720594
    39  C   11.299628  11.231503   3.807973   4.314987   3.806915
    40  H   12.016659  12.024923   4.574552   4.813273   4.011509
    41  H   11.665245  11.368871   4.223443   4.840763   4.418404
    42  H   11.456819  11.504116   4.103248   4.797577   4.469368
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394458   0.000000
    33  C    2.392080   1.397202   0.000000
    34  H    3.858177   3.406336   2.145113   0.000000
    35  H    2.146926   3.403069   3.853442   4.290808   0.000000
    36  H    1.085538   2.148412   3.380132   4.943613   2.459825
    37  H    3.380579   2.152000   1.085964   2.454401   4.939149
    38  S    4.026048   4.588058   4.072563   2.958867   2.832191
    39  C    2.525306   1.504610   2.525447   4.669853   4.669840
    40  H    2.630110   2.152653   3.421551   5.526272   4.681922
    41  H    3.191504   2.160747   2.925516   4.994161   5.294251
    42  H    3.296646   2.150573   2.773876   4.826241   5.371488
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.284141   0.000000
    38  S    4.859985   4.929455   0.000000
    39  C    2.729083   2.729611   6.092164   0.000000
    40  H    2.382220   3.776238   6.548364   1.092331   0.000000
    41  H    3.388651   2.922825   6.593331   1.094261   1.768941
    42  H    3.574060   2.667272   6.552798   1.094115   1.764558
                   41         42
    41  H    0.000000
    42  H    1.769046   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.921710   -1.000987    3.067645
      2          6           0       -3.221753   -0.554588    2.857120
      3          6           0       -3.722206   -0.460993    1.564917
      4          6           0       -2.951225   -0.817273    0.457779
      5          6           0       -1.638063   -1.216386    0.697714
      6          6           0       -1.117116   -1.326608    1.981976
      7          1           0       -1.524466   -1.089238    4.072908
      8          1           0       -3.848428   -0.286298    3.700631
      9          1           0       -4.735490   -0.120188    1.384942
     10          1           0       -0.098273   -1.655026    2.141462
     11         53           0       -0.295118   -1.655299   -0.929268
     12          6           0       -3.585010   -0.803699   -0.939665
     13          8           0       -3.005665   -1.526964   -1.789100
     14          8           0       -4.610086   -0.119281   -1.094936
     15          6           0        1.772558   -1.154918   -0.662901
     16          6           0        2.267481   -0.224086    0.163121
     17          6           0        3.748608    0.001275    0.094440
     18          6           0        4.267150    1.297246   -0.012549
     19          6           0        4.639813   -1.074668    0.121199
     20          6           0        5.636466    1.508493   -0.107405
     21          1           0        3.589739    2.144685   -0.027077
     22          6           0        6.012340   -0.862450    0.029953
     23          1           0        4.254180   -2.082968    0.225888
     24          6           0        6.515809    0.428426   -0.084772
     25          1           0        6.017989    2.519957   -0.198574
     26          1           0        6.689069   -1.709782    0.061068
     27          1           0        7.585687    0.594607   -0.150228
     28          6           0        0.229436    1.993045   -0.822537
     29          6           0        0.162405    1.664378    0.530520
     30          6           0       -0.964412    2.022137    1.265566
     31          6           0       -2.016565    2.687775    0.649161
     32          6           0       -1.984159    2.986341   -0.712574
     33          6           0       -0.840484    2.632776   -1.433111
     34          1           0        1.104632    1.728730   -1.406050
     35          1           0       -1.036339    1.748585    2.312402
     36          1           0       -2.896575    2.941426    1.231945
     37          1           0       -0.784578    2.855834   -2.494448
     38         16           0        1.486122    0.847239    1.392581
     39          6           0       -3.149559    3.654642   -1.390119
     40          1           0       -4.022458    3.678294   -0.733860
     41          1           0       -2.912067    4.684395   -1.674045
     42          1           0       -3.432145    3.112704   -2.297607
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2624972           0.1130872           0.1010753
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3357.6535840122 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3357.6163093844 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3357.6109746751 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.14D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  9.03D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Lowest energy guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999961    0.006523    0.001115    0.005927 Ang=   1.02 deg.
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999987    0.003254   -0.003429    0.001811 Ang=   0.58 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37999443.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.29D-14 for    725.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.18D-15 for   2602    409.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.38D-14 for    725.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.97D-12 for   3244   3201.
 Error on total polarization charges =  0.06432
 SCF Done:  E(RwB97XD) =  -8316.25145827     A.U. after   16 cycles
            NFock= 16  Conv=0.53D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.35
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000051773    0.000063125    0.000232087
      2        6           0.000113579    0.000266642    0.000152056
      3        6          -0.000300231   -0.001202378   -0.000548172
      4        6          -0.000057712    0.001006095   -0.000116231
      5        6           0.000937659    0.000066080   -0.000090431
      6        6          -0.001363030   -0.000008112   -0.001001481
      7        1          -0.000066831   -0.000003689    0.000069259
      8        1           0.000030400    0.000001873    0.000152104
      9        1          -0.000073397   -0.000159819    0.000013955
     10        1           0.000320886    0.000032057   -0.000339774
     11       53           0.000361985    0.000274236    0.002497052
     12        6           0.001151932   -0.000423966   -0.001934090
     13        8           0.000574027    0.000070255    0.001093754
     14        8          -0.000001597   -0.000141356    0.001042661
     15        6          -0.000632093   -0.000148108   -0.001911554
     16        6          -0.000255655    0.000571997    0.001595075
     17        6          -0.000333114    0.000440701    0.000258730
     18        6           0.000297768   -0.000007394   -0.000335794
     19        6          -0.000023882   -0.000144285   -0.000103571
     20        6          -0.000012676   -0.000119223   -0.000300843
     21        1           0.000374006   -0.000051972   -0.000079676
     22        6          -0.000077358   -0.000133550    0.000179182
     23        1          -0.000323385    0.000105864    0.000005520
     24        6           0.000090610    0.000196785   -0.000106247
     25        1           0.000097757    0.000020877   -0.000049520
     26        1           0.000007293    0.000000382   -0.000126038
     27        1           0.000034723   -0.000038611   -0.000008220
     28        6          -0.000247981    0.000029184   -0.000246615
     29        6           0.000049549    0.000248797   -0.001063186
     30        6           0.000472024   -0.000242348    0.000261277
     31        6          -0.000550748   -0.000058161   -0.000677062
     32        6          -0.000211106   -0.000075197    0.000645121
     33        6           0.000001023    0.000008376   -0.000073830
     34        1          -0.000082737   -0.000287696   -0.000273719
     35        1          -0.000361865    0.000337112    0.000568808
     36        1           0.000025815    0.000058286    0.000203359
     37        1          -0.000242363    0.000117079    0.000008412
     38       16           0.000101326   -0.001216469    0.000701232
     39        6          -0.000874872   -0.001200459   -0.000545201
     40        1           0.000165299    0.000381136    0.000464587
     41        1           0.000408928    0.000268257   -0.000347060
     42        1           0.000424269    0.001097595    0.000134085
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002497052 RMS     0.000562879

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004962184 RMS     0.000932833
 Search for a local minimum.
 Step number  67 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Iteration  1 RMS(Cart)=  0.07026202 RMS(Int)=  0.00098738
 Iteration  2 RMS(Cart)=  0.00292541 RMS(Int)=  0.00000116
 Iteration  3 RMS(Cart)=  0.00000345 RMS(Int)=  0.00000000
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Update second derivatives using D2CorX and points   16   17   18   19   45
                                                     48   49   50   51   52
                                                     53   54   55   56   57
                                                     58   59   60   61   62
                                                     63   65   67   66   64
 DE=  3.17D-04 DEPred=-7.88D-05 R=-4.02D+00
 Trust test=-4.02D+00 RLast= 2.46D-01 DXMaxT set to 5.00D-02
 ITU= -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1  1  1 -1 -1  0 -1  1  1
 ITU= -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1
 ITU= -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1
 ITU=  1  0 -1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.90585.
 Iteration  1 RMS(Cart)=  0.05858898 RMS(Int)=  0.00070056
 Iteration  2 RMS(Cart)=  0.00161218 RMS(Int)=  0.00006321
 Iteration  3 RMS(Cart)=  0.00000136 RMS(Int)=  0.00006321
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006321
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62832  -0.00044  -0.00018   0.00000  -0.00071   2.62761
    R2        2.62716  -0.00047  -0.00045   0.00000  -0.00090   2.62625
    R3        2.04922   0.00006   0.00018   0.00000   0.00036   2.04959
    R4        2.62490  -0.00011  -0.00016   0.00000  -0.00046   2.62443
    R5        2.04957   0.00006   0.00024   0.00000   0.00013   2.04971
    R6        2.63703   0.00017   0.00022   0.00000   0.00009   2.63712
    R7        2.04859   0.00004   0.00003   0.00000   0.00010   2.04869
    R8        2.63303   0.00063  -0.00115   0.00000  -0.00122   2.63181
    R9        2.89632   0.00034   0.00042   0.00000   0.00389   2.90022
   R10        2.62617  -0.00033  -0.00094   0.00000   0.00015   2.62632
   R11        4.06560   0.00006  -0.00415   0.00000   0.00226   4.06785
   R12        2.04783  -0.00046  -0.00105   0.00000  -0.00366   2.04417
   R13        4.01614   0.00015   0.00935   0.00000   0.04472   4.06087
   R14        2.37453  -0.00027  -0.00114   0.00000  -0.00010   2.37442
   R15        2.34820  -0.00029  -0.00014   0.00000  -0.00073   2.34748
   R16        2.53441  -0.00202  -0.00080   0.00000  -0.00431   2.53010
   R17        2.83375  -0.00026   0.00054   0.00000   0.00090   2.83465
   R18        3.42194  -0.00209  -0.00770   0.00000  -0.01251   3.40944
   R19        2.64430  -0.00018  -0.00023   0.00000   0.00100   2.64530
   R20        2.64374  -0.00016  -0.00211   0.00000  -0.00522   2.63852
   R21        2.62621  -0.00029  -0.00083   0.00000  -0.00267   2.62354
   R22        2.04943   0.00020   0.00062   0.00000   0.00157   2.05099
   R23        2.62853  -0.00002   0.00077   0.00000   0.00242   2.63095
   R24        2.04920   0.00003   0.00014   0.00000   0.00052   2.04972
   R25        2.63154  -0.00009   0.00038   0.00000   0.00112   2.63267
   R26        2.05038  -0.00006  -0.00017   0.00000  -0.00046   2.04992
   R27        2.62837  -0.00002  -0.00055   0.00000  -0.00158   2.62679
   R28        2.05041  -0.00007  -0.00019   0.00000  -0.00052   2.04989
   R29        2.04981  -0.00002  -0.00001   0.00000  -0.00007   2.04974
   R30        2.63756  -0.00090  -0.00289   0.00000  -0.00612   2.63144
   R31        2.62062   0.00068   0.00283   0.00000   0.00532   2.62594
   R32        2.04773   0.00073   0.00191   0.00000   0.00375   2.05147
   R33        2.63032   0.00087   0.00308   0.00000   0.00350   2.63382
   R34        3.36701  -0.00071  -0.00106   0.00000  -0.00718   3.35983
   R35        2.63096  -0.00140  -0.00398   0.00000  -0.00962   2.62134
   R36        2.04908   0.00048   0.00120   0.00000   0.00129   2.05037
   R37        2.63054   0.00100   0.00417   0.00000   0.00876   2.63930
   R38        2.05234  -0.00018  -0.00055   0.00000  -0.00152   2.05082
   R39        2.64315  -0.00031  -0.00313   0.00000  -0.00596   2.63719
   R40        2.84479  -0.00035  -0.00122   0.00000  -0.00271   2.84208
   R41        2.05328  -0.00031  -0.00086   0.00000  -0.00196   2.05132
   R42        2.06493  -0.00027  -0.00096   0.00000  -0.00169   2.06324
   R43        2.06684   0.00085   0.00194   0.00000   0.00295   2.06980
   R44        2.06790  -0.00068  -0.00132   0.00000  -0.00164   2.06625
    A1        2.09178  -0.00011  -0.00050   0.00000  -0.00006   2.09171
    A2        2.10378   0.00009   0.00049   0.00000   0.00141   2.10519
    A3        2.08763   0.00003   0.00001   0.00000  -0.00141   2.08622
    A4        2.09408  -0.00010  -0.00060   0.00000  -0.00105   2.09303
    A5        2.09576   0.00002   0.00021   0.00000   0.00102   2.09678
    A6        2.09332   0.00007   0.00038   0.00000   0.00002   2.09334
    A7        2.11795   0.00059   0.00188   0.00000   0.00382   2.12177
    A8        2.10790  -0.00032   0.00033   0.00000   0.00124   2.10914
    A9        2.05731  -0.00026  -0.00220   0.00000  -0.00510   2.05221
   A10        2.04937  -0.00086  -0.00297   0.00000  -0.00661   2.04276
   A11        2.08925  -0.00169  -0.00130   0.00000  -0.00529   2.08396
   A12        2.14371   0.00256   0.00447   0.00000   0.01225   2.15596
   A13        2.13229   0.00011   0.00230   0.00000   0.00514   2.13743
   A14        2.10481   0.00270   0.00805   0.00000   0.01566   2.12047
   A15        2.04601  -0.00279  -0.01030   0.00000  -0.02142   2.02460
   A16        2.08037   0.00038  -0.00039   0.00000  -0.00238   2.07799
   A17        2.09986  -0.00050  -0.00393   0.00000  -0.00837   2.09149
   A18        2.10294   0.00012   0.00427   0.00000   0.01069   2.11363
   A19        2.06551  -0.00694  -0.02062   0.00000  -0.03767   2.02784
   A20        2.00150   0.00134   0.00455   0.00000   0.00721   2.00871
   A21        2.04825  -0.00121  -0.00549   0.00000  -0.00552   2.04274
   A22        2.23306  -0.00012   0.00103   0.00000  -0.00164   2.23142
   A23        2.20740  -0.00775  -0.00144   0.00000  -0.00050   2.20690
   A24        2.01997   0.00297  -0.00633   0.00000   0.00137   2.02135
   A25        2.30599  -0.00621   0.00854   0.00000   0.00948   2.31548
   A26        1.95719   0.00324  -0.00222   0.00000  -0.01084   1.94634
   A27        2.12430  -0.00150  -0.00766   0.00000  -0.02782   2.09648
   A28        2.09307   0.00107   0.00441   0.00000   0.02115   2.11422
   A29        2.06555   0.00043   0.00321   0.00000   0.00686   2.07241
   A30        2.10766  -0.00012  -0.00122   0.00000  -0.00145   2.10621
   A31        2.08724   0.00014   0.00035   0.00000  -0.00080   2.08645
   A32        2.08827  -0.00002   0.00084   0.00000   0.00220   2.09047
   A33        2.11027  -0.00039  -0.00233   0.00000  -0.00631   2.10396
   A34        2.07878   0.00024   0.00056   0.00000   0.00571   2.08449
   A35        2.09408   0.00015   0.00181   0.00000   0.00063   2.09471
   A36        2.10053  -0.00009  -0.00095   0.00000  -0.00316   2.09737
   A37        2.08728   0.00000   0.00076   0.00000   0.00132   2.08860
   A38        2.09538   0.00009   0.00019   0.00000   0.00184   2.09721
   A39        2.09775   0.00004   0.00010   0.00000   0.00146   2.09921
   A40        2.08852  -0.00005   0.00003   0.00000  -0.00081   2.08772
   A41        2.09688   0.00001  -0.00011   0.00000  -0.00067   2.09621
   A42        2.08447   0.00013   0.00118   0.00000   0.00265   2.08712
   A43        2.09867  -0.00008  -0.00062   0.00000  -0.00156   2.09712
   A44        2.10000  -0.00005  -0.00054   0.00000  -0.00105   2.09894
   A45        2.09314  -0.00023   0.00041   0.00000  -0.00007   2.09307
   A46        2.10238  -0.00046  -0.00445   0.00000  -0.00857   2.09382
   A47        2.08766   0.00069   0.00385   0.00000   0.00764   2.09530
   A48        2.07892   0.00084   0.00296   0.00000   0.00789   2.08681
   A49        2.15422  -0.00124  -0.00392   0.00000  -0.01350   2.14072
   A50        2.04813   0.00046   0.00157   0.00000   0.00725   2.05538
   A51        2.10082  -0.00062  -0.00377   0.00000  -0.00802   2.09280
   A52        2.09493   0.00061   0.00382   0.00000   0.00152   2.09645
   A53        2.08739   0.00000  -0.00021   0.00000   0.00546   2.09286
   A54        2.11500   0.00014   0.00150   0.00000   0.00212   2.11711
   A55        2.07907  -0.00016  -0.00034   0.00000   0.00075   2.07982
   A56        2.08906   0.00002  -0.00127   0.00000  -0.00401   2.08505
   A57        2.05548   0.00035   0.00161   0.00000   0.00448   2.05996
   A58        2.12992  -0.00203  -0.01001   0.00000  -0.02603   2.10389
   A59        2.09763   0.00169   0.00853   0.00000   0.02168   2.11931
   A60        2.12276  -0.00047  -0.00272   0.00000  -0.00697   2.11578
   A61        2.07780   0.00012   0.00060   0.00000  -0.00028   2.07751
   A62        2.08255   0.00036   0.00219   0.00000   0.00720   2.08976
   A63        1.83876  -0.00391   0.00170   0.00000   0.00117   1.83993
   A64        1.93545   0.00105   0.00597   0.00000   0.00750   1.94295
   A65        1.93809  -0.00008  -0.00338   0.00000   0.00481   1.94290
   A66        1.94080  -0.00091  -0.00219   0.00000  -0.01080   1.93000
   A67        1.89005  -0.00073  -0.00541   0.00000  -0.01059   1.87947
   A68        1.88706   0.00011   0.00218   0.00000  -0.00657   1.88048
   A69        1.87000   0.00055   0.00274   0.00000   0.01556   1.88556
    D1        0.01152   0.00011   0.00683   0.00000   0.01810   0.02962
    D2       -3.13860   0.00010   0.00477   0.00000   0.01660  -3.12200
    D3       -3.13142  -0.00002   0.00504   0.00000   0.00762  -3.12380
    D4        0.00166  -0.00003   0.00298   0.00000   0.00611   0.00777
    D5       -0.00166  -0.00011   0.00178   0.00000  -0.01203  -0.01369
    D6        3.13384  -0.00031  -0.00511   0.00000  -0.01907   3.11478
    D7        3.14126   0.00002   0.00355   0.00000  -0.00166   3.13960
    D8       -0.00642  -0.00017  -0.00333   0.00000  -0.00870  -0.01512
    D9        0.00318  -0.00002  -0.00833   0.00000  -0.00208   0.00110
   D10        3.13597   0.00001  -0.00592   0.00000  -0.00644   3.12953
   D11       -3.12991  -0.00001  -0.00628   0.00000  -0.00058  -3.13049
   D12        0.00288   0.00002  -0.00386   0.00000  -0.00494  -0.00206
   D13       -0.02683  -0.00007   0.00110   0.00000  -0.01909  -0.04592
   D14        3.07140   0.00011   0.00646   0.00000  -0.00857   3.06283
   D15        3.12332  -0.00009  -0.00126   0.00000  -0.01489   3.10843
   D16       -0.06164   0.00009   0.00410   0.00000  -0.00438  -0.06601
   D17        0.03723   0.00007   0.00786   0.00000   0.02556   0.06280
   D18       -3.11741   0.00098   0.02574   0.00000   0.08002  -3.03739
   D19       -3.05953   0.00000   0.00246   0.00000   0.01507  -3.04447
   D20        0.06900   0.00092   0.02034   0.00000   0.06952   0.13853
   D21       -2.71241   0.00009  -0.05798   0.00000  -0.09813  -2.81054
   D22        0.40220   0.00013  -0.05433   0.00000  -0.09615   0.30605
   D23        0.38337   0.00017  -0.05250   0.00000  -0.08741   0.29596
   D24       -2.78520   0.00022  -0.04884   0.00000  -0.08544  -2.87064
   D25       -0.02349   0.00001  -0.00940   0.00000  -0.01046  -0.03395
   D26        3.12420   0.00020  -0.00244   0.00000  -0.00327   3.12094
   D27        3.13074  -0.00092  -0.02665   0.00000  -0.06238   3.06836
   D28       -0.00475  -0.00072  -0.01968   0.00000  -0.05518  -0.05993
   D29        2.55396  -0.00092   0.00551   0.00000  -0.01042   2.54354
   D30       -0.60007  -0.00003   0.02248   0.00000   0.04087  -0.55919
   D31       -0.40817   0.00282  -0.03461   0.00000  -0.04995  -0.45812
   D32       -3.08553   0.00270   0.00209   0.00000   0.01868  -3.06685
   D33        0.06560   0.00259   0.00296   0.00000   0.01637   0.08197
   D34        2.30132  -0.00014  -0.04362   0.00000  -0.05538   2.24594
   D35       -0.81524  -0.00015  -0.04182   0.00000  -0.06654  -0.88179
   D36       -0.84791  -0.00011  -0.04424   0.00000  -0.05345  -0.90136
   D37        2.31871  -0.00011  -0.04244   0.00000  -0.06461   2.25409
   D38       -0.90655   0.00285   0.02842   0.00000   0.01340  -0.89315
   D39        2.24432   0.00275   0.02929   0.00000   0.01112   2.25544
   D40       -3.09806   0.00001   0.00299   0.00000  -0.01449  -3.11255
   D41        0.03844  -0.00012  -0.00252   0.00000  -0.02105   0.01739
   D42        0.01888   0.00003   0.00124   0.00000  -0.00338   0.01551
   D43       -3.12779  -0.00011  -0.00427   0.00000  -0.00994  -3.13774
   D44        3.10156  -0.00001  -0.00100   0.00000   0.01620   3.11777
   D45       -0.05142   0.00004   0.00438   0.00000   0.02051  -0.03090
   D46       -0.01584   0.00001   0.00091   0.00000   0.00569  -0.01015
   D47        3.11437   0.00006   0.00629   0.00000   0.01000   3.12437
   D48       -0.01088  -0.00004  -0.00230   0.00000  -0.00176  -0.01264
   D49        3.13165  -0.00008  -0.00414   0.00000  -0.00378   3.12787
   D50        3.13580   0.00010   0.00322   0.00000   0.00483   3.14063
   D51       -0.00485   0.00005   0.00138   0.00000   0.00281  -0.00204
   D52        0.00473  -0.00003  -0.00198   0.00000  -0.00280   0.00193
   D53        3.13745  -0.00001   0.00058   0.00000  -0.00440   3.13304
   D54       -3.12538  -0.00008  -0.00740   0.00000  -0.00716  -3.13254
   D55        0.00734  -0.00006  -0.00485   0.00000  -0.00877  -0.00143
   D56       -0.00064   0.00002   0.00126   0.00000   0.00480   0.00415
   D57       -3.13227  -0.00004  -0.00202   0.00000  -0.00206  -3.13433
   D58       -3.14317   0.00006   0.00311   0.00000   0.00682  -3.13635
   D59        0.00838   0.00000  -0.00017   0.00000  -0.00004   0.00835
   D60        0.00369   0.00001   0.00087   0.00000  -0.00252   0.00117
   D61        3.13531   0.00007   0.00415   0.00000   0.00434   3.13965
   D62       -3.12898  -0.00001  -0.00170   0.00000  -0.00091  -3.12989
   D63        0.00264   0.00005   0.00158   0.00000   0.00596   0.00859
   D64       -0.02066   0.00008  -0.00058   0.00000  -0.01594  -0.03661
   D65       -3.09407  -0.00118  -0.01287   0.00000  -0.05872   3.13039
   D66        3.11905   0.00084   0.02114   0.00000   0.03404  -3.13010
   D67        0.04564  -0.00042   0.00886   0.00000  -0.00874   0.03691
   D68        0.01847  -0.00002   0.00191   0.00000   0.00847   0.02694
   D69       -3.13663   0.00038   0.01340   0.00000   0.03943  -3.09720
   D70        3.16192  -0.00077  -0.01974   0.00000  -0.04154   3.12039
   D71        0.00683  -0.00037  -0.00825   0.00000  -0.01058  -0.00375
   D72        0.00527  -0.00011   0.00005   0.00000   0.00681   0.01208
   D73        3.13695  -0.00059  -0.01076   0.00000  -0.03324   3.10372
   D74        3.08280   0.00101   0.01141   0.00000   0.04670   3.12950
   D75       -0.06870   0.00053   0.00060   0.00000   0.00665  -0.06205
   D76       -0.53701   0.00022   0.00383   0.00000  -0.02305  -0.56006
   D77        2.67164  -0.00104  -0.00830   0.00000  -0.06514   2.60651
   D78        0.01300   0.00006  -0.00088   0.00000   0.00995   0.02294
   D79        3.14230  -0.00027  -0.00826   0.00000  -0.03082   3.11148
   D80       -3.11873   0.00054   0.00983   0.00000   0.04993  -3.06880
   D81        0.01057   0.00021   0.00245   0.00000   0.00917   0.01974
   D82       -0.01527   0.00002   0.00214   0.00000  -0.01714  -0.03242
   D83        3.10780   0.00042   0.02073   0.00000   0.00818   3.11598
   D84       -3.14450   0.00034   0.00955   0.00000   0.02371  -3.12080
   D85       -0.02143   0.00075   0.02814   0.00000   0.04903   0.02760
   D86       -0.00044  -0.00004  -0.00269   0.00000   0.00783   0.00739
   D87       -3.12849  -0.00044  -0.01421   0.00000  -0.02329   3.13141
   D88       -3.12387  -0.00039  -0.02094   0.00000  -0.01720  -3.14107
   D89        0.03126  -0.00079  -0.03246   0.00000  -0.04831  -0.01705
   D90       -0.22709   0.00001   0.04763   0.00000   0.08961  -0.13748
   D91        1.87520  -0.00026   0.04252   0.00000   0.08451   1.95971
   D92       -2.32741  -0.00022   0.04232   0.00000   0.10012  -2.22730
   D93        2.89554   0.00041   0.06667   0.00000   0.11560   3.01115
   D94       -1.28535   0.00014   0.06156   0.00000   0.11050  -1.17485
   D95        0.79522   0.00017   0.06135   0.00000   0.12611   0.92133
         Item               Value     Threshold  Converged?
 Maximum Force            0.004962     0.000450     NO 
 RMS     Force            0.000933     0.000300     NO 
 Maximum Displacement     0.244038     0.001800     NO 
 RMS     Displacement     0.058353     0.001200     NO 
 Predicted change in Energy=-7.012182D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.390429   -2.855806    2.180194
      2          6           0       -2.726593   -2.499594    2.325775
      3          6           0       -3.384316   -1.841272    1.294876
      4          6           0       -2.736485   -1.523183    0.100489
      5          6           0       -1.384522   -1.844597    0.008404
      6          6           0       -0.707944   -2.520230    1.017002
      7          1           0       -0.870374   -3.384753    2.971462
      8          1           0       -3.258701   -2.743082    3.239043
      9          1           0       -4.428891   -1.566485    1.387990
     10          1           0        0.338205   -2.775464    0.914225
     11         53           0       -0.200378   -1.250368   -1.688196
     12          6           0       -3.537006   -0.889150   -1.045181
     13          8           0       -3.003050   -0.974670   -2.179353
     14          8           0       -4.633680   -0.382831   -0.755207
     15          6           0        1.853343   -0.761546   -1.286786
     16          6           0        2.352793   -0.315346   -0.127465
     17          6           0        3.808428    0.046709   -0.139548
     18          6           0        4.226173    1.293477    0.340653
     19          6           0        4.767736   -0.835745   -0.640043
     20          6           0        5.566308    1.654132    0.303237
     21          1           0        3.491906    1.988136    0.735952
     22          6           0        6.112302   -0.475907   -0.671420
     23          1           0        4.458479   -1.811045   -1.000110
     24          6           0        6.515910    0.768432   -0.201397
     25          1           0        5.870249    2.629484    0.667985
     26          1           0        6.845874   -1.176331   -1.056084
     27          1           0        7.563736    1.047822   -0.224297
     28          6           0        0.067477    1.847294    0.187090
     29          6           0        0.158887    0.912238    1.214883
     30          6           0       -0.917528    0.736743    2.082689
     31          6           0       -2.074645    1.481790    1.908945
     32          6           0       -2.199494    2.393973    0.858714
     33          6           0       -1.107975    2.566045    0.006361
     34          1           0        0.897869    1.981732   -0.499124
     35          1           0       -0.869610   -0.013824    2.864734
     36          1           0       -2.915736    1.315316    2.574235
     37          1           0       -1.178078    3.260946   -0.824620
     38         16           0        1.620537   -0.058643    1.501346
     39          6           0       -3.474061    3.168963    0.666924
     40          1           0       -4.258994    2.814564    1.338008
     41          1           0       -3.324753    4.236031    0.863730
     42          1           0       -3.838614    3.061600   -0.358322
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390473   0.000000
     3  C    2.405962   1.388791   0.000000
     4  C    2.812992   2.430098   1.395502   0.000000
     5  C    2.395673   2.756880   2.377856   1.392692   0.000000
     6  C    1.389753   2.405880   2.775097   2.439073   1.389787
     7  H    1.084596   2.155451   3.393108   3.897474   3.378779
     8  H    2.150421   1.084658   2.146818   3.407548   3.841465
     9  H    3.394435   2.155911   1.084119   2.126916   3.353921
    10  H    2.144133   3.385494   3.856783   3.418200   2.157502
    11  I    4.354089   4.904517   4.402879   3.115390   2.152616
    12  C    4.344948   3.822780   2.530952   1.534728   2.579943
    13  O    5.014466   4.764242   3.600921   2.360000   2.857042
    14  O    5.025023   4.196441   2.809057   2.373177   3.643747
    15  C    5.189213   6.086643   5.938338   4.855012   3.651614
    16  C    5.078478   6.048925   6.104582   5.235608   4.040371
    17  C    6.390141   7.434243   7.573480   6.734839   5.528621
    18  C    7.221266   8.165112   8.285936   7.514643   6.437220
    19  C    7.068053   8.229789   8.438657   7.571940   6.268057
    20  C    8.500512   9.492961   9.659962   8.892289   7.787302
    21  H    7.027574   7.831793   7.890449   7.178163   6.244895
    22  C    8.371773   9.550107   9.793686   8.943917   7.651002
    23  H    6.739108   7.947381   8.171738   7.284345   5.929493
    24  C    9.017609  10.123757  10.347166   9.536742   8.323987
    25  H    9.224566  10.146990  10.296971   9.573013   8.548927
    26  H    9.007265  10.238170  10.517887   9.658135   8.325811
    27  H   10.059670  11.179351  11.424298  10.621210   9.406995
    28  C    5.311978   5.592516   5.171806   4.385182   3.971183
    29  C    4.186927   4.604419   4.488040   3.944151   3.381988
    30  C    3.624851   3.715599   3.654018   3.513543   3.344257
    31  C    4.399598   4.055885   3.624232   3.569091   3.892708
    32  C    5.473671   5.135864   4.419427   4.025838   4.399168
    33  C    5.848231   5.801751   5.125080   4.402578   4.419304
    34  H    5.984715   6.418649   6.014225   5.084535   4.484159
    35  H    2.969294   3.149272   3.482494   3.661208   3.431543
    36  H    4.458710   3.827669   3.438077   3.769434   4.348926
    37  H    6.818259   6.745866   5.949149   5.115892   5.177173
    38  S    4.165438   5.053263   5.316855   4.805302   3.801170
    39  C    6.552049   5.953405   5.050230   4.783419   5.471344
    40  H    6.410228   5.618203   4.737481   4.760833   5.633668
    41  H    7.467853   6.918382   6.092868   5.839276   6.439729
    42  H    6.888640   6.274380   5.193996   4.737661   5.497984
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.143292   0.000000
     8  H    3.390206   2.487458   0.000000
     9  H    3.859107   4.298433   2.485985   0.000000
    10  H    1.081728   2.462544   4.282939   4.940778   0.000000
    11  I    3.031215   5.168840   5.988256   5.238623   3.064079
    12  C    3.862203   5.428847   4.676440   2.678537   4.734418
    13  O    4.227641   6.073525   5.705405   3.887055   4.896639
    14  O    4.808389   6.087863   4.838944   2.456881   5.764663
    15  C    3.867893   5.694956   7.109333   6.875232   3.346036
    16  C    3.942008   5.423414   6.979696   7.060679   3.346022
    17  C    5.322066   6.583654   8.315174   8.531658   4.595383
    18  C    6.272744   7.401472   8.984310   9.175316   5.656993
    19  C    5.963753   7.164404   9.116410   9.445890   5.079271
    20  C    7.569742   8.598876  10.287626  10.557133   6.879513
    21  H    6.167908   7.272890   8.615137   8.706291   5.715724
    22  C    7.317498   8.395817  10.404206  10.795706   6.414236
    23  H    5.591387   6.829833   8.854038   9.205877   4.644506
    24  C    8.030184   9.048379  10.941224  11.303391   7.208873
    25  H    8.361459   9.322717  10.900117  11.144364   7.738063
    26  H    7.947573   8.979908  11.090774  11.543225   6.984919
    27  H    9.093542  10.049617  11.978766  12.379708   8.253608
    28  C    4.512793   6.000551   6.438124   5.771774   4.687421
    29  C    3.545756   4.754901   5.398009   5.217446   3.704281
    30  C    3.433290   4.216500   4.350566   4.256422   3.908679
    31  C    4.321990   5.124690   4.584833   3.886624   4.993549
    32  C    5.138012   6.294755   5.759967   4.575540   5.759000
    33  C    5.201117   6.652840   6.577438   5.478612   5.607796
    34  H    5.014472   6.631049   7.319483   6.672737   4.994166
    35  H    3.118064   3.372618   3.646466   4.154517   3.590259
    36  H    4.691560   5.141201   4.126766   3.464332   5.484365
    37  H    6.085605   7.659650   7.542593   6.226357   6.462271
    38  S    3.422839   4.407821   5.833762   6.235545   3.061080
    39  C    6.335682   7.418981   6.450926   4.884271   7.066169
    40  H    6.416621   7.251375   5.958351   4.384626   7.249982
    41  H    7.246947   8.279061   7.372550   5.929853   7.910807
    42  H    6.545948   7.839221   6.853588   4.981686   7.289480
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.417167   0.000000
    13  O    2.858709   1.256490   0.000000
    14  O    4.612727   1.242231   2.244419   0.000000
    15  C    2.148917   5.397269   4.942333   6.519775   0.000000
    16  C    3.135097   5.988421   5.773215   7.014943   1.338870
    17  C    4.489014   7.459986   7.183332   8.475418   2.406614
    18  C    5.493790   8.182380   7.984773   9.083387   3.535817
    19  C    5.094378   8.314789   7.922997   9.413023   2.986213
    20  C    6.756966   9.547609   9.300954  10.455107   4.706356
    21  H    5.476985   7.801078   7.711140   8.594777   3.786438
    22  C    6.440772   9.665382   9.252690  10.746711   4.312655
    23  H    4.742654   8.048583   7.600300   9.206906   2.823183
    24  C    7.169006  10.223535   9.877313  11.222542   5.025777
    25  H    7.580063  10.188826   9.991632  11.019621   5.608543
    26  H    7.074936  10.386857   9.914823  11.510879   5.015041
    27  H    8.228374  11.298326  10.934792  12.292501   6.083690
    28  C    3.630972   4.690300   4.794963   5.287935   3.488220
    29  C    3.637830   4.691749   5.007904   5.341082   3.454140
    30  C    4.322324   4.391897   5.044138   4.808001   4.612587
    31  C    4.890499   4.060383   4.859044   4.138016   5.538442
    32  C    4.874878   4.024009   4.606876   4.029967   5.566504
    33  C    4.273203   4.352505   4.572233   4.659018   4.638373
    34  H    3.614763   5.311145   5.175003   6.021193   3.009803
    35  H    4.765090   4.813381   5.560360   5.235300   5.020825
    36  H    5.667823   4.283202   5.277145   4.113419   6.478037
    37  H    4.696128   4.778753   4.806898   5.022262   5.058019
    38  S    3.861233   5.811609   5.980319   6.656753   2.884780
    39  C    5.982815   4.404945   5.049042   3.997800   6.902689
    40  H    6.492607   4.462998   5.320480   3.839957   7.552401
    41  H    6.809891   5.473250   6.042784   5.066372   7.510870
    42  H    5.796412   4.021339   4.506195   3.557211   6.919311
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.500034   0.000000
    18  C    2.513364   1.399834   0.000000
    19  C    2.522994   1.396242   2.405959   0.000000
    20  C    3.793550   2.422811   1.388320   2.779746   0.000000
    21  H    2.710921   2.153096   1.085339   3.390488   2.145214
    22  C    3.802048   2.421539   2.777137   1.392238   2.405230
    23  H    2.726268   2.148112   3.389641   1.084665   3.864383
    24  C    4.302508   2.802707   2.410888   2.412863   1.393149
    25  H    4.655884   3.402050   2.143606   3.864491   1.084773
    26  H    4.668126   3.400286   3.861820   2.146567   3.390658
    27  H    5.387163   3.887383   3.393941   3.396805   2.153050
    28  C    3.162061   4.164555   4.198220   5.474969   5.503449
    29  C    2.849927   3.987828   4.177612   5.266658   5.533689
    30  C    4.084932   5.267745   5.459149   6.496785   6.785881
    31  C    5.194118   6.392677   6.495792   7.660710   7.809748
    32  C    5.388532   6.526967   6.539777   7.824298   7.820716
    33  C    4.505246   5.526243   5.494026   6.820117   6.742831
    34  H    2.744358   3.513539   3.500932   4.788935   4.748202
    35  H    4.407726   5.559983   5.834983   6.688698   7.124913
    36  H    6.141306   7.361274   7.483063   8.601999   8.787337
    37  H    5.073750   5.972092   5.868111   7.222856   7.024290
    38  S    1.804195   2.736877   3.156703   3.885138   4.465218
    39  C    6.835473   7.964515   7.932056   9.255974   9.173617
    40  H    7.460541   8.656066   8.677931   9.935758   9.947558
    41  H    7.343842   8.333021   8.120881   9.668123   9.275306
    42  H    7.056244   8.222814   8.285869   9.451874   9.532638
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862470   0.000000
    23  H    4.287417   2.150758   0.000000
    24  C    3.392771   1.390037   3.394800   0.000000
    25  H    2.464237   3.390583   4.949135   2.153188   0.000000
    26  H    4.947155   1.084752   2.470962   2.149760   4.290511
    27  H    4.287897   2.151355   4.291576   1.084676   2.483087
    28  C    3.470995   6.532550   5.837276   6.549592   5.874968
    29  C    3.534961   6.397518   5.550582   6.514466   5.988964
    30  C    4.777321   7.646839   6.700472   7.776506   7.187335
    31  C    5.711286   8.804371   7.873186   8.874686   8.122716
    32  C    5.707172   8.925440   8.091107   8.928857   8.075432
    33  C    4.693101   7.864176   7.152434   7.835700   7.009807
    34  H    2.873061   5.767147   5.226288   5.755268   5.148426
    35  H    5.249988   7.839962   6.823163   8.034861   7.565612
    36  H    6.699989   9.759520   8.770925   9.846784   9.085943
    37  H    5.085684   8.193728   7.584633   8.111626   7.232256
    38  S    2.877004   5.007092   4.169186   5.248625   5.097114
    39  C    7.065679  10.342852   9.513394  10.310967   9.359870
    40  H    7.818050  11.064753  10.141863  11.074970  10.153066
    41  H    7.178872  10.659129  10.030938  10.487963   9.336347
    42  H    7.489078  10.565638   9.643459  10.606574   9.772515
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.480736   0.000000
    28  C    7.525587   7.549986   0.000000
    29  C    7.364456   7.544628   1.392496   0.000000
    30  C    8.589654   8.794930   2.407666   1.393756   0.000000
    31  C    9.768964   9.881165   2.772555   2.407234   1.387156
    32  C    9.911217   9.914923   2.426746   2.807910   2.426512
    33  C    8.854258   8.806632   1.389587   2.408432   2.773762
    34  H    6.757390   6.736578   1.085594   2.151216   3.392848
    35  H    8.732292   9.043811   3.392886   2.153464   1.085008
    36  H   10.708714  10.850008   3.857593   3.385796   2.137569
    37  H    9.172067   9.037567   2.138545   3.385776   3.859007
    38  S    5.924004   6.286789   2.787807   1.777946   2.722567
    39  C   11.329227  11.275037   3.810451   4.311772   3.802097
    40  H   12.040640  12.055667   4.580237   4.811618   4.004657
    41  H   11.679940  11.397704   4.203703   4.827696   4.418779
    42  H   11.515434  11.579587   4.126688   4.803618   4.460520
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.396656   0.000000
    33  C    2.393718   1.395539   0.000000
    34  H    3.858053   3.406953   2.149500   0.000000
    35  H    2.145345   3.404438   3.857829   4.292058   0.000000
    36  H    1.085246   2.149305   3.380281   4.942998   2.457160
    37  H    3.382544   2.151406   1.085509   2.460060   4.942733
    38  S    4.024107   4.584860   4.070473   2.947415   2.839308
    39  C    2.519431   1.503966   2.529469   4.677922   4.663011
    40  H    2.621762   2.155958   3.429864   5.537319   4.671038
    41  H    3.200170   2.158566   2.904830   4.976924   5.300284
    42  H    3.278397   2.147933   2.799099   4.860063   5.353626
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.284524   0.000000
    38  S    4.859694   4.925651   0.000000
    39  C    2.717640   2.739471   6.088401   0.000000
    40  H    2.362274   3.790549   6.546058   1.091821   0.000000
    41  H    3.409354   2.899919   6.580780   1.095290   1.765875
    42  H    3.535689   2.708436   6.557180   1.093414   1.765016
                   41         42
    41  H    0.000000
    42  H    1.771088   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.807307   -1.046387    3.066066
      2          6           0       -3.108143   -0.582929    2.903436
      3          6           0       -3.651480   -0.476511    1.629780
      4          6           0       -2.922057   -0.826570    0.492754
      5          6           0       -1.604603   -1.234496    0.686408
      6          6           0       -1.043168   -1.368071    1.950708
      7          1           0       -1.377417   -1.149559    4.056469
      8          1           0       -3.702455   -0.313227    3.769771
      9          1           0       -4.667846   -0.127562    1.486425
     10          1           0       -0.022910   -1.704872    2.076302
     11         53           0       -0.292335   -1.624300   -0.974845
     12          6           0       -3.604471   -0.788804   -0.881391
     13          8           0       -3.029951   -1.452985   -1.780034
     14          8           0       -4.659311   -0.138785   -0.970416
     15          6           0        1.778441   -1.129146   -0.684066
     16          6           0        2.265058   -0.202963    0.151376
     17          6           0        3.747846    0.015898    0.091891
     18          6           0        4.261486    1.309299   -0.059181
     19          6           0        4.639457   -1.055863    0.168393
     20          6           0        5.630458    1.521631   -0.150085
     21          1           0        3.580330    2.152334   -0.116440
     22          6           0        6.012480   -0.841549    0.083526
     23          1           0        4.254374   -2.061075    0.301647
     24          6           0        6.512294    0.445617   -0.076453
     25          1           0        6.010047    2.529515   -0.279755
     26          1           0        6.691903   -1.684328    0.152775
     27          1           0        7.582126    0.612497   -0.140738
     28          6           0        0.186976    1.971725   -0.823785
     29          6           0        0.140690    1.658255    0.532180
     30          6           0       -0.986184    1.998299    1.278558
     31          6           0       -2.056894    2.631787    0.664982
     32          6           0       -2.045035    2.916427   -0.702310
     33          6           0       -0.904180    2.580063   -1.432269
     34          1           0        1.056970    1.700351   -1.413685
     35          1           0       -1.046685    1.727154    2.327396
     36          1           0       -2.939657    2.865709    1.251300
     37          1           0       -0.868868    2.780178   -2.498588
     38         16           0        1.487260    0.865089    1.379959
     39          6           0       -3.228811    3.574318   -1.356348
     40          1           0       -4.074125    3.644323   -0.668878
     41          1           0       -2.986447    4.588974   -1.690105
     42          1           0       -3.554755    3.000082   -2.227881
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2663156           0.1129882           0.1018723
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3365.7610715024 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3365.7232653616 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3365.7179474561 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.11D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.91D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Lowest energy guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999987    0.003502   -0.003032    0.002283 Ang=   0.59 deg.
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999980   -0.003133   -0.004141   -0.003570 Ang=  -0.72 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37914075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.88D-15 for   1041.
 Iteration    1 A*A^-1 deviation from orthogonality  is 7.20D-15 for   3550    853.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.99D-15 for   1008.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.35D-15 for   3441   1557.
 Error on total polarization charges =  0.06443
 SCF Done:  E(RwB97XD) =  -8316.25109588     A.U. after   16 cycles
            NFock= 16  Conv=0.59D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.34
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000147442   -0.000195748    0.000357745
      2        6          -0.000013226   -0.000094754   -0.000059753
      3        6          -0.000765062   -0.001524800   -0.000756310
      4        6          -0.000075528    0.000348552    0.000392640
      5        6           0.001473967    0.000622145   -0.000577064
      6        6          -0.001714490    0.000018713    0.000224979
      7        1          -0.000087312    0.000075851    0.000063279
      8        1           0.000029652   -0.000025667    0.000044560
      9        1          -0.000005787   -0.000152333    0.000009890
     10        1           0.000667103    0.000076080   -0.000880453
     11       53           0.000139419   -0.000162070    0.002879554
     12        6           0.001512079    0.000323225   -0.001051179
     13        8           0.001225310   -0.000385599    0.000787540
     14        8          -0.000736202   -0.000112780    0.000198172
     15        6          -0.000821389   -0.000510495   -0.003698985
     16        6          -0.000088717   -0.000360777    0.000821965
     17        6          -0.001219854    0.001299466    0.000885903
     18        6           0.000665652    0.000137506   -0.000462346
     19        6           0.000075362    0.000010811   -0.000308299
     20        6           0.000029879   -0.000108489   -0.000299273
     21        1           0.000452402   -0.000276221    0.000010341
     22        6          -0.000124358   -0.000290993    0.000119132
     23        1          -0.000257535    0.000066603    0.000157221
     24        6           0.000292364    0.000246479   -0.000168751
     25        1           0.000152410    0.000041091    0.000029010
     26        1           0.000074328   -0.000023231   -0.000162480
     27        1           0.000067598   -0.000082497    0.000071189
     28        6          -0.001038366   -0.000132973   -0.001726076
     29        6          -0.000302295   -0.000731861   -0.000075223
     30        6           0.001776185   -0.000654893   -0.000646625
     31        6          -0.000904599    0.000964927   -0.001606469
     32        6          -0.000708944   -0.000236908    0.004858848
     33        6           0.000717014   -0.000812744   -0.000491914
     34        1          -0.000641371    0.000569096    0.000413948
     35        1           0.000036764    0.000806746    0.000255614
     36        1           0.000012788    0.000420829    0.000514011
     37        1          -0.000107861    0.000760309    0.000143226
     38       16           0.000210156   -0.000758967    0.002148726
     39        6          -0.000365483    0.000131225   -0.001458784
     40        1           0.000274917   -0.000436752    0.000401835
     41        1           0.000365778   -0.000306656   -0.000970596
     42        1          -0.000125306    0.001458555   -0.000388750
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004858848 RMS     0.000888796

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011075692 RMS     0.001811344
 Search for a local minimum.
 Step number  68 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   16   17   18   19   45
                                                     48   49   50   51   52
                                                     53   54   55   56   57
                                                     58   59   60   61   62
                                                     63   65   67   66   68
                                                     64
 ITU=  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1  1  1 -1 -1  0 -1  1
 ITU=  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1
 ITU= -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1
 ITU= -1  1  0 -1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.93822.
 Iteration  1 RMS(Cart)=  0.06309136 RMS(Int)=  0.00081896
 Iteration  2 RMS(Cart)=  0.00243257 RMS(Int)=  0.00000310
 Iteration  3 RMS(Cart)=  0.00000241 RMS(Int)=  0.00000299
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000299
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62761   0.00052   0.00048   0.00000   0.00049   2.62810
    R2        2.62625   0.00075   0.00038   0.00000   0.00038   2.62664
    R3        2.04959  -0.00003  -0.00016   0.00000  -0.00016   2.04943
    R4        2.62443   0.00033   0.00027   0.00000   0.00027   2.62470
    R5        2.04971   0.00003   0.00012   0.00000   0.00012   2.04983
    R6        2.63712  -0.00013   0.00015   0.00000   0.00015   2.63726
    R7        2.04869  -0.00003  -0.00006   0.00000  -0.00006   2.04862
    R8        2.63181  -0.00208  -0.00005   0.00000  -0.00005   2.63176
    R9        2.90022  -0.00107  -0.00322   0.00000  -0.00322   2.89700
   R10        2.62632  -0.00106  -0.00112   0.00000  -0.00112   2.62520
   R11        4.06785  -0.00145  -0.00642   0.00000  -0.00642   4.06144
   R12        2.04417   0.00071   0.00235   0.00000   0.00235   2.04652
   R13        4.06087  -0.00147  -0.03228   0.00000  -0.03228   4.02859
   R14        2.37442  -0.00017  -0.00109   0.00000  -0.00109   2.37334
   R15        2.34748   0.00065   0.00054   0.00000   0.00054   2.34802
   R16        2.53010   0.00210   0.00321   0.00000   0.00321   2.53331
   R17        2.83465   0.00044  -0.00028   0.00000  -0.00028   2.83437
   R18        3.40944   0.00175   0.00376   0.00000   0.00376   3.41320
   R19        2.64530   0.00027  -0.00118   0.00000  -0.00118   2.64413
   R20        2.63852   0.00016   0.00271   0.00000   0.00271   2.64123
   R21        2.62354   0.00056   0.00164   0.00000   0.00164   2.62519
   R22        2.05099  -0.00048  -0.00083   0.00000  -0.00083   2.05016
   R23        2.63095  -0.00013  -0.00147   0.00000  -0.00147   2.62948
   R24        2.04972  -0.00004  -0.00035   0.00000  -0.00035   2.04937
   R25        2.63267   0.00008  -0.00066   0.00000  -0.00066   2.63201
   R26        2.04992   0.00009   0.00025   0.00000   0.00025   2.05018
   R27        2.62679  -0.00010   0.00092   0.00000   0.00092   2.62771
   R28        2.04989   0.00012   0.00030   0.00000   0.00030   2.05018
   R29        2.04974   0.00004   0.00005   0.00000   0.00005   2.04979
   R30        2.63144   0.00120   0.00276   0.00000   0.00275   2.63419
   R31        2.62594  -0.00065  -0.00206   0.00000  -0.00206   2.62388
   R32        2.05147  -0.00068  -0.00153   0.00000  -0.00153   2.04994
   R33        2.63382  -0.00016  -0.00010   0.00000  -0.00010   2.63372
   R34        3.35983   0.00192   0.00564   0.00000   0.00564   3.36547
   R35        2.62134   0.00224   0.00490   0.00000   0.00490   2.62624
   R36        2.05037  -0.00037   0.00003   0.00000   0.00003   2.05040
   R37        2.63930  -0.00104  -0.00390   0.00000  -0.00389   2.63540
   R38        2.05082   0.00024   0.00086   0.00000   0.00086   2.05167
   R39        2.63719   0.00021   0.00235   0.00000   0.00235   2.63954
   R40        2.84208   0.00061   0.00128   0.00000   0.00128   2.84336
   R41        2.05132   0.00038   0.00095   0.00000   0.00095   2.05227
   R42        2.06324   0.00019   0.00059   0.00000   0.00059   2.06383
   R43        2.06980  -0.00042  -0.00076   0.00000  -0.00076   2.06904
   R44        2.06625   0.00026   0.00017   0.00000   0.00017   2.06642
    A1        2.09171  -0.00008  -0.00046   0.00000  -0.00046   2.09125
    A2        2.10519  -0.00006  -0.00081   0.00000  -0.00081   2.10437
    A3        2.08622   0.00015   0.00133   0.00000   0.00133   2.08755
    A4        2.09303  -0.00006   0.00036   0.00000   0.00036   2.09339
    A5        2.09678  -0.00003  -0.00074   0.00000  -0.00074   2.09604
    A6        2.09334   0.00009   0.00037   0.00000   0.00037   2.09371
    A7        2.12177  -0.00097  -0.00163   0.00000  -0.00163   2.12014
    A8        2.10914   0.00041  -0.00082   0.00000  -0.00082   2.10831
    A9        2.05221   0.00056   0.00251   0.00000   0.00251   2.05472
   A10        2.04276   0.00113   0.00312   0.00000   0.00312   2.04588
   A11        2.08396   0.00334   0.00361   0.00000   0.00361   2.08757
   A12        2.15596  -0.00449  -0.00687   0.00000  -0.00687   2.14909
   A13        2.13743   0.00037  -0.00244   0.00000  -0.00243   2.13500
   A14        2.12047  -0.00410  -0.00635   0.00000  -0.00634   2.11413
   A15        2.02460   0.00380   0.00942   0.00000   0.00943   2.03403
   A16        2.07799  -0.00037   0.00183   0.00000   0.00183   2.07982
   A17        2.09149   0.00106   0.00378   0.00000   0.00378   2.09527
   A18        2.11363  -0.00068  -0.00561   0.00000  -0.00561   2.10802
   A19        2.02784   0.01108   0.01398   0.00000   0.01398   2.04182
   A20        2.00871  -0.00220  -0.00205   0.00000  -0.00205   2.00665
   A21        2.04274   0.00096  -0.00051   0.00000  -0.00051   2.04223
   A22        2.23142   0.00124   0.00261   0.00000   0.00261   2.23403
   A23        2.20690   0.00953  -0.00103   0.00000  -0.00103   2.20588
   A24        2.02135  -0.00625  -0.00784   0.00000  -0.00784   2.01351
   A25        2.31548   0.00663  -0.00005   0.00000  -0.00005   2.31543
   A26        1.94634  -0.00038   0.00787   0.00000   0.00787   1.95421
   A27        2.09648   0.00399   0.01817   0.00000   0.01817   2.11465
   A28        2.11422  -0.00331  -0.01527   0.00000  -0.01527   2.09895
   A29        2.07241  -0.00069  -0.00311   0.00000  -0.00311   2.06930
   A30        2.10621  -0.00002   0.00010   0.00000   0.00010   2.10631
   A31        2.08645   0.00016   0.00111   0.00000   0.00111   2.08756
   A32        2.09047  -0.00014  -0.00120   0.00000  -0.00120   2.08927
   A33        2.10396   0.00078   0.00350   0.00000   0.00350   2.10746
   A34        2.08449  -0.00069  -0.00477   0.00000  -0.00477   2.07972
   A35        2.09471  -0.00009   0.00128   0.00000   0.00128   2.09599
   A36        2.09737   0.00031   0.00198   0.00000   0.00198   2.09935
   A37        2.08860  -0.00002  -0.00045   0.00000  -0.00045   2.08815
   A38        2.09721  -0.00029  -0.00153   0.00000  -0.00153   2.09568
   A39        2.09921  -0.00012  -0.00127   0.00000  -0.00127   2.09794
   A40        2.08772   0.00007   0.00079   0.00000   0.00079   2.08851
   A41        2.09621   0.00005   0.00051   0.00000   0.00051   2.09672
   A42        2.08712  -0.00026  -0.00126   0.00000  -0.00126   2.08586
   A43        2.09712   0.00020   0.00082   0.00000   0.00082   2.09794
   A44        2.09894   0.00007   0.00042   0.00000   0.00042   2.09937
   A45        2.09307   0.00049   0.00049   0.00000   0.00049   2.09356
   A46        2.09382   0.00028   0.00343   0.00000   0.00343   2.09725
   A47        2.09530  -0.00073  -0.00317   0.00000  -0.00317   2.09213
   A48        2.08681  -0.00126  -0.00433   0.00000  -0.00433   2.08248
   A49        2.14072   0.00030   0.00860   0.00000   0.00861   2.14934
   A50        2.05538   0.00092  -0.00517   0.00000  -0.00516   2.05022
   A51        2.09280   0.00056   0.00362   0.00000   0.00363   2.09643
   A52        2.09645  -0.00004   0.00254   0.00000   0.00255   2.09899
   A53        2.09286  -0.00047  -0.00534   0.00000  -0.00533   2.08753
   A54        2.11711  -0.00003  -0.00043   0.00000  -0.00043   2.11669
   A55        2.07982   0.00005  -0.00105   0.00000  -0.00104   2.07878
   A56        2.08505   0.00002   0.00245   0.00000   0.00246   2.08750
   A57        2.05996  -0.00047  -0.00253   0.00000  -0.00253   2.05743
   A58        2.10389   0.00315   0.01406   0.00000   0.01406   2.11795
   A59        2.11931  -0.00268  -0.01151   0.00000  -0.01151   2.10781
   A60        2.11578   0.00072   0.00372   0.00000   0.00373   2.11951
   A61        2.07751  -0.00003   0.00089   0.00000   0.00089   2.07840
   A62        2.08976  -0.00068  -0.00449   0.00000  -0.00449   2.08527
   A63        1.83993   0.00189   0.00067   0.00000   0.00067   1.84060
   A64        1.94295  -0.00074  -0.00086   0.00000  -0.00085   1.94209
   A65        1.94290  -0.00061  -0.00802   0.00000  -0.00802   1.93489
   A66        1.93000   0.00140   0.00786   0.00000   0.00786   1.93786
   A67        1.87947   0.00072   0.00433   0.00000   0.00433   1.88379
   A68        1.88048   0.00032   0.00843   0.00000   0.00843   1.88891
   A69        1.88556  -0.00108  -0.01176   0.00000  -0.01176   1.87380
    D1        0.02962  -0.00019  -0.00991   0.00000  -0.00991   0.01971
    D2       -3.12200  -0.00033  -0.01063   0.00000  -0.01063  -3.13262
    D3       -3.12380   0.00022  -0.00193   0.00000  -0.00193  -3.12573
    D4        0.00777   0.00007  -0.00265   0.00000  -0.00265   0.00512
    D5       -0.01369   0.00045   0.01313   0.00000   0.01313  -0.00056
    D6        3.11478   0.00075   0.01260   0.00000   0.01260   3.12737
    D7        3.13960   0.00005   0.00524   0.00000   0.00524  -3.13835
    D8       -0.01512   0.00035   0.00471   0.00000   0.00471  -0.01041
    D9        0.00110  -0.00036  -0.00668   0.00000  -0.00668  -0.00558
   D10        3.12953  -0.00020  -0.00008   0.00000  -0.00008   3.12944
   D11       -3.13049  -0.00021  -0.00596   0.00000  -0.00596  -3.13644
   D12       -0.00206  -0.00005   0.00064   0.00000   0.00064  -0.00142
   D13       -0.04592   0.00055   0.01905   0.00000   0.01905  -0.02687
   D14        3.06283  -0.00027   0.01473   0.00000   0.01473   3.07756
   D15        3.10843   0.00040   0.01267   0.00000   0.01267   3.12110
   D16       -0.06601  -0.00042   0.00835   0.00000   0.00835  -0.05766
   D17        0.06280  -0.00023  -0.01584   0.00000  -0.01584   0.04696
   D18       -3.03739  -0.00245  -0.04842   0.00000  -0.04843  -3.08582
   D19       -3.04447   0.00046  -0.01158   0.00000  -0.01158  -3.05605
   D20        0.13853  -0.00176  -0.04416   0.00000  -0.04417   0.09436
   D21       -2.81054   0.00000   0.03201   0.00000   0.03201  -2.77852
   D22        0.30605  -0.00005   0.03395   0.00000   0.03395   0.34000
   D23        0.29596  -0.00075   0.02764   0.00000   0.02764   0.32360
   D24       -2.87064  -0.00080   0.02957   0.00000   0.02957  -2.84107
   D25       -0.03395  -0.00022   0.00008   0.00000   0.00008  -0.03388
   D26        3.12094  -0.00054   0.00053   0.00000   0.00054   3.12147
   D27        3.06836   0.00171   0.03093   0.00000   0.03092   3.09928
   D28       -0.05993   0.00140   0.03139   0.00000   0.03138  -0.02855
   D29        2.54354   0.00254   0.01548   0.00000   0.01548   2.55901
   D30       -0.55919   0.00052  -0.01506   0.00000  -0.01506  -0.57425
   D31       -0.45812  -0.00759   0.01102   0.00000   0.01102  -0.44710
   D32       -3.06685  -0.00585  -0.01536   0.00000  -0.01536  -3.08222
   D33        0.08197  -0.00588  -0.01229   0.00000  -0.01229   0.06968
   D34        2.24594  -0.00030   0.00678   0.00000   0.00678   2.25272
   D35       -0.88179   0.00007   0.01912   0.00000   0.01912  -0.86267
   D36       -0.90136  -0.00024   0.00433   0.00000   0.00433  -0.89704
   D37        2.25409   0.00012   0.01666   0.00000   0.01666   2.27076
   D38       -0.89315  -0.00433   0.01686   0.00000   0.01686  -0.87629
   D39        2.25544  -0.00434   0.01991   0.00000   0.01991   2.27534
   D40       -3.11255   0.00036   0.01668   0.00000   0.01668  -3.09587
   D41        0.01739   0.00035   0.01714   0.00000   0.01713   0.03453
   D42        0.01551  -0.00002   0.00445   0.00000   0.00445   0.01996
   D43       -3.13774  -0.00003   0.00490   0.00000   0.00490  -3.13283
   D44        3.11777  -0.00028  -0.01624   0.00000  -0.01625   3.10152
   D45       -0.03090  -0.00026  -0.01471   0.00000  -0.01472  -0.04562
   D46       -0.01015   0.00004  -0.00440   0.00000  -0.00440  -0.01455
   D47        3.12437   0.00007  -0.00287   0.00000  -0.00287   3.12150
   D48       -0.01264  -0.00001  -0.00072   0.00000  -0.00072  -0.01336
   D49        3.12787   0.00002  -0.00074   0.00000  -0.00074   3.12713
   D50        3.14063  -0.00000  -0.00119   0.00000  -0.00120   3.13943
   D51       -0.00204   0.00002  -0.00121   0.00000  -0.00121  -0.00326
   D52        0.00193  -0.00005   0.00058   0.00000   0.00058   0.00251
   D53        3.13304   0.00005   0.00473   0.00000   0.00473   3.13777
   D54       -3.13254  -0.00007  -0.00095   0.00000  -0.00095  -3.13349
   D55       -0.00143   0.00002   0.00321   0.00000   0.00321   0.00178
   D56        0.00415  -0.00000  -0.00320   0.00000  -0.00320   0.00095
   D57       -3.13433   0.00004  -0.00016   0.00000  -0.00016  -3.13449
   D58       -3.13635  -0.00003  -0.00318   0.00000  -0.00318  -3.13953
   D59        0.00835   0.00002  -0.00014   0.00000  -0.00014   0.00821
   D60        0.00117   0.00003   0.00327   0.00000   0.00327   0.00444
   D61        3.13965  -0.00001   0.00022   0.00000   0.00022   3.13987
   D62       -3.12989  -0.00007  -0.00091   0.00000  -0.00091  -3.13080
   D63        0.00859  -0.00011  -0.00395   0.00000  -0.00396   0.00464
   D64       -0.03661   0.00033   0.01436   0.00000   0.01436  -0.02225
   D65        3.13039   0.00211   0.04176   0.00000   0.04176  -3.11103
   D66       -3.13010  -0.00061  -0.01004   0.00000  -0.01003  -3.14013
   D67        0.03691   0.00118   0.01737   0.00000   0.01737   0.05427
   D68        0.02694   0.00004  -0.00597   0.00000  -0.00597   0.02097
   D69       -3.09720  -0.00066  -0.02312   0.00000  -0.02311  -3.12031
   D70        3.12039   0.00101   0.01853   0.00000   0.01853   3.13892
   D71       -0.00375   0.00031   0.00138   0.00000   0.00139  -0.00236
   D72        0.01208  -0.00032  -0.00634   0.00000  -0.00634   0.00574
   D73        3.10372   0.00075   0.02003   0.00000   0.02003   3.12375
   D74        3.12950  -0.00202  -0.03199   0.00000  -0.03199   3.09750
   D75       -0.06205  -0.00095  -0.00561   0.00000  -0.00562  -0.06767
   D76       -0.56006   0.00129   0.02560   0.00000   0.02560  -0.53446
   D77        2.60651   0.00307   0.05252   0.00000   0.05252   2.65902
   D78        0.02294  -0.00004  -0.01024   0.00000  -0.01025   0.01270
   D79        3.11148   0.00072   0.02036   0.00000   0.02036   3.13184
   D80       -3.06880  -0.00113  -0.03666   0.00000  -0.03667  -3.10547
   D81        0.01974  -0.00037  -0.00606   0.00000  -0.00607   0.01367
   D82       -0.03242   0.00038   0.01830   0.00000   0.01830  -0.01411
   D83        3.11598   0.00037   0.01380   0.00000   0.01381   3.12978
   D84       -3.12080  -0.00037  -0.01235   0.00000  -0.01235  -3.13314
   D85        0.02760  -0.00039  -0.01685   0.00000  -0.01684   0.01075
   D86        0.00739  -0.00037  -0.01013   0.00000  -0.01013  -0.00274
   D87        3.13141   0.00035   0.00713   0.00000   0.00713   3.13854
   D88       -3.14107  -0.00033  -0.00556   0.00000  -0.00555   3.13656
   D89       -0.01705   0.00039   0.01170   0.00000   0.01171  -0.00534
   D90       -0.13748   0.00024  -0.03474   0.00000  -0.03474  -0.17222
   D91        1.95971   0.00023  -0.03524   0.00000  -0.03525   1.92446
   D92       -2.22730  -0.00060  -0.05011   0.00000  -0.05011  -2.27740
   D93        3.01115   0.00022  -0.03941   0.00000  -0.03941   2.97174
   D94       -1.17485   0.00021  -0.03991   0.00000  -0.03991  -1.21476
   D95        0.92133  -0.00063  -0.05477   0.00000  -0.05477   0.86656
         Item               Value     Threshold  Converged?
 Maximum Force            0.011076     0.000450     NO 
 RMS     Force            0.001811     0.000300     NO 
 Maximum Displacement     0.187222     0.001800     NO 
 RMS     Displacement     0.062856     0.001200     NO 
 Predicted change in Energy=-1.554187D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.427023   -2.878128    2.192653
      2          6           0       -2.777538   -2.559609    2.286367
      3          6           0       -3.410980   -1.909209    1.235239
      4          6           0       -2.720556   -1.555673    0.075080
      5          6           0       -1.360749   -1.852633    0.027529
      6          6           0       -0.710360   -2.522939    1.055898
      7          1           0       -0.925725   -3.398921    3.001134
      8          1           0       -3.339106   -2.827282    3.174969
      9          1           0       -4.465681   -1.664334    1.288916
     10          1           0        0.344515   -2.757414    0.984582
     11         53           0       -0.155044   -1.273161   -1.654624
     12          6           0       -3.479702   -0.915129   -1.092637
     13          8           0       -2.908961   -1.002888   -2.207928
     14          8           0       -4.581120   -0.400825   -0.835311
     15          6           0        1.874690   -0.756087   -1.257708
     16          6           0        2.365402   -0.292545   -0.099493
     17          6           0        3.821232    0.067884   -0.116852
     18          6           0        4.264713    1.311732    0.345706
     19          6           0        4.762883   -0.829200   -0.628745
     20          6           0        5.608661    1.656222    0.275134
     21          1           0        3.549424    2.017879    0.754026
     22          6           0        6.109960   -0.486642   -0.693523
     23          1           0        4.432389   -1.803214   -0.972502
     24          6           0        6.537636    0.757947   -0.244478
     25          1           0        5.932023    2.630453    0.626322
     26          1           0        6.826338   -1.197948   -1.090862
     27          1           0        7.587644    1.025755   -0.292883
     28          6           0        0.012391    1.815699    0.150622
     29          6           0        0.139265    0.921086    1.212073
     30          6           0       -0.909828    0.785672    2.119532
     31          6           0       -2.071086    1.532152    1.959383
     32          6           0       -2.222553    2.415229    0.890678
     33          6           0       -1.161084    2.540650   -0.008519
     34          1           0        0.819868    1.931008   -0.564525
     35          1           0       -0.834143    0.081855    2.941838
     36          1           0       -2.881664    1.406975    2.670746
     37          1           0       -1.252360    3.218868   -0.851794
     38         16           0        1.620534   -0.017530    1.522805
     39          6           0       -3.485022    3.213039    0.707332
     40          1           0       -4.269708    2.874981    1.387577
     41          1           0       -3.306157    4.275798    0.900551
     42          1           0       -3.859062    3.125982   -0.316517
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390730   0.000000
     3  C    2.406560   1.388934   0.000000
     4  C    2.811802   2.429182   1.395579   0.000000
     5  C    2.396622   2.758525   2.380170   1.392667   0.000000
     6  C    1.389955   2.405956   2.775279   2.436902   1.389194
     7  H    1.084512   2.155122   3.393246   3.896251   3.379731
     8  H    2.150254   1.084722   2.147225   3.407185   3.843205
     9  H    3.394626   2.155517   1.084085   2.128537   3.356659
    10  H    2.147639   3.388360   3.858240   3.415557   2.154647
    11  I    4.358370   4.905490   4.399657   3.107015   2.149221
    12  C    4.342809   3.822959   2.532178   1.533024   2.573645
    13  O    5.007772   4.758082   3.595670   2.356522   2.848911
    14  O    5.025329   4.202158   2.816315   2.371537   3.636348
    15  C    5.225835   6.120162   5.956742   4.850973   3.649974
    16  C    5.130464   6.105878   6.145055   5.243371   4.041561
    17  C    6.446470   7.498196   7.618525   6.742978   5.528305
    18  C    7.304930   8.267209   8.371498   7.555741   6.462218
    19  C    7.104459   8.267415   8.452981   7.551490   6.243155
    20  C    8.587086   9.599303   9.746179   8.929285   7.806795
    21  H    7.127802   7.958135   8.006297   7.248716   6.294320
    22  C    8.417560   9.600237   9.817948   8.928134   7.628718
    23  H    6.745840   7.948296   8.148852   7.233486   5.879026
    24  C    9.088259  10.207048  10.405683   9.548250   8.323077
    25  H    9.324881  10.273701  10.405335   9.627805   8.581441
    26  H    9.040047  10.271039  10.522325   9.624478   8.289017
    27  H   10.133233  11.266959  11.485595  10.632880   9.405398
    28  C    5.317313   5.611455   5.174050   4.340605   3.918842
    29  C    4.224786   4.666592   4.540411   3.950400   3.368487
    30  C    3.700848   3.834981   3.781550   3.597279   3.397126
    31  C    4.463161   4.165153   3.763332   3.675197   3.961491
    32  C    5.508869   5.196630   4.497982   4.084271   4.438736
    33  C    5.854831   5.821689   5.139086   4.383925   4.397966
    34  H    5.981500   6.421414   5.990533   5.010054   4.406989
    35  H    3.110352   3.344213   3.676534   3.802414   3.537338
    36  H    4.550458   3.986524   3.652113   3.942172   4.463723
    37  H    6.817077   6.750187   5.942434   5.080447   5.148309
    38  S    4.233122   5.136948   5.383054   4.827717   3.806771
    39  C    6.598778   6.026388   5.149912   4.870808   5.534953
    40  H    6.467401   5.706940   4.863034   4.873727   5.715078
    41  H    7.508617   6.994477   6.194942   5.918647   6.488794
    42  H    6.946949   6.345916   5.287899   4.833988   5.580909
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144218   0.000000
     8  H    3.390191   2.486242   0.000000
     9  H    3.859266   4.297880   2.485722   0.000000
    10  H    1.082971   2.468101   4.286227   4.942209   0.000000
    11  I    3.035993   5.175798   5.989868   5.234409   3.068871
    12  C    3.856230   5.426876   4.678521   2.684261   4.725832
    13  O    4.218645   6.067003   5.699914   3.884432   4.884218
    14  O    4.802377   6.088416   4.848984   2.474293   5.755641
    15  C    3.893202   5.741483   7.149975   6.892787   3.372626
    16  C    3.971134   5.485890   7.049001   7.104449   3.366717
    17  C    5.350050   6.653884   8.395744   8.581940   4.613353
    18  C    6.321426   7.495479   9.107922   9.271807   5.686305
    19  C    5.971865   7.220787   9.170759   9.462625   5.083583
    20  C    7.616101   8.699641  10.419855  10.655807   6.906137
    21  H    6.233451   7.376868   8.762899   8.836669   5.755695
    22  C    7.329648   8.463612  10.475146  10.824103   6.419719
    23  H    5.574969   6.858969   8.868279   9.181991   4.631565
    24  C    8.061554   9.138672  11.049730  11.370653   7.226556
    25  H    8.418030   9.435136  11.056053  11.269271   7.770309
    26  H    7.947704   9.037876  11.143981  11.549483   6.982366
    27  H    9.125202  10.144248  12.094038  12.450756   8.270865
    28  C    4.490620   6.016456   6.475838   5.784417   4.660381
    29  C    3.550712   4.795560   5.477434   5.281650   3.691238
    30  C    3.481093   4.276482   4.479819   4.397334   3.926187
    31  C    4.371684   5.168421   4.700020   4.049832   5.018539
    32  C    5.167158   6.319820   5.826542   4.672585   5.775369
    33  C    5.193849   6.662726   6.610073   5.503235   5.596656
    34  H    4.980463   6.645989   7.343174   6.655732   4.960543
    35  H    3.218236   3.482485   3.846072   4.355388   3.644384
    36  H    4.771427   5.199181   4.288639   3.721761   5.531140
    37  H    6.074652   7.664651   7.558126   6.225250   6.452769
    38  S    3.453715   4.483603   5.934845   6.309413   3.069996
    39  C    6.381355   7.451815   6.526562   5.008863   7.098488
    40  H    6.474296   7.290243   6.047859   4.544615   7.292278
    41  H    7.279087   8.305433   7.458405   6.064692   7.924678
    42  H    6.611214   7.885787   6.921140   5.088471   7.346922
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.390777   0.000000
    13  O    2.821923   1.255915   0.000000
    14  O    4.585018   1.242516   2.245590   0.000000
    15  C    2.131836   5.359296   4.883353   6.479360   0.000000
    16  C    3.119726   5.961476   5.724421   6.986224   1.340571
    17  C    4.469218   7.431158   7.128439   8.446028   2.401979
    18  C    5.497021   8.185579   7.958649   9.087157   3.543871
    19  C    5.043366   8.256076   7.834614   9.356098   2.956789
    20  C    6.747261   9.543635   9.262091  10.454480   4.702273
    21  H    5.509593   7.837175   7.720682   8.630288   3.814013
    22  C    6.386908   9.607524   9.159741  10.692365   4.281170
    23  H    4.668060   7.962683   7.487470   9.122985   2.778425
    24  C    7.134836  10.191449   9.807847  11.194578   5.006197
    25  H    7.582433  10.203261   9.969810  11.038622   5.610719
    26  H    7.004511  10.309920   9.801119  11.438130   4.974123
    27  H    8.190761  11.264670  10.861008  12.264101   6.061657
    28  C    3.581620   4.604110   4.694836   5.194746   3.473561
    29  C    3.622056   4.666936   4.968879   5.312369   3.453176
    30  C    4.364945   4.451405   5.091403   4.859759   4.640722
    31  C    4.960045   4.157909   4.949237   4.224570   5.581653
    32  C    4.935319   4.074953   4.664336   4.058576   5.608939
    33  C    4.273983   4.300431   4.522072   4.586121   4.652405
    34  H    3.522139   5.183213   5.021223   5.889095   2.968775
    35  H    4.839908   4.926454   5.656998   5.342254   5.067160
    36  H    5.772903   4.462383   5.441474   4.295198   6.537161
    37  H    4.693289   4.702020   4.733566   4.917631   5.073802
    38  S    3.850369   5.801606   5.950263   6.645912   2.888133
    39  C    6.065771   4.503519   5.157967   4.079362   6.952830
    40  H    6.587301   4.597881   5.460509   3.971035   7.611558
    41  H    6.873818   5.563150   6.138805   5.148742   7.537845
    42  H    5.904468   4.132415   4.639795   3.637153   6.988005
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499883   0.000000
    18  C    2.525725   1.399212   0.000000
    19  C    2.513170   1.397678   2.404437   0.000000
    20  C    3.802205   2.423091   1.389190   2.776627   0.000000
    21  H    2.732848   2.152856   1.084900   3.389749   2.144899
    22  C    3.796348   2.424526   2.778324   1.391459   2.404467
    23  H    2.704940   2.146313   3.386544   1.084481   3.861076
    24  C    4.304892   2.805589   2.412711   2.411731   1.392799
    25  H    4.668137   3.402132   2.144223   3.861512   1.084906
    26  H    4.658596   3.403189   3.863178   2.146479   3.390423
    27  H    5.389538   3.890291   3.395799   3.396017   2.153255
    28  C    3.169213   4.199245   4.286523   5.492729   5.599925
    29  C    2.854610   4.006354   4.233500   5.275411   5.597551
    30  C    4.100458   5.282003   5.495368   6.506957   6.830106
    31  C    5.220241   6.416715   6.541780   7.679683   7.863243
    32  C    5.418654   6.561438   6.602978   7.850560   7.891951
    33  C    4.524531   5.563252   5.574494   6.843534   6.833163
    34  H    2.747566   3.560874   3.616487   4.813547   4.869606
    35  H    4.430233   5.570305   5.852421   6.701178   7.148403
    36  H    6.172058   7.381915   7.515689   8.621265   8.825343
    37  H    5.097468   6.017488   5.958965   7.253948   7.126390
    38  S    1.806187   2.745695   3.184993   3.893884   4.501475
    39  C    6.867864   7.997038   7.987749   9.281850   9.236100
    40  H    7.501286   8.695194   8.738740   9.968662  10.015242
    41  H    7.350948   8.339143   8.149332   9.670014   9.312749
    42  H    7.104744   8.269144   8.350195   9.490990   9.599376
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863207   0.000000
    23  H    4.285007   2.150683   0.000000
    24  C    3.393207   1.390522   3.394354   0.000000
    25  H    2.463399   3.389680   4.945962   2.152054   0.000000
    26  H    4.948063   1.084911   2.472114   2.150638   4.290125
    27  H    4.288071   2.152071   4.291921   1.084702   2.482151
    28  C    3.593824   6.572191   5.821883   6.622217   5.994343
    29  C    3.611364   6.423566   5.533995   6.564093   6.068038
    30  C    4.823677   7.668734   6.693451   7.813708   7.241810
    31  C    5.768790   8.834192   7.875012   8.920005   8.187372
    32  C    5.787251   8.964448   8.096602   8.987551   8.161698
    33  C    4.800380   7.905809   7.147403   7.905947   7.122026
    34  H    3.032589   5.817795   5.211637   5.845629   5.295419
    35  H    5.267862   7.858728   6.827291   8.059333   7.591967
    36  H    6.738390   9.785366   8.779176   9.881446   9.130040
    37  H    5.203667   8.243762   7.586320   8.192008   7.358424
    38  S    2.907667   5.028630   4.161941   5.282286   5.138524
    39  C    7.135406  10.378522   9.522082  10.362775   9.435396
    40  H    7.891440  11.107160  10.157853  11.133020  10.233016
    41  H    7.219325  10.671699  10.017375  10.516018   9.387562
    42  H    7.567008  10.610117   9.668271  10.663213   9.848849
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482179   0.000000
    28  C    7.553358   7.629230   0.000000
    29  C    7.383141   7.599619   1.393954   0.000000
    30  C    8.607534   8.836538   2.405836   1.393704   0.000000
    31  C    9.793957   9.930770   2.773606   2.411954   1.389748
    32  C    9.943037   9.978548   2.429423   2.813173   2.426682
    33  C    8.885240   8.883468   1.388497   2.409095   2.769779
    34  H    6.793016   6.833451   1.084782   2.153942   3.392315
    35  H    8.751202   9.070880   3.393188   2.154975   1.085023
    36  H   10.732223  10.887370   3.859227   3.389664   2.139624
    37  H    9.210363   9.125118   2.138532   3.387620   3.855716
    38  S    5.943487   6.323888   2.798167   1.780931   2.721020
    39  C   11.358453  11.330868   3.807150   4.317785   3.810256
    40  H   12.076989  12.117771   4.581322   4.825717   4.023651
    41  H   11.687390  11.430746   4.198481   4.818928   4.405597
    42  H   11.553085  11.637809   4.113784   4.815057   4.484347
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394596   0.000000
    33  C    2.391194   1.396783   0.000000
    34  H    3.858344   3.407112   2.145922   0.000000
    35  H    2.144437   3.402877   3.854500   4.295312   0.000000
    36  H    1.085699   2.149336   3.379952   4.943979   2.453931
    37  H    3.379059   2.150191   1.086013   2.456672   4.940385
    38  S    4.027428   4.592083   4.077578   2.965605   2.837071
    39  C    2.528286   1.504642   2.522942   4.668330   4.671670
    40  H    2.638956   2.156183   3.424092   5.532231   4.692589
    41  H    3.189689   2.153140   2.904907   4.966747   5.278907
    42  H    3.304069   2.154218   2.777870   4.835480   5.388296
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283208   0.000000
    38  S    4.859709   4.936245   0.000000
    39  C    2.735124   2.723176   6.096580   0.000000
    40  H    2.393372   3.773252   6.563525   1.092131   0.000000
    41  H    3.397636   2.899292   6.564461   1.094889   1.768590
    42  H    3.582462   2.662714   6.579571   1.093504   1.770754
                   41         42
    41  H    0.000000
    42  H    1.763246   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.871068   -1.090740    3.056503
      2          6           0       -3.186757   -0.682568    2.865487
      3          6           0       -3.700910   -0.579693    1.579329
      4          6           0       -2.922985   -0.871751    0.458090
      5          6           0       -1.598211   -1.239449    0.680112
      6          6           0       -1.068050   -1.371738    1.957331
      7          1           0       -1.463623   -1.188705    4.056781
      8          1           0       -3.814842   -0.454100    3.719848
      9          1           0       -4.727836   -0.273700    1.414916
     10          1           0       -0.039065   -1.677131    2.101379
     11         53           0       -0.260307   -1.617248   -0.958921
     12          6           0       -3.557326   -0.825701   -0.936777
     13          8           0       -2.943883   -1.474598   -1.819921
     14          8           0       -4.614236   -0.183219   -1.055111
     15          6           0        1.788432   -1.101241   -0.674087
     16          6           0        2.264812   -0.169533    0.163834
     17          6           0        3.748080    0.046166    0.108691
     18          6           0        4.288273    1.328621   -0.037233
     19          6           0        4.621114   -1.043493    0.171598
     20          6           0        5.661383    1.511792   -0.141472
     21          1           0        3.626576    2.187319   -0.079703
     22          6           0        5.996859   -0.859420    0.073631
     23          1           0        4.213880   -2.039913    0.303535
     24          6           0        6.522080    0.418173   -0.085900
     25          1           0        6.061184    2.512422   -0.267651
     26          1           0        6.658593   -1.717416    0.128261
     27          1           0        7.594410    0.563351   -0.160812
     28          6           0        0.120697    1.941742   -0.830751
     29          6           0        0.106862    1.661983    0.534772
     30          6           0       -0.993744    2.045704    1.298864
     31          6           0       -2.066842    2.694179    0.699414
     32          6           0       -2.078228    2.961900   -0.669196
     33          6           0       -0.966707    2.572639   -1.420195
     34          1           0        0.969731    1.648061   -1.438736
     35          1           0       -1.027986    1.820980    2.359808
     36          1           0       -2.919741    2.977602    1.308493
     37          1           0       -0.949446    2.765868   -2.488740
     38         16           0        1.471783    0.897875    1.386150
     39          6           0       -3.245748    3.650442   -1.322460
     40          1           0       -4.092281    3.731114   -0.637169
     41          1           0       -2.973124    4.661558   -1.641994
     42          1           0       -3.575800    3.105291   -2.211069
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2637135           0.1130134           0.1013763
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3362.4098555576 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3362.3727878553 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3362.3673685591 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.16D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.96D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Lowest energy guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    1.000000    0.000233   -0.000185    0.000129 Ang=   0.04 deg.
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999988   -0.003269    0.002847   -0.002154 Ang=  -0.55 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37850112.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   1774.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.38D-15 for   2536   2328.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   3542.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.23D-15 for   2587   2536.
 Error on total polarization charges =  0.06433
 SCF Done:  E(RwB97XD) =  -8316.25183738     A.U. after   11 cycles
            NFock= 11  Conv=0.38D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000120318   -0.000015328    0.000016624
      2        6           0.000014626   -0.000131299   -0.000052997
      3        6          -0.000067786   -0.000015892    0.000020300
      4        6           0.000127484    0.000060855    0.000106329
      5        6           0.000249768    0.000066305    0.000143767
      6        6           0.000002343    0.000200289    0.000272501
      7        1          -0.000000993    0.000017595    0.000007945
      8        1           0.000001750   -0.000013647   -0.000037231
      9        1           0.000027387    0.000018240    0.000046443
     10        1          -0.000011481    0.000032427   -0.000252375
     11       53          -0.000230754   -0.000072067    0.000235409
     12        6          -0.000022503    0.000163491    0.000317841
     13        8           0.000143153   -0.000195308   -0.000301147
     14        8          -0.000361412   -0.000082056   -0.000221341
     15        6          -0.000036349   -0.000258071   -0.000232158
     16        6           0.000401115    0.000246119    0.000054173
     17        6          -0.000123376    0.000056843    0.000100843
     18        6           0.000005764    0.000046023    0.000027795
     19        6           0.000013834    0.000049628   -0.000079180
     20        6           0.000009163    0.000005166    0.000010952
     21        1           0.000003392   -0.000024081   -0.000002927
     22        6           0.000004304   -0.000010953   -0.000016744
     23        1           0.000066157   -0.000027463    0.000025555
     24        6           0.000017441   -0.000004159   -0.000015751
     25        1           0.000005105    0.000008981    0.000020320
     26        1           0.000010687   -0.000013981    0.000017538
     27        1           0.000007015   -0.000003379    0.000010025
     28        6          -0.000054636   -0.000014901   -0.000222533
     29        6           0.000042180    0.000056623    0.000438365
     30        6           0.000165179   -0.000204430   -0.000216341
     31        6          -0.000005204    0.000348401   -0.000029444
     32        6          -0.000150616   -0.000321672    0.000412184
     33        6           0.000093381   -0.000121848   -0.000008483
     34        1          -0.000128450    0.000137840    0.000134063
     35        1           0.000080106    0.000038840   -0.000120474
     36        1          -0.000066387   -0.000042160   -0.000043314
     37        1           0.000014463    0.000026365   -0.000034820
     38       16          -0.000276045   -0.000285148   -0.000325524
     39        6           0.000142510    0.000146137   -0.000156175
     40        1           0.000037945   -0.000038989   -0.000010765
     41        1          -0.000028181    0.000073982   -0.000016538
     42        1          -0.000001758    0.000096684   -0.000022709
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000438365 RMS     0.000142536

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000998523 RMS     0.000190601
 Search for a local minimum.
 Step number  69 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   16   17   18   19   45
                                                     48   49   50   51   52
                                                     53   54   55   56   57
                                                     58   59   60   61   62
                                                     63   65   67   66   68
                                                     64   69
 ITU=  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1  1  1 -1 -1  0 -1
 ITU=  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1
 ITU=  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1
 ITU=  1 -1  1  0 -1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00000   0.00363   0.00547   0.00680   0.00766
     Eigenvalues ---    0.01304   0.01429   0.01546   0.01649   0.01711
     Eigenvalues ---    0.01729   0.01764   0.01845   0.01926   0.01999
     Eigenvalues ---    0.02121   0.02192   0.02285   0.02373   0.02389
     Eigenvalues ---    0.02449   0.02538   0.02569   0.02596   0.02639
     Eigenvalues ---    0.02717   0.02845   0.02849   0.02905   0.02954
     Eigenvalues ---    0.02961   0.03035   0.03390   0.04497   0.05708
     Eigenvalues ---    0.05861   0.07329   0.09949   0.10546   0.10696
     Eigenvalues ---    0.11019   0.11185   0.11211   0.11396   0.11579
     Eigenvalues ---    0.11771   0.12000   0.12146   0.12232   0.12248
     Eigenvalues ---    0.12306   0.12473   0.12504   0.12752   0.13848
     Eigenvalues ---    0.14563   0.15376   0.16193   0.16877   0.17702
     Eigenvalues ---    0.18176   0.18704   0.18787   0.19205   0.19296
     Eigenvalues ---    0.19433   0.19488   0.19639   0.19983   0.20369
     Eigenvalues ---    0.21523   0.21634   0.22935   0.23536   0.26162
     Eigenvalues ---    0.26836   0.28141   0.29597   0.30022   0.31694
     Eigenvalues ---    0.32616   0.33415   0.34104   0.34672   0.35472
     Eigenvalues ---    0.35755   0.35872   0.36024   0.36101   0.36156
     Eigenvalues ---    0.36175   0.36186   0.36263   0.36307   0.36385
     Eigenvalues ---    0.36516   0.36517   0.38229   0.38599   0.39850
     Eigenvalues ---    0.42026   0.42381   0.42479   0.42610   0.43474
     Eigenvalues ---    0.44593   0.47311   0.47686   0.47783   0.47864
     Eigenvalues ---    0.48017   0.48623   0.51683   0.51826   0.52008
     Eigenvalues ---    0.55157   0.59868   0.73556   0.82804   2.52653
 RFO step:  Lambda=-6.64893292D-05 EMin= 7.08768161D-07
 Quartic linear search produced a step of -0.02906.
 Iteration  1 RMS(Cart)=  0.03822019 RMS(Int)=  0.00226323
 Iteration  2 RMS(Cart)=  0.00235618 RMS(Int)=  0.00000730
 Iteration  3 RMS(Cart)=  0.00000873 RMS(Int)=  0.00000325
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000325
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62810  -0.00001   0.00000  -0.00005  -0.00005   2.62805
    R2        2.62664   0.00005   0.00000   0.00042   0.00042   2.62705
    R3        2.04943  -0.00001  -0.00000  -0.00004  -0.00004   2.04939
    R4        2.62470   0.00001   0.00000   0.00024   0.00024   2.62495
    R5        2.04983  -0.00003   0.00000  -0.00013  -0.00013   2.04970
    R6        2.63726   0.00004   0.00000  -0.00008  -0.00008   2.63718
    R7        2.04862  -0.00002  -0.00000  -0.00004  -0.00004   2.04859
    R8        2.63176   0.00010  -0.00000   0.00013   0.00013   2.63189
    R9        2.89700   0.00024  -0.00001  -0.00003  -0.00003   2.89696
   R10        2.62520  -0.00016  -0.00000  -0.00054  -0.00054   2.62465
   R11        4.06144  -0.00000  -0.00001  -0.00009  -0.00011   4.06133
   R12        2.04652  -0.00000   0.00000  -0.00023  -0.00023   2.04629
   R13        4.02859   0.00018  -0.00006   0.00417   0.00411   4.03270
   R14        2.37334   0.00035  -0.00000   0.00162   0.00162   2.37495
   R15        2.34802   0.00024   0.00000  -0.00023  -0.00023   2.34778
   R16        2.53331   0.00017   0.00001   0.00095   0.00096   2.53427
   R17        2.83437   0.00004  -0.00000  -0.00015  -0.00015   2.83422
   R18        3.41320  -0.00012   0.00001   0.00016   0.00017   3.41337
   R19        2.64413   0.00006  -0.00000   0.00033   0.00033   2.64446
   R20        2.64123   0.00009   0.00001   0.00073   0.00073   2.64196
   R21        2.62519   0.00002   0.00000   0.00014   0.00014   2.62533
   R22        2.05016  -0.00002  -0.00000  -0.00028  -0.00028   2.04988
   R23        2.62948   0.00003  -0.00000  -0.00020  -0.00020   2.62928
   R24        2.04937  -0.00001  -0.00000  -0.00006  -0.00006   2.04931
   R25        2.63201   0.00001  -0.00000  -0.00009  -0.00009   2.63192
   R26        2.05018   0.00002   0.00000   0.00001   0.00001   2.05019
   R27        2.62771   0.00001   0.00000  -0.00004  -0.00004   2.62767
   R28        2.05018   0.00001   0.00000   0.00002   0.00002   2.05020
   R29        2.04979   0.00001   0.00000   0.00000   0.00000   2.04979
   R30        2.63419   0.00005   0.00001  -0.00026  -0.00025   2.63394
   R31        2.62388  -0.00023  -0.00000  -0.00021  -0.00021   2.62367
   R32        2.04994  -0.00017  -0.00000  -0.00070  -0.00070   2.04924
   R33        2.63372  -0.00022  -0.00000  -0.00083  -0.00083   2.63289
   R34        3.36547  -0.00005   0.00001  -0.00130  -0.00129   3.36419
   R35        2.62624   0.00028   0.00001   0.00026   0.00027   2.62652
   R36        2.05040  -0.00011   0.00000  -0.00085  -0.00085   2.04954
   R37        2.63540  -0.00013  -0.00001   0.00023   0.00022   2.63563
   R38        2.05167   0.00003   0.00000   0.00019   0.00019   2.05186
   R39        2.63954  -0.00003   0.00000   0.00018   0.00019   2.63973
   R40        2.84336   0.00004   0.00000   0.00009   0.00009   2.84345
   R41        2.05227   0.00004   0.00000   0.00010   0.00010   2.05236
   R42        2.06383  -0.00002   0.00000   0.00011   0.00011   2.06394
   R43        2.06904   0.00006  -0.00000   0.00097   0.00097   2.07001
   R44        2.06642   0.00001   0.00000  -0.00082  -0.00082   2.06561
    A1        2.09125  -0.00001  -0.00000   0.00048   0.00048   2.09173
    A2        2.10437   0.00000  -0.00000  -0.00033  -0.00033   2.10405
    A3        2.08755   0.00000   0.00000  -0.00016  -0.00016   2.08740
    A4        2.09339   0.00004   0.00000   0.00080   0.00079   2.09418
    A5        2.09604  -0.00001  -0.00000  -0.00047  -0.00047   2.09556
    A6        2.09371  -0.00003   0.00000  -0.00032  -0.00031   2.09340
    A7        2.12014  -0.00005  -0.00000  -0.00124  -0.00124   2.11889
    A8        2.10831  -0.00001  -0.00000  -0.00044  -0.00044   2.10787
    A9        2.05472   0.00006   0.00000   0.00165   0.00166   2.05637
   A10        2.04588  -0.00001   0.00001   0.00015   0.00015   2.04604
   A11        2.08757   0.00013   0.00001   0.00148   0.00149   2.08906
   A12        2.14909  -0.00013  -0.00001  -0.00186  -0.00188   2.14721
   A13        2.13500   0.00004  -0.00000   0.00136   0.00135   2.13635
   A14        2.11413  -0.00006  -0.00001  -0.00445  -0.00446   2.10967
   A15        2.03403   0.00003   0.00002   0.00308   0.00310   2.03712
   A16        2.07982  -0.00000   0.00000  -0.00149  -0.00150   2.07832
   A17        2.09527   0.00025   0.00001   0.00307   0.00307   2.09833
   A18        2.10802  -0.00025  -0.00001  -0.00148  -0.00150   2.10652
   A19        2.04182   0.00029   0.00003  -0.00367  -0.00364   2.03818
   A20        2.00665  -0.00030  -0.00000  -0.00237  -0.00237   2.00428
   A21        2.04223   0.00042  -0.00000   0.00257   0.00256   2.04479
   A22        2.23403  -0.00013   0.00000  -0.00030  -0.00030   2.23374
   A23        2.20588  -0.00032  -0.00000  -0.00326  -0.00327   2.20261
   A24        2.01351   0.00061  -0.00002   0.00406   0.00404   2.01755
   A25        2.31543  -0.00053  -0.00000  -0.00246  -0.00246   2.31297
   A26        1.95421  -0.00008   0.00002  -0.00163  -0.00162   1.95260
   A27        2.11465  -0.00012   0.00003   0.00063   0.00066   2.11531
   A28        2.09895   0.00019  -0.00003   0.00035   0.00032   2.09927
   A29        2.06930  -0.00007  -0.00001  -0.00091  -0.00091   2.06838
   A30        2.10631   0.00004   0.00000   0.00049   0.00049   2.10679
   A31        2.08756  -0.00003   0.00000  -0.00033  -0.00033   2.08723
   A32        2.08927  -0.00001  -0.00000  -0.00015  -0.00015   2.08912
   A33        2.10746   0.00001   0.00001   0.00039   0.00040   2.10786
   A34        2.07972   0.00006  -0.00001   0.00129   0.00128   2.08100
   A35        2.09599  -0.00007   0.00000  -0.00170  -0.00170   2.09429
   A36        2.09935  -0.00000   0.00000   0.00007   0.00008   2.09942
   A37        2.08815  -0.00000  -0.00000  -0.00033  -0.00033   2.08782
   A38        2.09568   0.00000  -0.00000   0.00026   0.00026   2.09594
   A39        2.09794   0.00002  -0.00000   0.00021   0.00021   2.09816
   A40        2.08851  -0.00001   0.00000  -0.00035  -0.00035   2.08816
   A41        2.09672  -0.00001   0.00000   0.00012   0.00012   2.09684
   A42        2.08586  -0.00001  -0.00000  -0.00024  -0.00024   2.08562
   A43        2.09794   0.00000   0.00000   0.00018   0.00019   2.09812
   A44        2.09937   0.00000   0.00000   0.00005   0.00005   2.09942
   A45        2.09356   0.00004   0.00000  -0.00031  -0.00031   2.09325
   A46        2.09725   0.00008   0.00001   0.00135   0.00135   2.09860
   A47        2.09213  -0.00011  -0.00001  -0.00095  -0.00096   2.09117
   A48        2.08248  -0.00006  -0.00001  -0.00012  -0.00013   2.08235
   A49        2.14934  -0.00013   0.00002  -0.00086  -0.00084   2.14849
   A50        2.05022   0.00018  -0.00001   0.00112   0.00111   2.05133
   A51        2.09643   0.00004   0.00001   0.00078   0.00079   2.09721
   A52        2.09899  -0.00012   0.00000  -0.00283  -0.00283   2.09617
   A53        2.08753   0.00009  -0.00001   0.00201   0.00199   2.08952
   A54        2.11669  -0.00006  -0.00000  -0.00058  -0.00058   2.11611
   A55        2.07878   0.00006  -0.00000   0.00048   0.00047   2.07925
   A56        2.08750   0.00000   0.00000   0.00003   0.00003   2.08754
   A57        2.05743  -0.00003  -0.00000  -0.00038  -0.00039   2.05704
   A58        2.11795   0.00041   0.00003   0.00145   0.00146   2.11941
   A59        2.10781  -0.00038  -0.00002  -0.00109  -0.00113   2.10668
   A60        2.11951   0.00007   0.00001   0.00060   0.00061   2.12012
   A61        2.07840  -0.00005   0.00000  -0.00072  -0.00072   2.07768
   A62        2.08527  -0.00002  -0.00001   0.00012   0.00011   2.08538
   A63        1.84060   0.00055   0.00000   0.00327   0.00327   1.84387
   A64        1.94209  -0.00009  -0.00000  -0.00027  -0.00028   1.94181
   A65        1.93489   0.00005  -0.00002  -0.00020  -0.00021   1.93467
   A66        1.93786   0.00008   0.00002   0.00072   0.00074   1.93860
   A67        1.88379   0.00001   0.00001  -0.00275  -0.00274   1.88105
   A68        1.88891   0.00002   0.00002   0.00163   0.00164   1.89056
   A69        1.87380  -0.00008  -0.00002   0.00086   0.00083   1.87464
    D1        0.01971  -0.00001  -0.00002  -0.00064  -0.00066   0.01905
    D2       -3.13262  -0.00003  -0.00002   0.00022   0.00020  -3.13243
    D3       -3.12573   0.00002  -0.00000  -0.00190  -0.00190  -3.12763
    D4        0.00512  -0.00001  -0.00001  -0.00104  -0.00104   0.00408
    D5       -0.00056   0.00001   0.00003  -0.00595  -0.00593  -0.00649
    D6        3.12737   0.00008   0.00002   0.00284   0.00288   3.13025
    D7       -3.13835  -0.00002   0.00001  -0.00471  -0.00470   3.14014
    D8       -0.01041   0.00005   0.00001   0.00409   0.00410  -0.00631
    D9       -0.00558   0.00002  -0.00001   0.00669   0.00668   0.00110
   D10        3.12944  -0.00005  -0.00000   0.00288   0.00288   3.13232
   D11       -3.13644   0.00004  -0.00001   0.00583   0.00582  -3.13062
   D12       -0.00142  -0.00003   0.00000   0.00202   0.00202   0.00060
   D13       -0.02687  -0.00003   0.00004  -0.00577  -0.00573  -0.03260
   D14        3.07756  -0.00026   0.00003  -0.01232  -0.01229   3.06526
   D15        3.12110   0.00004   0.00002  -0.00206  -0.00203   3.11907
   D16       -0.05766  -0.00019   0.00002  -0.00861  -0.00859  -0.06625
   D17        0.04696   0.00003  -0.00003  -0.00102  -0.00104   0.04591
   D18       -3.08582  -0.00014  -0.00009  -0.00036  -0.00045  -3.08627
   D19       -3.05605   0.00027  -0.00002   0.00570   0.00568  -3.05037
   D20        0.09436   0.00010  -0.00008   0.00636   0.00627   0.10063
   D21       -2.77852   0.00028   0.00006   0.02797   0.02803  -2.75049
   D22        0.34000  -0.00016   0.00006   0.02366   0.02372   0.36372
   D23        0.32360   0.00004   0.00005   0.02107   0.02112   0.34472
   D24       -2.84107  -0.00041   0.00006   0.01675   0.01681  -2.82426
   D25       -0.03388  -0.00002   0.00000   0.00688   0.00688  -0.02699
   D26        3.12147  -0.00009   0.00000  -0.00201  -0.00200   3.11947
   D27        3.09928   0.00014   0.00006   0.00622   0.00628   3.10556
   D28       -0.02855   0.00007   0.00006  -0.00268  -0.00261  -0.03116
   D29        2.55901   0.00091   0.00003   0.00408   0.00411   2.56312
   D30       -0.57425   0.00075  -0.00003   0.00470   0.00468  -0.56958
   D31       -0.44710   0.00083   0.00002   0.00416   0.00418  -0.44292
   D32       -3.08222  -0.00035  -0.00003  -0.00843  -0.00846  -3.09067
   D33        0.06968  -0.00012  -0.00002  -0.00499  -0.00501   0.06467
   D34        2.25272   0.00015   0.00001   0.02160   0.02161   2.27433
   D35       -0.86267   0.00012   0.00004   0.01838   0.01842  -0.84425
   D36       -0.89704  -0.00003   0.00001   0.01885   0.01886  -0.87818
   D37        2.27076  -0.00007   0.00003   0.01564   0.01567   2.28643
   D38       -0.87629  -0.00100   0.00003  -0.00278  -0.00274  -0.87903
   D39        2.27534  -0.00078   0.00004   0.00055   0.00058   2.27592
   D40       -3.09587  -0.00005   0.00003  -0.00425  -0.00422  -3.10009
   D41        0.03453  -0.00002   0.00003  -0.00271  -0.00268   0.03185
   D42        0.01996  -0.00001   0.00001  -0.00107  -0.00106   0.01889
   D43       -3.13283   0.00002   0.00001   0.00047   0.00048  -3.13235
   D44        3.10152   0.00004  -0.00003   0.00313   0.00310   3.10462
   D45       -0.04562   0.00000  -0.00003  -0.00088  -0.00092  -0.04653
   D46       -0.01455   0.00001  -0.00001  -0.00002  -0.00003  -0.01458
   D47        3.12150  -0.00003  -0.00001  -0.00404  -0.00404   3.11746
   D48       -0.01336   0.00001  -0.00000   0.00108   0.00108  -0.01229
   D49        3.12713   0.00002  -0.00000   0.00171   0.00171   3.12884
   D50        3.13943  -0.00002  -0.00000  -0.00046  -0.00046   3.13897
   D51       -0.00326  -0.00000  -0.00000   0.00017   0.00017  -0.00309
   D52        0.00251  -0.00000   0.00000   0.00111   0.00111   0.00362
   D53        3.13777  -0.00002   0.00001  -0.00154  -0.00153   3.13625
   D54       -3.13349   0.00003  -0.00000   0.00515   0.00515  -3.12834
   D55        0.00178   0.00001   0.00001   0.00251   0.00251   0.00429
   D56        0.00095  -0.00000  -0.00001   0.00001   0.00000   0.00096
   D57       -3.13449   0.00001  -0.00000   0.00102   0.00102  -3.13347
   D58       -3.13953  -0.00002  -0.00001  -0.00063  -0.00063  -3.14017
   D59        0.00821  -0.00000  -0.00000   0.00038   0.00038   0.00859
   D60        0.00444  -0.00000   0.00001  -0.00110  -0.00109   0.00334
   D61        3.13987  -0.00002   0.00000  -0.00210  -0.00210   3.13777
   D62       -3.13080   0.00002  -0.00000   0.00156   0.00156  -3.12924
   D63        0.00464   0.00001  -0.00001   0.00056   0.00055   0.00519
   D64       -0.02225   0.00009   0.00003  -0.00015  -0.00012  -0.02237
   D65       -3.11103   0.00022   0.00008  -0.00346  -0.00338  -3.11442
   D66       -3.14013  -0.00007  -0.00002  -0.00455  -0.00457   3.13849
   D67        0.05427   0.00006   0.00003  -0.00786  -0.00783   0.04644
   D68        0.02097  -0.00001  -0.00001   0.00036   0.00035   0.02132
   D69       -3.12031  -0.00009  -0.00004   0.00010   0.00006  -3.12025
   D70        3.13892   0.00016   0.00004   0.00478   0.00481  -3.13946
   D71       -0.00236   0.00007   0.00000   0.00452   0.00452   0.00216
   D72        0.00574  -0.00010  -0.00001  -0.00020  -0.00022   0.00552
   D73        3.12375  -0.00000   0.00004  -0.00243  -0.00239   3.12137
   D74        3.09750  -0.00023  -0.00006   0.00286   0.00280   3.10030
   D75       -0.06767  -0.00014  -0.00001   0.00064   0.00063  -0.06704
   D76       -0.53446  -0.00034   0.00005   0.00480   0.00484  -0.52962
   D77        2.65902  -0.00020   0.00010   0.00158   0.00168   2.66070
   D78        0.01270   0.00002  -0.00002   0.00037   0.00035   0.01305
   D79        3.13184   0.00004   0.00004  -0.00333  -0.00329   3.12855
   D80       -3.10547  -0.00007  -0.00007   0.00265   0.00258  -3.10289
   D81        0.01367  -0.00005  -0.00001  -0.00105  -0.00106   0.01261
   D82       -0.01411   0.00006   0.00004  -0.00017  -0.00013  -0.01425
   D83        3.12978   0.00010   0.00003   0.00880   0.00883   3.13861
   D84       -3.13314   0.00004  -0.00002   0.00354   0.00352  -3.12962
   D85        0.01075   0.00009  -0.00003   0.01251   0.01248   0.02323
   D86       -0.00274  -0.00007  -0.00002  -0.00019  -0.00021  -0.00296
   D87        3.13854   0.00002   0.00001   0.00007   0.00008   3.13861
   D88        3.13656  -0.00011  -0.00001  -0.00910  -0.00910   3.12746
   D89       -0.00534  -0.00002   0.00002  -0.00884  -0.00881  -0.01416
   D90       -0.17222  -0.00004  -0.00007  -0.14595  -0.14601  -0.31824
   D91        1.92446  -0.00005  -0.00007  -0.14974  -0.14980   1.77466
   D92       -2.27740  -0.00006  -0.00010  -0.14832  -0.14841  -2.42582
   D93        2.97174   0.00000  -0.00008  -0.13672  -0.13680   2.83494
   D94       -1.21476  -0.00000  -0.00008  -0.14051  -0.14059  -1.35535
   D95        0.86656  -0.00002  -0.00010  -0.13910  -0.13920   0.72736
         Item               Value     Threshold  Converged?
 Maximum Force            0.000999     0.000450     NO 
 RMS     Force            0.000191     0.000300     YES
 Maximum Displacement     0.263913     0.001800     NO 
 RMS     Displacement     0.038271     0.001200     NO 
 Predicted change in Energy=-3.887050D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.411288   -2.869758    2.204491
      2          6           0       -2.763036   -2.557149    2.299962
      3          6           0       -3.401915   -1.910350    1.249734
      4          6           0       -2.716118   -1.561980    0.085326
      5          6           0       -1.355200   -1.853807    0.035812
      6          6           0       -0.697418   -2.513219    1.066132
      7          1           0       -0.906388   -3.386118    3.013545
      8          1           0       -3.321447   -2.826077    3.190090
      9          1           0       -4.457050   -1.668280    1.307100
     10          1           0        0.357740   -2.744253    0.989764
     11         53           0       -0.164629   -1.277738   -1.658175
     12          6           0       -3.480579   -0.940237   -1.089043
     13          8           0       -2.921149   -1.063669   -2.207646
     14          8           0       -4.574958   -0.409408   -0.835875
     15          6           0        1.867748   -0.754281   -1.271606
     16          6           0        2.359645   -0.290394   -0.113445
     17          6           0        3.816230    0.066874   -0.124876
     18          6           0        4.264014    1.299903    0.362371
     19          6           0        4.756289   -0.823370   -0.652458
     20          6           0        5.609567    1.640342    0.301972
     21          1           0        3.550804    2.000414    0.783442
     22          6           0        6.104580   -0.484461   -0.708249
     23          1           0        4.425235   -1.791234   -1.012559
     24          6           0        6.536297    0.749050   -0.233312
     25          1           0        5.935672    2.605861    0.674082
     26          1           0        6.819076   -1.191308   -1.116802
     27          1           0        7.587634    1.013055   -0.272984
     28          6           0        0.005827    1.819364    0.139414
     29          6           0        0.132844    0.925673    1.201448
     30          6           0       -0.915487    0.791852    2.109350
     31          6           0       -2.076761    1.538794    1.950217
     32          6           0       -2.228577    2.421025    0.880711
     33          6           0       -1.167432    2.544549   -0.019288
     34          1           0        0.813521    1.937625   -0.574442
     35          1           0       -0.837956    0.086614    2.929669
     36          1           0       -2.888113    1.412325    2.660619
     37          1           0       -1.258468    3.221973   -0.863293
     38         16           0        1.612136   -0.016183    1.507872
     39          6           0       -3.485386    3.228900    0.702213
     40          1           0       -4.312023    2.807793    1.278595
     41          1           0       -3.336091    4.261204    1.036826
     42          1           0       -3.783036    3.265639   -0.348911
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390705   0.000000
     3  C    2.407202   1.389062   0.000000
     4  C    2.811357   2.428410   1.395537   0.000000
     5  C    2.395511   2.757366   2.380304   1.392736   0.000000
     6  C    1.390178   2.406459   2.776953   2.437619   1.388906
     7  H    1.084490   2.154885   3.393608   3.895776   3.378802
     8  H    2.149888   1.084653   2.147093   3.406453   3.841992
     9  H    3.394927   2.155353   1.084066   2.129525   3.357391
    10  H    2.149598   3.389818   3.859790   3.415315   2.153388
    11  I    4.359917   4.904636   4.397289   3.103335   2.149164
    12  C    4.341933   3.822908   2.533216   1.533006   2.572381
    13  O    5.000860   4.751212   3.591864   2.355435   2.847740
    14  O    5.030503   4.210621   2.824645   2.373251   3.634965
    15  C    5.225952   6.119689   5.955082   4.848244   3.647697
    16  C    5.123074   6.099555   6.138248   5.236393   4.033188
    17  C    6.432473   7.486793   7.609243   6.735646   5.518924
    18  C    7.279322   8.246850   8.358205   7.549130   6.451983
    19  C    7.098512   8.262143   8.447257   7.544981   6.235849
    20  C    8.558796   9.576605   9.732033   8.922938   7.796659
    21  H    7.096500   7.933208   7.990732   7.242398   6.283538
    22  C    8.406068   9.590620   9.810214   8.921633   7.620831
    23  H    6.751120   7.951770   8.148400   7.228889   5.875068
    24  C    9.066575  10.189506  10.394224   9.541991   8.314026
    25  H    9.289908  10.245374  10.388362   9.621383   8.570464
    26  H    9.032557  10.264339  10.515996   9.617819   8.281679
    27  H   10.109140  11.247345  11.473236  10.626688   9.396197
    28  C    5.316073   5.611456   5.172648   4.341129   3.918586
    29  C    4.218499   4.660783   4.532094   3.943442   3.361323
    30  C    3.696250   3.829567   3.771360   3.588798   3.390048
    31  C    4.465741   4.167739   3.760758   3.674425   3.961735
    32  C    5.514775   5.204051   4.502634   4.090803   4.444191
    33  C    5.858275   5.826851   5.142903   4.390097   4.402707
    34  H    5.981904   6.423157   5.992030   5.014068   4.410297
    35  H    3.097536   3.330458   3.658406   3.786244   3.522384
    36  H    4.552505   3.987787   3.646198   3.938046   4.461732
    37  H    6.822305   6.757822   5.949789   5.090268   5.155705
    38  S    4.215361   5.121137   5.366117   4.811124   3.787995
    39  C    6.614556   6.045904   5.169007   4.891304   5.551189
    40  H    6.442525   5.676721   4.805205   4.802678   5.658430
    41  H    7.477896   6.958006   6.175576   5.932891   6.505331
    42  H    7.056072   6.477792   5.430633   4.963142   5.679008
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144304   0.000000
     8  H    3.390370   2.485422   0.000000
     9  H    3.860936   4.297688   2.485103   0.000000
    10  H    1.082851   2.470971   4.287720   4.943746   0.000000
    11  I    3.038441   5.178846   5.989034   5.231660   3.071663
    12  C    3.855520   5.425866   4.678962   2.687945   4.723198
    13  O    4.214713   6.059197   5.692264   3.883039   4.878412
    14  O    4.804058   6.094033   4.860038   2.488173   5.754647
    15  C    3.890881   5.743250   7.150302   6.891168   3.369556
    16  C    3.959543   5.479831   7.043993   7.098159   3.353523
    17  C    5.333704   6.638973   8.384784   8.573709   4.594128
    18  C    6.296902   7.464622   9.086194   9.260647   5.657543
    19  C    5.962554   7.216174   9.166560   9.457239   5.072861
    20  C    7.590393   8.664618  10.394861  10.643967   6.876003
    21  H    6.204852   7.338573   8.735834   8.823790   5.722770
    22  C    7.316520   8.451334  10.465668  10.817167   6.404380
    23  H    5.575283   6.868724   8.873795   9.181009   4.632716
    24  C    8.040994   9.112369  11.030700  11.360900   7.202337
    25  H    8.387882   9.390990  11.024088  11.255118   7.735419
    26  H    7.937905   9.031044  11.137863  11.543563   6.971236
    27  H    9.103291  10.114465  12.072276  12.440283   8.245196
    28  C    4.486049   6.015797   6.477461   5.783116   4.655485
    29  C    3.540285   4.791163   5.473797   5.273224   3.682898
    30  C    3.472658   4.274704   4.477282   4.386175   3.921558
    31  C    4.370699   5.172543   4.705170   4.045331   5.019338
    32  C    5.169681   6.326143   5.836067   4.676572   5.777631
    33  C    5.194234   6.666261   6.616911   5.507161   5.596049
    34  H    4.978396   6.646351   7.345918   6.657453   4.957263
    35  H    3.201821   3.474420   3.836577   4.337077   3.634106
    36  H    4.769846   5.203542   4.293270   3.712642   5.532129
    37  H    6.076997   7.669466   7.567345   6.233468   6.453046
    38  S    3.429922   4.468387   5.921622   6.293232   3.047017
    39  C    6.393523   7.466723   6.548217   5.029155   7.108506
    40  H    6.436123   7.278251   6.031214   4.478513   7.260531
    41  H    7.270232   8.263923   7.407180   6.040562   7.919787
    42  H    6.702133   7.989186   7.060212   5.247878   7.420032
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.381322   0.000000
    13  O    2.818891   1.256770   0.000000
    14  O    4.569593   1.242393   2.246085   0.000000
    15  C    2.134010   5.354672   4.889318   6.466627   0.000000
    16  C    3.119775   5.956702   5.733273   6.973148   1.341078
    17  C    4.472832   7.428816   7.142012   8.434714   2.405383
    18  C    5.508150   8.191675   7.988619   9.082123   3.554102
    19  C    5.043149   8.249257   7.837054   9.342226   2.954959
    20  C    6.760082   9.551180   9.294244  10.450872   4.712915
    21  H    5.523787   7.848182   7.760244   8.628873   3.826780
    22  C    6.390199   9.603542   9.167741  10.680565   4.282630
    23  H    4.663405   7.951851   7.478432   9.107367   2.771843
    24  C    7.144265  10.194301   9.829916  11.187722   5.013323
    25  H    7.598384  10.215146  10.010649  11.038350   5.623545
    26  H    7.005191  10.302752   9.801950  11.424286   4.972988
    27  H    8.201467  11.268834  10.885321  12.258421   6.069416
    28  C    3.585028   4.612974   4.731571   5.186734   3.475827
    29  C    3.622286   4.667418   4.990620   5.300616   3.456607
    30  C    4.363627   4.450791   5.109021   4.848619   4.644113
    31  C    4.960806   4.165741   4.977312   4.218862   5.585471
    32  C    4.938286   4.092129   4.707516   4.057527   5.612033
    33  C    4.278019   4.317262   4.569866   4.583002   4.654342
    34  H    3.531262   5.194824   5.061905   5.883249   2.973850
    35  H    4.833543   4.918122   5.661701   5.328278   5.067411
    36  H    5.771116   4.466041   5.461835   4.288313   6.540243
    37  H    4.698481   4.723635   4.789418   4.918007   5.074499
    38  S    3.843471   5.790819   5.954241   6.627814   2.887148
    39  C    6.075248   4.537656   5.216492   4.097581   6.958285
    40  H    6.520510   4.510514   5.392275   3.858821   7.575055
    41  H    6.928281   5.620959   6.249244   5.182318   7.587087
    42  H    5.953933   4.281199   4.789641   3.790811   6.995890
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499804   0.000000
    18  C    2.526275   1.399385   0.000000
    19  C    2.513663   1.398066   2.404267   0.000000
    20  C    3.802934   2.423645   1.389266   2.776490   0.000000
    21  H    2.733326   2.152689   1.084751   3.389508   2.144754
    22  C    3.796840   2.425045   2.778105   1.391353   2.404240
    23  H    2.706952   2.147425   3.386968   1.084449   3.860874
    24  C    4.305722   2.806402   2.412789   2.411767   1.392753
    25  H    4.668669   3.402473   2.144093   3.861383   1.084913
    26  H    4.658852   3.403531   3.862956   2.146179   3.390291
    27  H    5.390390   3.891103   3.395940   3.396023   2.153326
    28  C    3.171037   4.202409   4.295544   5.493450   5.608954
    29  C    2.857692   4.007992   4.232099   5.279428   5.595918
    30  C    4.103482   5.282661   5.489743   6.511956   6.823699
    31  C    5.223632   6.418715   6.540928   7.684029   7.861720
    32  C    5.421431   6.564520   6.609033   7.852710   7.898157
    33  C    4.526151   5.566589   5.585285   6.843556   6.844597
    34  H    2.750833   3.566241   3.631832   4.814000   4.884519
    35  H    4.430274   5.567053   5.838936   6.704870   7.133681
    36  H    6.175244   7.383592   7.513155   8.626221   8.821891
    37  H    5.098013   6.021002   5.974480   7.251658   7.143479
    38  S    1.806275   2.744229   3.174383   3.899266   4.491961
    39  C    6.871326   7.999755   7.993104   9.283385   9.241313
    40  H    7.486501   8.692000   8.755661   9.957338  10.037662
    41  H    7.381164   8.372434   8.184485   9.705318   9.350600
    42  H    7.101644   8.248099   8.314147   9.472708   9.554382
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862838   0.000000
    23  H    4.285656   2.149527   0.000000
    24  C    3.393063   1.390501   3.393650   0.000000
    25  H    2.462950   3.389610   4.945769   2.152176   0.000000
    26  H    4.947689   1.084921   2.470072   2.150699   4.290240
    27  H    4.287996   2.152082   4.290895   1.084703   2.482527
    28  C    3.607549   6.574263   5.821909   6.628087   6.005623
    29  C    3.607249   6.426278   5.541482   6.564598   6.064154
    30  C    4.813149   7.671322   6.703877   7.811465   7.231114
    31  C    5.765756   8.837157   7.883088   8.920553   8.183290
    32  C    5.795482   8.967059   8.099432   8.992195   8.168955
    33  C    4.816867   7.907701   7.145875   7.913095   7.137129
    34  H    3.056225   5.820628   5.209684   5.854848   5.314300
    35  H    5.246916   7.858714   6.838761   8.051266   7.570754
    36  H    6.732703   9.788544   8.788633   9.881006   9.123050
    37  H    5.228101   8.244766   7.580171   8.201865   7.382328
    38  S    2.889618   5.031156   4.173356   5.278699   5.124771
    39  C    7.143090  10.380072   9.524710  10.366243   9.441679
    40  H    7.919664  11.103698  10.136079  11.144969  10.267496
    41  H    7.252909  10.709477  10.053366  10.555213   9.425356
    42  H    7.527830  10.580989   9.663752  10.622392   9.794647
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482323   0.000000
    28  C    7.553978   7.635705   0.000000
    29  C    7.386582   7.599702   1.393820   0.000000
    30  C    8.611878   8.833318   2.405254   1.393267   0.000000
    31  C    9.797754   9.930737   2.773968   2.412245   1.389893
    32  C    9.944799   9.983555   2.429831   2.813407   2.426513
    33  C    8.885127   8.891626   1.388386   2.408667   2.768849
    34  H    6.793458   6.843559   1.084410   2.154333   3.391902
    35  H    8.754265   9.061227   3.391152   2.152491   1.084572
    36  H   10.736728  10.886078   3.859669   3.390013   2.140125
    37  H    9.208042   9.136810   2.138031   3.387020   3.854832
    38  S    5.948282   6.319600   2.796809   1.780250   2.720951
    39  C   11.359093  11.334581   3.806849   4.318065   3.810986
    40  H   12.067813  12.133849   4.573680   4.827543   4.036165
    41  H   11.725844  11.471435   4.235132   4.815224   4.364176
    42  H   11.526440  11.591895   4.084808   4.818005   4.515031
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394713   0.000000
    33  C    2.391103   1.396884   0.000000
    34  H    3.858328   3.406685   2.144931   0.000000
    35  H    2.145412   3.403165   3.853096   4.293298   0.000000
    36  H    1.085798   2.149543   3.380026   4.944052   2.456225
    37  H    3.379132   2.150390   1.086064   2.454816   4.939015
    38  S    4.027603   4.591774   4.076220   2.964992   2.834612
    39  C    2.529466   1.504690   2.522263   4.666673   4.673800
    40  H    2.656658   2.156073   3.412074   5.519252   4.711688
    41  H    3.135556   2.153420   2.960635   5.021403   5.220224
    42  H    3.343554   2.154457   2.733131   4.789867   5.434039
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283518   0.000000
    38  S    4.860216   4.934414   0.000000
    39  C    2.737158   2.722136   6.096260   0.000000
    40  H    2.425869   3.752790   6.566816   1.092189   0.000000
    41  H    3.309607   3.001162   6.557658   1.095402   1.767286
    42  H    3.645947   2.576808   6.582240   1.093072   1.771503
                   41         42
    41  H    0.000000
    42  H    1.763852   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.851262   -1.068981    3.067748
      2          6           0       -3.168808   -0.665105    2.880617
      3          6           0       -3.689167   -0.566987    1.596447
      4          6           0       -2.916587   -0.867693    0.473853
      5          6           0       -1.590122   -1.231808    0.692087
      6          6           0       -1.051242   -1.351737    1.966562
      7          1           0       -1.439518   -1.161170    4.066792
      8          1           0       -3.793612   -0.435377    3.736957
      9          1           0       -4.716962   -0.261711    1.436304
     10          1           0       -0.021418   -1.656546    2.104830
     11         53           0       -0.267657   -1.620863   -0.956740
     12          6           0       -3.558187   -0.843514   -0.918222
     13          8           0       -2.959781   -1.526333   -1.787209
     14          8           0       -4.606162   -0.189023   -1.048337
     15          6           0        1.785059   -1.104378   -0.685450
     16          6           0        2.263156   -0.170949    0.150388
     17          6           0        3.746609    0.044339    0.101088
     18          6           0        4.289072    1.328573   -0.020385
     19          6           0        4.619255   -1.046904    0.148708
     20          6           0        5.662893    1.512482   -0.114468
     21          1           0        3.628459    2.188446   -0.050286
     22          6           0        5.995424   -0.862278    0.059629
     23          1           0        4.212670   -2.045448    0.265450
     24          6           0        6.522564    0.417442   -0.074284
     25          1           0        6.063745    2.515084   -0.220037
     26          1           0        6.656083   -1.721724    0.103614
     27          1           0        7.595425    0.563026   -0.140268
     28          6           0        0.118428    1.941594   -0.845996
     29          6           0        0.105186    1.665581    0.520158
     30          6           0       -0.994181    2.052615    1.283564
     31          6           0       -2.067343    2.701071    0.683873
     32          6           0       -2.079513    2.965020   -0.685582
     33          6           0       -0.968806    2.572003   -1.436016
     34          1           0        0.967630    1.649712   -1.453947
     35          1           0       -1.026330    1.827654    2.344061
     36          1           0       -2.920820    2.984344    1.292388
     37          1           0       -0.951659    2.762080   -2.505180
     38         16           0        1.468134    0.898023    1.370170
     39          6           0       -3.240708    3.663343   -1.339848
     40          1           0       -4.131790    3.625504   -0.709437
     41          1           0       -3.007216    4.717267   -1.525947
     42          1           0       -3.481770    3.206727   -2.303277
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2630228           0.1131414           0.1013769
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3362.6498939363 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3362.6128470054 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3362.6074325950 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.18D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.94D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999997    0.002192   -0.000667    0.000107 Ang=   0.26 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37701075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for   2210.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.88D-15 for   3540    851.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.44D-15 for   2210.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.53D-15 for   2852   2531.
 Error on total polarization charges =  0.06432
 SCF Done:  E(RwB97XD) =  -8316.25185181     A.U. after   15 cycles
            NFock= 15  Conv=0.39D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000102413    0.000107370    0.000071732
      2        6           0.000101758    0.000078316    0.000093111
      3        6           0.000024270   -0.000219239   -0.000225982
      4        6           0.000020431    0.000114363    0.000123544
      5        6           0.000034367    0.000374246   -0.000164940
      6        6          -0.000390672   -0.000278107   -0.000253113
      7        1          -0.000006893   -0.000021362    0.000011374
      8        1          -0.000007373    0.000024146    0.000031227
      9        1          -0.000032589   -0.000021303   -0.000044863
     10        1          -0.000074504   -0.000024065    0.000051495
     11       53           0.000322474   -0.000145707    0.000431452
     12        6           0.000073676   -0.000272340   -0.000342630
     13        8          -0.000146154    0.000183312    0.000365211
     14        8          -0.000082310   -0.000060196    0.000029201
     15        6          -0.000146486   -0.000168157   -0.000082450
     16        6           0.000081536    0.000201981    0.000006712
     17        6           0.000007806    0.000035302   -0.000107444
     18        6           0.000017520   -0.000030528   -0.000076027
     19        6          -0.000013134   -0.000014846    0.000086377
     20        6          -0.000021468   -0.000017433   -0.000033173
     21        1           0.000021633    0.000048670   -0.000002190
     22        6          -0.000008051   -0.000038278    0.000065682
     23        1          -0.000113725    0.000045987   -0.000052514
     24        6           0.000022276    0.000084212   -0.000008451
     25        1           0.000018451    0.000009179   -0.000009056
     26        1           0.000010007    0.000011983   -0.000010713
     27        1           0.000001203    0.000015226   -0.000008877
     28        6          -0.000004146    0.000135032    0.000182084
     29        6           0.000369992    0.000392349   -0.000547868
     30        6          -0.000216235   -0.000144259   -0.000068769
     31        6          -0.000016104    0.000074434   -0.000032002
     32        6           0.000405310    0.000167355   -0.000102241
     33        6          -0.000181582    0.000017635    0.000035555
     34        1           0.000017697   -0.000121024   -0.000119154
     35        1          -0.000172129   -0.000060663    0.000228569
     36        1           0.000033182    0.000017973    0.000014792
     37        1          -0.000031275   -0.000002845    0.000036104
     38       16           0.000062136   -0.000321965    0.000349000
     39        6          -0.000008355   -0.000127721    0.000040475
     40        1          -0.000055508    0.000000393    0.000057835
     41        1           0.000044818   -0.000102504   -0.000001080
     42        1          -0.000064261    0.000053076   -0.000017993
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000547868 RMS     0.000151336

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002125272 RMS     0.000244097
 Search for a local minimum.
 Step number  70 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70
 DE= -1.44D-05 DEPred=-3.89D-05 R= 3.71D-01
 Trust test= 3.71D-01 RLast= 3.59D-01 DXMaxT set to 5.00D-02
 ITU=  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1  1  1 -1 -1  0
 ITU= -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1
 ITU=  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0
 ITU=  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00009   0.00019   0.00417   0.00672   0.01105
     Eigenvalues ---    0.01213   0.01420   0.01475   0.01673   0.01725
     Eigenvalues ---    0.01759   0.01814   0.01841   0.01915   0.02049
     Eigenvalues ---    0.02121   0.02201   0.02241   0.02364   0.02395
     Eigenvalues ---    0.02413   0.02545   0.02567   0.02589   0.02673
     Eigenvalues ---    0.02707   0.02744   0.02827   0.02866   0.02917
     Eigenvalues ---    0.02944   0.02962   0.03802   0.04518   0.05562
     Eigenvalues ---    0.05684   0.07189   0.09480   0.10533   0.10675
     Eigenvalues ---    0.10715   0.11141   0.11217   0.11348   0.11536
     Eigenvalues ---    0.11631   0.11906   0.12137   0.12163   0.12231
     Eigenvalues ---    0.12285   0.12454   0.12476   0.12670   0.13877
     Eigenvalues ---    0.14277   0.15085   0.16733   0.17280   0.18021
     Eigenvalues ---    0.18402   0.18679   0.18806   0.19161   0.19338
     Eigenvalues ---    0.19444   0.19479   0.19579   0.19960   0.20351
     Eigenvalues ---    0.21260   0.22204   0.22474   0.23338   0.25272
     Eigenvalues ---    0.26127   0.28203   0.28654   0.30123   0.31960
     Eigenvalues ---    0.32624   0.32783   0.33650   0.34152   0.34712
     Eigenvalues ---    0.35699   0.35786   0.36024   0.36097   0.36121
     Eigenvalues ---    0.36151   0.36185   0.36262   0.36308   0.36384
     Eigenvalues ---    0.36440   0.36513   0.37813   0.38002   0.39828
     Eigenvalues ---    0.41112   0.42287   0.42365   0.42609   0.42752
     Eigenvalues ---    0.43718   0.47303   0.47527   0.47769   0.47822
     Eigenvalues ---    0.48022   0.48631   0.51559   0.51723   0.51868
     Eigenvalues ---    0.55455   0.59583   0.71795   0.82959   2.00721
 Eigenvalue     1 is   9.24D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42100  -0.42088  -0.40540  -0.40027  -0.40015
                          D93       D31       D76       D77       D29
   1                   -0.38467   0.04978   0.04529   0.03654  -0.02626
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    70   69
 RFO step:  Lambda=-7.87228761D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.97027    0.02973
 Maximum step size (   0.050) exceeded in Quadratic search.
    -- Step size scaled by   0.552
 Iteration  1 RMS(Cart)=  0.06451776 RMS(Int)=  0.00061360
 Iteration  2 RMS(Cart)=  0.00378217 RMS(Int)=  0.00001834
 Iteration  3 RMS(Cart)=  0.00000408 RMS(Int)=  0.00001829
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001829
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62805  -0.00012   0.00000  -0.00004  -0.00005   2.62800
    R2        2.62705  -0.00006  -0.00001  -0.00024  -0.00025   2.62680
    R3        2.04939   0.00001   0.00000  -0.00005  -0.00005   2.04934
    R4        2.62495   0.00001  -0.00000  -0.00070  -0.00070   2.62424
    R5        2.04970   0.00002   0.00000   0.00013   0.00013   2.04983
    R6        2.63718  -0.00009   0.00000   0.00051   0.00052   2.63770
    R7        2.04859   0.00002   0.00000  -0.00008  -0.00008   2.04851
    R8        2.63189   0.00014  -0.00000  -0.00083  -0.00082   2.63107
    R9        2.89696  -0.00001   0.00000   0.00177   0.00177   2.89873
   R10        2.62465  -0.00010   0.00001   0.00008   0.00009   2.62474
   R11        4.06133  -0.00003   0.00000  -0.00178  -0.00177   4.05956
   R12        2.04629  -0.00007   0.00000   0.00167   0.00167   2.04796
   R13        4.03270   0.00008  -0.00007  -0.00046  -0.00053   4.03217
   R14        2.37495  -0.00041  -0.00003  -0.00129  -0.00132   2.37363
   R15        2.34778   0.00005   0.00000   0.00053   0.00054   2.34832
   R16        2.53427   0.00016  -0.00002   0.00124   0.00122   2.53549
   R17        2.83422  -0.00002   0.00000  -0.00130  -0.00129   2.83292
   R18        3.41337   0.00001  -0.00000  -0.00910  -0.00910   3.40426
   R19        2.64446   0.00002  -0.00001  -0.00021  -0.00021   2.64424
   R20        2.64196  -0.00013  -0.00001   0.00111   0.00110   2.64306
   R21        2.62533  -0.00001  -0.00000   0.00024   0.00024   2.62557
   R22        2.04988   0.00002   0.00000  -0.00059  -0.00059   2.04930
   R23        2.62928   0.00005   0.00000  -0.00036  -0.00035   2.62892
   R24        2.04931   0.00001   0.00000  -0.00025  -0.00025   2.04907
   R25        2.63192  -0.00004   0.00000  -0.00025  -0.00025   2.63167
   R26        2.05019   0.00001  -0.00000   0.00014   0.00014   2.05033
   R27        2.62767   0.00005   0.00000   0.00007   0.00007   2.62773
   R28        2.05020   0.00000  -0.00000  -0.00003  -0.00003   2.05017
   R29        2.04979   0.00001  -0.00000   0.00003   0.00003   2.04982
   R30        2.63394   0.00004   0.00000  -0.00104  -0.00103   2.63291
   R31        2.62367   0.00011   0.00000  -0.00015  -0.00015   2.62352
   R32        2.04924   0.00008   0.00001   0.00001   0.00002   2.04926
   R33        2.63289   0.00032   0.00001   0.00010   0.00012   2.63301
   R34        3.36419   0.00010   0.00002   0.00281   0.00283   3.36702
   R35        2.62652  -0.00018  -0.00000   0.00045   0.00045   2.62697
   R36        2.04954   0.00020   0.00001  -0.00162  -0.00161   2.04794
   R37        2.63563  -0.00015  -0.00000   0.00067   0.00067   2.63629
   R38        2.05186  -0.00002  -0.00000   0.00014   0.00013   2.05199
   R39        2.63973  -0.00018  -0.00000   0.00025   0.00024   2.63997
   R40        2.84345  -0.00004  -0.00000  -0.00024  -0.00024   2.84321
   R41        2.05236  -0.00003  -0.00000  -0.00021  -0.00022   2.05215
   R42        2.06394   0.00007  -0.00000   0.00059   0.00059   2.06453
   R43        2.07001  -0.00009  -0.00002  -0.00018  -0.00020   2.06981
   R44        2.06561   0.00003   0.00001   0.00030   0.00031   2.06592
    A1        2.09173  -0.00006  -0.00001  -0.00068  -0.00069   2.09103
    A2        2.10405   0.00002   0.00001   0.00024   0.00024   2.10429
    A3        2.08740   0.00004   0.00000   0.00043   0.00043   2.08783
    A4        2.09418  -0.00007  -0.00001  -0.00002  -0.00003   2.09415
    A5        2.09556   0.00004   0.00001  -0.00032  -0.00032   2.09525
    A6        2.09340   0.00003   0.00001   0.00035   0.00036   2.09375
    A7        2.11889   0.00010   0.00002   0.00102   0.00106   2.11995
    A8        2.10787  -0.00002   0.00001   0.00026   0.00025   2.10813
    A9        2.05637  -0.00009  -0.00003  -0.00132  -0.00136   2.05502
   A10        2.04604   0.00001  -0.00000  -0.00144  -0.00148   2.04456
   A11        2.08906  -0.00031  -0.00002  -0.00394  -0.00405   2.08501
   A12        2.14721   0.00030   0.00003   0.00453   0.00447   2.15168
   A13        2.13635  -0.00021  -0.00002   0.00081   0.00081   2.13717
   A14        2.10967   0.00031   0.00007  -0.00108  -0.00102   2.10865
   A15        2.03712  -0.00010  -0.00005   0.00024   0.00017   2.03730
   A16        2.07832   0.00023   0.00002   0.00028   0.00028   2.07860
   A17        2.09833  -0.00017  -0.00005   0.00123   0.00114   2.09948
   A18        2.10652  -0.00006   0.00002  -0.00157  -0.00158   2.10494
   A19        2.03818   0.00213   0.00006   0.03180   0.03186   2.07004
   A20        2.00428   0.00010   0.00004   0.00259   0.00263   2.00691
   A21        2.04479  -0.00008  -0.00004  -0.00256  -0.00260   2.04218
   A22        2.23374  -0.00001   0.00000  -0.00007  -0.00007   2.23367
   A23        2.20261   0.00186   0.00005   0.00554   0.00559   2.20820
   A24        2.01755  -0.00060  -0.00007  -0.00265  -0.00273   2.01482
   A25        2.31297   0.00066   0.00004  -0.01472  -0.01469   2.29828
   A26        1.95260  -0.00006   0.00003   0.01746   0.01748   1.97008
   A27        2.11531   0.00012  -0.00001   0.00245   0.00244   2.11775
   A28        2.09927  -0.00012  -0.00001  -0.00266  -0.00267   2.09660
   A29        2.06838   0.00001   0.00001   0.00010   0.00012   2.06850
   A30        2.10679   0.00001  -0.00001  -0.00013  -0.00014   2.10665
   A31        2.08723   0.00004   0.00001  -0.00069  -0.00068   2.08655
   A32        2.08912  -0.00005   0.00000   0.00083   0.00083   2.08995
   A33        2.10786   0.00000  -0.00001  -0.00021  -0.00021   2.10765
   A34        2.08100  -0.00011  -0.00002   0.00204   0.00201   2.08301
   A35        2.09429   0.00011   0.00003  -0.00186  -0.00184   2.09245
   A36        2.09942   0.00001  -0.00000  -0.00006  -0.00006   2.09936
   A37        2.08782   0.00001   0.00001  -0.00009  -0.00008   2.08774
   A38        2.09594  -0.00002  -0.00000   0.00015   0.00014   2.09609
   A39        2.09816   0.00000  -0.00000  -0.00010  -0.00010   2.09805
   A40        2.08816   0.00001   0.00001   0.00003   0.00003   2.08819
   A41        2.09684  -0.00002  -0.00000   0.00007   0.00007   2.09691
   A42        2.08562  -0.00003   0.00000   0.00038   0.00038   2.08600
   A43        2.09812   0.00000  -0.00000   0.00009   0.00008   2.09821
   A44        2.09942   0.00003  -0.00000  -0.00047  -0.00047   2.09894
   A45        2.09325  -0.00001   0.00001  -0.00056  -0.00062   2.09263
   A46        2.09860  -0.00003  -0.00002  -0.00155  -0.00160   2.09700
   A47        2.09117   0.00004   0.00002   0.00184   0.00182   2.09300
   A48        2.08235  -0.00004   0.00000   0.00038   0.00036   2.08271
   A49        2.14849   0.00019   0.00001  -0.00092  -0.00090   2.14759
   A50        2.05133  -0.00015  -0.00002   0.00073   0.00072   2.05204
   A51        2.09721  -0.00008  -0.00001   0.00047   0.00040   2.09761
   A52        2.09617   0.00026   0.00005   0.00255   0.00255   2.09872
   A53        2.08952  -0.00017  -0.00003  -0.00261  -0.00269   2.08684
   A54        2.11611   0.00007   0.00001  -0.00130  -0.00132   2.11479
   A55        2.07925  -0.00005  -0.00001   0.00010   0.00010   2.07935
   A56        2.08754  -0.00002  -0.00000   0.00106   0.00106   2.08860
   A57        2.05704   0.00013   0.00001   0.00030   0.00027   2.05731
   A58        2.11941  -0.00037  -0.00002  -0.00071  -0.00073   2.11868
   A59        2.10668   0.00024   0.00002   0.00047   0.00050   2.10717
   A60        2.12012  -0.00006  -0.00001   0.00030   0.00026   2.12038
   A61        2.07768   0.00007   0.00001  -0.00034  -0.00032   2.07737
   A62        2.08538  -0.00001  -0.00000   0.00004   0.00005   2.08543
   A63        1.84387  -0.00025  -0.00005  -0.00954  -0.00959   1.83428
   A64        1.94181   0.00001   0.00000  -0.00008  -0.00010   1.94171
   A65        1.93467  -0.00013   0.00000  -0.00366  -0.00365   1.93102
   A66        1.93860   0.00014  -0.00001   0.00982   0.00979   1.94839
   A67        1.88105   0.00001   0.00005  -0.00139  -0.00135   1.87970
   A68        1.89056  -0.00003  -0.00003   0.00639   0.00631   1.89687
   A69        1.87464  -0.00000  -0.00001  -0.01157  -0.01157   1.86307
    D1        0.01905   0.00002   0.00001   0.00130   0.00130   0.02035
    D2       -3.13243  -0.00006  -0.00000   0.00261   0.00261  -3.12982
    D3       -3.12763   0.00009   0.00003  -0.00251  -0.00249  -3.13011
    D4        0.00408   0.00002   0.00002  -0.00120  -0.00118   0.00290
    D5       -0.00649   0.00015   0.00010  -0.00646  -0.00637  -0.01286
    D6        3.13025   0.00008  -0.00005  -0.02104  -0.02110   3.10915
    D7        3.14014   0.00007   0.00008  -0.00269  -0.00261   3.13752
    D8       -0.00631   0.00000  -0.00007  -0.01727  -0.01734  -0.02365
    D9        0.00110  -0.00014  -0.00011   0.00443   0.00434   0.00543
   D10        3.13232  -0.00008  -0.00005  -0.00021  -0.00024   3.13208
   D11       -3.13062  -0.00007  -0.00010   0.00313   0.00303  -3.12759
   D12        0.00060  -0.00001  -0.00003  -0.00152  -0.00155  -0.00095
   D13       -0.03260   0.00010   0.00009  -0.00468  -0.00460  -0.03720
   D14        3.06526   0.00000   0.00020  -0.02577  -0.02552   3.03975
   D15        3.11907   0.00004   0.00003  -0.00018  -0.00016   3.11891
   D16       -0.06625  -0.00005   0.00014  -0.02127  -0.02108  -0.08733
   D17        0.04591   0.00006   0.00002  -0.00068  -0.00066   0.04525
   D18       -3.08627  -0.00023   0.00001   0.00303   0.00302  -3.08325
   D19       -3.05037   0.00018  -0.00009   0.02141   0.02136  -3.02901
   D20        0.10063  -0.00011  -0.00010   0.02511   0.02505   0.12568
   D21       -2.75049  -0.00010  -0.00046   0.02168   0.02123  -2.72926
   D22        0.36372  -0.00003  -0.00039   0.02015   0.01977   0.38349
   D23        0.34472  -0.00021  -0.00035  -0.00086  -0.00121   0.34351
   D24       -2.82426  -0.00014  -0.00028  -0.00239  -0.00267  -2.82693
   D25       -0.02699  -0.00019  -0.00011   0.00620   0.00609  -0.02090
   D26        3.11947  -0.00012   0.00003   0.02084   0.02086   3.14033
   D27        3.10556   0.00009  -0.00010   0.00263   0.00255   3.10810
   D28       -0.03116   0.00016   0.00004   0.01728   0.01732  -0.01385
   D29        2.56312   0.00031  -0.00007  -0.05344  -0.05350   2.50962
   D30       -0.56958   0.00004  -0.00008  -0.04994  -0.05002  -0.61960
   D31       -0.44292  -0.00052  -0.00007   0.08781   0.08774  -0.35518
   D32       -3.09067  -0.00029   0.00014  -0.02148  -0.02139  -3.11207
   D33        0.06467  -0.00034   0.00008  -0.03119  -0.03105   0.03361
   D34        2.27433  -0.00009  -0.00035   0.00693   0.00653   2.28087
   D35       -0.84425  -0.00005  -0.00030   0.01202   0.01168  -0.83257
   D36       -0.87818  -0.00005  -0.00031   0.01441   0.01414  -0.86404
   D37        2.28643  -0.00001  -0.00026   0.01951   0.01929   2.30572
   D38       -0.87903  -0.00068   0.00004  -0.02091  -0.02088  -0.89990
   D39        2.27592  -0.00072  -0.00001  -0.03023  -0.03023   2.24569
   D40       -3.10009   0.00005   0.00007   0.00589   0.00597  -3.09412
   D41        0.03185   0.00002   0.00004   0.00710   0.00715   0.03900
   D42        0.01889   0.00000   0.00002   0.00085   0.00086   0.01976
   D43       -3.13235  -0.00002  -0.00001   0.00206   0.00205  -3.13031
   D44        3.10462  -0.00003  -0.00005  -0.00683  -0.00688   3.09774
   D45       -0.04653   0.00001   0.00002  -0.01025  -0.01023  -0.05676
   D46       -0.01458   0.00001   0.00000  -0.00190  -0.00190  -0.01648
   D47        3.11746   0.00005   0.00007  -0.00532  -0.00526   3.11220
   D48       -0.01229  -0.00001  -0.00002   0.00050   0.00048  -0.01180
   D49        3.12884  -0.00001  -0.00003   0.00050   0.00047   3.12931
   D50        3.13897   0.00002   0.00001  -0.00070  -0.00069   3.13828
   D51       -0.00309   0.00001  -0.00000  -0.00070  -0.00070  -0.00379
   D52        0.00362  -0.00002  -0.00002   0.00161   0.00160   0.00522
   D53        3.13625   0.00001   0.00003   0.00164   0.00167   3.13792
   D54       -3.12834  -0.00006  -0.00008   0.00503   0.00495  -3.12339
   D55        0.00429  -0.00002  -0.00004   0.00506   0.00502   0.00931
   D56        0.00096  -0.00000  -0.00000  -0.00081  -0.00082   0.00014
   D57       -3.13347  -0.00001  -0.00002   0.00004   0.00002  -3.13345
   D58       -3.14017   0.00001   0.00001  -0.00081  -0.00080  -3.14097
   D59        0.00859  -0.00000  -0.00001   0.00004   0.00003   0.00862
   D60        0.00334   0.00002   0.00002  -0.00024  -0.00022   0.00313
   D61        3.13777   0.00002   0.00003  -0.00108  -0.00105   3.13672
   D62       -3.12924  -0.00002  -0.00003  -0.00026  -0.00029  -3.12953
   D63        0.00519  -0.00001  -0.00001  -0.00111  -0.00112   0.00406
   D64       -0.02237   0.00004   0.00000  -0.02035  -0.02035  -0.04272
   D65       -3.11442   0.00015   0.00006  -0.02487  -0.02480  -3.13922
   D66        3.13849   0.00006   0.00008  -0.00387  -0.00381   3.13467
   D67        0.04644   0.00017   0.00013  -0.00839  -0.00827   0.03817
   D68        0.02132   0.00002  -0.00001   0.00762   0.00761   0.02893
   D69       -3.12025  -0.00001  -0.00000   0.00613   0.00614  -3.11411
   D70       -3.13946   0.00000  -0.00008  -0.00883  -0.00892   3.13481
   D71        0.00216  -0.00003  -0.00007  -0.01031  -0.01039  -0.00823
   D72        0.00552  -0.00007   0.00000   0.01452   0.01451   0.02004
   D73        3.12137   0.00002   0.00004   0.03313   0.03320  -3.12862
   D74        3.10030  -0.00017  -0.00005   0.01874   0.01868   3.11899
   D75       -0.06704  -0.00008  -0.00001   0.03736   0.03737  -0.02967
   D76       -0.52962  -0.00008  -0.00008   0.04365   0.04356  -0.48605
   D77        2.66070   0.00002  -0.00003   0.03921   0.03919   2.69989
   D78        0.01305   0.00004  -0.00001   0.00433   0.00432   0.01738
   D79        3.12855   0.00006   0.00005  -0.00221  -0.00215   3.12640
   D80       -3.10289  -0.00005  -0.00004  -0.01430  -0.01431  -3.11720
   D81        0.01261  -0.00003   0.00002  -0.02083  -0.02079  -0.00818
   D82       -0.01425   0.00002   0.00000  -0.01686  -0.01685  -0.03109
   D83        3.13861  -0.00000  -0.00014  -0.02175  -0.02189   3.11672
   D84       -3.12962  -0.00000  -0.00006  -0.01028  -0.01032  -3.13995
   D85        0.02323  -0.00002  -0.00020  -0.01517  -0.01536   0.00787
   D86       -0.00296  -0.00005   0.00000   0.01091   0.01091   0.00795
   D87        3.13861  -0.00002  -0.00000   0.01239   0.01239  -3.13219
   D88        3.12746  -0.00003   0.00015   0.01575   0.01590  -3.13982
   D89       -0.01416  -0.00000   0.00014   0.01724   0.01738   0.00323
   D90       -0.31824   0.00006   0.00240   0.00991   0.01232  -0.30592
   D91        1.77466  -0.00001   0.00246   0.00566   0.00813   1.78279
   D92       -2.42582  -0.00001   0.00244  -0.00485  -0.00243  -2.42825
   D93        2.83494   0.00004   0.00224   0.00488   0.00714   2.84208
   D94       -1.35535  -0.00003   0.00231   0.00063   0.00294  -1.35241
   D95        0.72736  -0.00003   0.00228  -0.00987  -0.00761   0.71975
         Item               Value     Threshold  Converged?
 Maximum Force            0.002125     0.000450     NO 
 RMS     Force            0.000244     0.000300     YES
 Maximum Displacement     0.234738     0.001800     NO 
 RMS     Displacement     0.065147     0.001200     NO 
 Predicted change in Energy=-3.282275D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.505177   -2.846920    2.233015
      2          6           0       -2.850360   -2.499626    2.295068
      3          6           0       -3.449250   -1.848814    1.224445
      4          6           0       -2.731733   -1.534395    0.069198
      5          6           0       -1.378179   -1.860211    0.053714
      6          6           0       -0.758114   -2.519088    1.107562
      7          1           0       -1.030606   -3.364769    3.059261
      8          1           0       -3.434300   -2.743815    3.175983
      9          1           0       -4.498945   -1.579941    1.255381
     10          1           0        0.297770   -2.759161    1.063375
     11         53           0       -0.138621   -1.333968   -1.620035
     12          6           0       -3.467720   -0.937493   -1.137041
     13          8           0       -2.899684   -1.110371   -2.243911
     14          8           0       -4.554003   -0.376576   -0.914318
     15          6           0        1.880029   -0.748709   -1.252168
     16          6           0        2.383251   -0.303245   -0.090896
     17          6           0        3.832972    0.077228   -0.121002
     18          6           0        4.274760    1.301879    0.391853
     19          6           0        4.772495   -0.782441   -0.699349
     20          6           0        5.613060    1.665332    0.306619
     21          1           0        3.562307    1.976693    0.853425
     22          6           0        6.113106   -0.419903   -0.781046
     23          1           0        4.449528   -1.746506   -1.076202
     24          6           0        6.538240    0.805699   -0.280293
     25          1           0        5.934416    2.624124    0.699867
     26          1           0        6.827084   -1.102170   -1.230231
     27          1           0        7.584098    1.087289   -0.339489
     28          6           0        0.039555    1.771337    0.163681
     29          6           0        0.163800    0.886153    1.232430
     30          6           0       -0.878722    0.773292    2.149915
     31          6           0       -2.039484    1.520050    1.984244
     32          6           0       -2.197201    2.377326    0.895020
     33          6           0       -1.135387    2.491223   -0.005656
     34          1           0        0.845392    1.874473   -0.554622
     35          1           0       -0.792933    0.098311    2.993414
     36          1           0       -2.846989    1.408245    2.701561
     37          1           0       -1.226661    3.157849   -0.858044
     38         16           0        1.633183   -0.076287    1.531184
     39          6           0       -3.463879    3.163924    0.693765
     40          1           0       -4.284575    2.751049    1.284993
     41          1           0       -3.324006    4.206084    1.000387
     42          1           0       -3.764163    3.182403   -0.357261
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390677   0.000000
     3  C    2.406834   1.388690   0.000000
     4  C    2.812343   2.429042   1.395810   0.000000
     5  C    2.395637   2.756780   2.379091   1.392302   0.000000
     6  C    1.390044   2.405836   2.775813   2.437825   1.388954
     7  H    1.084466   2.154987   3.393303   3.896740   3.379026
     8  H    2.149729   1.084723   2.147033   3.407112   3.841478
     9  H    3.394651   2.155134   1.084025   2.128883   3.355851
    10  H    2.150902   3.390450   3.859382   3.415601   2.153214
    11  I    4.359185   4.903093   4.395042   3.101275   2.148225
    12  C    4.342208   3.821095   2.531297   1.533943   2.575944
    13  O    5.000313   4.747083   3.588428   2.357642   2.855927
    14  O    5.030273   4.208313   2.821750   2.372449   3.636498
    15  C    5.292316   6.166456   5.978717   4.861241   3.681940
    16  C    5.195259   6.156915   6.175514   5.263499   4.073501
    17  C    6.525938   7.559399   7.651838   6.762312   5.562400
    18  C    7.349155   8.297049   8.383341   7.565680   6.486052
    19  C    7.229800   8.367986   8.510889   7.580867   6.289634
    20  C    8.645271   9.640036   9.763047   8.940369   7.833954
    21  H    7.130912   7.952237   7.995880   7.249669   6.306328
    22  C    8.544777   9.702137   9.874332   8.955232   7.674025
    23  H    6.900749   8.075953   8.227644   7.275125   5.937324
    24  C    9.184492  10.281220  10.443210   9.567162   8.359924
    25  H    9.361111  10.294162  10.408436   9.632921   8.602373
    26  H    9.190473  10.393918  10.591786   9.656413   8.339633
    27  H   10.232824  11.343931  11.523946  10.651602   9.442710
    28  C    5.291186   5.579924   5.138334   4.314723   3.900026
    29  C    4.209809   4.655949   4.531472   3.949212   3.362973
    30  C    3.674954   3.823666   3.786760   3.617797   3.402771
    31  C    4.406563   4.112411   3.730145   3.671001   3.948472
    32  C    5.437084   5.115801   4.420002   4.033519   4.397194
    33  C    5.800359   5.756999   5.069816   4.331227   4.358606
    34  H    5.965539   6.396254   5.955829   4.980498   4.388873
    35  H    3.124081   3.386735   3.738525   3.869848   3.580525
    36  H    4.486249   3.928957   3.626710   3.949906   4.455480
    37  H    6.759399   6.677241   5.860319   5.014198   5.102469
    38  S    4.244795   5.153471   5.391389   4.828663   3.799159
    39  C    6.506616   5.917464   5.040772   4.795866   5.477384
    40  H    6.321476   5.535956   4.675487   4.717468   5.588103
    41  H    7.387312   6.845954   6.060337   5.845597   6.440680
    42  H    6.940122   6.336824   5.283381   4.847263   5.593726
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144425   0.000000
     8  H    3.389814   2.485347   0.000000
     9  H    3.859749   4.297554   2.485314   0.000000
    10  H    1.083734   2.472834   4.288554   4.943269   0.000000
    11  I    3.037773   5.178378   5.987567   5.228857   3.069577
    12  C    3.857674   5.425877   4.676119   2.683253   4.726438
    13  O    4.219381   6.058003   5.685878   3.875975   4.886754
    14  O    4.804906   6.093681   4.856760   2.481675   5.755665
    15  C    3.957570   5.822713   7.199379   6.904351   3.450681
    16  C    4.026715   5.563348   7.104420   7.127906   3.422440
    17  C    5.415561   6.753948   8.464138   8.605898   4.684603
    18  C    6.359391   7.552456   9.140494   9.275154   5.723586
    19  C    6.071945   7.380485   9.285293   9.508764   5.199787
    20  C    7.664381   8.775947  10.465588  10.662298   6.957092
    21  H    6.240407   7.381855   8.753855   8.820148   5.755832
    22  C    7.428801   8.628605  10.592998  10.867767   6.533923
    23  H    5.699583   7.053559   9.012793   9.248740   4.779158
    24  C    8.137391   9.264602  11.135369  11.396009   7.311439
    25  H    8.450373   9.483940  11.077850  11.262228   7.802799
    26  H    8.062764   9.233763  11.287414  11.605407   7.116051
    27  H    9.202848  10.275478  12.183636  12.476283   8.357857
    28  C    4.464856   5.992430   6.444240   5.746378   4.626180
    29  C    3.530040   4.778520   5.468125   5.274784   3.651690
    30  C    3.455548   4.239520   4.466971   4.409525   3.878522
    31  C    4.327252   5.102446   4.641799   4.023697   4.962097
    32  C    5.107937   6.246322   5.741018   4.592151   5.712856
    33  C    5.146339   6.610396   6.543198   5.429375   5.546467
    34  H    4.963614   6.635449   7.318590   6.615968   4.938458
    35  H    3.226210   3.471851   3.884306   4.424005   3.616605
    36  H    4.725270   5.119459   4.220144   3.708053   5.471786
    37  H    6.025841   7.611062   7.481757   6.133602   6.405213
    38  S    3.444566   4.499435   5.958226   6.319814   3.033149
    39  C    6.307853   7.358004   6.408093   4.887845   7.026347
    40  H    6.343638   7.151193   5.873018   4.336393   7.170036
    41  H    7.198835   8.174134   7.283301   5.909618   7.850852
    42  H    6.609768   7.874669   6.907436   5.081381   7.336191
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387237   0.000000
    13  O    2.839486   1.256071   0.000000
    14  O    4.572770   1.242676   2.245673   0.000000
    15  C    2.133730   5.352319   4.894896   6.453634   0.000000
    16  C    3.124179   5.977504   5.761625   6.986336   1.341724
    17  C    4.473492   7.440571   7.158616   8.436625   2.403267
    18  C    5.520264   8.203554   8.014914   9.081319   3.555622
    19  C    5.027018   8.253288   7.832978   9.337800   2.945014
    20  C    6.766804   9.556119   9.310023  10.441707   4.710937
    21  H    5.547554   7.866112   7.802614   8.633497   3.832936
    22  C    6.373657   9.601399   9.156806  10.668029   4.271886
    23  H    4.638648   7.958707   7.468543   9.108594   2.762044
    24  C    7.138176  10.192741   9.828607  11.173075   5.005962
    25  H    7.611190  10.220543  10.032627  11.027997   5.623566
    26  H    6.980453  10.296542   9.779449  11.408568   4.959714
    27  H    8.194063  11.264036  10.879623  12.239559   6.061375
    28  C    3.585570   4.618509   4.768634   5.184245   3.426749
    29  C    3.627251   4.704043   5.045393   5.334855   3.433867
    30  C    4.381874   4.520373   5.190201   4.921322   4.636956
    31  C    4.974889   4.221586   5.053351   4.280380   5.566346
    32  C    4.933250   4.090418   4.744513   4.051197   5.568331
    33  C    4.269877   4.298360   4.592821   4.553775   4.598226
    34  H    3.521005   5.181631   5.078246   5.860893   2.904845
    35  H    4.874778   5.028721   5.773118   5.444404   5.087940
    36  H    5.790612   4.541218   5.550127   4.378820   6.529098
    37  H    4.684109   4.676752   4.789294   4.854537   5.006801
    38  S    3.827694   5.820680   5.988953   6.659724   2.874045
    39  C    6.053267   4.491490   5.217073   4.038495   6.903094
    40  H    6.505035   4.487632   5.411252   3.832962   7.529132
    41  H    6.906914   5.571861   6.242613   5.116616   7.530336
    42  H    5.927627   4.203508   4.768090   3.687884   6.936239
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499119   0.000000
    18  C    2.527306   1.399274   0.000000
    19  C    2.511640   1.398649   2.404755   0.000000
    20  C    3.803285   2.423561   1.389391   2.776709   0.000000
    21  H    2.734965   2.151915   1.084441   3.389466   2.145117
    22  C    3.794962   2.425244   2.778442   1.391167   2.404427
    23  H    2.706166   2.149082   3.387976   1.084319   3.860912
    24  C    4.304598   2.806157   2.412740   2.411566   1.392621
    25  H    4.669643   3.402436   2.144216   3.861677   1.084986
    26  H    4.656610   3.403832   3.863284   2.146019   3.390403
    27  H    5.389266   3.890874   3.395971   3.395658   2.153272
    28  C    3.140320   4.164260   4.267249   5.446772   5.576344
    29  C    2.844612   3.993615   4.216561   5.268401   5.581995
    30  C    4.101297   5.276517   5.470701   6.517275   6.807107
    31  C    5.214517   6.403088   6.515596   7.675037   7.835621
    32  C    5.397965   6.533432   6.579973   7.816828   7.864688
    33  C    4.494122   5.524968   5.553580   6.789783   6.805964
    34  H    2.706012   3.513367   3.603366   4.743656   4.849343
    35  H    4.445488   5.576651   5.822217   6.736929   7.121177
    36  H    6.171096   7.372947   7.487682   8.626809   8.796264
    37  H    5.059560   5.969367   5.939066   7.179202   7.096888
    38  S    1.801459   2.755423   3.189882   3.915254   4.513558
    39  C    6.842944   7.964645   7.965231   9.238638   9.207957
    40  H    7.462016   8.661449   8.726970   9.922383  10.004957
    41  H    7.355116   8.338303   8.157571   9.660632   9.317074
    42  H    7.071873   8.210627   8.289864   9.418681   9.522319
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862867   0.000000
    23  H    4.286354   2.148135   0.000000
    24  C    3.393040   1.390537   3.392630   0.000000
    25  H    2.463665   3.389858   4.945879   2.152205   0.000000
    26  H    4.947705   1.084905   2.468130   2.150762   4.290385
    27  H    4.288226   2.151840   4.289367   1.084719   2.482654
    28  C    3.595511   6.525493   5.775846   6.585019   5.980311
    29  C    3.589258   6.415146   5.534269   6.551968   6.050138
    30  C    4.780356   7.674628   6.719186   7.805017   7.207432
    31  C    5.733004   8.824679   7.883146   8.900324   8.151790
    32  C    5.773575   8.927199   8.066642   8.953172   8.137701
    33  C    4.803238   7.849620   7.091946   7.861359   7.106162
    34  H    3.061808   5.750151   5.135497   5.798797   5.294703
    35  H    5.203460   7.887235   6.888289   8.060003   7.543031
    36  H    6.694611   9.785396   8.801313   9.865953   9.088356
    37  H    5.220964   8.165685   7.504626   8.133885   7.347991
    38  S    2.897517   5.053136   4.185677   5.302728   5.146252
    39  C    7.127573  10.331385   9.479827  10.322422   9.413786
    40  H    7.896799  11.065045  10.103850  11.107107  10.236516
    41  H    7.239689  10.659847  10.008665  10.510312   9.397409
    42  H    7.523076  10.522198   9.606027  10.573276   9.771982
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.481979   0.000000
    28  C    7.501372   7.592181   0.000000
    29  C    7.376820   7.587634   1.393274   0.000000
    30  C    8.621032   8.826950   2.405089   1.393330   0.000000
    31  C    9.789020   9.909608   2.774887   2.412781   1.390130
    32  C    9.902590   9.942937   2.430053   2.812787   2.426123
    33  C    8.821168   8.838093   1.388308   2.407695   2.768330
    34  H    6.715466   6.787937   1.084422   2.152882   3.391119
    35  H    8.794600   9.069783   3.391083   2.153393   1.083721
    36  H   10.740058  10.870076   3.860675   3.390543   2.140456
    37  H    9.118612   9.065626   2.137672   3.385863   3.854218
    38  S    5.971135   6.345605   2.797039   1.781749   2.722918
    39  C   11.305098  11.288836   3.807143   4.317228   3.810319
    40  H   12.026745  12.094313   4.573322   4.823758   4.032300
    41  H   11.670383  11.424048   4.235754   4.820848   4.368625
    42  H   11.458366  11.540054   4.090326   4.819625   4.518353
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.395065   0.000000
    33  C    2.391708   1.397010   0.000000
    34  H    3.859270   3.407594   2.145981   0.000000
    35  H    2.143282   3.401343   3.851977   4.292718   0.000000
    36  H    1.085868   2.150566   3.381042   4.945076   2.453620
    37  H    3.379596   2.150442   1.085950   2.456120   4.937877
    38  S    4.030141   4.593121   4.076637   2.962544   2.838070
    39  C    2.529142   1.504564   2.522616   4.668080   4.671223
    40  H    2.654193   2.156126   3.413307   5.519885   4.706090
    41  H    3.135722   2.150615   2.956843   5.023778   5.220372
    42  H    3.349714   2.161418   2.740770   4.795585   5.437542
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.284550   0.000000
    38  S    4.862670   4.934243   0.000000
    39  C    2.737555   2.722737   6.097564   0.000000
    40  H    2.424137   3.756186   6.563101   1.092501   0.000000
    41  H    3.308994   2.991893   6.572227   1.095299   1.766584
    42  H    3.653114   2.586563   6.581537   1.093237   1.775921
                   41         42
    41  H    0.000000
    42  H    1.756380   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.975012   -0.910909    3.076649
      2          6           0       -3.277098   -0.493539    2.822960
      3          6           0       -3.747746   -0.442778    1.517444
      4          6           0       -2.942569   -0.809679    0.437926
      5          6           0       -1.632279   -1.185412    0.721599
      6          6           0       -1.140600   -1.253034    2.018855
      7          1           0       -1.601154   -0.964260    4.093236
      8          1           0       -3.928095   -0.215160    3.644746
      9          1           0       -4.763140   -0.127842    1.305545
     10          1           0       -0.115321   -1.550442    2.205487
     11         53           0       -0.259603   -1.669430   -0.858388
     12          6           0       -3.548125   -0.865400   -0.970327
     13          8           0       -2.945627   -1.615682   -1.777662
     14          8           0       -4.578670   -0.199772   -1.168219
     15          6           0        1.788246   -1.111760   -0.639015
     16          6           0        2.275690   -0.169988    0.182986
     17          6           0        3.757248    0.046148    0.107961
     18          6           0        4.299722    1.329120   -0.024975
     19          6           0        4.628570   -1.047560    0.136577
     20          6           0        5.671656    1.509808   -0.149696
     21          1           0        3.640240    2.189884   -0.038465
     22          6           0        6.002521   -0.866004    0.015579
     23          1           0        4.224790   -2.045442    0.266733
     24          6           0        6.529179    0.412696   -0.129860
     25          1           0        6.072436    2.511641   -0.263282
     26          1           0        6.662090   -1.726936    0.043605
     27          1           0        7.600682    0.555589   -0.219734
     28          6           0        0.155660    1.891981   -0.873122
     29          6           0        0.130178    1.670316    0.502170
     30          6           0       -0.964127    2.109937    1.244194
     31          6           0       -2.028963    2.741554    0.612019
     32          6           0       -2.038633    2.931027   -0.770085
     33          6           0       -0.925924    2.499613   -1.496307
     34          1           0        1.003680    1.561147   -1.462512
     35          1           0       -0.993911    1.956064    2.316521
     36          1           0       -2.879510    3.064561    1.204764
     37          1           0       -0.902018    2.642143   -2.572597
     38         16           0        1.471743    0.901513    1.387482
     39          6           0       -3.202589    3.585567   -1.463265
     40          1           0       -4.091745    3.586925   -0.828475
     41          1           0       -2.968726    4.626533   -1.711008
     42          1           0       -3.444889    3.084613   -2.404278
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2649778           0.1129803           0.1010321
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3362.5384359872 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3362.5013448108 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3362.4959095465 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.19D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  9.10D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999825    0.018136    0.003802    0.002518 Ang=   2.14 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37914075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.17D-14 for    282.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.82D-15 for   3387    591.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.28D-14 for    118.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.36D-15 for   3554   2391.
 Error on total polarization charges =  0.06411
 SCF Done:  E(RwB97XD) =  -8316.25164053     A.U. after   16 cycles
            NFock= 16  Conv=0.70D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.41
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000275882    0.000237604    0.000204315
      2        6           0.000216994    0.000149213    0.000423046
      3        6          -0.000229006   -0.000272628   -0.000478202
      4        6          -0.000757415   -0.001195787   -0.000089784
      5        6           0.000855393    0.000411840   -0.000171264
      6        6           0.000314938    0.000243839    0.000460193
      7        1           0.000005078    0.000004299    0.000043210
      8        1          -0.000020313    0.000014875   -0.000028436
      9        1          -0.000083792   -0.000087235    0.000016810
     10        1          -0.000920371   -0.000694859   -0.000171239
     11       53           0.000039382    0.000654663   -0.001516018
     12        6           0.000167058    0.000636162   -0.000130749
     13        8           0.000078752   -0.000106488    0.000647894
     14        8          -0.000374257   -0.000206704   -0.000111103
     15        6           0.000800073   -0.000879637    0.001506920
     16        6          -0.000232708   -0.000384640   -0.001962838
     17        6           0.000062066   -0.000072748   -0.000319163
     18        6          -0.000059016   -0.000316483   -0.000043978
     19        6           0.000175789    0.000081424    0.000402005
     20        6          -0.000099580   -0.000004157    0.000124634
     21        1          -0.000128194    0.000301314    0.000042946
     22        6          -0.000041530    0.000042886    0.000141048
     23        1          -0.000374876    0.000139354   -0.000194912
     24        6           0.000153862    0.000139966   -0.000071280
     25        1           0.000011635   -0.000052193   -0.000015960
     26        1           0.000023980   -0.000017940    0.000057664
     27        1          -0.000020786    0.000070034   -0.000037870
     28        6          -0.000617119   -0.000849666   -0.000531818
     29        6           0.000879684    0.000789934    0.000314115
     30        6          -0.000048616    0.001336531    0.000483723
     31        6           0.000191430   -0.000328738   -0.000883910
     32        6           0.000026536   -0.000267004   -0.000849694
     33        6          -0.000271483    0.000480637    0.000550180
     34        1          -0.000148425    0.000261140   -0.000048638
     35        1          -0.000260025   -0.001271269    0.000085242
     36        1           0.000091537    0.000053596   -0.000050889
     37        1          -0.000160401   -0.000102850   -0.000131656
     38       16           0.000087831    0.000384289    0.001220187
     39        6           0.000261149    0.001803047    0.000902047
     40        1          -0.000023549   -0.000028326   -0.000518999
     41        1          -0.000040891    0.000155567    0.000616588
     42        1           0.000193304   -0.001252863    0.000115628
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001962838 RMS     0.000527122

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004697185 RMS     0.000691530
 Search for a local minimum.
 Step number  71 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70   71
 DE=  2.11D-04 DEPred=-3.28D-05 R=-6.44D+00
 Trust test=-6.44D+00 RLast= 1.86D-01 DXMaxT set to 5.00D-02
 ITU= -1  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1  1  1 -1 -1
 ITU=  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1
 ITU= -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0
 ITU=  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00005   0.00134   0.00398   0.00769   0.00862
     Eigenvalues ---    0.01328   0.01457   0.01505   0.01655   0.01728
     Eigenvalues ---    0.01761   0.01788   0.01837   0.01877   0.02070
     Eigenvalues ---    0.02120   0.02203   0.02246   0.02372   0.02391
     Eigenvalues ---    0.02418   0.02543   0.02550   0.02600   0.02650
     Eigenvalues ---    0.02702   0.02746   0.02845   0.02912   0.02923
     Eigenvalues ---    0.02954   0.03143   0.03917   0.04404   0.05298
     Eigenvalues ---    0.05720   0.07010   0.09243   0.10413   0.10594
     Eigenvalues ---    0.10694   0.11070   0.11205   0.11314   0.11439
     Eigenvalues ---    0.11584   0.11892   0.12119   0.12168   0.12232
     Eigenvalues ---    0.12323   0.12383   0.12475   0.12622   0.13886
     Eigenvalues ---    0.14373   0.15389   0.16686   0.17012   0.18042
     Eigenvalues ---    0.18274   0.18647   0.18815   0.19174   0.19301
     Eigenvalues ---    0.19397   0.19468   0.19545   0.19908   0.20439
     Eigenvalues ---    0.20726   0.21466   0.22970   0.23493   0.24807
     Eigenvalues ---    0.26163   0.28160   0.28436   0.30321   0.31860
     Eigenvalues ---    0.32412   0.32758   0.33497   0.34117   0.34706
     Eigenvalues ---    0.35762   0.35905   0.36030   0.36105   0.36142
     Eigenvalues ---    0.36168   0.36246   0.36260   0.36303   0.36409
     Eigenvalues ---    0.36438   0.36516   0.37429   0.38608   0.39819
     Eigenvalues ---    0.41211   0.42252   0.42424   0.42624   0.42730
     Eigenvalues ---    0.43923   0.47322   0.47516   0.47777   0.47798
     Eigenvalues ---    0.48024   0.48638   0.51584   0.51723   0.51901
     Eigenvalues ---    0.55519   0.59663   0.71239   0.82937   2.13271
 Eigenvalue     1 is   4.62D-05 Eigenvector:
                          D91       D90       D94       D92       D93
   1                   -0.40969  -0.40187  -0.40166  -0.39722  -0.39385
                          D95       D76       D77       D31       D29
   1                   -0.38919   0.11929   0.11771   0.06023  -0.04316
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    71   70   69
 RFO step:  Lambda=-4.89483002D-04.
 EnCoef did     2 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.27817    0.35452    0.36730
 Iteration  1 RMS(Cart)=  0.19640129 RMS(Int)=  0.00612774
 Iteration  2 RMS(Cart)=  0.01524175 RMS(Int)=  0.00003314
 Iteration  3 RMS(Cart)=  0.00013498 RMS(Int)=  0.00000907
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000907
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62800  -0.00008   0.00006  -0.00055  -0.00050   2.62750
    R2        2.62680   0.00002   0.00003   0.00052   0.00055   2.62735
    R3        2.04934   0.00003   0.00005  -0.00009  -0.00005   2.04930
    R4        2.62424   0.00021   0.00042   0.00045   0.00087   2.62512
    R5        2.04983  -0.00001  -0.00005  -0.00003  -0.00007   2.04976
    R6        2.63770   0.00003  -0.00034  -0.00070  -0.00104   2.63666
    R7        2.04851   0.00006   0.00007  -0.00006   0.00001   2.04852
    R8        2.63107   0.00081   0.00054   0.00020   0.00075   2.63182
    R9        2.89873  -0.00013  -0.00127   0.00156   0.00030   2.89903
   R10        2.62474   0.00045   0.00013  -0.00042  -0.00029   2.62446
   R11        4.05956   0.00097   0.00132  -0.00239  -0.00107   4.05848
   R12        2.04796  -0.00074  -0.00112   0.00069  -0.00043   2.04753
   R13        4.03217   0.00063  -0.00113   0.01501   0.01388   4.04605
   R14        2.37363  -0.00052   0.00036  -0.00014   0.00022   2.37385
   R15        2.34832   0.00021  -0.00030   0.00004  -0.00026   2.34806
   R16        2.53549  -0.00031  -0.00123   0.00253   0.00129   2.53678
   R17        2.83292  -0.00022   0.00099  -0.00147  -0.00048   2.83244
   R18        3.40426   0.00120   0.00651   0.00258   0.00909   3.41336
   R19        2.64424  -0.00006   0.00003   0.00024   0.00027   2.64452
   R20        2.64306  -0.00042  -0.00106   0.00048  -0.00058   2.64248
   R21        2.62557  -0.00006  -0.00022   0.00005  -0.00017   2.62540
   R22        2.04930   0.00029   0.00053  -0.00027   0.00026   2.04956
   R23        2.62892   0.00012   0.00033   0.00005   0.00038   2.62930
   R24        2.04907   0.00006   0.00020  -0.00007   0.00013   2.04919
   R25        2.63167  -0.00002   0.00021  -0.00010   0.00012   2.63179
   R26        2.05033  -0.00005  -0.00010   0.00013   0.00003   2.05035
   R27        2.62773   0.00011  -0.00003   0.00004   0.00001   2.62774
   R28        2.05017   0.00001   0.00001   0.00005   0.00006   2.05024
   R29        2.04982  -0.00000  -0.00002   0.00002  -0.00000   2.04982
   R30        2.63291   0.00050   0.00084   0.00276   0.00359   2.63650
   R31        2.62352   0.00033   0.00018  -0.00327  -0.00308   2.62044
   R32        2.04926  -0.00005   0.00024   0.00024   0.00048   2.04974
   R33        2.63301   0.00017   0.00022  -0.00320  -0.00299   2.63003
   R34        3.36702   0.00036  -0.00157   0.00418   0.00261   3.36963
   R35        2.62697  -0.00026  -0.00042   0.00326   0.00283   2.62980
   R36        2.04794   0.00084   0.00147  -0.00018   0.00130   2.04923
   R37        2.63629  -0.00037  -0.00056  -0.00333  -0.00388   2.63241
   R38        2.05199  -0.00011  -0.00016  -0.00004  -0.00020   2.05179
   R39        2.63997  -0.00057  -0.00024   0.00347   0.00324   2.64320
   R40        2.84321  -0.00012   0.00014  -0.00061  -0.00047   2.84275
   R41        2.05215   0.00006   0.00012  -0.00003   0.00009   2.05224
   R42        2.06453  -0.00026  -0.00047  -0.00066  -0.00112   2.06341
   R43        2.06981   0.00032  -0.00021   0.00151   0.00129   2.07111
   R44        2.06592  -0.00018   0.00007  -0.00033  -0.00025   2.06567
    A1        2.09103   0.00003   0.00033  -0.00048  -0.00015   2.09088
    A2        2.10429  -0.00004  -0.00006   0.00039   0.00034   2.10463
    A3        2.08783   0.00000  -0.00025   0.00009  -0.00016   2.08767
    A4        2.09415  -0.00005  -0.00027  -0.00014  -0.00041   2.09374
    A5        2.09525   0.00007   0.00040   0.00022   0.00062   2.09587
    A6        2.09375  -0.00001  -0.00014  -0.00008  -0.00022   2.09353
    A7        2.11995   0.00006  -0.00030   0.00069   0.00039   2.12034
    A8        2.10813  -0.00008  -0.00002   0.00048   0.00046   2.10859
    A9        2.05502   0.00003   0.00037  -0.00116  -0.00079   2.05422
   A10        2.04456   0.00028   0.00101  -0.00050   0.00052   2.04508
   A11        2.08501  -0.00009   0.00237   0.00040   0.00277   2.08778
   A12        2.15168  -0.00019  -0.00254   0.00029  -0.00224   2.14944
   A13        2.13717  -0.00077  -0.00108   0.00002  -0.00108   2.13609
   A14        2.10865   0.00064   0.00237   0.00015   0.00250   2.11115
   A15        2.03730   0.00013  -0.00126  -0.00008  -0.00136   2.03594
   A16        2.07860   0.00045   0.00035   0.00046   0.00082   2.07942
   A17        2.09948  -0.00041  -0.00195   0.00152  -0.00042   2.09906
   A18        2.10494  -0.00004   0.00169  -0.00202  -0.00032   2.10462
   A19        2.07004   0.00050  -0.02166  -0.00327  -0.02493   2.04511
   A20        2.00691  -0.00073  -0.00103  -0.00046  -0.00148   2.00543
   A21        2.04218   0.00048   0.00094   0.00230   0.00324   2.04543
   A22        2.23367   0.00024   0.00016  -0.00186  -0.00169   2.23197
   A23        2.20820   0.00470  -0.00284  -0.02064  -0.02348   2.18473
   A24        2.01482  -0.00095   0.00048   0.00164   0.00211   2.01693
   A25        2.29828   0.00352   0.01151  -0.01221  -0.00072   2.29756
   A26        1.97008  -0.00258  -0.01202   0.01063  -0.00140   1.96867
   A27        2.11775  -0.00049  -0.00200   0.00216   0.00016   2.11791
   A28        2.09660   0.00040   0.00181  -0.00121   0.00060   2.09721
   A29        2.06850   0.00009   0.00025  -0.00099  -0.00074   2.06776
   A30        2.10665   0.00002  -0.00008   0.00046   0.00038   2.10703
   A31        2.08655   0.00010   0.00061   0.00021   0.00082   2.08737
   A32        2.08995  -0.00012  -0.00055  -0.00066  -0.00121   2.08875
   A33        2.10765  -0.00003   0.00001   0.00065   0.00066   2.10830
   A34        2.08301  -0.00032  -0.00192  -0.00021  -0.00213   2.08088
   A35        2.09245   0.00035   0.00195  -0.00045   0.00150   2.09395
   A36        2.09936   0.00000   0.00002   0.00021   0.00022   2.09958
   A37        2.08774   0.00003   0.00018  -0.00006   0.00012   2.08786
   A38        2.09609  -0.00003  -0.00020  -0.00015  -0.00035   2.09574
   A39        2.09805   0.00003  -0.00000  -0.00007  -0.00007   2.09798
   A40        2.08819  -0.00000   0.00011   0.00011   0.00021   2.08840
   A41        2.09691  -0.00003  -0.00010  -0.00004  -0.00013   2.09678
   A42        2.08600  -0.00011  -0.00019  -0.00026  -0.00045   2.08556
   A43        2.09821   0.00001  -0.00013   0.00013   0.00000   2.09821
   A44        2.09894   0.00010   0.00032   0.00012   0.00045   2.09939
   A45        2.09263   0.00014   0.00056   0.00046   0.00105   2.09368
   A46        2.09700   0.00021   0.00066  -0.00131  -0.00064   2.09637
   A47        2.09300  -0.00034  -0.00096   0.00049  -0.00046   2.09254
   A48        2.08271  -0.00040  -0.00021   0.00017  -0.00004   2.08267
   A49        2.14759   0.00111   0.00096  -0.01188  -0.01091   2.13668
   A50        2.05204  -0.00073  -0.00092   0.01185   0.01093   2.06297
   A51        2.09761  -0.00010  -0.00057   0.00022  -0.00033   2.09727
   A52        2.09872  -0.00003  -0.00081   0.00089   0.00009   2.09881
   A53        2.08684   0.00013   0.00121  -0.00111   0.00010   2.08694
   A54        2.11479   0.00049   0.00117  -0.00119  -0.00000   2.11478
   A55        2.07935  -0.00022  -0.00024   0.00023  -0.00002   2.07933
   A56        2.08860  -0.00026  -0.00078   0.00072  -0.00006   2.08854
   A57        2.05731  -0.00007  -0.00005   0.00160   0.00154   2.05885
   A58        2.11868  -0.00020  -0.00001   0.00049   0.00044   2.11912
   A59        2.10717   0.00027   0.00006  -0.00217  -0.00215   2.10502
   A60        2.12038  -0.00004  -0.00041  -0.00143  -0.00183   2.11855
   A61        2.07737   0.00010   0.00049   0.00165   0.00213   2.07950
   A62        2.08543  -0.00006  -0.00008  -0.00021  -0.00030   2.08514
   A63        1.83428   0.00336   0.00572  -0.02173  -0.01601   1.81828
   A64        1.94171   0.00027   0.00018   0.00121   0.00141   1.94312
   A65        1.93102   0.00029   0.00271  -0.00691  -0.00420   1.92682
   A66        1.94839  -0.00127  -0.00733   0.00673  -0.00059   1.94779
   A67        1.87970  -0.00008   0.00198  -0.00176   0.00023   1.87993
   A68        1.89687  -0.00012  -0.00516   0.00736   0.00224   1.89911
   A69        1.86307   0.00097   0.00804  -0.00703   0.00100   1.86407
    D1        0.02035   0.00007  -0.00070  -0.00056  -0.00125   0.01910
    D2       -3.12982  -0.00014  -0.00196  -0.00086  -0.00281  -3.13263
    D3       -3.13011   0.00027   0.00249   0.00020   0.00270  -3.12742
    D4        0.00290   0.00007   0.00123  -0.00010   0.00114   0.00404
    D5       -0.01286   0.00031   0.00677   0.00100   0.00777  -0.00509
    D6        3.10915   0.00048   0.01417  -0.00093   0.01324   3.12240
    D7        3.13752   0.00011   0.00361   0.00024   0.00385   3.14137
    D8       -0.02365   0.00028   0.01101  -0.00169   0.00933  -0.01432
    D9        0.00543  -0.00032  -0.00558  -0.00066  -0.00625  -0.00081
   D10        3.13208  -0.00015  -0.00088   0.00017  -0.00071   3.13136
   D11       -3.12759  -0.00012  -0.00433  -0.00036  -0.00469  -3.13228
   D12       -0.00095   0.00005   0.00037   0.00047   0.00084  -0.00010
   D13       -0.03720   0.00018   0.00542   0.00138   0.00680  -0.03039
   D14        3.03975   0.00021   0.02293   0.00464   0.02757   3.06731
   D15        3.11891   0.00001   0.00086   0.00056   0.00142   3.12033
   D16       -0.08733   0.00004   0.01837   0.00382   0.02219  -0.06514
   D17        0.04525   0.00019   0.00086  -0.00094  -0.00007   0.04517
   D18       -3.08325  -0.00022  -0.00201  -0.00932  -0.01134  -3.09459
   D19       -3.02901   0.00016  -0.01751  -0.00434  -0.02184  -3.05085
   D20        0.12568  -0.00025  -0.02038  -0.01272  -0.03311   0.09257
   D21       -2.72926  -0.00005  -0.02562  -0.01633  -0.04195  -2.77121
   D22        0.38349  -0.00042  -0.02298  -0.01666  -0.03965   0.34384
   D23        0.34351  -0.00000  -0.00688  -0.01288  -0.01976   0.32375
   D24       -2.82693  -0.00037  -0.00425  -0.01322  -0.01746  -2.84439
   D25       -0.02090  -0.00044  -0.00693  -0.00025  -0.00717  -0.02807
   D26        3.14033  -0.00060  -0.01432   0.00165  -0.01267   3.12767
   D27        3.10810  -0.00004  -0.00414   0.00782   0.00366   3.11177
   D28       -0.01385  -0.00021  -0.01154   0.00971  -0.00183  -0.01568
   D29        2.50962   0.00109   0.03711   0.04726   0.08437   2.59399
   D30       -0.61960   0.00071   0.03439   0.03933   0.07372  -0.54588
   D31       -0.35518  -0.00196  -0.06487  -0.06246  -0.12733  -0.48251
   D32       -3.11207  -0.00147   0.01855   0.00027   0.01885  -3.09322
   D33        0.03361  -0.00137   0.02426  -0.01703   0.00720   0.04081
   D34        2.28087   0.00006  -0.01265   0.00335  -0.00929   2.27158
   D35       -0.83257  -0.00005  -0.01520   0.00513  -0.01005  -0.84261
   D36       -0.86404  -0.00001  -0.01713   0.01731   0.00016  -0.86388
   D37        2.30572  -0.00011  -0.01968   0.01910  -0.00060   2.30511
   D38       -0.89990  -0.00259   0.01608  -0.02167  -0.00560  -0.90550
   D39        2.24569  -0.00249   0.02161  -0.03861  -0.01700   2.22869
   D40       -3.09412  -0.00010  -0.00276   0.00249  -0.00027  -3.09439
   D41        0.03900  -0.00013  -0.00418   0.00255  -0.00163   0.03738
   D42        0.01976   0.00001  -0.00023   0.00073   0.00050   0.02026
   D43       -3.13031  -0.00002  -0.00165   0.00079  -0.00086  -3.13117
   D44        3.09774   0.00010   0.00383  -0.00215   0.00167   3.09941
   D45       -0.05676   0.00020   0.00772  -0.00370   0.00402  -0.05275
   D46       -0.01648   0.00001   0.00138  -0.00047   0.00091  -0.01557
   D47        3.11220   0.00010   0.00528  -0.00202   0.00326   3.11546
   D48       -0.01180   0.00000  -0.00075  -0.00051  -0.00125  -0.01306
   D49        3.12931  -0.00002  -0.00097  -0.00006  -0.00103   3.12829
   D50        3.13828   0.00003   0.00067  -0.00057   0.00010   3.13838
   D51       -0.00379   0.00001   0.00045  -0.00012   0.00032  -0.00347
   D52        0.00522  -0.00004  -0.00156  -0.00002  -0.00159   0.00363
   D53        3.13792  -0.00000  -0.00065  -0.00016  -0.00081   3.13711
   D54       -3.12339  -0.00013  -0.00546   0.00153  -0.00393  -3.12732
   D55        0.00931  -0.00009  -0.00455   0.00139  -0.00315   0.00616
   D56        0.00014  -0.00003   0.00059  -0.00001   0.00057   0.00072
   D57       -3.13345  -0.00003  -0.00039   0.00057   0.00018  -3.13327
   D58       -3.14097  -0.00001   0.00081  -0.00047   0.00035  -3.14063
   D59        0.00862  -0.00001  -0.00016   0.00012  -0.00004   0.00858
   D60        0.00313   0.00005   0.00056   0.00028   0.00084   0.00396
   D61        3.13672   0.00005   0.00153  -0.00031   0.00122   3.13794
   D62       -3.12953   0.00001  -0.00036   0.00042   0.00006  -3.12947
   D63        0.00406   0.00001   0.00061  -0.00017   0.00044   0.00450
   D64       -0.04272   0.00058   0.01473  -0.00264   0.01209  -0.03063
   D65       -3.13922   0.00103   0.01914  -0.00665   0.01249  -3.12673
   D66        3.13467  -0.00002   0.00443   0.00915   0.01359  -3.13492
   D67        0.03817   0.00044   0.00885   0.00515   0.01400   0.05217
   D68        0.02893  -0.00025  -0.00562   0.00328  -0.00234   0.02659
   D69       -3.11411  -0.00035  -0.00445   0.00429  -0.00016  -3.11427
   D70        3.13481   0.00036   0.00467  -0.00852  -0.00385   3.13096
   D71       -0.00823   0.00025   0.00584  -0.00752  -0.00167  -0.00990
   D72        0.02004  -0.00035  -0.01040  -0.00140  -0.01179   0.00825
   D73       -3.12862  -0.00053  -0.02309  -0.00089  -0.02398   3.13059
   D74        3.11899  -0.00074  -0.01452   0.00179  -0.01273   3.10626
   D75       -0.02967  -0.00092  -0.02721   0.00230  -0.02491  -0.05458
   D76       -0.48605  -0.00049  -0.03323  -0.12470  -0.15793  -0.64398
   D77        2.69989  -0.00005  -0.02890  -0.12837  -0.15727   2.54262
   D78        0.01738  -0.00020  -0.00325   0.00488   0.00163   0.01901
   D79        3.12640   0.00016   0.00276  -0.00397  -0.00120   3.12520
   D80       -3.11720  -0.00003   0.00938   0.00436   0.01374  -3.10346
   D81       -0.00818   0.00034   0.01539  -0.00449   0.01090   0.00273
   D82       -0.03109   0.00051   0.01221  -0.00422   0.00799  -0.02311
   D83        3.11672   0.00061   0.01256   0.00994   0.02251   3.13923
   D84       -3.13995   0.00015   0.00616   0.00469   0.01084  -3.12911
   D85        0.00787   0.00025   0.00651   0.01884   0.02536   0.03323
   D86        0.00795  -0.00029  -0.00779   0.00014  -0.00765   0.00030
   D87       -3.13219  -0.00019  -0.00897  -0.00087  -0.00984   3.14116
   D88       -3.13982  -0.00040  -0.00814  -0.01391  -0.02204   3.12132
   D89        0.00323  -0.00029  -0.00931  -0.01492  -0.02423  -0.02101
   D90       -0.30592  -0.00044   0.04474   0.02323   0.06796  -0.23795
   D91        1.78279  -0.00016   0.04916   0.01723   0.06639   1.84918
   D92       -2.42825   0.00043   0.05627   0.00821   0.06451  -2.36374
   D93        2.84208  -0.00033   0.04509   0.03778   0.08285   2.92493
   D94       -1.35241  -0.00006   0.04951   0.03178   0.08128  -1.27113
   D95        0.71975   0.00053   0.05662   0.02276   0.07940   0.79914
         Item               Value     Threshold  Converged?
 Maximum Force            0.004697     0.000450     NO 
 RMS     Force            0.000692     0.000300     NO 
 Maximum Displacement     0.695434     0.001800     NO 
 RMS     Displacement     0.204715     0.001200     NO 
 Predicted change in Energy=-2.655575D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.348707   -3.048954    2.218845
      2          6           0       -2.705803   -2.781901    2.361052
      3          6           0       -3.387811   -2.102270    1.359698
      4          6           0       -2.741660   -1.673108    0.199932
      5          6           0       -1.374707   -1.921899    0.104258
      6          6           0       -0.674179   -2.613972    1.083578
      7          1           0       -0.809246   -3.590236    2.988266
      8          1           0       -3.234792   -3.111823    3.248668
      9          1           0       -4.447844   -1.895059    1.451976
     10          1           0        0.387091   -2.802364    0.973137
     11         53           0       -0.243085   -1.238249   -1.588221
     12          6           0       -3.554868   -1.013527   -0.921277
     13          8           0       -3.012217   -1.039557   -2.053911
     14          8           0       -4.666957   -0.549292   -0.618550
     15          6           0        1.807549   -0.723648   -1.250153
     16          6           0        2.313293   -0.286056   -0.086195
     17          6           0        3.768291    0.073277   -0.107606
     18          6           0        4.223815    1.295660    0.398999
     19          6           0        4.700447   -0.804109   -0.670312
     20          6           0        5.567751    1.639290    0.322131
     21          1           0        3.517958    1.985761    0.848261
     22          6           0        6.047277   -0.462392   -0.742301
     23          1           0        4.364534   -1.764908   -1.044373
     24          6           0        6.485890    0.761348   -0.248660
     25          1           0        5.899491    2.596972    0.709456
     26          1           0        6.755261   -1.158989   -1.178884
     27          1           0        7.536101    1.027670   -0.301040
     28          6           0        0.127234    1.977335    0.223364
     29          6           0        0.121974    0.972969    1.191730
     30          6           0       -1.019933    0.774969    1.962322
     31          6           0       -2.146496    1.566317    1.759207
     32          6           0       -2.167598    2.551355    0.774459
     33          6           0       -1.010376    2.741613    0.012183
     34          1           0        1.008153    2.138642   -0.388587
     35          1           0       -1.044028   -0.008022    2.712176
     36          1           0       -3.033476    1.387297    2.359288
     37          1           0       -0.999993    3.502693   -0.762438
     38         16           0        1.553787   -0.033492    1.533057
     39          6           0       -3.383347    3.407905    0.548086
     40          1           0       -4.257930    2.998964    1.058120
     41          1           0       -3.215030    4.419735    0.934153
     42          1           0       -3.611457    3.509610   -0.516102
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390414   0.000000
     3  C    2.406718   1.389152   0.000000
     4  C    2.812344   2.429227   1.395259   0.000000
     5  C    2.396332   2.757633   2.379338   1.392699   0.000000
     6  C    1.390333   2.405750   2.775226   2.437320   1.388803
     7  H    1.084441   2.154932   3.393416   3.896718   3.379438
     8  H    2.149838   1.084684   2.147281   3.407032   3.842284
     9  H    3.394733   2.155832   1.084030   2.127896   3.355776
    10  H    2.150718   3.390092   3.858685   3.414988   2.152697
    11  I    4.358302   4.903529   4.396141   3.103138   2.147656
    12  C    4.344016   3.823839   2.533006   1.534101   2.574871
    13  O    5.006135   4.756212   3.594880   2.356777   2.849150
    14  O    5.030895   4.208170   2.821599   2.374794   3.639424
    15  C    5.234782   6.135760   5.975256   4.868215   3.660189
    16  C    5.133913   6.116338   6.155634   5.249603   4.039010
    17  C    6.429958   7.494011   7.622059   6.747140   5.520511
    18  C    7.296610   8.276216   8.390812   7.574368   6.463978
    19  C    7.069570   8.243383   8.439554   7.543039   6.225505
    20  C    8.568229   9.599782   9.761040   8.946128   7.805591
    21  H    7.135215   7.984631   8.041344   7.279455   6.305674
    22  C    8.376112   9.572216   9.804513   8.921829   7.611351
    23  H    6.703617   7.913334   8.123560   7.214895   5.855159
    24  C    9.054717  10.190801  10.405628   9.553821   8.313444
    25  H    9.310806  10.281591  10.428790   9.652082   8.584895
    26  H    8.988371  10.231164  10.498385   9.610252   8.265886
    27  H   10.094973  11.247051  11.484181  10.638493   9.395037
    28  C    5.605705   5.936845   5.503633   4.642934   4.180196
    29  C    4.403832   4.843830   4.669465   4.023156   3.435537
    30  C    3.846594   3.956319   3.774719   3.473246   3.294141
    31  C    4.706216   4.425159   3.893456   3.644095   3.937279
    32  C    5.841259   5.590220   4.846406   4.301827   4.592151
    33  C    6.206004   6.237055   5.561582   4.745772   4.678627
    34  H    6.266151   6.750239   6.353451   5.379302   4.733805
    35  H    3.095719   3.252566   3.421752   3.459166   3.251694
    36  H    4.747473   4.182055   3.647165   3.756867   4.334450
    37  H    7.206506   7.222333   6.451414   5.545130   5.506157
    38  S    4.241202   5.136481   5.359971   4.787110   3.766116
    39  C    6.972964   6.485337   5.569628   5.133192   5.713005
    40  H    6.810887   6.125776   5.183691   4.986364   5.782536
    41  H    7.804801   7.359273   6.538156   6.155152   6.655211
    42  H    7.457530   6.977201   5.921305   5.303756   5.906707
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144568   0.000000
     8  H    3.390015   2.485952   0.000000
     9  H    3.859157   4.298046   2.485983   0.000000
    10  H    1.083506   2.472390   4.288571   4.942579   0.000000
    11  I    3.035946   5.176545   5.987994   5.230123   3.066615
    12  C    3.857361   5.427927   4.679074   2.684555   4.725228
    13  O    4.217706   6.064866   5.697471   3.883833   4.881168
    14  O    4.806497   6.094128   4.855207   2.479149   5.757882
    15  C    3.895972   5.747098   7.167145   6.914018   3.358835
    16  C    3.963907   5.488185   7.063110   7.118135   3.341294
    17  C    5.326891   6.630204   8.393605   8.591363   4.568350
    18  C    6.304302   7.477165   9.120161   9.299845   5.643038
    19  C    5.936189   7.176658   9.146144   9.454391   5.029809
    20  C    7.591557   8.667313  10.422209  10.680838   6.855022
    21  H    6.227916   7.375369   8.794711   8.881399   5.722243
    22  C    7.289794   8.409070  10.445291  10.817345   6.360495
    23  H    5.535135   6.808965   8.831429   9.160060   4.578942
    24  C    8.027094   9.090269  11.032879  11.379596   7.168555
    25  H    8.396847   9.406470  11.066754  11.304734   7.720680
    26  H    7.901411   8.972061  11.100357  11.531382   6.919932
    27  H    9.087762  10.089074  12.072611  12.459147   8.209812
    28  C    4.739444   6.286456   6.808466   6.118518   4.845122
    29  C    3.675827   4.991749   5.673129   5.401532   3.790938
    30  C    3.518047   4.489094   4.654829   4.374937   3.969322
    31  C    4.483192   5.467071   5.028705   4.167939   5.111002
    32  C    5.385765   6.668224   6.271539   5.042733   5.935337
    33  C    5.472038   6.999274   7.048799   5.948774   5.797588
    34  H    5.252129   6.893919   7.668089   7.030386   5.162707
    35  H    3.095173   3.600501   3.836775   4.090840   3.588970
    36  H    4.817040   5.488046   4.590599   3.687480   5.583454
    37  H    6.397462   8.025821   8.052025   6.776949   6.685055
    38  S    3.438712   4.511318   5.945581   6.284233   3.056361
    39  C    6.624903   7.845664   7.058474   5.483758   7.277658
    40  H    6.659502   7.683518   6.571684   4.913518   7.432285
    41  H    7.480059   8.612015   7.879196   6.454812   8.070657
    42  H    6.977452   8.398857   7.626188   5.812343   7.618874
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.385738   0.000000
    13  O    2.815037   1.256188   0.000000
    14  O    4.581000   1.242538   2.244725   0.000000
    15  C    2.141076   5.380307   4.896526   6.507576   0.000000
    16  C    3.114133   5.971758   5.727192   7.005469   1.342409
    17  C    4.472523   7.447943   7.141554   8.473610   2.405205
    18  C    5.506627   8.220912   7.989378   9.137017   3.554666
    19  C    5.046736   8.261783   7.839322   9.371012   2.951533
    20  C    6.759844   9.581528   9.297185  10.508283   4.711122
    21  H    5.520520   7.883646   7.760048   8.693151   3.830109
    22  C    6.394231   9.619614   9.172124  10.715301   4.278021
    23  H    4.669400   7.955920   7.480759   9.122877   2.768527
    24  C    7.146462  10.218582   9.834441  11.235684   5.009499
    25  H    7.597334  10.250849  10.013944  11.104612   5.622328
    26  H    7.010755  10.314372   9.807322  11.452195   4.967339
    27  H    8.204082  11.294280  10.890959  12.308625   6.065001
    28  C    3.709307   4.879891   4.913631   5.484244   3.505712
    29  C    3.570838   4.682962   4.940405   5.341185   3.417962
    30  C    4.154864   4.235535   4.836510   4.659973   4.534369
    31  C    4.763805   3.977952   4.698928   4.059834   5.471257
    32  C    4.862829   4.184307   4.648409   4.219157   5.534120
    33  C    4.357674   4.631076   4.751142   4.959684   4.641359
    34  H    3.795802   5.571454   5.388658   6.283689   3.094193
    35  H    4.544049   4.529607   5.258652   4.950992   4.933930
    36  H    5.501145   4.098526   5.036507   3.909751   6.396849
    37  H    4.871484   5.191229   5.133126   5.466801   5.097264
    38  S    3.797705   5.751746   5.892953   6.602508   2.878709
    39  C    6.000983   4.662350   5.166047   4.320660   6.873775
    40  H    6.409062   4.529062   5.248447   3.945713   7.481710
    41  H    6.870779   5.751386   6.226839   5.404647   7.513446
    42  H    5.919251   4.541601   4.839305   4.195148   6.915557
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.498865   0.000000
    18  C    2.527317   1.399418   0.000000
    19  C    2.511588   1.398342   2.404087   0.000000
    20  C    3.803312   2.423866   1.389299   2.776214   0.000000
    21  H    2.735979   2.152660   1.084579   3.389354   2.144412
    22  C    3.795287   2.425604   2.778187   1.391368   2.404169
    23  H    2.704200   2.147547   3.386768   1.084385   3.860521
    24  C    4.305115   2.806899   2.412868   2.411691   1.392683
    25  H    4.669660   3.402740   2.144222   3.861194   1.085001
    26  H    4.656936   3.404130   3.863059   2.146356   3.390220
    27  H    5.389782   3.891616   3.396043   3.395984   2.153329
    28  C    3.161901   4.122169   4.156622   5.426727   5.451903
    29  C    2.831981   3.974084   4.190185   5.252392   5.554878
    30  C    4.053714   5.263465   5.496544   6.492072   6.843600
    31  C    5.169770   6.379566   6.519532   7.642128   7.847300
    32  C    5.373083   6.492587   6.524409   7.779238   7.802056
    33  C    4.497025   5.474488   5.444003   6.756585   6.677045
    34  H    2.770197   3.458763   3.416342   4.729925   4.641595
    35  H    4.379474   5.578190   5.899199   6.713716   7.220912
    36  H    6.112974   7.353656   7.517940   8.590361   8.842772
    37  H    5.078364   5.909842   5.788619   7.145071   6.912584
    38  S    1.806271   2.758115   3.190890   3.917927   4.514027
    39  C    6.819045   7.918055   7.896374   9.196373   9.126949
    40  H    7.435172   8.621994   8.676156   9.884501   9.946577
    41  H    7.331298   8.291184   8.085954   9.618609   9.232696
    42  H    7.049438   8.150824   8.193319   9.365880   9.405242
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862744   0.000000
    23  H    4.285588   2.149283   0.000000
    24  C    3.392793   1.390540   3.393416   0.000000
    25  H    2.462629   3.389565   4.945503   2.152061   0.000000
    26  H    4.947615   1.084939   2.469981   2.150714   4.290153
    27  H    4.287692   2.152113   4.290672   1.084718   2.482399
    28  C    3.447837   6.475468   5.793639   6.491066   5.825735
    29  C    3.560397   6.396089   5.522268   6.528318   6.020770
    30  C    4.826967   7.667562   6.669609   7.824706   7.264145
    31  C    5.752547   8.804040   7.832665   8.899304   8.179372
    32  C    5.714096   8.880732   8.037850   8.895716   8.067480
    33  C    4.666492   7.787513   7.093285   7.757802   6.946465
    34  H    2.802193   5.681836   5.189706   5.649966   5.033979
    35  H    5.316115   7.901043   6.815487   8.127617   7.681754
    36  H    6.750012   9.772476   8.732231   9.889972   9.164233
    37  H    5.030638   8.086180   7.523646   7.988578   7.112642
    38  S    2.899016   5.054964   4.188227   5.303954   5.146144
    39  C    7.052703  10.275260   9.451115  10.248947   9.319589
    40  H    7.844428  11.019065  10.072827  11.051890  10.171350
    41  H    7.159940  10.603584   9.980689  10.435071   9.297712
    42  H    7.417019  10.446009   9.576850  10.468089   9.632914
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482296   0.000000
    28  C    7.465491   7.487868   0.000000
    29  C    7.359725   7.563110   1.395174   0.000000
    30  C    8.605871   8.853948   2.405339   1.391750   0.000000
    31  C    9.762220   9.914003   2.774455   2.412478   1.391629
    32  C    9.858986   9.881300   2.428880   2.812038   2.425635
    33  C    8.771456   8.722269   1.386677   2.408661   2.769625
    34  H    6.672944   6.622388   1.084676   2.154416   3.391093
    35  H    8.791700   9.152636   3.392298   2.152595   1.084406
    36  H   10.715484  10.905166   3.860105   3.389945   2.141701
    37  H    9.058072   8.899636   2.137560   3.387785   3.855541
    38  S    5.972997   6.346499   2.791733   1.783131   2.731650
    39  C   11.253013  11.208072   3.804754   4.316302   3.810268
    40  H   11.982618  12.034637   4.579324   4.827636   4.030925
    41  H   11.618683  11.341015   4.200151   4.804387   4.377203
    42  H   11.388764  11.422536   4.107614   4.825945   4.509640
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.393009   0.000000
    33  C    2.392527   1.398723   0.000000
    34  H    3.859066   3.407111   2.144446   0.000000
    35  H    2.145257   3.401113   3.853776   4.293524   0.000000
    36  H    1.085762   2.148595   3.381717   4.944705   2.455473
    37  H    3.379751   2.151836   1.085996   2.456227   4.939636
    38  S    4.037651   4.594085   4.072983   2.951033   2.853001
    39  C    2.527461   1.504316   2.522326   4.666225   4.671644
    40  H    2.646158   2.156456   3.421523   5.528539   4.701812
    41  H    3.156655   2.147896   2.920038   4.978785   5.242103
    42  H    3.331596   2.160678   2.763065   4.820437   5.420997
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.284289   0.000000
    38  S    4.872811   4.929066   0.000000
    39  C    2.736004   2.721550   6.098251   0.000000
    40  H    2.406199   3.765943   6.572474   1.091907   0.000000
    41  H    3.355540   2.936968   6.552216   1.095983   1.766804
    42  H    3.620241   2.623066   6.590324   1.093103   1.776756
                   41         42
    41  H    0.000000
    42  H    1.757476   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.838951   -1.746037    2.858926
      2          6           0       -3.159626   -1.316269    2.792851
      3          6           0       -3.703176   -0.929345    1.574415
      4          6           0       -2.951922   -0.958913    0.399046
      5          6           0       -1.621652   -1.357552    0.504299
      6          6           0       -1.060112   -1.765058    1.707372
      7          1           0       -1.408301   -2.062817    3.802432
      8          1           0       -3.768936   -1.291653    3.689888
      9          1           0       -4.733969   -0.600970    1.505448
     10          1           0       -0.024907   -2.081627    1.753388
     11         53           0       -0.331375   -1.365080   -1.212546
     12          6           0       -3.621852   -0.616394   -0.937868
     13          8           0       -3.029259   -1.056161   -1.954454
     14          8           0       -4.684113    0.026597   -0.892437
     15          6           0        1.746310   -0.972370   -0.876082
     16          6           0        2.240982   -0.237161    0.132297
     17          6           0        3.727789   -0.047537    0.125636
     18          6           0        4.300403    1.221976    0.262824
     19          6           0        4.575286   -1.145453   -0.052378
     20          6           0        5.678036    1.389919    0.198996
     21          1           0        3.660561    2.084997    0.411510
     22          6           0        5.955311   -0.978036   -0.110742
     23          1           0        4.145921   -2.137741   -0.135462
     24          6           0        6.511982    0.290263    0.012295
     25          1           0        6.102214    2.383919    0.295242
     26          1           0        6.595836   -1.843331   -0.245222
     27          1           0        7.587869    0.421880   -0.029620
     28          6           0        0.329634    2.208546   -0.470104
     29          6           0        0.154473    1.572189    0.759074
     30          6           0       -1.040714    1.743600    1.451256
     31          6           0       -2.052272    2.534523    0.914764
     32          6           0       -1.904733    3.150003   -0.326160
     33          6           0       -0.695716    2.972457   -1.006733
     34          1           0        1.253574    2.078789   -1.023295
     35          1           0       -1.196834    1.247836    2.402981
     36          1           0       -2.983744    2.644383    1.461729
     37          1           0       -0.554561    3.440991   -1.976238
     38         16           0        1.435799    0.592908    1.519842
     39          6           0       -2.995701    4.003651   -0.912711
     40          1           0       -3.937904    3.866818   -0.378116
     41          1           0       -2.726984    5.064249   -0.848677
     42          1           0       -3.155431    3.781471   -1.971011
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2594701           0.1130062           0.1017712
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3359.0796945512 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3359.0429978430 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3359.0376297161 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.09D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.62D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.994326   -0.106070   -0.002254    0.007767 Ang= -12.21 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38427723.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for   2303.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.67D-15 for   3575    884.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.88D-15 for   3569.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.96D-15 for   2361   2340.
 Error on total polarization charges =  0.06469
 SCF Done:  E(RwB97XD) =  -8316.25163570     A.U. after   18 cycles
            NFock= 18  Conv=0.63D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.37
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000105361    0.000195429    0.000079959
      2        6           0.000021872    0.000070403    0.000164374
      3        6          -0.000187812   -0.000059597   -0.000193293
      4        6          -0.000234244   -0.000341311   -0.000257840
      5        6           0.000298240   -0.000237688    0.000015472
      6        6           0.000457319    0.000465955   -0.000009559
      7        1           0.000005207   -0.000007018    0.000029066
      8        1          -0.000017794   -0.000023010   -0.000024677
      9        1          -0.000060610   -0.000048337    0.000067749
     10        1          -0.000565516   -0.000376607   -0.000020609
     11       53          -0.000092355    0.000580086   -0.001004578
     12        6          -0.000018423    0.000008288   -0.000110685
     13        8           0.000261709   -0.000048435    0.000136069
     14        8          -0.000142160    0.000157454    0.000391988
     15        6           0.000428670   -0.000339542    0.001266545
     16        6          -0.000073606   -0.000118801   -0.000963834
     17        6           0.000130342   -0.000237897   -0.000132827
     18        6          -0.000121853   -0.000104262    0.000007791
     19        6           0.000099601    0.000053459    0.000184284
     20        6          -0.000047788    0.000006747    0.000065292
     21        1          -0.000118000    0.000139766    0.000024436
     22        6          -0.000044903    0.000022698    0.000056284
     23        1          -0.000138491    0.000059317   -0.000117718
     24        6           0.000056758    0.000036732   -0.000049178
     25        1          -0.000020104   -0.000048423   -0.000006109
     26        1          -0.000000883   -0.000007526    0.000045897
     27        1          -0.000019979    0.000028257   -0.000014180
     28        6          -0.000284893   -0.000979458   -0.000806154
     29        6           0.000213562    0.000333332    0.000474595
     30        6          -0.000299008    0.000729181    0.000403569
     31        6           0.000252265   -0.000511768   -0.000448935
     32        6           0.000339807    0.000541942   -0.000118877
     33        6          -0.000327557    0.000009323    0.000134744
     34        1           0.000044663    0.000182240    0.000078697
     35        1          -0.000049755   -0.000702451   -0.000116222
     36        1           0.000140923    0.000168556    0.000122185
     37        1           0.000013627    0.000117786    0.000075373
     38       16          -0.000037352    0.000302807    0.000225666
     39        6           0.000623346    0.001705785    0.000874511
     40        1          -0.000251903   -0.000260002   -0.000540780
     41        1          -0.000212710   -0.000322677    0.000209909
     42        1          -0.000125573   -0.001140729   -0.000198399
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001705785 RMS     0.000366907

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001412456 RMS     0.000261937
 Search for a local minimum.
 Step number  72 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   51   53   54
                                                     56   57   58   60   61
                                                     63   65   67   66   68
                                                     64   69   70   71   72
 DE=  4.82D-06 DEPred=-2.66D-04 R=-1.82D-02
 Trust test=-1.82D-02 RLast= 3.57D-01 DXMaxT set to 5.00D-02
 ITU= -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1  1  1 -1
 ITU= -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1
 ITU= -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0
 ITU=  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00004   0.00333   0.00422   0.00756   0.01162
     Eigenvalues ---    0.01273   0.01473   0.01643   0.01704   0.01743
     Eigenvalues ---    0.01759   0.01825   0.01836   0.01886   0.02091
     Eigenvalues ---    0.02130   0.02199   0.02307   0.02378   0.02392
     Eigenvalues ---    0.02415   0.02546   0.02572   0.02608   0.02674
     Eigenvalues ---    0.02706   0.02751   0.02845   0.02901   0.02919
     Eigenvalues ---    0.02952   0.03040   0.03818   0.04576   0.05690
     Eigenvalues ---    0.05735   0.07059   0.09374   0.10384   0.10578
     Eigenvalues ---    0.10692   0.11090   0.11201   0.11319   0.11463
     Eigenvalues ---    0.11577   0.11875   0.12126   0.12185   0.12231
     Eigenvalues ---    0.12333   0.12379   0.12476   0.12623   0.13870
     Eigenvalues ---    0.14325   0.15354   0.16740   0.17064   0.17880
     Eigenvalues ---    0.18413   0.18686   0.18864   0.19164   0.19296
     Eigenvalues ---    0.19376   0.19470   0.19541   0.20035   0.20361
     Eigenvalues ---    0.20797   0.21446   0.22043   0.23420   0.24997
     Eigenvalues ---    0.26040   0.28109   0.28341   0.30080   0.31805
     Eigenvalues ---    0.32315   0.32678   0.33479   0.34100   0.34707
     Eigenvalues ---    0.35723   0.35871   0.36028   0.36103   0.36137
     Eigenvalues ---    0.36162   0.36217   0.36258   0.36295   0.36391
     Eigenvalues ---    0.36444   0.36515   0.37452   0.38234   0.39791
     Eigenvalues ---    0.41240   0.42183   0.42402   0.42588   0.42739
     Eigenvalues ---    0.43834   0.47327   0.47546   0.47790   0.47814
     Eigenvalues ---    0.48018   0.48629   0.51513   0.51734   0.51869
     Eigenvalues ---    0.55379   0.59590   0.70786   0.82461   2.16947
 Eigenvalue     1 is   3.69D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42393  -0.42307  -0.40907  -0.39898  -0.39812
                          D93       D76       D89       D77       D85
   1                   -0.38411   0.03942  -0.03165   0.03139   0.02984
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    72   71   70   69
 RFO step:  Lambda=-2.02235755D-04.
 EnCoef did     4 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.10220    0.24550    0.26608    0.38622
 Iteration  1 RMS(Cart)=  0.14862974 RMS(Int)=  0.00384614
 Iteration  2 RMS(Cart)=  0.01546054 RMS(Int)=  0.00004151
 Iteration  3 RMS(Cart)=  0.00009796 RMS(Int)=  0.00000411
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000411
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62750  -0.00001   0.00050   0.00000   0.00050   2.62800
    R2        2.62735   0.00004  -0.00049   0.00000  -0.00049   2.62686
    R3        2.04930   0.00003   0.00009   0.00000   0.00009   2.04938
    R4        2.62512   0.00003  -0.00042   0.00000  -0.00042   2.62470
    R5        2.04976  -0.00000   0.00003   0.00000   0.00003   2.04979
    R6        2.63666   0.00010   0.00063   0.00000   0.00063   2.63728
    R7        2.04852   0.00005   0.00006   0.00000   0.00006   2.04858
    R8        2.63182   0.00033  -0.00019   0.00000  -0.00019   2.63163
    R9        2.89903  -0.00032  -0.00141   0.00000  -0.00141   2.89762
   R10        2.62446   0.00000   0.00041   0.00000   0.00041   2.62486
   R11        4.05848   0.00038   0.00216   0.00000   0.00216   4.06065
   R12        2.04753  -0.00049  -0.00061   0.00000  -0.00061   2.04691
   R13        4.04605   0.00017  -0.01370   0.00000  -0.01370   4.03234
   R14        2.37385  -0.00001   0.00004   0.00000   0.00004   2.37389
   R15        2.34806   0.00028  -0.00002   0.00000  -0.00002   2.34803
   R16        2.53678  -0.00063  -0.00233   0.00000  -0.00233   2.53446
   R17        2.83244  -0.00023   0.00133   0.00000   0.00133   2.83378
   R18        3.41336   0.00031  -0.00229   0.00000  -0.00229   3.41107
   R19        2.64452  -0.00008  -0.00023   0.00000  -0.00023   2.64428
   R20        2.64248  -0.00020  -0.00048   0.00000  -0.00048   2.64200
   R21        2.62540  -0.00008  -0.00005   0.00000  -0.00005   2.62534
   R22        2.04956   0.00018   0.00026   0.00000   0.00026   2.04981
   R23        2.62930   0.00001  -0.00003   0.00000  -0.00003   2.62927
   R24        2.04919   0.00003   0.00007   0.00000   0.00007   2.04926
   R25        2.63179   0.00001   0.00009   0.00000   0.00009   2.63188
   R26        2.05035  -0.00005  -0.00012   0.00000  -0.00012   2.05023
   R27        2.62774   0.00006  -0.00003   0.00000  -0.00003   2.62771
   R28        2.05024  -0.00001  -0.00005   0.00000  -0.00005   2.05019
   R29        2.04982  -0.00001  -0.00002   0.00000  -0.00002   2.04980
   R30        2.63650   0.00006  -0.00245   0.00000  -0.00245   2.63404
   R31        2.62044   0.00017   0.00294   0.00000   0.00295   2.62339
   R32        2.04974   0.00002  -0.00017   0.00000  -0.00017   2.04957
   R33        2.63003   0.00002   0.00292   0.00000   0.00292   2.63295
   R34        3.36963  -0.00015  -0.00370   0.00000  -0.00370   3.36593
   R35        2.62980  -0.00037  -0.00294   0.00000  -0.00294   2.62686
   R36        2.04923   0.00043   0.00022   0.00000   0.00022   2.04945
   R37        2.63241   0.00005   0.00297   0.00000   0.00297   2.63537
   R38        2.05179  -0.00008   0.00002   0.00000   0.00002   2.05181
   R39        2.64320  -0.00030  -0.00314   0.00000  -0.00314   2.64007
   R40        2.84275  -0.00008   0.00054   0.00000   0.00054   2.84329
   R41        2.05224   0.00003   0.00002   0.00000   0.00002   2.05226
   R42        2.06341   0.00005   0.00058   0.00000   0.00058   2.06399
   R43        2.07111  -0.00026  -0.00141   0.00000  -0.00141   2.06970
   R44        2.06567   0.00012   0.00034   0.00000   0.00034   2.06600
    A1        2.09088   0.00007   0.00041   0.00000   0.00041   2.09129
    A2        2.10463  -0.00005  -0.00034   0.00000  -0.00034   2.10429
    A3        2.08767  -0.00002  -0.00008   0.00000  -0.00008   2.08759
    A4        2.09374  -0.00004   0.00009   0.00000   0.00009   2.09383
    A5        2.09587   0.00003  -0.00017   0.00000  -0.00017   2.09570
    A6        2.09353   0.00001   0.00009   0.00000   0.00009   2.09362
    A7        2.12034  -0.00002  -0.00056   0.00000  -0.00056   2.11978
    A8        2.10859  -0.00008  -0.00041   0.00000  -0.00041   2.10818
    A9        2.05422   0.00010   0.00096   0.00000   0.00096   2.05518
   A10        2.04508   0.00013   0.00044   0.00000   0.00045   2.04553
   A11        2.08778  -0.00025  -0.00042   0.00000  -0.00040   2.08738
   A12        2.14944   0.00013  -0.00017   0.00000  -0.00015   2.14928
   A13        2.13609  -0.00026  -0.00009   0.00000  -0.00009   2.13600
   A14        2.11115   0.00043   0.00014   0.00000   0.00015   2.11130
   A15        2.03594  -0.00017  -0.00009   0.00000  -0.00009   2.03585
   A16        2.07942   0.00013  -0.00034   0.00000  -0.00034   2.07909
   A17        2.09906  -0.00023  -0.00155   0.00000  -0.00155   2.09751
   A18        2.10462   0.00010   0.00190   0.00000   0.00190   2.10652
   A19        2.04511  -0.00141   0.00301   0.00000   0.00301   2.04812
   A20        2.00543  -0.00021   0.00053   0.00000   0.00053   2.00596
   A21        2.04543  -0.00026  -0.00220   0.00000  -0.00220   2.04323
   A22        2.23197   0.00047   0.00168   0.00000   0.00168   2.23366
   A23        2.18473   0.00082   0.01869   0.00000   0.01869   2.20342
   A24        2.01693   0.00003  -0.00167   0.00000  -0.00167   2.01526
   A25        2.29756   0.00087   0.01118   0.00000   0.01118   2.30874
   A26        1.96867  -0.00090  -0.00952   0.00000  -0.00951   1.95916
   A27        2.11791  -0.00062  -0.00199   0.00000  -0.00198   2.11592
   A28        2.09721   0.00048   0.00108   0.00000   0.00108   2.09828
   A29        2.06776   0.00014   0.00094   0.00000   0.00094   2.06870
   A30        2.10703  -0.00003  -0.00044   0.00000  -0.00044   2.10659
   A31        2.08737   0.00002  -0.00016   0.00000  -0.00016   2.08720
   A32        2.08875   0.00001   0.00060   0.00000   0.00060   2.08935
   A33        2.10830  -0.00009  -0.00060   0.00000  -0.00060   2.10770
   A34        2.08088  -0.00007   0.00011   0.00000   0.00011   2.08099
   A35        2.09395   0.00016   0.00051   0.00000   0.00051   2.09446
   A36        2.09958  -0.00002  -0.00019   0.00000  -0.00019   2.09940
   A37        2.08786   0.00000   0.00007   0.00000   0.00007   2.08793
   A38        2.09574   0.00002   0.00012   0.00000   0.00012   2.09586
   A39        2.09798   0.00002   0.00005   0.00000   0.00005   2.09803
   A40        2.08840  -0.00000  -0.00008   0.00000  -0.00008   2.08833
   A41        2.09678  -0.00001   0.00002   0.00000   0.00003   2.09680
   A42        2.08556  -0.00003   0.00024   0.00000   0.00024   2.08580
   A43        2.09821  -0.00001  -0.00013   0.00000  -0.00013   2.09808
   A44        2.09939   0.00004  -0.00011   0.00000  -0.00011   2.09928
   A45        2.09368  -0.00005  -0.00042   0.00000  -0.00041   2.09327
   A46        2.09637   0.00011   0.00109   0.00000   0.00110   2.09746
   A47        2.09254  -0.00005  -0.00041   0.00000  -0.00040   2.09213
   A48        2.08267   0.00006  -0.00015   0.00000  -0.00014   2.08253
   A49        2.13668   0.00023   0.01071   0.00000   0.01071   2.14739
   A50        2.06297  -0.00029  -0.01070   0.00000  -0.01070   2.05226
   A51        2.09727  -0.00015  -0.00026   0.00000  -0.00025   2.09702
   A52        2.09881  -0.00009  -0.00066   0.00000  -0.00065   2.09816
   A53        2.08694   0.00023   0.00089   0.00000   0.00089   2.08783
   A54        2.11478   0.00021   0.00109   0.00000   0.00110   2.11588
   A55        2.07933  -0.00010  -0.00023   0.00000  -0.00023   2.07910
   A56        2.08854  -0.00010  -0.00065   0.00000  -0.00065   2.08789
   A57        2.05885  -0.00001  -0.00141   0.00000  -0.00141   2.05745
   A58        2.11912  -0.00012  -0.00048   0.00000  -0.00048   2.11864
   A59        2.10502   0.00013   0.00204   0.00000   0.00205   2.10707
   A60        2.11855  -0.00005   0.00124   0.00000   0.00124   2.11979
   A61        2.07950   0.00006  -0.00143   0.00000  -0.00143   2.07807
   A62        2.08514  -0.00001   0.00019   0.00000   0.00019   2.08533
   A63        1.81828   0.00097   0.01936   0.00000   0.01936   1.83764
   A64        1.94312   0.00011  -0.00109   0.00000  -0.00108   1.94204
   A65        1.92682   0.00051   0.00624   0.00000   0.00624   1.93306
   A66        1.94779  -0.00103  -0.00614   0.00000  -0.00613   1.94166
   A67        1.87993   0.00002   0.00174   0.00000   0.00174   1.88167
   A68        1.89911  -0.00030  -0.00676   0.00000  -0.00675   1.89236
   A69        1.86407   0.00074   0.00632   0.00000   0.00632   1.87039
    D1        0.01910  -0.00002   0.00053   0.00000   0.00053   0.01963
    D2       -3.13263  -0.00005   0.00075   0.00000   0.00075  -3.13189
    D3       -3.12742   0.00006  -0.00007   0.00000  -0.00007  -3.12748
    D4        0.00404   0.00003   0.00015   0.00000   0.00015   0.00419
    D5       -0.00509   0.00008  -0.00053   0.00000  -0.00053  -0.00562
    D6        3.12240   0.00020   0.00076   0.00000   0.00076   3.12316
    D7        3.14137   0.00000   0.00006   0.00000   0.00006   3.14144
    D8       -0.01432   0.00012   0.00135   0.00000   0.00135  -0.01297
    D9       -0.00081  -0.00007   0.00020   0.00000   0.00020  -0.00061
   D10        3.13136   0.00004  -0.00031   0.00000  -0.00032   3.13105
   D11       -3.13228  -0.00004  -0.00001   0.00000  -0.00001  -3.13230
   D12       -0.00010   0.00007  -0.00053   0.00000  -0.00053  -0.00063
   D13       -0.03039   0.00010  -0.00089   0.00000  -0.00089  -0.03129
   D14        3.06731   0.00027  -0.00336   0.00000  -0.00337   3.06395
   D15        3.12033  -0.00001  -0.00039   0.00000  -0.00039   3.11995
   D16       -0.06514   0.00017  -0.00285   0.00000  -0.00286  -0.06800
   D17        0.04517  -0.00004   0.00090   0.00000   0.00090   0.04608
   D18       -3.09459   0.00012   0.00839   0.00000   0.00839  -3.08620
   D19       -3.05085  -0.00022   0.00348   0.00000   0.00348  -3.04737
   D20        0.09257  -0.00006   0.01097   0.00000   0.01096   0.10353
   D21       -2.77121  -0.00019   0.01299   0.00000   0.01299  -2.75822
   D22        0.34384   0.00006   0.01354   0.00000   0.01354   0.35738
   D23        0.32375  -0.00000   0.01037   0.00000   0.01038   0.33412
   D24       -2.84439   0.00025   0.01092   0.00000   0.01093  -2.83346
   D25       -0.02807  -0.00005  -0.00019   0.00000  -0.00020  -0.02827
   D26        3.12767  -0.00016  -0.00146   0.00000  -0.00146   3.12620
   D27        3.11177  -0.00020  -0.00738   0.00000  -0.00738   3.10439
   D28       -0.01568  -0.00031  -0.00865   0.00000  -0.00865  -0.02432
   D29        2.59399  -0.00018  -0.04243   0.00000  -0.04243   2.55155
   D30       -0.54588  -0.00003  -0.03536   0.00000  -0.03536  -0.58124
   D31       -0.48251  -0.00038   0.05547   0.00000   0.05547  -0.42704
   D32       -3.09322   0.00059   0.00030   0.00000   0.00031  -3.09291
   D33        0.04081   0.00037   0.01573   0.00000   0.01572   0.05653
   D34        2.27158  -0.00009  -0.00427   0.00000  -0.00426   2.26732
   D35       -0.84261  -0.00010  -0.00571   0.00000  -0.00570  -0.84832
   D36       -0.86388   0.00008  -0.01665   0.00000  -0.01666  -0.88054
   D37        2.30511   0.00007  -0.01809   0.00000  -0.01810   2.28701
   D38       -0.90550   0.00025   0.01970   0.00000   0.01971  -0.88579
   D39        2.22869   0.00004   0.03476   0.00000   0.03476   2.26345
   D40       -3.09439  -0.00001  -0.00202   0.00000  -0.00202  -3.09641
   D41        0.03738  -0.00004  -0.00217   0.00000  -0.00217   0.03520
   D42        0.02026   0.00000  -0.00060   0.00000  -0.00060   0.01966
   D43       -3.13117  -0.00002  -0.00075   0.00000  -0.00075  -3.13191
   D44        3.09941   0.00001   0.00179   0.00000   0.00179   3.10120
   D45       -0.05275   0.00006   0.00342   0.00000   0.00342  -0.04933
   D46       -0.01557   0.00001   0.00043   0.00000   0.00043  -0.01514
   D47        3.11546   0.00006   0.00206   0.00000   0.00206   3.11753
   D48       -0.01306   0.00000   0.00039   0.00000   0.00039  -0.01266
   D49        3.12829  -0.00001  -0.00005   0.00000  -0.00005   3.12824
   D50        3.13838   0.00003   0.00054   0.00000   0.00054   3.13892
   D51       -0.00347   0.00001   0.00010   0.00000   0.00010  -0.00336
   D52        0.00363  -0.00002  -0.00005   0.00000  -0.00005   0.00358
   D53        3.13711  -0.00000   0.00023   0.00000   0.00023   3.13734
   D54       -3.12732  -0.00008  -0.00169   0.00000  -0.00169  -3.12901
   D55        0.00616  -0.00006  -0.00141   0.00000  -0.00141   0.00474
   D56        0.00072  -0.00001   0.00002   0.00000   0.00002   0.00073
   D57       -3.13327  -0.00002  -0.00057   0.00000  -0.00057  -3.13384
   D58       -3.14063   0.00000   0.00046   0.00000   0.00046  -3.14017
   D59        0.00858  -0.00000  -0.00013   0.00000  -0.00013   0.00845
   D60        0.00396   0.00003  -0.00019   0.00000  -0.00018   0.00378
   D61        3.13794   0.00003   0.00040   0.00000   0.00040   3.13834
   D62       -3.12947   0.00001  -0.00046   0.00000  -0.00046  -3.12994
   D63        0.00450   0.00001   0.00012   0.00000   0.00012   0.00463
   D64       -0.03063   0.00027   0.00247   0.00000   0.00247  -0.02817
   D65       -3.12673   0.00021   0.00627   0.00000   0.00627  -3.12046
   D66       -3.13492  -0.00002  -0.00795   0.00000  -0.00795   3.14032
   D67        0.05217  -0.00008  -0.00415   0.00000  -0.00415   0.04802
   D68        0.02659  -0.00018  -0.00300   0.00000  -0.00300   0.02359
   D69       -3.11427  -0.00017  -0.00388   0.00000  -0.00388  -3.11816
   D70        3.13096   0.00011   0.00742   0.00000   0.00742   3.13838
   D71       -0.00990   0.00012   0.00653   0.00000   0.00653  -0.00337
   D72        0.00825  -0.00016   0.00120   0.00000   0.00120   0.00945
   D73        3.13059  -0.00034   0.00079   0.00000   0.00079   3.13138
   D74        3.10626  -0.00009  -0.00184   0.00000  -0.00185   3.10442
   D75       -0.05458  -0.00027  -0.00225   0.00000  -0.00226  -0.05684
   D76       -0.64398   0.00038   0.11150   0.00000   0.11150  -0.53248
   D77        2.54262   0.00032   0.11499   0.00000   0.11499   2.65761
   D78        0.01901  -0.00004  -0.00442   0.00000  -0.00443   0.01458
   D79        3.12520   0.00005   0.00375   0.00000   0.00375   3.12895
   D80       -3.10346   0.00014  -0.00400   0.00000  -0.00400  -3.10746
   D81        0.00273   0.00023   0.00418   0.00000   0.00418   0.00690
   D82       -0.02311   0.00013   0.00387   0.00000   0.00387  -0.01924
   D83        3.13923  -0.00010  -0.00934   0.00000  -0.00935   3.12989
   D84       -3.12911   0.00004  -0.00436   0.00000  -0.00436  -3.13347
   D85        0.03323  -0.00020  -0.01757   0.00000  -0.01757   0.01566
   D86        0.00030  -0.00003  -0.00016   0.00000  -0.00016   0.00014
   D87        3.14116  -0.00003   0.00073   0.00000   0.00073  -3.14130
   D88        3.12132   0.00021   0.01293   0.00000   0.01293   3.13425
   D89       -0.02101   0.00020   0.01382   0.00000   0.01382  -0.00719
   D90       -0.23795  -0.00037  -0.01266   0.00000  -0.01267  -0.25062
   D91        1.84918   0.00007  -0.00705   0.00000  -0.00705   1.84212
   D92       -2.36374   0.00067   0.00099   0.00000   0.00100  -2.36274
   D93        2.92493  -0.00061  -0.02621   0.00000  -0.02621   2.89872
   D94       -1.27113  -0.00017  -0.02059   0.00000  -0.02060  -1.29172
   D95        0.79914   0.00042  -0.01255   0.00000  -0.01255   0.78659
         Item               Value     Threshold  Converged?
 Maximum Force            0.001412     0.000450     NO 
 RMS     Force            0.000262     0.000300     YES
 Maximum Displacement     0.554527     0.001800     NO 
 RMS     Displacement     0.162147     0.001200     NO 
 Predicted change in Energy=-1.526645D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.433943   -2.884992    2.209501
      2          6           0       -2.784289   -2.565456    2.301445
      3          6           0       -3.415815   -1.912480    1.250766
      4          6           0       -2.724500   -1.562508    0.090044
      5          6           0       -1.365047   -1.861050    0.044346
      6          6           0       -0.714877   -2.528341    1.074576
      7          1           0       -0.934237   -3.406336    3.018579
      8          1           0       -3.347167   -2.833798    3.188989
      9          1           0       -4.470058   -1.665704    1.304231
     10          1           0        0.341073   -2.759184    1.004142
     11         53           0       -0.162637   -1.285462   -1.640960
     12          6           0       -3.485033   -0.935199   -1.084371
     13          8           0       -2.920817   -1.047439   -2.201118
     14          8           0       -4.582039   -0.409436   -0.831352
     15          6           0        1.867613   -0.750740   -1.259697
     16          6           0        2.363097   -0.294521   -0.099907
     17          6           0        3.817668    0.069582   -0.118936
     18          6           0        4.263134    1.303669    0.367493
     19          6           0        4.757528   -0.814819   -0.656658
     20          6           0        5.606274    1.651359    0.295669
     21          1           0        3.549948    1.999253    0.796603
     22          6           0        6.103477   -0.468720   -0.723661
     23          1           0        4.428120   -1.783394   -1.016278
     24          6           0        6.532748    0.766170   -0.250031
     25          1           0        5.930743    2.617836    0.666792
     26          1           0        6.818006   -1.170465   -1.140846
     27          1           0        7.582226    1.035976   -0.298938
     28          6           0        0.029655    1.822802    0.156768
     29          6           0        0.141692    0.918585    1.211629
     30          6           0       -0.915918    0.781863    2.108314
     31          6           0       -2.073590    1.533224    1.942323
     32          6           0       -2.212643    2.421127    0.875953
     33          6           0       -1.140582    2.550665   -0.010441
     34          1           0        0.844909    1.941237   -0.548679
     35          1           0       -0.848078    0.075841    2.928750
     36          1           0       -2.892105    1.404766    2.644060
     37          1           0       -1.220845    3.235019   -0.849865
     38         16           0        1.614427   -0.034012    1.521780
     39          6           0       -3.469925    3.225118    0.684464
     40          1           0       -4.285432    2.837728    1.299126
     41          1           0       -3.307761    4.271627    0.963868
     42          1           0       -3.790645    3.216167   -0.360680
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390679   0.000000
     3  C    2.406817   1.388931   0.000000
     4  C    2.811867   2.428945   1.395591   0.000000
     5  C    2.396059   2.757704   2.379863   1.392597   0.000000
     6  C    1.390076   2.406044   2.775859   2.437359   1.389018
     7  H    1.084488   2.155007   3.393376   3.896288   3.379285
     8  H    2.149986   1.084700   2.147148   3.406957   3.842371
     9  H    3.394727   2.155414   1.084060   2.128820   3.356571
    10  H    2.149280   3.389456   3.859008   3.415457   2.153764
    11  I    4.358987   4.904487   4.397545   3.104234   2.148801
    12  C    4.342609   3.822633   2.532338   1.533355   2.574013
    13  O    5.004094   4.753534   3.592885   2.356535   2.850349
    14  O    5.028486   4.206512   2.820361   2.372551   3.636354
    15  C    5.243152   6.133116   5.963781   4.854716   3.658334
    16  C    5.144066   6.117124   6.151254   5.246666   4.046464
    17  C    6.459919   7.509161   7.624168   6.745913   5.533040
    18  C    7.307159   8.269006   8.371980   7.557709   6.465005
    19  C    7.129853   8.288190   8.464435   7.556278   6.250754
    20  C    8.591036   9.602407   9.747372   8.931574   7.810218
    21  H    7.119783   7.951332   8.001861   7.249418   6.294840
    22  C    8.441239   9.619769   9.828516   8.932618   7.635920
    23  H    6.781074   7.977327   8.165995   7.241044   5.889969
    24  C    9.102112  10.218460  10.411602   9.551702   8.328511
    25  H    9.321999  10.270851  10.403026   9.629182   8.583496
    26  H    9.069680  10.295602  10.535725   9.629549   8.297225
    27  H   10.146801  11.278161  11.491383  10.636354   9.410860
    28  C    5.340333   5.636907   5.198118   4.364647   3.940634
    29  C    4.236222   4.678419   4.546682   3.953331   3.370339
    30  C    3.704647   3.838313   3.774170   3.583358   3.383292
    31  C    4.472266   4.175313   3.762007   3.665813   3.952904
    32  C    5.526266   5.217740   4.513121   4.092554   4.443763
    33  C    5.878823   5.849895   5.165945   4.408751   4.417761
    34  H    6.007763   6.450160   6.020209   5.042309   4.437677
    35  H    3.102755   3.334497   3.655451   3.776691   3.512632
    36  H    4.551604   3.986436   3.635885   3.918648   4.444769
    37  H    6.845412   6.783850   5.977231   5.114751   5.175938
    38  S    4.230084   5.134665   5.376377   4.817931   3.794489
    39  C    6.618489   6.051072   5.168998   4.881635   5.541604
    40  H    6.458273   5.696707   4.829394   4.822911   5.672886
    41  H    7.501999   6.986333   6.191702   5.927976   6.498415
    42  H    7.027376   6.444131   5.388904   4.916865   5.641428
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144328   0.000000
     8  H    3.390132   2.485774   0.000000
     9  H    3.859828   4.297770   2.485486   0.000000
    10  H    1.083181   2.470462   4.287452   4.942949   0.000000
    11  I    3.037080   5.177333   5.988905   5.231884   3.069551
    12  C    3.856542   5.426534   4.678171   2.685020   4.725240
    13  O    4.217750   6.062683   5.694392   3.881993   4.883000
    14  O    4.803880   6.091785   4.854439   2.480215   5.755640
    15  C    3.908702   5.762482   7.164068   6.897606   3.389563
    16  C    3.980362   5.502795   7.062002   7.109413   3.373731
    17  C    5.358884   6.671327   8.408736   8.586211   4.620598
    18  C    6.321777   7.498338   9.110222   9.271639   5.682839
    19  C    5.990037   7.253931   9.195181   9.471929   5.103320
    20  C    7.617975   8.704758  10.423629  10.656105   6.904865
    21  H    6.226164   7.366511   8.755118   8.832333   5.743054
    22  C    7.346132   8.494902  10.498433  10.832579   6.437144
    23  H    5.601521   6.904266   8.901838   9.196532   4.662426
    24  C    8.070716   9.156936  11.063423  11.375038   7.234494
    25  H    8.415087   9.431304  11.052665  11.266398   7.763411
    26  H    7.968453   9.077291  11.173401  11.560453   7.005402
    27  H    9.134156  10.162194  12.107535  12.454990   8.278620
    28  C    4.508786   6.038455   6.502401   5.808078   4.670077
    29  C    3.554405   4.809120   5.492037   5.287283   3.689009
    30  C    3.473684   4.286015   4.489079   4.389652   3.916406
    31  C    4.369829   5.182250   4.716679   4.047637   5.013537
    32  C    5.174939   6.339124   5.852479   4.688446   5.776982
    33  C    5.211026   6.686060   6.640618   5.530961   5.605281
    34  H    5.004500   6.669875   7.371881   6.685221   4.975848
    35  H    3.199604   3.484401   3.844368   4.334833   3.627060
    36  H    4.761611   5.207708   4.297610   3.703088   5.520983
    37  H    6.097196   7.691203   7.593690   6.262156   6.465864
    38  S    3.441995   4.484269   5.935975   6.303230   3.052202
    39  C    6.390991   7.473553   6.557299   5.030359   7.101955
    40  H    6.449340   7.292144   6.051291   4.507217   7.267530
    41  H    7.278385   8.294973   7.445790   6.059594   7.921359
    42  H    6.672307   7.964673   7.028435   5.202518   7.391796
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.386855   0.000000
    13  O    2.824533   1.256209   0.000000
    14  O    4.577553   1.242525   2.245654   0.000000
    15  C    2.133824   5.358692   4.889107   6.472865   0.000000
    16  C    3.120279   5.964919   5.736002   6.984492   1.341177
    17  C    4.471636   7.434453   7.140756   8.443463   2.403535
    18  C    5.506808   8.194786   7.983397   9.088951   3.550615
    19  C    5.039681   8.254528   7.835589   9.349993   2.952859
    20  C    6.756907   9.552312   9.285943  10.455562   4.708167
    21  H    5.523980   7.851116   7.754964   8.636043   3.823753
    22  C    6.385350   9.606625   9.162733  10.686223   4.278950
    23  H    4.659745   7.958773   7.480131   9.116191   2.771611
    24  C    7.139472  10.195426   9.821701  11.191893   5.008385
    25  H    7.595442  10.215061  10.000464  11.042074   5.618514
    26  H    6.999480  10.305879   9.797142  11.429610   4.969576
    27  H    8.195914  11.268835  10.875331  12.261404   6.064010
    28  C    3.595846   4.636812   4.743754   5.217949   3.465196
    29  C    3.617693   4.675603   4.989093   5.315171   3.445708
    30  C    4.347219   4.443184   5.092854   4.847811   4.630380
    31  C    4.943344   4.152850   4.954364   4.214205   5.567990
    32  C    4.927085   4.089837   4.690504   4.067065   5.591979
    33  C    4.281452   4.336014   4.573254   4.612994   4.637797
    34  H    3.552438   5.225825   5.083644   5.920923   2.966178
    35  H    4.817180   4.907226   5.645666   5.321308   5.059773
    36  H    5.748801   4.441643   5.430458   4.269156   6.522304
    37  H    4.709605   4.751027   4.801587   4.957825   5.058934
    38  S    3.837578   5.797297   5.954447   6.638853   2.883473
    39  C    6.057316   4.520757   5.184867   4.092002   6.933724
    40  H    6.530102   4.533947   5.404480   3.894995   7.568662
    41  H    6.896243   5.598013   6.201559   5.172906   7.546716
    42  H    5.921673   4.225041   4.724632   3.740700   6.968534
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499570   0.000000
    18  C    2.526424   1.399294   0.000000
    19  C    2.512764   1.398087   2.404434   0.000000
    20  C    3.802779   2.423433   1.389271   2.776568   0.000000
    21  H    2.733815   2.152561   1.084715   3.389575   2.144864
    22  C    3.796032   2.424951   2.778281   1.391349   2.404367
    23  H    2.705698   2.147416   3.387035   1.084423   3.860930
    24  C    4.305066   2.806079   2.412755   2.411696   1.392731
    25  H    4.668806   3.402360   2.144186   3.861486   1.084937
    26  H    4.658009   3.403534   3.863133   2.146274   3.390363
    27  H    5.389726   3.890786   3.395904   3.395927   2.153286
    28  C    3.161311   4.183161   4.270391   5.474622   5.580983
    29  C    2.850683   4.000501   4.224588   5.272678   5.589061
    30  C    4.097167   5.279661   5.488653   6.510181   6.825005
    31  C    5.214934   6.410769   6.533517   7.676730   7.855300
    32  C    5.409662   6.548604   6.591125   7.836040   7.878118
    33  C    4.514294   5.545430   5.558595   6.821421   6.813408
    34  H    2.739509   3.539078   3.595848   4.787076   4.844332
    35  H    4.429624   5.572936   5.847400   6.713512   7.146610
    36  H    6.167177   7.378206   7.509356   8.621960   8.820329
    37  H    5.085738   5.995070   5.940210   7.223535   7.101393
    38  S    1.805059   2.748990   3.183931   3.903118   4.503184
    39  C    6.857641   7.981972   7.974499   9.263406   9.219831
    40  H    7.481391   8.679502   8.734944   9.946925  10.013004
    41  H    7.357986   8.342745   8.153704   9.671967   9.315166
    42  H    7.089532   8.236860   8.309707   9.455565   9.548901
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862979   0.000000
    23  H    4.285574   2.149608   0.000000
    24  C    3.393086   1.390522   3.393651   0.000000
    25  H    2.463266   3.389694   4.945849   2.152124   0.000000
    26  H    4.947830   1.084915   2.470375   2.150693   4.290223
    27  H    4.288051   2.152022   4.290898   1.084708   2.482400
    28  C    3.582316   6.551148   5.807511   6.600922   5.976207
    29  C    3.599486   6.419724   5.535136   6.557841   6.057840
    30  C    4.811090   7.671763   6.700923   7.813108   7.233640
    31  C    5.757954   8.830610   7.875628   8.914249   8.177574
    32  C    5.778558   8.948063   8.084446   8.971543   8.148447
    33  C    4.791289   7.880468   7.127849   7.881740   7.103999
    34  H    3.021653   5.787146   5.189502   5.815624   5.272653
    35  H    5.252447   7.871517   6.845310   8.065841   7.584894
    36  H    6.728043   9.786317   8.783402   9.879849   9.122707
    37  H    5.196002   8.208490   7.557974   8.159241   7.336646
    38  S    2.899360   5.038109   4.173601   5.288618   5.137498
    39  C    7.126987  10.357475   9.505622  10.342783   9.420280
    40  H    7.896122  11.088449  10.131232  11.123140  10.238087
    41  H    7.226329  10.671928  10.021384  10.516530   9.390061
    42  H    7.530238  10.564270   9.642278  10.610709   9.793829
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482181   0.000000
    28  C    7.531611   7.607108   0.000000
    29  C    7.380477   7.593230   1.393876   0.000000
    30  C    8.612909   8.836169   2.405451   1.393296   0.000000
    31  C    9.791647   9.924983   2.774113   2.412295   1.390072
    32  C    9.925706   9.961851   2.429634   2.813041   2.426396
    33  C    8.857977   8.858042   1.388236   2.408602   2.769161
    34  H    6.761009   6.802449   1.084584   2.153838   3.391795
    35  H    8.768337   9.077988   3.392075   2.153687   1.084520
    36  H   10.735157  10.886177   3.859800   3.390008   2.140175
    37  H    9.171482   9.090290   2.138087   3.387053   3.855098
    38  S    5.954690   6.330443   2.796877   1.781176   2.722558
    39  C   11.335539  11.309707   3.806838   4.317612   3.810485
    40  H   12.054269  12.109559   4.577667   4.825991   4.029267
    41  H   11.686632  11.430483   4.217405   4.816950   4.382822
    42  H   11.506288  11.580122   4.099257   4.818123   4.503978
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394579   0.000000
    33  C    2.391437   1.397064   0.000000
    34  H    3.858653   3.407124   2.145525   0.000000
    35  H    2.144500   3.402408   3.853459   4.293998   0.000000
    36  H    1.085773   2.149618   3.380427   4.944356   2.454615
    37  H    3.379289   2.150472   1.086009   2.455997   4.939361
    38  S    4.029213   4.592523   4.076559   2.963203   2.838233
    39  C    2.528728   1.504602   2.522621   4.667632   4.672135
    40  H    2.647202   2.156174   3.418691   5.526163   4.700967
    41  H    3.159020   2.152061   2.933880   4.996317   5.245515
    42  H    3.329324   2.156719   2.754703   4.811356   5.416705
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283742   0.000000
    38  S    4.861937   4.934575   0.000000
    39  C    2.736343   2.722614   6.097021   0.000000
    40  H    2.409063   3.764000   6.565425   1.092214   0.000000
    41  H    3.348837   2.952864   6.563364   1.095238   1.767571
    42  H    3.621741   2.616014   6.581955   1.093283   1.772847
                   41         42
    41  H    0.000000
    42  H    1.761136   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.886447   -1.109411    3.053412
      2          6           0       -3.200103   -0.695437    2.861257
      3          6           0       -3.708771   -0.576298    1.574327
      4          6           0       -2.928525   -0.863333    0.453389
      5          6           0       -1.605981   -1.237605    0.677279
      6          6           0       -1.079231   -1.380228    1.954607
      7          1           0       -1.483321   -1.218318    4.054283
      8          1           0       -3.830836   -0.474327    3.715576
      9          1           0       -4.733733   -0.264123    1.409447
     10          1           0       -0.050106   -1.686535    2.097283
     11         53           0       -0.268858   -1.608295   -0.963464
     12          6           0       -3.561828   -0.816661   -0.942292
     13          8           0       -2.957142   -1.480626   -1.820679
     14          8           0       -4.610779   -0.162168   -1.065619
     15          6           0        1.783818   -1.093115   -0.690855
     16          6           0        2.264903   -0.176954    0.162351
     17          6           0        3.748138    0.037348    0.109444
     18          6           0        4.292271    1.322099    0.002877
     19          6           0        4.618577   -1.056420    0.135080
     20          6           0        5.665748    1.504428   -0.099063
     21          1           0        3.633210    2.183547   -0.009449
     22          6           0        5.994442   -0.873396    0.038381
     23          1           0        4.210497   -2.055631    0.240067
     24          6           0        6.523203    0.407087   -0.081309
     25          1           0        6.068135    2.507560   -0.193405
     26          1           0        6.653617   -1.734711    0.064196
     27          1           0        7.595835    0.551322   -0.153744
     28          6           0        0.149462    1.959985   -0.813504
     29          6           0        0.116185    1.656568    0.546541
     30          6           0       -0.993135    2.030531    1.302079
     31          6           0       -2.058534    2.689246    0.699319
     32          6           0       -2.053189    2.974683   -0.665727
     33          6           0       -0.930756    2.598310   -1.407532
     34          1           0        1.006613    1.676447   -1.414520
     35          1           0       -1.038471    1.793407    2.359387
     36          1           0       -2.919763    2.962439    1.301444
     37          1           0       -0.899024    2.808245   -2.472584
     38         16           0        1.466944    0.868223    1.398920
     39          6           0       -3.210926    3.674212   -1.324613
     40          1           0       -4.091215    3.678516   -0.678081
     41          1           0       -2.957082    4.715105   -1.551884
     42          1           0       -3.478506    3.193658   -2.269460
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2635283           0.1130038           0.1013797
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3362.3158440206 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3362.2788089883 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3362.2733909698 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.17D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.92D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.996542    0.082600    0.000082   -0.009047 Ang=   9.53 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37978092.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.05D-14 for    285.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.69D-15 for   2518    117.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.07D-14 for    285.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.40D-15 for   2970   2545.
 Error on total polarization charges =  0.06427
 SCF Done:  E(RwB97XD) =  -8316.25184409     A.U. after   17 cycles
            NFock= 17  Conv=0.52D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000075079    0.000100848    0.000063665
      2        6           0.000092026    0.000003307    0.000119815
      3        6          -0.000072116   -0.000105733   -0.000198107
      4        6          -0.000209954   -0.000312726   -0.000025982
      5        6           0.000298599    0.000242655    0.000042020
      6        6          -0.000019092    0.000061740    0.000072967
      7        1           0.000000786    0.000005341    0.000023862
      8        1          -0.000008485    0.000011930   -0.000014042
      9        1          -0.000029568   -0.000032729    0.000017126
     10        1          -0.000308446   -0.000187925   -0.000085949
     11       53           0.000091773    0.000179239   -0.000198086
     12        6           0.000061862    0.000116651   -0.000012034
     13        8           0.000049882   -0.000082370    0.000140438
     14        8          -0.000198121    0.000013083    0.000007239
     15        6           0.000151048   -0.000427876    0.000417497
     16        6           0.000116340    0.000059775   -0.000564679
     17        6          -0.000021710    0.000000823   -0.000088354
     18        6          -0.000025088   -0.000089190   -0.000005910
     19        6           0.000049957    0.000050585    0.000094342
     20        6          -0.000026629    0.000002381    0.000040393
     21        1          -0.000036918    0.000095281    0.000011476
     22        6          -0.000012757    0.000006455    0.000038929
     23        1          -0.000100245    0.000033559   -0.000057249
     24        6           0.000055918    0.000048911   -0.000023954
     25        1           0.000005186   -0.000009115   -0.000003577
     26        1           0.000009350   -0.000010284    0.000024119
     27        1          -0.000003587    0.000022092   -0.000009562
     28        6          -0.000214665   -0.000278113   -0.000267809
     29        6           0.000318005    0.000339002    0.000141817
     30        6           0.000031578    0.000321249    0.000106187
     31        6           0.000069930    0.000037963   -0.000256604
     32        6           0.000057567   -0.000129824   -0.000096448
     33        6          -0.000108571    0.000068818    0.000137851
     34        1          -0.000076660    0.000056871   -0.000027303
     35        1          -0.000115281   -0.000392062    0.000013351
     36        1           0.000015404    0.000020025   -0.000019760
     37        1          -0.000036489   -0.000009833   -0.000039565
     38       16          -0.000047249   -0.000029248    0.000261828
     39        6           0.000176814    0.000619174    0.000223121
     40        1          -0.000038085   -0.000053658   -0.000170369
     41        1          -0.000027732    0.000014544    0.000163472
     42        1           0.000010344   -0.000381616    0.000003831
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000619174 RMS     0.000156821

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001411304 RMS     0.000201698
 Search for a local minimum.
 Step number  73 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   51   53   54
                                                     56   57   58   60   61
                                                     63   65   67   66   68
                                                     64   69   70   71   72
                                                     73
 DE= -2.08D-04 DEPred=-1.53D-05 R= 1.37D+01
 TightC=F SS=  1.41D+00  RLast= 1.99D-01 DXNew= 8.4090D-02 5.9631D-01
 Trust test= 1.37D+01 RLast= 1.99D-01 DXMaxT set to 8.41D-02
 ITU=  1 -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1  1  1
 ITU= -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1
 ITU=  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0
 ITU=  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00005   0.00216   0.00441   0.00749   0.01083
     Eigenvalues ---    0.01325   0.01517   0.01671   0.01689   0.01756
     Eigenvalues ---    0.01767   0.01833   0.01852   0.01870   0.02109
     Eigenvalues ---    0.02124   0.02183   0.02315   0.02379   0.02391
     Eigenvalues ---    0.02420   0.02546   0.02563   0.02598   0.02669
     Eigenvalues ---    0.02703   0.02737   0.02846   0.02911   0.02933
     Eigenvalues ---    0.02949   0.03010   0.03750   0.04558   0.05679
     Eigenvalues ---    0.05881   0.07039   0.09111   0.10426   0.10574
     Eigenvalues ---    0.10692   0.11101   0.11196   0.11343   0.11444
     Eigenvalues ---    0.11568   0.11883   0.12120   0.12188   0.12231
     Eigenvalues ---    0.12346   0.12362   0.12477   0.12593   0.13836
     Eigenvalues ---    0.14336   0.15523   0.16835   0.17242   0.17946
     Eigenvalues ---    0.18454   0.18687   0.18911   0.19215   0.19300
     Eigenvalues ---    0.19365   0.19490   0.19531   0.20041   0.20454
     Eigenvalues ---    0.20626   0.21523   0.23158   0.24546   0.25003
     Eigenvalues ---    0.26135   0.28031   0.28450   0.30549   0.32150
     Eigenvalues ---    0.32331   0.32860   0.33463   0.34110   0.34716
     Eigenvalues ---    0.35723   0.35901   0.36029   0.36106   0.36131
     Eigenvalues ---    0.36164   0.36241   0.36265   0.36298   0.36405
     Eigenvalues ---    0.36471   0.36518   0.37143   0.38458   0.39742
     Eigenvalues ---    0.41226   0.42152   0.42370   0.42591   0.42847
     Eigenvalues ---    0.44180   0.47353   0.47522   0.47779   0.47811
     Eigenvalues ---    0.48016   0.48657   0.51459   0.51737   0.51902
     Eigenvalues ---    0.55171   0.59364   0.70807   0.82507   2.19939
 Eigenvalue     1 is   5.19D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42252  -0.41856  -0.40865  -0.40034  -0.39639
                          D93       D76       D77       D89       D85
   1                   -0.38647   0.05138   0.04610  -0.03157   0.02867
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    73   72   71   70   69
 RFO step:  Lambda=-5.58989105D-05.
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did     3 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.19531    0.00000    0.00000    0.44925    0.35544
 Iteration  1 RMS(Cart)=  0.01461344 RMS(Int)=  0.00003811
 Iteration  2 RMS(Cart)=  0.00019058 RMS(Int)=  0.00000072
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000072
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62800  -0.00006   0.00006   0.00000   0.00006   2.62806
    R2        2.62686  -0.00002   0.00001   0.00000   0.00001   2.62687
    R3        2.04938   0.00001   0.00002   0.00000   0.00002   2.04940
    R4        2.62470   0.00006   0.00011   0.00000   0.00011   2.62481
    R5        2.04979  -0.00001  -0.00002   0.00000  -0.00002   2.04976
    R6        2.63728  -0.00002  -0.00005   0.00000  -0.00005   2.63723
    R7        2.04858   0.00002   0.00002   0.00000   0.00002   2.04860
    R8        2.63163   0.00029   0.00016   0.00000   0.00016   2.63179
    R9        2.89762  -0.00003  -0.00052   0.00000  -0.00052   2.89710
   R10        2.62486  -0.00003   0.00002   0.00000   0.00002   2.62489
   R11        4.06065   0.00026   0.00059   0.00000   0.00059   4.06124
   R12        2.04691  -0.00026  -0.00042   0.00000  -0.00042   2.04649
   R13        4.03234   0.00019  -0.00118   0.00000  -0.00118   4.03117
   R14        2.37389  -0.00009   0.00028   0.00000   0.00028   2.37417
   R15        2.34803   0.00018  -0.00012   0.00000  -0.00012   2.34791
   R16        2.53446  -0.00011  -0.00049   0.00000  -0.00049   2.53397
   R17        2.83378  -0.00007   0.00041   0.00000   0.00041   2.83419
   R18        3.41107   0.00023   0.00179   0.00000   0.00179   3.41286
   R19        2.64428   0.00001   0.00002   0.00000   0.00002   2.64430
   R20        2.64200  -0.00012  -0.00029   0.00000  -0.00029   2.64171
   R21        2.62534  -0.00001  -0.00006   0.00000  -0.00006   2.62528
   R22        2.04981   0.00009   0.00016   0.00000   0.00016   2.04997
   R23        2.62927   0.00005   0.00008   0.00000   0.00008   2.62935
   R24        2.04926   0.00002   0.00006   0.00000   0.00006   2.04932
   R25        2.63188  -0.00001   0.00006   0.00000   0.00006   2.63194
   R26        2.05023  -0.00001  -0.00004   0.00000  -0.00004   2.05019
   R27        2.62771   0.00005  -0.00002   0.00000  -0.00002   2.62769
   R28        2.05019   0.00000   0.00000   0.00000   0.00000   2.05019
   R29        2.04980   0.00000  -0.00001   0.00000  -0.00001   2.04979
   R30        2.63404   0.00017   0.00000   0.00000   0.00000   2.63405
   R31        2.62339   0.00005   0.00030   0.00000   0.00030   2.62369
   R32        2.04957  -0.00004  -0.00001   0.00000  -0.00001   2.04955
   R33        2.63295   0.00005   0.00025   0.00000   0.00025   2.63320
   R34        3.36593   0.00007  -0.00095   0.00000  -0.00095   3.36498
   R35        2.62686  -0.00006  -0.00037   0.00000  -0.00037   2.62649
   R36        2.04945   0.00026   0.00038   0.00000   0.00038   2.04983
   R37        2.63537  -0.00019   0.00012   0.00000   0.00012   2.63550
   R38        2.05181  -0.00002  -0.00003   0.00000  -0.00003   2.05179
   R39        2.64007  -0.00019  -0.00034   0.00000  -0.00034   2.63973
   R40        2.84329  -0.00003   0.00010   0.00000   0.00010   2.84339
   R41        2.05226   0.00002   0.00005   0.00000   0.00005   2.05231
   R42        2.06399  -0.00005  -0.00008   0.00000  -0.00008   2.06391
   R43        2.06970   0.00005  -0.00009   0.00000  -0.00009   2.06961
   R44        2.06600  -0.00001  -0.00003   0.00000  -0.00003   2.06597
    A1        2.09129  -0.00001   0.00018   0.00000   0.00018   2.09147
    A2        2.10429  -0.00000  -0.00008   0.00000  -0.00008   2.10421
    A3        2.08759   0.00001  -0.00010   0.00000  -0.00010   2.08749
    A4        2.09383  -0.00002   0.00001   0.00000   0.00001   2.09383
    A5        2.09570   0.00003   0.00006   0.00000   0.00006   2.09576
    A6        2.09362  -0.00001  -0.00007   0.00000  -0.00007   2.09355
    A7        2.11978   0.00001  -0.00027   0.00000  -0.00027   2.11951
    A8        2.10818  -0.00003  -0.00009   0.00000  -0.00009   2.10809
    A9        2.05518   0.00002   0.00037   0.00000   0.00037   2.05555
   A10        2.04553   0.00007   0.00035   0.00000   0.00036   2.04589
   A11        2.08738  -0.00008   0.00082   0.00000   0.00082   2.08820
   A12        2.14928   0.00001  -0.00100   0.00000  -0.00100   2.14829
   A13        2.13600  -0.00023  -0.00020   0.00000  -0.00020   2.13580
   A14        2.11130   0.00018   0.00028   0.00000   0.00028   2.11157
   A15        2.03585   0.00005  -0.00008   0.00000  -0.00008   2.03577
   A16        2.07909   0.00017  -0.00008   0.00000  -0.00008   2.07900
   A17        2.09751  -0.00009  -0.00042   0.00000  -0.00042   2.09708
   A18        2.10652  -0.00008   0.00053   0.00000   0.00054   2.10706
   A19        2.04812   0.00091  -0.00670   0.00000  -0.00670   2.04142
   A20        2.00596  -0.00023  -0.00051   0.00000  -0.00051   2.00545
   A21        2.04323   0.00014   0.00035   0.00000   0.00035   2.04357
   A22        2.23366   0.00009   0.00017   0.00000   0.00017   2.23383
   A23        2.20342   0.00141   0.00051   0.00000   0.00051   2.20393
   A24        2.01526  -0.00009   0.00041   0.00000   0.00041   2.01567
   A25        2.30874   0.00083   0.00428   0.00000   0.00428   2.31302
   A26        1.95916  -0.00074  -0.00471   0.00000  -0.00471   1.95445
   A27        2.11592  -0.00021  -0.00073   0.00000  -0.00072   2.11520
   A28        2.09828   0.00020   0.00068   0.00000   0.00068   2.09896
   A29        2.06870   0.00001   0.00007   0.00000   0.00007   2.06877
   A30        2.10659   0.00002  -0.00001   0.00000  -0.00001   2.10658
   A31        2.08720   0.00003   0.00014   0.00000   0.00014   2.08734
   A32        2.08935  -0.00005  -0.00013   0.00000  -0.00013   2.08922
   A33        2.10770  -0.00001  -0.00001   0.00000  -0.00001   2.10769
   A34        2.08099  -0.00008  -0.00045   0.00000  -0.00045   2.08054
   A35        2.09446   0.00010   0.00046   0.00000   0.00047   2.09493
   A36        2.09940  -0.00000  -0.00000   0.00000  -0.00000   2.09939
   A37        2.08793   0.00001   0.00003   0.00000   0.00003   2.08796
   A38        2.09586  -0.00001  -0.00002   0.00000  -0.00002   2.09583
   A39        2.09803   0.00002   0.00003   0.00000   0.00003   2.09806
   A40        2.08833  -0.00000  -0.00001   0.00000  -0.00001   2.08831
   A41        2.09680  -0.00001  -0.00001   0.00000  -0.00001   2.09679
   A42        2.08580  -0.00004  -0.00006   0.00000  -0.00006   2.08574
   A43        2.09808   0.00000  -0.00003   0.00000  -0.00003   2.09805
   A44        2.09928   0.00004   0.00009   0.00000   0.00009   2.09937
   A45        2.09327   0.00001   0.00009   0.00000   0.00009   2.09337
   A46        2.09746   0.00009   0.00044   0.00000   0.00044   2.09790
   A47        2.09213  -0.00010  -0.00043   0.00000  -0.00043   2.09170
   A48        2.08253  -0.00010  -0.00010   0.00000  -0.00009   2.08243
   A49        2.14739   0.00036   0.00119   0.00000   0.00119   2.14858
   A50        2.05226  -0.00026  -0.00115   0.00000  -0.00115   2.05112
   A51        2.09702  -0.00004  -0.00013   0.00000  -0.00013   2.09690
   A52        2.09816   0.00002  -0.00060   0.00000  -0.00060   2.09756
   A53        2.08783   0.00001   0.00065   0.00000   0.00065   2.08848
   A54        2.11588   0.00012   0.00039   0.00000   0.00039   2.11627
   A55        2.07910  -0.00005  -0.00005   0.00000  -0.00005   2.07905
   A56        2.08789  -0.00007  -0.00029   0.00000  -0.00029   2.08760
   A57        2.05745   0.00001  -0.00019   0.00000  -0.00019   2.05726
   A58        2.11864  -0.00002   0.00010   0.00000   0.00010   2.11875
   A59        2.10707   0.00001   0.00009   0.00000   0.00009   2.10716
   A60        2.11979  -0.00000   0.00005   0.00000   0.00005   2.11984
   A61        2.07807   0.00002  -0.00005   0.00000  -0.00005   2.07801
   A62        2.08533  -0.00002   0.00001   0.00000   0.00001   2.08533
   A63        1.83764   0.00097   0.00385   0.00000   0.00385   1.84149
   A64        1.94204   0.00005  -0.00008   0.00000  -0.00008   1.94196
   A65        1.93306   0.00012   0.00138   0.00000   0.00138   1.93443
   A66        1.94166  -0.00035  -0.00273   0.00000  -0.00273   1.93894
   A67        1.88167  -0.00001   0.00048   0.00000   0.00048   1.88215
   A68        1.89236  -0.00007  -0.00203   0.00000  -0.00203   1.89033
   A69        1.87039   0.00028   0.00312   0.00000   0.00312   1.87351
    D1        0.01963   0.00001  -0.00023   0.00000  -0.00023   0.01940
    D2       -3.13189  -0.00005  -0.00051   0.00000  -0.00051  -3.13239
    D3       -3.12748   0.00009   0.00056   0.00000   0.00056  -3.12693
    D4        0.00419   0.00002   0.00028   0.00000   0.00028   0.00447
    D5       -0.00562   0.00011   0.00141   0.00000   0.00141  -0.00422
    D6        3.12316   0.00017   0.00468   0.00000   0.00468   3.12784
    D7        3.14144   0.00003   0.00062   0.00000   0.00063  -3.14112
    D8       -0.01297   0.00009   0.00390   0.00000   0.00390  -0.00907
    D9       -0.00061  -0.00009  -0.00100   0.00000  -0.00100  -0.00161
   D10        3.13105  -0.00005   0.00000   0.00000   0.00000   3.13105
   D11       -3.13230  -0.00003  -0.00072   0.00000  -0.00072  -3.13302
   D12       -0.00063   0.00001   0.00027   0.00000   0.00027  -0.00036
   D13       -0.03129   0.00005   0.00098   0.00000   0.00098  -0.03030
   D14        3.06395   0.00003   0.00543   0.00000   0.00543   3.06938
   D15        3.11995   0.00002   0.00002   0.00000   0.00002   3.11996
   D16       -0.06800  -0.00000   0.00446   0.00000   0.00446  -0.06354
   D17        0.04608   0.00006   0.00024   0.00000   0.00024   0.04631
   D18       -3.08620  -0.00014   0.00011   0.00000   0.00011  -3.08610
   D19       -3.04737   0.00009  -0.00443   0.00000  -0.00443  -3.05180
   D20        0.10353  -0.00011  -0.00456   0.00000  -0.00456   0.09897
   D21       -2.75822   0.00003  -0.00374   0.00000  -0.00374  -2.76196
   D22        0.35738  -0.00007  -0.00333   0.00000  -0.00333   0.35405
   D23        0.33412   0.00001   0.00102   0.00000   0.00102   0.33514
   D24       -2.83346  -0.00009   0.00143   0.00000   0.00143  -2.83203
   D25       -0.02827  -0.00015  -0.00142   0.00000  -0.00142  -0.02969
   D26        3.12620  -0.00021  -0.00471   0.00000  -0.00471   3.12150
   D27        3.10439   0.00005  -0.00129   0.00000  -0.00129   3.10310
   D28       -0.02432  -0.00001  -0.00458   0.00000  -0.00458  -0.02890
   D29        2.55155   0.00034   0.00785   0.00000   0.00785   2.55940
   D30       -0.58124   0.00015   0.00772   0.00000   0.00772  -0.57352
   D31       -0.42704  -0.00045  -0.01426   0.00000  -0.01426  -0.44131
   D32       -3.09291  -0.00012   0.00480   0.00000   0.00480  -3.08810
   D33        0.05653  -0.00014   0.00833   0.00000   0.00833   0.06486
   D34        2.26732   0.00003  -0.00204   0.00000  -0.00204   2.26528
   D35       -0.84832  -0.00000  -0.00327   0.00000  -0.00327  -0.85159
   D36       -0.88054   0.00005  -0.00480   0.00000  -0.00480  -0.88534
   D37        2.28701   0.00002  -0.00604   0.00000  -0.00604   2.28097
   D38       -0.88579  -0.00067   0.00642   0.00000   0.00642  -0.87937
   D39        2.26345  -0.00069   0.00983   0.00000   0.00984   2.27328
   D40       -3.09641  -0.00004  -0.00146   0.00000  -0.00146  -3.09787
   D41        0.03520  -0.00004  -0.00175   0.00000  -0.00175   0.03346
   D42        0.01966  -0.00000  -0.00024   0.00000  -0.00024   0.01942
   D43       -3.13191  -0.00001  -0.00052   0.00000  -0.00052  -3.13244
   D44        3.10120   0.00003   0.00165   0.00000   0.00165   3.10285
   D45       -0.04933   0.00006   0.00257   0.00000   0.00257  -0.04675
   D46       -0.01514   0.00001   0.00046   0.00000   0.00046  -0.01468
   D47        3.11753   0.00003   0.00138   0.00000   0.00138   3.11891
   D48       -0.01266   0.00001  -0.00008   0.00000  -0.00008  -0.01274
   D49        3.12824   0.00000  -0.00012   0.00000  -0.00012   3.12812
   D50        3.13892   0.00001   0.00021   0.00000   0.00021   3.13913
   D51       -0.00336   0.00000   0.00016   0.00000   0.00016  -0.00320
   D52        0.00358  -0.00001  -0.00037   0.00000  -0.00037   0.00322
   D53        3.13734  -0.00000  -0.00033   0.00000  -0.00033   3.13700
   D54       -3.12901  -0.00004  -0.00129   0.00000  -0.00129  -3.13030
   D55        0.00474  -0.00003  -0.00126   0.00000  -0.00126   0.00348
   D56        0.00073  -0.00001   0.00018   0.00000   0.00018   0.00091
   D57       -3.13384  -0.00001  -0.00007   0.00000  -0.00007  -3.13391
   D58       -3.14017  -0.00001   0.00022   0.00000   0.00022  -3.13994
   D59        0.00845  -0.00000  -0.00002   0.00000  -0.00002   0.00842
   D60        0.00378   0.00001   0.00004   0.00000   0.00004   0.00382
   D61        3.13834   0.00001   0.00029   0.00000   0.00029   3.13863
   D62       -3.12994   0.00001   0.00001   0.00000   0.00001  -3.12993
   D63        0.00463   0.00000   0.00025   0.00000   0.00025   0.00488
   D64       -0.02817   0.00020   0.00470   0.00000   0.00470  -0.02346
   D65       -3.12046   0.00030   0.00607   0.00000   0.00607  -3.11440
   D66        3.14032   0.00003   0.00015   0.00000   0.00015   3.14047
   D67        0.04802   0.00013   0.00151   0.00000   0.00151   0.04954
   D68        0.02359  -0.00007  -0.00195   0.00000  -0.00195   0.02164
   D69       -3.11816  -0.00011  -0.00171   0.00000  -0.00171  -3.11986
   D70        3.13838   0.00010   0.00260   0.00000   0.00260   3.14097
   D71       -0.00337   0.00006   0.00284   0.00000   0.00284  -0.00053
   D72        0.00945  -0.00015  -0.00308   0.00000  -0.00308   0.00637
   D73        3.13138  -0.00019  -0.00721   0.00000  -0.00721   3.12417
   D74        3.10442  -0.00023  -0.00430   0.00000  -0.00430   3.10011
   D75       -0.05684  -0.00027  -0.00843   0.00000  -0.00843  -0.06527
   D76       -0.53248   0.00001   0.00058   0.00000   0.00058  -0.53190
   D77        2.65761   0.00011   0.00189   0.00000   0.00189   2.65950
   D78        0.01458  -0.00002  -0.00136   0.00000  -0.00136   0.01323
   D79        3.12895   0.00006   0.00085   0.00000   0.00085   3.12980
   D80       -3.10746   0.00002   0.00276   0.00000   0.00276  -3.10470
   D81        0.00690   0.00009   0.00497   0.00000   0.00497   0.01187
   D82       -0.01924   0.00014   0.00406   0.00000   0.00406  -0.01517
   D83        3.12989   0.00014   0.00388   0.00000   0.00388   3.13377
   D84       -3.13347   0.00007   0.00184   0.00000   0.00184  -3.13163
   D85        0.01566   0.00007   0.00166   0.00000   0.00166   0.01732
   D86        0.00014  -0.00010  -0.00241   0.00000  -0.00241  -0.00228
   D87       -3.14130  -0.00006  -0.00266   0.00000  -0.00266   3.13923
   D88        3.13425  -0.00010  -0.00223   0.00000  -0.00223   3.13202
   D89       -0.00719  -0.00006  -0.00248   0.00000  -0.00248  -0.00966
   D90       -0.25062  -0.00014  -0.00251   0.00000  -0.00251  -0.25313
   D91        1.84212  -0.00005  -0.00104   0.00000  -0.00104   1.84108
   D92       -2.36274   0.00016   0.00200   0.00000   0.00200  -2.36074
   D93        2.89872  -0.00014  -0.00270   0.00000  -0.00270   2.89602
   D94       -1.29172  -0.00004  -0.00123   0.00000  -0.00123  -1.29295
   D95        0.78659   0.00016   0.00181   0.00000   0.00181   0.78841
         Item               Value     Threshold  Converged?
 Maximum Force            0.001411     0.000450     NO 
 RMS     Force            0.000202     0.000300     YES
 Maximum Displacement     0.055145     0.001800     NO 
 RMS     Displacement     0.014590     0.001200     NO 
 Predicted change in Energy=-5.999763D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.421885   -2.875084    2.201830
      2          6           0       -2.772874   -2.558762    2.295853
      3          6           0       -3.408223   -1.909581    1.245048
      4          6           0       -2.719586   -1.559422    0.082824
      5          6           0       -1.359396   -1.854637    0.034880
      6          6           0       -0.705888   -2.519367    1.064670
      7          1           0       -0.919408   -3.393914    3.010821
      8          1           0       -3.333371   -2.826846    3.184965
      9          1           0       -4.462993   -1.665398    1.300239
     10          1           0        0.349291   -2.751786    0.991354
     11         53           0       -0.160946   -1.277995   -1.653281
     12          6           0       -3.481234   -0.930005   -1.089380
     13          8           0       -2.916800   -1.038897   -2.206514
     14          8           0       -4.578553   -0.405775   -0.834849
     15          6           0        1.870162   -0.754865   -1.264069
     16          6           0        2.362340   -0.292446   -0.105628
     17          6           0        3.818328    0.067044   -0.120639
     18          6           0        4.264304    1.304204    0.357480
     19          6           0        4.758807   -0.824792   -0.644416
     20          6           0        5.608885    1.647283    0.291247
     21          1           0        3.550444    2.005992    0.775427
     22          6           0        6.106277   -0.483402   -0.705578
     23          1           0        4.428135   -1.795028   -0.998452
     24          6           0        6.536257    0.754400   -0.240293
     25          1           0        5.933834    2.616156    0.655577
     26          1           0        6.821365   -1.191065   -1.111664
     27          1           0        7.586812    1.020726   -0.284859
     28          6           0        0.013098    1.818683    0.146409
     29          6           0        0.136929    0.922787    1.207038
     30          6           0       -0.913574    0.788162    2.112556
     31          6           0       -2.074022    1.535943    1.951494
     32          6           0       -2.223017    2.419399    0.882692
     33          6           0       -1.159536    2.544448   -0.014333
     34          1           0        0.822265    1.935675   -0.566240
     35          1           0       -0.838750    0.083422    2.933754
     36          1           0       -2.886570    1.409798    2.660523
     37          1           0       -1.248392    3.223363   -0.857335
     38         16           0        1.615486   -0.020185    1.516020
     39          6           0       -3.481819    3.223090    0.699697
     40          1           0       -4.292224    2.837055    1.321840
     41          1           0       -3.318364    4.270771    0.973712
     42          1           0       -3.811237    3.206405   -0.342626
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390709   0.000000
     3  C    2.406900   1.388991   0.000000
     4  C    2.811615   2.428789   1.395563   0.000000
     5  C    2.396015   2.757846   2.380172   1.392684   0.000000
     6  C    1.390079   2.406200   2.776146   2.437313   1.389030
     7  H    1.084498   2.154993   3.393435   3.896045   3.379229
     8  H    2.150037   1.084687   2.147151   3.406813   3.842500
     9  H    3.394782   2.155423   1.084072   2.129036   3.356972
    10  H    2.148842   3.389232   3.859091   3.415431   2.153910
    11  I    4.359191   4.904916   4.398184   3.104820   2.149113
    12  C    4.342386   3.822882   2.532677   1.533081   2.573150
    13  O    5.003984   4.754158   3.593448   2.356037   2.848647
    14  O    5.028266   4.206796   2.820829   2.372506   3.635740
    15  C    5.229279   6.122490   5.957380   4.850487   3.650590
    16  C    5.129789   6.105221   6.143195   5.240870   4.038749
    17  C    6.442811   7.495214   7.615456   6.740260   5.525021
    18  C    7.293890   8.258431   8.365636   7.553179   6.458200
    19  C    7.106741   8.269102   8.452645   7.549498   6.241348
    20  C    8.575189   9.589742   9.740085   8.926916   7.802955
    21  H    7.112214   7.945630   7.998456   7.246044   6.289626
    22  C    8.417030   9.599742   9.816549   8.926100   7.626588
    23  H    6.755076   7.955518   8.151988   7.232882   5.879357
    24  C    9.081253  10.201422  10.401717   9.546141   8.320104
    25  H    9.308664  10.260461  10.397297   9.625237   8.576972
    26  H    9.042474  10.272838  10.522111   9.622486   8.287324
    27  H   10.125097  11.260370  11.481207  10.630814   9.402371
    28  C    5.321220   5.616385   5.178069   4.345481   3.922940
    29  C    4.224138   4.666226   4.537825   3.947772   3.365565
    30  C    3.699422   3.833079   3.775402   3.590632   3.391147
    31  C    4.465995   4.168163   3.761754   3.672869   3.959814
    32  C    5.514843   5.203985   4.502897   4.088690   4.442073
    33  C    5.861019   5.829458   5.145970   4.391463   4.403898
    34  H    5.986804   6.427796   5.996981   5.018136   4.414459
    35  H    3.102986   3.336000   3.664148   3.790024   3.525707
    36  H    4.551474   3.986901   3.646089   3.935567   4.459013
    37  H    6.824928   6.760149   5.952478   5.091497   5.156981
    38  S    4.224501   5.129349   5.374094   4.818314   3.795907
    39  C    6.609649   6.039879   5.162086   4.882003   5.543462
    40  H    6.453043   5.689637   4.828862   4.830875   5.680644
    41  H    7.494541   6.977689   6.186957   5.928184   6.499199
    42  H    7.011973   6.424712   5.371819   4.907730   5.636327
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144278   0.000000
     8  H    3.390260   2.485782   0.000000
     9  H    3.860129   4.297773   2.485398   0.000000
    10  H    1.082958   2.469853   4.287140   4.943049   0.000000
    11  I    3.037306   5.177473   5.989312   5.232683   3.070260
    12  C    3.855976   5.426366   4.678664   2.686063   4.724538
    13  O    4.216702   6.062695   5.695467   3.883366   4.881363
    14  O    4.803434   6.091593   4.854995   2.481654   5.755210
    15  C    3.895193   5.746388   7.152885   6.893010   3.374563
    16  C    3.967719   5.486459   7.049277   7.102579   3.362155
    17  C    5.344437   6.650595   8.393355   8.579074   4.606142
    18  C    6.310517   7.482206   9.098622   9.266771   5.672757
    19  C    5.971218   7.225183   9.173643   9.462023   5.082605
    20  C    7.604966   8.684950  10.409389  10.650570   6.892407
    21  H    6.219236   7.357687   8.749235   8.830045   5.738506
    22  C    7.326973   8.464217  10.475449  10.822656   6.416232
    23  H    5.580262   6.872184   8.877308   9.184385   4.638068
    24  C    8.054138   9.130455  11.043880  11.367153   7.217260
    25  H    8.403979   9.414619  11.041068  11.262384   7.753364
    26  H    7.947349   9.042510  11.146994  11.548982   6.981853
    27  H    9.117147  10.134414  12.086931  12.446911   8.260888
    28  C    4.492085   6.020432   6.481715   5.788397   4.660058
    29  C    3.546693   4.796185   5.478588   5.278889   3.687018
    30  C    3.475765   4.277461   4.480376   4.390693   3.922136
    31  C    4.370787   5.172890   4.705458   4.047209   5.017861
    32  C    5.169740   6.326369   5.835790   4.677329   5.776654
    33  C    5.197333   6.668836   6.619054   5.510329   5.598041
    34  H    4.984226   6.650813   7.349997   6.662238   4.962065
    35  H    3.207123   3.479126   3.841342   4.343027   3.636312
    36  H    4.768696   5.202700   4.292298   3.713800   5.529530
    37  H    6.080079   7.671976   7.569172   6.236086   6.455435
    38  S    3.440698   4.476848   5.929073   6.300888   3.056169
    39  C    6.388647   7.462707   6.542196   5.022018   7.103634
    40  H    6.451294   7.283785   6.039074   4.505741   7.272415
    41  H    7.275938   8.285662   7.434113   6.054328   7.922645
    42  H    6.663943   7.948113   7.005168   5.182495   7.388473
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.385763   0.000000
    13  O    2.820987   1.256356   0.000000
    14  O    4.576664   1.242462   2.245825   0.000000
    15  C    2.133201   5.357110   4.887114   6.472404   0.000000
    16  C    3.119857   5.960000   5.730640   6.980015   1.340917
    17  C    4.471324   7.430758   7.136941   8.440454   2.403814
    18  C    5.503975   8.190143   7.976995   9.085252   3.549803
    19  C    5.042536   8.252717   7.835875   9.348697   2.955187
    20  C    6.754953   9.548759   9.281254  10.453087   4.708225
    21  H    5.518841   7.844876   7.745229   8.630771   3.821679
    22  C    6.388083   9.605578   9.163914  10.685895   4.281388
    23  H    4.664310   7.957050   7.481926   9.114670   2.774116
    24  C    7.140006  10.193542   9.820500  11.191001   5.009835
    25  H    7.592205  10.210956   9.994233  11.039190   5.618030
    26  H    7.003825  10.305930   9.800700  11.430286   4.972717
    27  H    8.196612  11.267398  10.874773  12.261057   6.065614
    28  C    3.585887   4.614414   4.720839   5.195608   3.472936
    29  C    3.621270   4.668777   4.982550   5.307556   3.453257
    30  C    4.360846   4.449423   5.099552   4.852294   4.640227
    31  C    4.957067   4.160296   4.962773   4.219794   5.580702
    32  C    4.934979   4.085424   4.688746   4.059570   5.607018
    33  C    4.277196   4.314839   4.553460   4.589852   4.650417
    34  H    3.532143   5.196719   5.051651   5.892654   2.970531
    35  H    4.832573   4.918878   5.656876   5.331774   5.065831
    36  H    5.767337   4.459830   5.448401   4.286810   6.535648
    37  H    4.698754   4.721217   4.771869   4.925558   5.071204
    38  S    3.844771   5.795898   5.952870   6.636369   2.886783
    39  C    6.068317   4.522057   5.189397   4.089782   6.951561
    40  H    6.546177   4.545594   5.418863   3.905027   7.587082
    41  H    6.903563   5.597405   6.202231   5.170015   7.562108
    42  H    5.928936   4.216211   4.721937   3.725440   6.987060
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499786   0.000000
    18  C    2.526109   1.399306   0.000000
    19  C    2.513312   1.397932   2.404360   0.000000
    20  C    3.802646   2.423407   1.389240   2.776554   0.000000
    21  H    2.733252   2.152723   1.084797   3.389607   2.144827
    22  C    3.796508   2.424842   2.778217   1.391390   2.404346
    23  H    2.705993   2.147029   3.386832   1.084456   3.860959
    24  C    4.305300   2.806050   2.412755   2.411740   1.392765
    25  H    4.668508   3.402330   2.144157   3.861449   1.084916
    26  H    4.658597   3.403410   3.863070   2.146305   3.390352
    27  H    5.389959   3.890752   3.395883   3.396002   2.153293
    28  C    3.168489   4.197538   4.287422   5.489545   5.600284
    29  C    2.855229   4.005960   4.231129   5.276710   5.595165
    30  C    4.101178   5.281861   5.491540   6.509870   6.826252
    31  C    5.220733   6.416477   6.539798   7.681104   7.861035
    32  C    5.418152   6.560342   6.603396   7.848738   7.892063
    33  C    4.523264   5.561291   5.576244   6.839266   6.834457
    34  H    2.747456   3.559036   3.619344   4.808602   4.871364
    35  H    4.430134   5.569376   5.845396   6.705281   7.141463
    36  H    6.172543   7.381972   7.513333   8.623677   8.822847
    37  H    5.095425   6.014709   5.962278   7.247022   7.129202
    38  S    1.806006   2.745683   3.180010   3.898120   4.497528
    39  C    6.867440   7.995356   7.987594   9.279003   9.235307
    40  H    7.490972   8.691073   8.746073   9.959741  10.025449
    41  H    7.366025   8.354717   8.165606   9.686268   9.329749
    42  H    7.100083   8.253189   8.326037   9.475615   9.569293
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862997   0.000000
    23  H    4.285411   2.149954   0.000000
    24  C    3.393119   1.390513   3.393902   0.000000
    25  H    2.463171   3.389651   4.945855   2.152122   0.000000
    26  H    4.947850   1.084916   2.470858   2.150676   4.290196
    27  H    4.288033   2.152066   4.291262   1.084704   2.482368
    28  C    3.597716   6.569042   5.819120   6.620713   5.995859
    29  C    3.607174   6.424063   5.537612   6.563118   6.064298
    30  C    4.816479   7.670532   6.699633   7.812619   7.235423
    31  C    5.765300   8.834878   7.878806   8.919173   8.183643
    32  C    5.789236   8.962477   8.095549   8.986556   8.162384
    33  C    4.805993   7.901756   7.142941   7.904465   7.125294
    34  H    3.041049   5.813100   5.206462   5.843916   5.299437
    35  H    5.255442   7.861261   6.835999   8.057016   7.581077
    36  H    6.733809   9.787040   8.784300   9.880990   9.125494
    37  H    5.213130   8.237372   7.578068   8.190072   7.364915
    38  S    2.897919   5.031628   4.169368   5.281913   5.132133
    39  C    7.137211  10.375185   9.520115  10.360495   9.435297
    40  H    7.905483  11.102463  10.143205  11.137042  10.250120
    41  H    7.235265  10.688594  10.034520  10.533387   9.404368
    42  H    7.542240  10.587894   9.660833  10.634540   9.813828
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482244   0.000000
    28  C    7.549425   7.627835   0.000000
    29  C    7.384202   7.598428   1.393879   0.000000
    30  C    8.610587   8.835058   2.405500   1.393428   0.000000
    31  C    9.795275   9.929675   2.773868   2.412152   1.389877
    32  C    9.940510   9.977585   2.429647   2.813253   2.426550
    33  C    8.879920   8.882203   1.388397   2.408808   2.769241
    34  H    6.786987   6.831941   1.084576   2.154099   3.392030
    35  H    8.755974   9.067971   3.392059   2.153608   1.084722
    36  H   10.734891  10.886616   3.859539   3.389889   2.139957
    37  H    9.201784   9.123605   2.138220   3.387241   3.855199
    38  S    5.947845   6.323243   2.797305   1.780673   2.721290
    39  C   11.354355  11.328475   3.806959   4.317884   3.810634
    40  H   12.068950  12.124027   4.577611   4.826489   4.029699
    41  H   11.704467  11.448566   4.218508   4.816896   4.382756
    42  H   11.531756  11.605863   4.097618   4.817093   4.502474
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394645   0.000000
    33  C    2.391202   1.396883   0.000000
    34  H    3.858399   3.406924   2.145400   0.000000
    35  H    2.144888   3.402916   3.853669   4.294155   0.000000
    36  H    1.085758   2.149485   3.380079   4.944088   2.455096
    37  H    3.379138   2.150335   1.086035   2.455707   4.939573
    38  S    4.027857   4.592034   4.076772   2.964860   2.836190
    39  C    2.528904   1.504656   2.522576   4.667459   4.672723
    40  H    2.647599   2.156132   3.418290   5.525878   4.701834
    41  H    3.159704   2.153055   2.935466   4.996893   5.246345
    42  H    3.327364   2.154815   2.752723   4.809792   5.415105
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283453   0.000000
    38  S    4.860375   4.935100   0.000000
    39  C    2.736273   2.722598   6.096534   0.000000
    40  H    2.409356   3.763369   6.565254   1.092173   0.000000
    41  H    3.349171   2.955432   6.561195   1.095188   1.767806
    42  H    3.619629   2.614075   6.581396   1.093266   1.771501
                   41         42
    41  H    0.000000
    42  H    1.763106   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.865148   -1.084563    3.061046
      2          6           0       -3.181280   -0.677190    2.871531
      3          6           0       -3.697159   -0.573298    1.586085
      4          6           0       -2.921186   -0.868283    0.464281
      5          6           0       -1.596083   -1.235653    0.684985
      6          6           0       -1.062660   -1.364385    1.961031
      7          1           0       -1.456609   -1.182050    4.060909
      8          1           0       -3.808406   -0.449576    3.726779
      9          1           0       -4.724097   -0.266424    1.423485
     10          1           0       -0.033266   -1.669691    2.102216
     11         53           0       -0.265264   -1.617139   -0.958815
     12          6           0       -3.558596   -0.831962   -0.929536
     13          8           0       -2.953603   -1.499123   -1.805499
     14          8           0       -4.609942   -0.181678   -1.054093
     15          6           0        1.786042   -1.101075   -0.682468
     16          6           0        2.264104   -0.171589    0.157514
     17          6           0        3.747449    0.043661    0.105429
     18          6           0        4.289428    1.327451   -0.021844
     19          6           0        4.619811   -1.047586    0.154208
     20          6           0        5.662935    1.510804   -0.121075
     21          1           0        3.628726    2.187276   -0.052795
     22          6           0        5.995775   -0.863461    0.060479
     23          1           0        4.212707   -2.045556    0.274073
     24          6           0        6.522547    0.415744   -0.079783
     25          1           0        6.063711    2.512883   -0.231794
     26          1           0        6.656535   -1.722811    0.104715
     27          1           0        7.595180    0.560936   -0.150202
     28          6           0        0.125271    1.945244   -0.834322
     29          6           0        0.107909    1.662548    0.530478
     30          6           0       -0.993864    2.045810    1.292613
     31          6           0       -2.065513    2.696231    0.692383
     32          6           0       -2.073990    2.965712   -0.675953
     33          6           0       -0.960680    2.577326   -1.424938
     34          1           0        0.975984    1.654387   -1.440947
     35          1           0       -1.029326    1.818561    2.352671
     36          1           0       -2.920315    2.977555    1.299870
     37          1           0       -0.940646    2.772400   -2.493122
     38         16           0        1.469206    0.892205    1.381499
     39          6           0       -3.236799    3.660749   -1.330771
     40          1           0       -4.110872    3.672830   -0.676026
     41          1           0       -2.984326    4.698654   -1.572527
     42          1           0       -3.514773    3.166720   -2.265596
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2633721           0.1130685           0.1013777
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3362.5068535095 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3362.4698014229 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3362.4643839048 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.17D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.94D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999992    0.003643   -0.000844   -0.001283 Ang=   0.45 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37807500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.88D-15 for   1773.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.79D-15 for   2386   1773.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   1773.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.16D-14 for   2859   2536.
 Error on total polarization charges =  0.06432
 SCF Done:  E(RwB97XD) =  -8316.25186021     A.U. after   14 cycles
            NFock= 14  Conv=0.98D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000019054    0.000062690    0.000050161
      2        6           0.000066682   -0.000010195    0.000044403
      3        6          -0.000026585   -0.000123442   -0.000132868
      4        6           0.000012887    0.000014006    0.000088513
      5        6           0.000164056    0.000247062   -0.000012718
      6        6          -0.000186593   -0.000048669   -0.000009662
      7        1          -0.000003359   -0.000002407    0.000012610
      8        1          -0.000004277    0.000008311   -0.000001956
      9        1          -0.000010637   -0.000008895   -0.000000794
     10        1          -0.000081249   -0.000015665   -0.000070958
     11       53           0.000088966   -0.000050811    0.000239516
     12        6           0.000042054   -0.000038092   -0.000042584
     13        8          -0.000016831   -0.000023415    0.000075919
     14        8          -0.000203674   -0.000053975   -0.000054807
     15        6          -0.000053060   -0.000254687   -0.000035764
     16        6           0.000203316    0.000191516   -0.000090033
     17        6          -0.000045367    0.000035237   -0.000029191
     18        6           0.000005628   -0.000014211   -0.000025772
     19        6           0.000008563    0.000022128    0.000028839
     20        6          -0.000011454   -0.000005756   -0.000001778
     21        1           0.000001535    0.000030655    0.000002354
     22        6          -0.000004014   -0.000021206    0.000032593
     23        1          -0.000047700    0.000016788   -0.000026750
     24        6           0.000026674    0.000047812   -0.000016087
     25        1           0.000011139    0.000005793    0.000002483
     26        1           0.000009785   -0.000001548    0.000005458
     27        1           0.000002345    0.000009857   -0.000002335
     28        6          -0.000070303    0.000016923   -0.000051762
     29        6           0.000232929    0.000251385   -0.000054169
     30        6          -0.000010780   -0.000076380   -0.000088183
     31        6           0.000005100    0.000182272   -0.000082103
     32        6           0.000125300   -0.000085570    0.000098664
     33        6          -0.000057855   -0.000022991    0.000036587
     34        1          -0.000052512    0.000003696   -0.000011427
     35        1          -0.000074383   -0.000091155    0.000062464
     36        1          -0.000006309   -0.000005776   -0.000016073
     37        1          -0.000017109    0.000003804   -0.000007247
     38       16          -0.000086339   -0.000261283    0.000086118
     39        6           0.000078669    0.000120054    0.000007732
     40        1          -0.000013532   -0.000026983   -0.000020752
     41        1           0.000006590   -0.000012303    0.000025111
     42        1          -0.000027349   -0.000014574   -0.000013753
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000261283 RMS     0.000081615

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001170374 RMS     0.000157089
 Search for a local minimum.
 Step number  74 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   51   53   54
                                                     56   57   58   60   61
                                                     63   65   67   66   68
                                                     64   69   70   71   72
                                                     73   74
 DE= -1.61D-05 DEPred=-6.00D-06 R= 2.69D+00
 TightC=F SS=  1.41D+00  RLast= 3.68D-02 DXNew= 1.4142D-01 1.1048D-01
 Trust test= 2.69D+00 RLast= 3.68D-02 DXMaxT set to 1.10D-01
 ITU=  1  1 -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1  1
 ITU=  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1
 ITU=  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0
 ITU=  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00008   0.00248   0.00448   0.00740   0.01335
     Eigenvalues ---    0.01430   0.01479   0.01667   0.01726   0.01751
     Eigenvalues ---    0.01771   0.01848   0.01866   0.01913   0.02069
     Eigenvalues ---    0.02112   0.02172   0.02332   0.02374   0.02385
     Eigenvalues ---    0.02474   0.02546   0.02553   0.02653   0.02676
     Eigenvalues ---    0.02694   0.02731   0.02841   0.02899   0.02915
     Eigenvalues ---    0.02952   0.03003   0.03560   0.04577   0.05672
     Eigenvalues ---    0.05826   0.07148   0.09367   0.10554   0.10692
     Eigenvalues ---    0.10818   0.11106   0.11176   0.11330   0.11457
     Eigenvalues ---    0.11570   0.11939   0.12103   0.12185   0.12229
     Eigenvalues ---    0.12277   0.12330   0.12478   0.12567   0.13800
     Eigenvalues ---    0.14021   0.15475   0.16848   0.17349   0.17842
     Eigenvalues ---    0.18468   0.18663   0.18846   0.19187   0.19302
     Eigenvalues ---    0.19388   0.19497   0.19613   0.19755   0.20083
     Eigenvalues ---    0.20503   0.21502   0.22458   0.23406   0.24974
     Eigenvalues ---    0.26034   0.27776   0.28246   0.30578   0.31715
     Eigenvalues ---    0.32065   0.32710   0.33487   0.34081   0.34709
     Eigenvalues ---    0.35479   0.35844   0.36026   0.36103   0.36117
     Eigenvalues ---    0.36163   0.36206   0.36258   0.36298   0.36373
     Eigenvalues ---    0.36438   0.36520   0.36904   0.37521   0.39727
     Eigenvalues ---    0.40625   0.42175   0.42331   0.42606   0.42687
     Eigenvalues ---    0.43728   0.47287   0.47522   0.47761   0.47782
     Eigenvalues ---    0.48012   0.48487   0.51371   0.51712   0.51893
     Eigenvalues ---    0.55068   0.58859   0.71022   0.82409   2.12166
 Eigenvalue     1 is   7.79D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42253  -0.42057  -0.40697  -0.40142  -0.39947
                          D93       D76       D77       D31       D89
   1                   -0.38587   0.03863   0.03219   0.03176  -0.02763
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    74   73   72   71   70   69
 RFO step:  Lambda=-3.39015602D-05.
 DidBck=T Rises=F RFO-DIIS coefs:   -1.35523    0.32703    0.27814   -0.09170    0.96752
                  RFO-DIIS coefs:    0.87423
 Iteration  1 RMS(Cart)=  0.05150819 RMS(Int)=  0.00045808
 Iteration  2 RMS(Cart)=  0.00092177 RMS(Int)=  0.00000432
 Iteration  3 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000432
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62806  -0.00007  -0.00014  -0.00011  -0.00025   2.62781
    R2        2.62687  -0.00002   0.00011   0.00001   0.00013   2.62700
    R3        2.04940   0.00001  -0.00002   0.00001  -0.00001   2.04940
    R4        2.62481   0.00002   0.00013   0.00010   0.00023   2.62504
    R5        2.04976  -0.00001  -0.00000  -0.00001  -0.00001   2.04975
    R6        2.63723  -0.00003  -0.00020   0.00000  -0.00020   2.63703
    R7        2.04860   0.00001  -0.00001   0.00004   0.00003   2.04863
    R8        2.63179   0.00016   0.00009   0.00026   0.00035   2.63214
    R9        2.89710   0.00007   0.00033   0.00020   0.00053   2.89763
   R10        2.62489  -0.00011  -0.00007  -0.00011  -0.00018   2.62471
   R11        4.06124   0.00004  -0.00053   0.00003  -0.00051   4.06073
   R12        2.04649  -0.00007   0.00012  -0.00022  -0.00010   2.04639
   R13        4.03117   0.00013   0.00366   0.00053   0.00418   4.03535
   R14        2.37417  -0.00007  -0.00010   0.00005  -0.00006   2.37411
   R15        2.34791   0.00015   0.00000   0.00024   0.00024   2.34816
   R16        2.53397   0.00010   0.00053  -0.00025   0.00028   2.53424
   R17        2.83419  -0.00001  -0.00031  -0.00016  -0.00047   2.83371
   R18        3.41286   0.00000   0.00113   0.00030   0.00143   3.41429
   R19        2.64430   0.00003   0.00005   0.00007   0.00011   2.64442
   R20        2.64171  -0.00005   0.00001  -0.00013  -0.00012   2.64159
   R21        2.62528   0.00000  -0.00001  -0.00003  -0.00004   2.62524
   R22        2.04997   0.00002  -0.00002   0.00007   0.00005   2.05002
   R23        2.62935   0.00004   0.00005   0.00007   0.00012   2.62946
   R24        2.04932   0.00001  -0.00000   0.00005   0.00004   2.04937
   R25        2.63194  -0.00002  -0.00001   0.00003   0.00003   2.63197
   R26        2.05019   0.00001   0.00003   0.00001   0.00004   2.05023
   R27        2.62769   0.00004   0.00001   0.00002   0.00003   2.62772
   R28        2.05019   0.00000   0.00001   0.00000   0.00002   2.05021
   R29        2.04979   0.00001   0.00000  -0.00000   0.00000   2.04980
   R30        2.63405   0.00007   0.00080  -0.00015   0.00065   2.63470
   R31        2.62369  -0.00004  -0.00084   0.00021  -0.00063   2.62306
   R32        2.04955  -0.00003   0.00012  -0.00008   0.00004   2.04959
   R33        2.63320   0.00006  -0.00079   0.00022  -0.00056   2.63263
   R34        3.36498   0.00003   0.00107   0.00005   0.00112   3.36610
   R35        2.62649   0.00002   0.00082  -0.00027   0.00054   2.62703
   R36        2.04983   0.00010   0.00010   0.00015   0.00025   2.05008
   R37        2.63550  -0.00016  -0.00093  -0.00001  -0.00094   2.63456
   R38        2.05179  -0.00000  -0.00003   0.00005   0.00002   2.05180
   R39        2.63973  -0.00012   0.00089  -0.00038   0.00051   2.64024
   R40        2.84339  -0.00001  -0.00016   0.00013  -0.00003   2.84336
   R41        2.05231   0.00001  -0.00001   0.00002   0.00001   2.05232
   R42        2.06391   0.00001  -0.00021   0.00032   0.00010   2.06401
   R43        2.06961  -0.00000   0.00033  -0.00050  -0.00017   2.06944
   R44        2.06597   0.00002  -0.00003   0.00017   0.00014   2.06611
    A1        2.09147  -0.00003  -0.00013  -0.00012  -0.00025   2.09122
    A2        2.10421   0.00001   0.00012  -0.00001   0.00011   2.10432
    A3        2.08749   0.00002   0.00002   0.00013   0.00014   2.08763
    A4        2.09383  -0.00002  -0.00011  -0.00002  -0.00012   2.09371
    A5        2.09576   0.00002   0.00012   0.00008   0.00019   2.09595
    A6        2.09355   0.00000  -0.00001  -0.00006  -0.00008   2.09348
    A7        2.11951   0.00003   0.00023   0.00007   0.00030   2.11981
    A8        2.10809  -0.00002   0.00015  -0.00017  -0.00002   2.10807
    A9        2.05555  -0.00002  -0.00038   0.00011  -0.00027   2.05528
   A10        2.04589   0.00001  -0.00007   0.00005  -0.00003   2.04586
   A11        2.08820  -0.00013   0.00018  -0.00008   0.00010   2.08830
   A12        2.14829   0.00012  -0.00000  -0.00003  -0.00004   2.14825
   A13        2.13580  -0.00013  -0.00015  -0.00030  -0.00045   2.13535
   A14        2.11157   0.00018   0.00045   0.00015   0.00061   2.11218
   A15        2.03577  -0.00005  -0.00029   0.00016  -0.00013   2.03564
   A16        2.07900   0.00014   0.00023   0.00033   0.00057   2.07957
   A17        2.09708  -0.00001   0.00009   0.00042   0.00051   2.09759
   A18        2.10706  -0.00013  -0.00033  -0.00074  -0.00107   2.10599
   A19        2.04142   0.00117  -0.00218   0.00197  -0.00021   2.04121
   A20        2.00545  -0.00009  -0.00006  -0.00057  -0.00063   2.00482
   A21        2.04357   0.00012   0.00053   0.00057   0.00110   2.04467
   A22        2.23383  -0.00003  -0.00046  -0.00001  -0.00047   2.23336
   A23        2.20393   0.00096  -0.00547  -0.00017  -0.00565   2.19828
   A24        2.01567  -0.00006   0.00023   0.00092   0.00116   2.01683
   A25        2.31302   0.00026  -0.00229  -0.00175  -0.00403   2.30899
   A26        1.95445  -0.00020   0.00205   0.00084   0.00291   1.95736
   A27        2.11520  -0.00003   0.00039  -0.00066  -0.00027   2.11493
   A28        2.09896   0.00005  -0.00021   0.00060   0.00039   2.09936
   A29        2.06877  -0.00002  -0.00019   0.00005  -0.00015   2.06862
   A30        2.10658   0.00002   0.00009  -0.00003   0.00006   2.10664
   A31        2.08734   0.00001   0.00012   0.00013   0.00025   2.08759
   A32        2.08922  -0.00003  -0.00021  -0.00010  -0.00031   2.08891
   A33        2.10769   0.00000   0.00015  -0.00001   0.00014   2.10782
   A34        2.08054  -0.00004  -0.00027  -0.00009  -0.00035   2.08019
   A35        2.09493   0.00004   0.00011   0.00010   0.00022   2.09515
   A36        2.09939   0.00000   0.00005   0.00003   0.00008   2.09947
   A37        2.08796   0.00001   0.00002  -0.00001   0.00001   2.08797
   A38        2.09583  -0.00001  -0.00007  -0.00001  -0.00008   2.09575
   A39        2.09806   0.00001  -0.00003   0.00001  -0.00002   2.09804
   A40        2.08831   0.00000   0.00005   0.00003   0.00009   2.08840
   A41        2.09679  -0.00001  -0.00002  -0.00005  -0.00007   2.09672
   A42        2.08574  -0.00002  -0.00007  -0.00004  -0.00010   2.08564
   A43        2.09805   0.00000   0.00002  -0.00003  -0.00001   2.09804
   A44        2.09937   0.00002   0.00005   0.00006   0.00011   2.09949
   A45        2.09337   0.00001   0.00018   0.00004   0.00022   2.09359
   A46        2.09790   0.00003  -0.00038   0.00035  -0.00001   2.09789
   A47        2.09170  -0.00004   0.00012  -0.00035  -0.00022   2.09148
   A48        2.08243  -0.00006   0.00004  -0.00002   0.00001   2.08244
   A49        2.14858   0.00010  -0.00303  -0.00031  -0.00334   2.14524
   A50        2.05112  -0.00005   0.00301   0.00041   0.00342   2.05454
   A51        2.09690  -0.00003  -0.00002  -0.00007  -0.00010   2.09679
   A52        2.09756   0.00008   0.00034   0.00019   0.00053   2.09810
   A53        2.08848  -0.00004  -0.00032  -0.00013  -0.00045   2.08803
   A54        2.11627   0.00003  -0.00020   0.00007  -0.00013   2.11614
   A55        2.07905  -0.00001   0.00001   0.00007   0.00009   2.07914
   A56        2.08760  -0.00002   0.00013  -0.00014  -0.00000   2.08759
   A57        2.05726   0.00005   0.00044   0.00009   0.00054   2.05779
   A58        2.11875  -0.00001   0.00003  -0.00072  -0.00068   2.11807
   A59        2.10716  -0.00004  -0.00052   0.00066   0.00015   2.10731
   A60        2.11984   0.00000  -0.00044  -0.00008  -0.00052   2.11932
   A61        2.07801   0.00002   0.00051  -0.00000   0.00051   2.07852
   A62        2.08533  -0.00002  -0.00007   0.00008   0.00001   2.08534
   A63        1.84149   0.00028  -0.00553  -0.00081  -0.00635   1.83515
   A64        1.94196  -0.00002   0.00035  -0.00041  -0.00005   1.94191
   A65        1.93443  -0.00002  -0.00163   0.00111  -0.00052   1.93391
   A66        1.93894   0.00002   0.00122  -0.00089   0.00035   1.93928
   A67        1.88215   0.00001  -0.00017   0.00048   0.00032   1.88246
   A68        1.89033  -0.00002   0.00150  -0.00157  -0.00006   1.89026
   A69        1.87351   0.00002  -0.00134   0.00133  -0.00002   1.87349
    D1        0.01940   0.00001  -0.00016  -0.00038  -0.00054   0.01886
    D2       -3.13239  -0.00005  -0.00037  -0.00088  -0.00125  -3.13364
    D3       -3.12693   0.00006   0.00034   0.00050   0.00084  -3.12609
    D4        0.00447   0.00001   0.00012   0.00000   0.00012   0.00459
    D5       -0.00422   0.00009   0.00108   0.00136   0.00243  -0.00178
    D6        3.12784   0.00008   0.00059   0.00311   0.00370   3.13154
    D7       -3.14112   0.00003   0.00058   0.00049   0.00107  -3.14005
    D8       -0.00907   0.00003   0.00010   0.00224   0.00234  -0.00673
    D9       -0.00161  -0.00007  -0.00095  -0.00098  -0.00193  -0.00354
   D10        3.13105  -0.00007  -0.00018  -0.00043  -0.00061   3.13044
   D11       -3.13302  -0.00002  -0.00073  -0.00049  -0.00122  -3.13424
   D12       -0.00036  -0.00002   0.00004   0.00007   0.00010  -0.00026
   D13       -0.03030   0.00004   0.00107   0.00129   0.00236  -0.02794
   D14        3.06938  -0.00009   0.00354  -0.00027   0.00328   3.07265
   D15        3.11996   0.00004   0.00033   0.00075   0.00107   3.12104
   D16       -0.06354  -0.00010   0.00279  -0.00081   0.00199  -0.06155
   D17        0.04631   0.00005  -0.00013  -0.00028  -0.00041   0.04590
   D18       -3.08610  -0.00017  -0.00258  -0.00226  -0.00484  -3.09094
   D19       -3.05180   0.00020  -0.00270   0.00133  -0.00137  -3.05317
   D20        0.09897  -0.00002  -0.00516  -0.00064  -0.00580   0.09317
   D21       -2.76196   0.00009  -0.00772   0.00166  -0.00607  -2.76803
   D22        0.35405  -0.00008  -0.00738   0.00139  -0.00599   0.34806
   D23        0.33514  -0.00006  -0.00510   0.00001  -0.00509   0.33005
   D24       -2.83203  -0.00023  -0.00475  -0.00026  -0.00502  -2.83705
   D25       -0.02969  -0.00012  -0.00095  -0.00103  -0.00198  -0.03166
   D26        3.12150  -0.00011  -0.00045  -0.00280  -0.00326   3.11824
   D27        3.10310   0.00009   0.00141   0.00086   0.00227   3.10538
   D28       -0.02890   0.00010   0.00191  -0.00091   0.00099  -0.02791
   D29        2.55940   0.00059   0.01488  -0.00024   0.01464   2.57404
   D30       -0.57352   0.00038   0.01256  -0.00210   0.01045  -0.56306
   D31       -0.44131   0.00006  -0.02132   0.00025  -0.02107  -0.46238
   D32       -3.08810  -0.00028   0.00186   0.00600   0.00788  -3.08022
   D33        0.06486  -0.00021  -0.00252   0.00453   0.00199   0.06685
   D34        2.26528   0.00003  -0.00123  -0.00296  -0.00418   2.26110
   D35       -0.85159   0.00003  -0.00076  -0.00249  -0.00324  -0.85483
   D36       -0.88534  -0.00003   0.00230  -0.00181   0.00047  -0.88487
   D37        2.28097  -0.00002   0.00277  -0.00134   0.00142   2.28239
   D38       -0.87937  -0.00081  -0.00445  -0.00778  -0.01222  -0.89160
   D39        2.27328  -0.00074  -0.00873  -0.00922  -0.01795   2.25533
   D40       -3.09787  -0.00000   0.00071   0.00014   0.00085  -3.09702
   D41        0.03346  -0.00000   0.00053   0.00010   0.00064   0.03409
   D42        0.01942  -0.00000   0.00024  -0.00031  -0.00007   0.01935
   D43       -3.13244  -0.00000   0.00007  -0.00035  -0.00028  -3.13272
   D44        3.10285   0.00001  -0.00048   0.00011  -0.00037   3.10248
   D45       -0.04675   0.00002  -0.00039   0.00035  -0.00003  -0.04679
   D46       -0.01468   0.00001  -0.00003   0.00057   0.00055  -0.01413
   D47        3.11891   0.00002   0.00007   0.00082   0.00089   3.11979
   D48       -0.01274   0.00000  -0.00025   0.00001  -0.00024  -0.01298
   D49        3.12812   0.00000  -0.00018   0.00011  -0.00007   3.12804
   D50        3.13913   0.00000  -0.00008   0.00005  -0.00003   3.13909
   D51       -0.00320   0.00000  -0.00001   0.00015   0.00013  -0.00307
   D52        0.00322  -0.00001  -0.00018  -0.00054  -0.00072   0.00250
   D53        3.13700  -0.00000  -0.00000  -0.00034  -0.00034   3.13666
   D54       -3.13030  -0.00002  -0.00027  -0.00079  -0.00106  -3.13136
   D55        0.00348  -0.00001  -0.00010  -0.00059  -0.00068   0.00280
   D56        0.00091  -0.00000   0.00004   0.00004   0.00007   0.00099
   D57       -3.13391  -0.00000   0.00007   0.00009   0.00015  -3.13375
   D58       -3.13994  -0.00001  -0.00003  -0.00006  -0.00009  -3.14004
   D59        0.00842  -0.00000  -0.00000  -0.00001  -0.00001   0.00841
   D60        0.00382   0.00001   0.00017   0.00023   0.00040   0.00422
   D61        3.13863   0.00001   0.00015   0.00017   0.00032   3.13895
   D62       -3.12993  -0.00000  -0.00000   0.00003   0.00002  -3.12991
   D63        0.00488  -0.00000  -0.00003  -0.00002  -0.00006   0.00483
   D64       -0.02346   0.00009   0.00034   0.00232   0.00266  -0.02080
   D65       -3.11440   0.00021  -0.00022   0.00054   0.00032  -3.11408
   D66        3.14047   0.00001   0.00299   0.00044   0.00344  -3.13927
   D67        0.04954   0.00013   0.00243  -0.00133   0.00110   0.05064
   D68        0.02164  -0.00001   0.00045  -0.00083  -0.00038   0.02126
   D69       -3.11986  -0.00006   0.00082  -0.00166  -0.00085  -3.12071
   D70        3.14097   0.00008  -0.00220   0.00105  -0.00115   3.13982
   D71       -0.00053   0.00002  -0.00184   0.00021  -0.00162  -0.00215
   D72        0.00637  -0.00010  -0.00109  -0.00262  -0.00370   0.00267
   D73        3.12417  -0.00003  -0.00172  -0.00301  -0.00473   3.11944
   D74        3.10011  -0.00021  -0.00071  -0.00096  -0.00167   3.09844
   D75       -0.06527  -0.00014  -0.00134  -0.00135  -0.00270  -0.06797
   D76       -0.53190  -0.00016  -0.03560  -0.00005  -0.03565  -0.56755
   D77        2.65950  -0.00004  -0.03609  -0.00178  -0.03787   2.62163
   D78        0.01323   0.00002   0.00104   0.00143   0.00247   0.01570
   D79        3.12980   0.00005  -0.00067   0.00137   0.00071   3.13050
   D80       -3.10470  -0.00004   0.00167   0.00182   0.00348  -3.10122
   D81        0.01187  -0.00002  -0.00004   0.00176   0.00171   0.01359
   D82       -0.01517   0.00005  -0.00025   0.00007  -0.00018  -0.01535
   D83        3.13377   0.00006   0.00302  -0.00418  -0.00117   3.13260
   D84       -3.13163   0.00003   0.00147   0.00013   0.00160  -3.13003
   D85        0.01732   0.00004   0.00474  -0.00412   0.00061   0.01792
   D86       -0.00228  -0.00006  -0.00050  -0.00037  -0.00087  -0.00315
   D87        3.13923  -0.00001  -0.00087   0.00046  -0.00040   3.13882
   D88        3.13202  -0.00007  -0.00373   0.00384   0.00011   3.13213
   D89       -0.00966  -0.00002  -0.00410   0.00468   0.00058  -0.00908
   D90       -0.25313  -0.00002   0.01763   0.00036   0.01798  -0.23515
   D91        1.84108  -0.00003   0.01657   0.00143   0.01800   1.85908
   D92       -2.36074   0.00000   0.01461   0.00325   0.01786  -2.34289
   D93        2.89602  -0.00001   0.02097  -0.00401   0.01696   2.91298
   D94       -1.29295  -0.00002   0.01991  -0.00294   0.01697  -1.27598
   D95        0.78841   0.00001   0.01795  -0.00112   0.01683   0.80524
         Item               Value     Threshold  Converged?
 Maximum Force            0.001170     0.000450     NO 
 RMS     Force            0.000157     0.000300     YES
 Maximum Displacement     0.174281     0.001800     NO 
 RMS     Displacement     0.051872     0.001200     NO 
 Predicted change in Energy=-1.246572D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.402767   -2.930108    2.206114
      2          6           0       -2.755974   -2.628724    2.314273
      3          6           0       -3.405211   -1.970810    1.277319
      4          6           0       -2.728244   -1.595001    0.116379
      5          6           0       -1.365523   -1.876416    0.054131
      6          6           0       -0.698976   -2.551326    1.068701
      7          1           0       -0.889416   -3.456156    3.003531
      8          1           0       -3.307665   -2.915667    3.202996
      9          1           0       -4.462056   -1.738452    1.343180
     10          1           0        0.357098   -2.774773    0.982324
     11         53           0       -0.185426   -1.268965   -1.635812
     12          6           0       -3.503925   -0.952430   -1.039741
     13          8           0       -2.942868   -1.031845   -2.161019
     14          8           0       -4.607100   -0.447601   -0.771069
     15          6           0        1.853221   -0.757201   -1.258970
     16          6           0        2.348459   -0.297694   -0.100504
     17          6           0        3.803120    0.065996   -0.117780
     18          6           0        4.245865    1.304670    0.359598
     19          6           0        4.745635   -0.822284   -0.643764
     20          6           0        5.589067    1.652479    0.290539
     21          1           0        3.530642    2.004186    0.779089
     22          6           0        6.091919   -0.476411   -0.707270
     23          1           0        4.417217   -1.793252   -0.997961
     24          6           0        6.518557    0.762899   -0.242877
     25          1           0        5.911392    2.622468    0.654282
     26          1           0        6.808690   -1.181559   -1.114785
     27          1           0        7.568074    1.032952   -0.289481
     28          6           0        0.050991    1.866651    0.167622
     29          6           0        0.134506    0.935568    1.202016
     30          6           0       -0.945482    0.779477    2.068084
     31          6           0       -2.093718    1.544177    1.896781
     32          6           0       -2.201306    2.463791    0.854484
     33          6           0       -1.109518    2.608303   -0.005259
     34          1           0        0.882423    1.998407   -0.516270
     35          1           0       -0.904199    0.044846    2.865281
     36          1           0       -2.929590    1.401729    2.574955
     37          1           0       -1.166592    3.315589   -0.827436
     38         16           0        1.598168   -0.028239    1.520872
     39          6           0       -3.447317    3.284497    0.659951
     40          1           0       -4.274939    2.895775    1.257360
     41          1           0       -3.278202    4.324824    0.957208
     42          1           0       -3.754673    3.291185   -0.389277
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390575   0.000000
     3  C    2.406803   1.389113   0.000000
     4  C    2.811831   2.429010   1.395456   0.000000
     5  C    2.396390   2.758181   2.380216   1.392867   0.000000
     6  C    1.390146   2.405968   2.775650   2.437090   1.388935
     7  H    1.084494   2.154937   3.393418   3.896258   3.379529
     8  H    2.150028   1.084679   2.147209   3.406918   3.842826
     9  H    3.394695   2.155533   1.084089   2.128784   3.356963
    10  H    2.149167   3.389194   3.858543   3.414829   2.153140
    11  I    4.359095   4.905082   4.398401   3.105221   2.148844
    12  C    4.343001   3.823454   2.532905   1.533360   2.573533
    13  O    5.004715   4.755333   3.594104   2.355791   2.847491
    14  O    5.029335   4.207529   2.821452   2.373645   3.637346
    15  C    5.227791   6.124977   5.962946   4.856266   3.652012
    16  C    5.130476   6.109016   6.148368   5.244327   4.038557
    17  C    6.440371   7.496540   7.619378   6.743327   5.524255
    18  C    7.297261   8.265476   8.373169   7.556815   6.457577
    19  C    7.097012   8.263616   8.452572   7.552072   6.240554
    20  C    8.576437   9.594993   9.746743   8.930516   7.802263
    21  H    7.121951   7.958780   8.009674   7.250310   6.289441
    22  C    8.407066   9.594132   9.816685   8.928882   7.625824
    23  H    6.740234   7.945035   8.148547   7.234548   5.878257
    24  C    9.076521  10.200934  10.405063   9.549455   8.319430
    25  H    9.313228  10.269071  10.406031   9.629107   8.576342
    26  H    9.028500  10.263309  10.519927   9.624958   8.286553
    27  H   10.119774  11.259368  11.484356  10.634145   9.401683
    28  C    5.410893   5.718003   5.282316   4.439573   4.003741
    29  C    4.279588   4.721882   4.580644   3.972119   3.387475
    30  C    3.740212   3.867082   3.773547   3.553244   3.359496
    31  C    4.537877   4.245702   3.802483   3.664273   3.952985
    32  C    5.617715   5.326570   4.614527   4.158877   4.491826
    33  C    5.970776   5.959656   5.280482   4.505867   4.492413
    34  H    6.076490   6.531481   6.111910   5.133200   4.515847
    35  H    3.087625   3.298584   3.583233   3.684115   3.436079
    36  H    4.607824   4.042604   3.644734   3.881433   4.421210
    37  H    6.947441   6.908786   6.114524   5.238648   5.270071
    38  S    4.230368   5.133280   5.372774   4.810945   3.788213
    39  C    6.722509   6.179072   5.291613   4.962060   5.597849
    40  H    6.564329   5.826183   4.943730   4.884790   5.717191
    41  H    7.596780   7.103956   6.305046   6.004480   6.552044
    42  H    7.139469   6.584217   5.530665   5.018373   5.710408
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144423   0.000000
     8  H    3.390165   2.485929   0.000000
     9  H    3.859647   4.297793   2.485432   0.000000
    10  H    1.082904   2.470498   4.287392   4.942512   0.000000
    11  I    3.036869   5.177153   5.989497   5.233008   3.068619
    12  C    3.856130   5.427002   4.679064   2.685918   4.724106
    13  O    4.216037   6.063540   5.696887   3.884152   4.879362
    14  O    4.804565   6.092633   4.855211   2.481407   5.756160
    15  C    3.892383   5.742415   7.155618   6.900491   3.366360
    16  C    3.966453   5.485868   7.053980   7.109369   3.357670
    17  C    5.341065   6.645903   8.395304   8.585078   4.599485
    18  C    6.310545   7.485116   9.107798   9.276633   5.670286
    19  C    5.963716   7.210676   9.167086   9.464085   5.071058
    20  C    7.603748   8.684999  10.416439  10.659810   6.888586
    21  H    6.223040   7.368880   8.765998   8.843572   5.740307
    22  C    7.319535   8.449140  10.468636  10.825132   6.405104
    23  H    5.569668   6.851098   8.864630   9.182889   4.622713
    24  C    8.049665   9.122371  11.043574  11.373047   7.209703
    25  H    8.404573   9.419110  11.052507  11.273892   7.751645
    26  H    7.937816   9.021926  11.135125  11.549088   6.968445
    27  H    9.112399  10.125471  12.085971  12.452722   8.253146
    28  C    4.570877   6.104016   6.585183   5.894599   4.722314
    29  C    3.587603   4.856038   5.539357   5.319652   3.723499
    30  C    3.486227   4.338063   4.530125   4.385402   3.938055
    31  C    4.405016   5.261042   4.803132   4.085481   5.049362
    32  C    5.239684   6.433135   5.973116   4.796734   5.831323
    33  C    5.286181   6.773398   6.755664   5.652617   5.666021
    34  H    5.070801   6.729091   7.452376   6.781233   5.030407
    35  H    3.163847   3.503762   3.828230   4.260903   3.617547
    36  H    4.782372   5.286305   4.379188   3.704923   5.548149
    37  H    6.183420   7.785220   7.723802   6.412096   6.533710
    38  S    3.441990   4.487423   5.935822   6.299422   3.061656
    39  C    6.463536   7.581004   6.702882   5.169770   7.161861
    40  H    6.518743   7.406611   6.204351   4.638797   7.327109
    41  H    7.344813   8.392698   7.580841   6.189815   7.976234
    42  H    6.752623   8.077589   7.185350   5.366475   7.455454
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.386433   0.000000
    13  O    2.817011   1.256327   0.000000
    14  O    4.579696   1.242590   2.245656   0.000000
    15  C    2.135415   5.365184   4.887903   6.486112   0.000000
    16  C    3.117870   5.963325   5.725630   6.989416   1.341064
    17  C    4.471582   7.435060   7.133613   8.451175   2.404594
    18  C    5.499237   8.192185   7.968105   9.095265   3.549059
    19  C    5.049659   8.260084   7.839583   9.361103   2.957833
    20  C    6.752069   9.551843   9.274138  10.464185   4.707874
    21  H    5.509485   7.844415   7.730980   8.639276   3.820037
    22  C    6.394951   9.613395   9.167839  10.699248   4.283664
    23  H    4.676116   7.965754   7.490214   9.126914   2.777697
    24  C    7.142278  10.199387   9.819315  11.203773   5.010839
    25  H    7.586763  10.212630   9.983879  11.049689   5.617068
    26  H    7.014041  10.315434   9.808665  11.444523   4.975695
    27  H    8.199280  11.273588  10.874095  12.274315   6.066638
    28  C    3.624963   4.694930   4.773577   5.285330   3.488237
    29  C    3.607713   4.672065   4.964972   5.318745   3.446144
    30  C    4.300308   4.382203   5.015551   4.793115   4.611226
    31  C    4.902506   4.104252   4.880849   4.171533   5.552787
    32  C    4.919229   4.117701   4.675750   4.111747   5.592912
    33  C    4.306491   4.413860   4.610765   4.707238   4.655775
    34  H    3.615162   5.312392   5.149803   6.015208   3.014536
    35  H    4.743688   4.796074   5.529840   5.213158   5.025544
    36  H    5.691537   4.351775   5.324650   4.174917   6.498865
    37  H    4.757551   4.870747   4.881985   5.099202   5.088528
    38  S    3.832136   5.782925   5.931657   6.628288   2.885128
    39  C    6.053468   4.565491   5.181037   4.161907   6.936375
    40  H    6.514570   4.547506   5.374563   3.924668   7.565084
    41  H    6.897789   5.646961   6.207229   5.246804   7.554464
    42  H    5.923541   4.300494   4.742013   3.853689   6.970959
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499536   0.000000
    18  C    2.525750   1.399366   0.000000
    19  C    2.513320   1.397868   2.404254   0.000000
    20  C    3.802319   2.423481   1.389219   2.776463   0.000000
    21  H    2.733111   2.152951   1.084823   3.389639   2.144643
    22  C    3.796524   2.424934   2.778196   1.391453   2.404299
    23  H    2.705898   2.146774   3.386658   1.084479   3.860897
    24  C    4.305212   2.806229   2.412803   2.411797   1.392780
    25  H    4.668141   3.402417   2.144157   3.861376   1.084934
    26  H    4.658717   3.403508   3.863057   2.146424   3.390308
    27  H    5.389871   3.890934   3.395910   3.396112   2.153301
    28  C    3.167751   4.171605   4.236703   5.470686   5.543579
    29  C    2.849401   3.994590   4.212978   5.268725   5.576467
    30  C    4.088168   5.276009   5.490432   6.504504   6.828040
    31  C    5.207166   6.404387   6.527681   7.670154   7.849645
    32  C    5.407233   6.538184   6.569208   7.829625   7.852781
    33  C    4.517909   5.532631   5.523832   6.816117   6.772898
    34  H    2.755759   3.524695   3.544173   4.785077   4.787808
    35  H    4.415087   5.572966   5.864193   6.707156   7.167725
    36  H    6.156616   7.373221   7.510286   8.614840   8.823205
    37  H    5.093116   5.980092   5.894704   7.218737   7.046611
    38  S    1.806766   2.748795   3.183631   3.901629   4.501756
    39  C    6.855758   7.970725   7.949528   9.256878   9.190005
    40  H    7.477395   8.669123   8.714453   9.940271   9.988951
    41  H    7.358379   8.332967   8.129579   9.666323   9.285167
    42  H    7.086019   8.221666   8.277419   9.446726   9.510677
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863000   0.000000
    23  H    4.285378   2.150162   0.000000
    24  C    3.393059   1.390529   3.394067   0.000000
    25  H    2.462889   3.389611   4.945811   2.152101   0.000000
    26  H    4.947862   1.084925   2.471226   2.150656   4.290147
    27  H    4.287890   2.152152   4.291535   1.084705   2.482306
    28  C    3.535644   6.538210   5.815274   6.573902   5.928946
    29  C    3.585324   6.413255   5.534255   6.547797   6.043017
    30  C    4.816337   7.668432   6.691645   7.813622   7.239625
    31  C    5.752762   8.824314   7.868307   8.908413   8.172411
    32  C    5.750839   8.936523   8.084480   8.951718   8.116719
    33  C    4.744602   7.865684   7.134701   7.851721   7.051835
    34  H    2.948059   5.770620   5.206100   5.776438   5.200979
    35  H    5.278164   7.872769   6.827937   8.079205   7.614784
    36  H    6.732212   9.782026   8.772070   9.880069   9.129193
    37  H    5.134657   8.190219   7.570222   8.119080   7.264556
    38  S    2.900939   5.035799   4.172150   5.286486   5.136256
    39  C    7.095442  10.344600   9.507004  10.319506   9.382098
    40  H    7.870880  11.077146  10.130500  11.104027  10.207827
    41  H    7.195654  10.659339  10.023623  10.493045   9.350851
    42  H    7.489810  10.547572   9.643744  10.580780   9.745204
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482307   0.000000
    28  C    7.523473   7.576974   0.000000
    29  C    7.375265   7.582347   1.394224   0.000000
    30  C    8.608339   8.837590   2.405548   1.393130   0.000000
    31  C    9.785297   9.919240   2.773762   2.412071   1.390164
    32  C    9.916987   9.939655   2.429238   2.812874   2.426280
    33  C    8.848284   8.824008   1.388063   2.408973   2.769524
    34  H    6.752114   6.758807   1.084596   2.154417   3.392036
    35  H    8.765481   9.094409   3.392451   2.153774   1.084855
    36  H   10.729476  10.887697   3.859439   3.389830   2.140281
    37  H    9.160351   9.044016   2.138240   3.387629   3.855487
    38  S    5.952006   6.327976   2.795648   1.781264   2.724335
    39  C   11.326122  11.283161   3.806683   4.317495   3.810137
    40  H   12.045686  12.088001   4.578241   4.825834   4.027564
    41  H   11.677277  11.403173   4.213026   4.815969   4.386925
    42  H   11.494192  11.546175   4.101525   4.817349   4.498761
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394148   0.000000
    33  C    2.391395   1.397155   0.000000
    34  H    3.858310   3.406601   2.144979   0.000000
    35  H    2.144980   3.402512   3.854019   4.294567   0.000000
    36  H    1.085768   2.149045   3.380234   4.944000   2.455123
    37  H    3.379174   2.150592   1.086041   2.455658   4.939915
    38  S    4.030363   4.592417   4.075782   2.961340   2.841587
    39  C    2.527982   1.504641   2.522904   4.667352   4.671860
    40  H    2.644504   2.156124   3.420049   5.527152   4.698413
    41  H    3.165091   2.152603   2.928476   4.989404   5.253079
    42  H    3.322178   2.155103   2.758739   4.815606   5.408887
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283372   0.000000
    38  S    4.863794   4.933521   0.000000
    39  C    2.734977   2.723048   6.096912   0.000000
    40  H    2.403787   3.766223   6.566025   1.092228   0.000000
    41  H    3.359036   2.943196   6.560934   1.095099   1.767982
    42  H    3.610744   2.625022   6.581805   1.093339   1.771564
                   41         42
    41  H    0.000000
    42  H    1.763081   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.860282   -1.298260    3.010247
      2          6           0       -3.177920   -0.880541    2.858455
      3          6           0       -3.701945   -0.686224    1.586734
      4          6           0       -2.932334   -0.897087    0.441949
      5          6           0       -1.605425   -1.277806    0.627536
      6          6           0       -1.064885   -1.498316    1.887827
      7          1           0       -1.445434   -1.466828    3.997979
      8          1           0       -3.800226   -0.715977    3.731486
      9          1           0       -4.730404   -0.370707    1.452686
     10          1           0       -0.035234   -1.814577    1.999538
     11         53           0       -0.285433   -1.544788   -1.046942
     12          6           0       -3.577638   -0.758453   -0.942087
     13          8           0       -2.973058   -1.353346   -1.868878
     14          8           0       -4.633494   -0.107145   -1.012781
     15          6           0        1.774519   -1.072967   -0.740387
     16          6           0        2.257228   -0.198127    0.154096
     17          6           0        3.741152    0.014206    0.115467
     18          6           0        4.287612    1.301329    0.061426
     19          6           0        4.609844   -1.080887    0.102019
     20          6           0        5.661735    1.485351   -0.027193
     21          1           0        3.630078    2.163984    0.079207
     22          6           0        5.986548   -0.896449    0.019503
     23          1           0        4.199006   -2.082612    0.164096
     24          6           0        6.517722    0.386857   -0.047964
     25          1           0        6.065944    2.490748   -0.080798
     26          1           0        6.644431   -1.759138    0.015041
     27          1           0        7.590854    0.532266   -0.109852
     28          6           0        0.189988    2.034585   -0.726904
     29          6           0        0.123499    1.635164    0.607226
     30          6           0       -1.008605    1.946789    1.356921
     31          6           0       -2.059993    2.646165    0.775532
     32          6           0       -2.018228    3.033647   -0.563036
     33          6           0       -0.875938    2.713450   -1.301066
     34          1           0        1.063614    1.797737   -1.324423
     35          1           0       -1.084567    1.625319    2.390263
     36          1           0       -2.938870    2.871261    1.372021
     37          1           0       -0.817298    3.000742   -2.346776
     38         16           0        1.459870    0.796724    1.434288
     39          6           0       -3.159674    3.780665   -1.197869
     40          1           0       -4.052279    3.748819   -0.569217
     41          1           0       -2.896921    4.832104   -1.354967
     42          1           0       -3.412111    3.358411   -2.174274
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2619145           0.1130174           0.1015428
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.8886009075 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.8516855993 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.8462898509 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.15D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.78D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999606   -0.027866    0.000524    0.003207 Ang=  -3.22 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38277552.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.32D-14 for    133.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.42D-15 for   2479    126.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.32D-14 for    133.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.53D-15 for   3063   2353.
 Error on total polarization charges =  0.06440
 SCF Done:  E(RwB97XD) =  -8316.25179827     A.U. after   16 cycles
            NFock= 16  Conv=0.41D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.39
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000148   -0.000036943   -0.000003802
      2        6           0.000017379    0.000042932    0.000005889
      3        6           0.000011126    0.000062665   -0.000018300
      4        6          -0.000026612   -0.000010482   -0.000043802
      5        6          -0.000128542   -0.000052762    0.000113366
      6        6           0.000127414    0.000113141   -0.000067843
      7        1           0.000009033    0.000010221   -0.000001761
      8        1          -0.000004783    0.000003338   -0.000001140
      9        1          -0.000002725    0.000000272    0.000009678
     10        1          -0.000013183   -0.000027849    0.000094355
     11       53           0.000045057    0.000163267    0.000076484
     12        6          -0.000073842   -0.000109400   -0.000054370
     13        8           0.000003503    0.000070375    0.000071010
     14        8           0.000319282    0.000140526    0.000059781
     15        6           0.000014866   -0.000090129    0.000126684
     16        6           0.000093800    0.000187773    0.000010451
     17        6           0.000008213   -0.000005613   -0.000048330
     18        6          -0.000027473   -0.000044198    0.000020317
     19        6          -0.000002463    0.000008211   -0.000024220
     20        6          -0.000006391    0.000013653    0.000005499
     21        1          -0.000004399    0.000011186   -0.000012414
     22        6          -0.000005668    0.000036796   -0.000024481
     23        1           0.000017603   -0.000007943    0.000011497
     24        6           0.000004282   -0.000039810    0.000015241
     25        1          -0.000007108   -0.000001322   -0.000010930
     26        1          -0.000005240   -0.000011987    0.000015708
     27        1          -0.000001239   -0.000000413   -0.000001288
     28        6          -0.000138061    0.000063672   -0.000064892
     29        6          -0.000022841   -0.000034965   -0.000108231
     30        6           0.000137298    0.000095661    0.000117406
     31        6          -0.000050792   -0.000087154   -0.000046537
     32        6          -0.000311083   -0.000169636    0.000073246
     33        6           0.000059178    0.000035534    0.000009242
     34        1           0.000006945   -0.000073722   -0.000057644
     35        1           0.000007768   -0.000051830   -0.000010029
     36        1           0.000010859   -0.000000934   -0.000029730
     37        1          -0.000001336   -0.000014574   -0.000022972
     38       16          -0.000131895   -0.000232898   -0.000075557
     39        6           0.000076884    0.000070480   -0.000025231
     40        1           0.000031811   -0.000003162   -0.000045588
     41        1          -0.000023754    0.000042204   -0.000000103
     42        1          -0.000013014   -0.000064182   -0.000036658
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000319282 RMS     0.000074594

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002454859 RMS     0.000301400
 Search for a local minimum.
 Step number  75 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   19   45   51
                                                     52   53   54   55   56
                                                     57   58   59   60   61
                                                     63   65   67   66   68
                                                     64   69   70   71   72
                                                     73   74   75
 DE=  6.19D-05 DEPred=-1.25D-05 R=-4.97D+00
 Trust test=-4.97D+00 RLast= 7.99D-02 DXMaxT set to 5.52D-02
 ITU= -1  1  1 -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1
 ITU=  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0
 ITU= -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1
 ITU=  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00004   0.00273   0.00341   0.00628   0.00799
     Eigenvalues ---    0.01237   0.01411   0.01558   0.01676   0.01714
     Eigenvalues ---    0.01756   0.01766   0.01847   0.01943   0.02039
     Eigenvalues ---    0.02089   0.02194   0.02275   0.02361   0.02392
     Eigenvalues ---    0.02419   0.02538   0.02556   0.02614   0.02654
     Eigenvalues ---    0.02701   0.02795   0.02865   0.02883   0.02935
     Eigenvalues ---    0.02976   0.03185   0.03583   0.04859   0.05157
     Eigenvalues ---    0.05664   0.07166   0.09847   0.10554   0.10688
     Eigenvalues ---    0.10736   0.11116   0.11200   0.11378   0.11525
     Eigenvalues ---    0.11581   0.11951   0.12108   0.12188   0.12233
     Eigenvalues ---    0.12336   0.12383   0.12485   0.12709   0.13751
     Eigenvalues ---    0.13817   0.15285   0.16834   0.17087   0.17611
     Eigenvalues ---    0.18314   0.18628   0.18775   0.19012   0.19260
     Eigenvalues ---    0.19379   0.19478   0.19507   0.20023   0.20287
     Eigenvalues ---    0.20538   0.21497   0.23136   0.24692   0.25017
     Eigenvalues ---    0.26519   0.28234   0.29216   0.30277   0.31966
     Eigenvalues ---    0.32301   0.32751   0.33535   0.34067   0.34715
     Eigenvalues ---    0.35635   0.35830   0.36049   0.36105   0.36134
     Eigenvalues ---    0.36166   0.36179   0.36260   0.36302   0.36402
     Eigenvalues ---    0.36445   0.36572   0.36859   0.37820   0.39804
     Eigenvalues ---    0.41704   0.42231   0.42355   0.42647   0.42846
     Eigenvalues ---    0.46958   0.47332   0.47638   0.47791   0.47826
     Eigenvalues ---    0.48143   0.48748   0.51712   0.51794   0.51906
     Eigenvalues ---    0.55901   0.58856   0.79166   0.82247   3.64652
 Eigenvalue     1 is   3.73D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42176  -0.41870  -0.40285  -0.39034  -0.38729
                          D93       D76       D77       D31       D30
   1                   -0.37144   0.09966   0.09834   0.07217  -0.04381
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    75   74   73   72   71   70   69
 RFO step:  Lambda=-5.28597402D-05.
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did     3 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.07346    0.26808    0.27250    0.00000    0.00000
                  En-DIIS coefs:    0.38596    0.00000
 Iteration  1 RMS(Cart)=  0.11765833 RMS(Int)=  0.00220734
 Iteration  2 RMS(Cart)=  0.00522565 RMS(Int)=  0.00000781
 Iteration  3 RMS(Cart)=  0.00001340 RMS(Int)=  0.00000650
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000650
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62781   0.00005   0.00022  -0.00018   0.00003   2.62784
    R2        2.62700   0.00000  -0.00005  -0.00027  -0.00032   2.62668
    R3        2.04940  -0.00000  -0.00000   0.00006   0.00005   2.04945
    R4        2.62504   0.00002  -0.00019   0.00057   0.00037   2.62542
    R5        2.04975  -0.00000  -0.00000  -0.00001  -0.00002   2.04973
    R6        2.63703  -0.00006   0.00018  -0.00035  -0.00017   2.63686
    R7        2.04863   0.00000  -0.00004   0.00019   0.00015   2.04878
    R8        2.63214  -0.00024  -0.00033   0.00084   0.00051   2.63265
    R9        2.89763  -0.00013  -0.00040   0.00020  -0.00020   2.89743
   R10        2.62471  -0.00001   0.00007  -0.00011  -0.00004   2.62467
   R11        4.06073  -0.00009   0.00035  -0.00278  -0.00243   4.05829
   R12        2.04639  -0.00001   0.00013  -0.00088  -0.00075   2.04564
   R13        4.03535  -0.00039  -0.00296  -0.00761  -0.01057   4.02478
   R14        2.37411  -0.00007   0.00028   0.00018   0.00046   2.37457
   R15        2.34816  -0.00021  -0.00024   0.00057   0.00033   2.34848
   R16        2.53424  -0.00048  -0.00001  -0.00156  -0.00157   2.53268
   R17        2.83371  -0.00004   0.00034   0.00080   0.00114   2.83485
   R18        3.41429  -0.00015  -0.00162   0.00345   0.00183   3.41612
   R19        2.64442  -0.00005  -0.00005   0.00014   0.00008   2.64450
   R20        2.64159   0.00001   0.00029  -0.00075  -0.00046   2.64112
   R21        2.62524   0.00000   0.00007  -0.00005   0.00002   2.62527
   R22        2.05002   0.00000  -0.00012   0.00050   0.00038   2.05040
   R23        2.62946  -0.00003  -0.00016   0.00038   0.00022   2.62969
   R24        2.04937  -0.00000  -0.00006   0.00025   0.00019   2.04956
   R25        2.63197   0.00002  -0.00005   0.00027   0.00022   2.63219
   R26        2.05023  -0.00001  -0.00002   0.00000  -0.00002   2.05021
   R27        2.62772  -0.00003  -0.00003  -0.00006  -0.00009   2.62763
   R28        2.05021  -0.00000  -0.00001   0.00007   0.00005   2.05027
   R29        2.04980  -0.00000  -0.00000   0.00002   0.00002   2.04981
   R30        2.63470   0.00004  -0.00065  -0.00294  -0.00359   2.63111
   R31        2.62306   0.00003   0.00049   0.00421   0.00471   2.62777
   R32        2.04959   0.00003  -0.00015  -0.00022  -0.00037   2.04922
   R33        2.63263   0.00002   0.00034   0.00440   0.00473   2.63737
   R34        3.36610   0.00010  -0.00108  -0.00113  -0.00221   3.36389
   R35        2.62703   0.00005  -0.00039  -0.00379  -0.00418   2.62285
   R36        2.05008   0.00003  -0.00045   0.00119   0.00074   2.05082
   R37        2.63456  -0.00001   0.00089   0.00243   0.00331   2.63787
   R38        2.05180  -0.00003   0.00002   0.00038   0.00040   2.05220
   R39        2.64024   0.00013  -0.00038  -0.00444  -0.00482   2.63542
   R40        2.84336  -0.00003   0.00002   0.00071   0.00074   2.84410
   R41        2.05232   0.00000  -0.00000  -0.00010  -0.00010   2.05222
   R42        2.06401  -0.00004  -0.00006   0.00096   0.00090   2.06491
   R43        2.06944   0.00004   0.00034  -0.00055  -0.00022   2.06922
   R44        2.06611   0.00003  -0.00026  -0.00076  -0.00102   2.06509
    A1        2.09122  -0.00000   0.00028  -0.00073  -0.00045   2.09077
    A2        2.10432   0.00001  -0.00014  -0.00011  -0.00025   2.10407
    A3        2.08763  -0.00001  -0.00014   0.00085   0.00071   2.08835
    A4        2.09371   0.00002   0.00025   0.00039   0.00063   2.09434
    A5        2.09595  -0.00001  -0.00027   0.00006  -0.00021   2.09574
    A6        2.09348  -0.00002   0.00003  -0.00049  -0.00046   2.09302
    A7        2.11981  -0.00007  -0.00045  -0.00016  -0.00060   2.11921
    A8        2.10807   0.00003  -0.00004  -0.00080  -0.00084   2.10723
    A9        2.05528   0.00004   0.00047   0.00097   0.00144   2.05672
   A10        2.04586   0.00003  -0.00001   0.00015   0.00013   2.04599
   A11        2.08830   0.00022   0.00001   0.00146   0.00146   2.08976
   A12        2.14825  -0.00025  -0.00011  -0.00189  -0.00201   2.14624
   A13        2.13535   0.00015   0.00068  -0.00092  -0.00024   2.13511
   A14        2.11218  -0.00040  -0.00137   0.00343   0.00205   2.11423
   A15        2.03564   0.00025   0.00067  -0.00246  -0.00180   2.03384
   A16        2.07957  -0.00012  -0.00077   0.00101   0.00023   2.07980
   A17        2.09759  -0.00003   0.00013   0.00186   0.00198   2.09958
   A18        2.10599   0.00016   0.00064  -0.00282  -0.00219   2.10380
   A19        2.04121  -0.00088   0.00077   0.00314   0.00391   2.04512
   A20        2.00482   0.00006   0.00027  -0.00274  -0.00248   2.00234
   A21        2.04467  -0.00009  -0.00065   0.00268   0.00203   2.04670
   A22        2.23336   0.00004   0.00035  -0.00004   0.00031   2.23367
   A23        2.19828  -0.00245   0.00458   0.00712   0.01170   2.20999
   A24        2.01683   0.00059  -0.00046   0.00315   0.00268   2.01951
   A25        2.30899  -0.00144   0.00255   0.00239   0.00493   2.31392
   A26        1.95736   0.00085  -0.00213  -0.00556  -0.00770   1.94966
   A27        2.11493  -0.00000   0.00049  -0.00106  -0.00057   2.11436
   A28        2.09936  -0.00001  -0.00043   0.00123   0.00079   2.10015
   A29        2.06862   0.00002  -0.00003  -0.00010  -0.00013   2.06849
   A30        2.10664  -0.00001   0.00003  -0.00010  -0.00007   2.10657
   A31        2.08759   0.00001  -0.00031   0.00093   0.00061   2.08820
   A32        2.08891   0.00001   0.00028  -0.00083  -0.00055   2.08836
   A33        2.10782  -0.00000  -0.00006   0.00038   0.00033   2.10815
   A34        2.08019   0.00002   0.00062  -0.00166  -0.00104   2.07915
   A35        2.09515  -0.00002  -0.00058   0.00129   0.00071   2.09586
   A36        2.09947   0.00000  -0.00006   0.00026   0.00020   2.09967
   A37        2.08797  -0.00000  -0.00007   0.00007   0.00001   2.08797
   A38        2.09575   0.00000   0.00012  -0.00033  -0.00021   2.09554
   A39        2.09804  -0.00000   0.00005  -0.00013  -0.00009   2.09795
   A40        2.08840  -0.00001  -0.00014   0.00008  -0.00006   2.08834
   A41        2.09672   0.00001   0.00009   0.00006   0.00015   2.09687
   A42        2.08564  -0.00000   0.00007  -0.00030  -0.00023   2.08540
   A43        2.09804   0.00000   0.00005  -0.00005  -0.00001   2.09803
   A44        2.09949  -0.00000  -0.00011   0.00035   0.00024   2.09973
   A45        2.09359  -0.00004  -0.00028   0.00099   0.00068   2.09427
   A46        2.09789  -0.00001   0.00016   0.00158   0.00174   2.09962
   A47        2.09148   0.00005   0.00012  -0.00235  -0.00224   2.08923
   A48        2.08244  -0.00003  -0.00001  -0.00181  -0.00184   2.08060
   A49        2.14524   0.00043   0.00274   0.00833   0.01108   2.15632
   A50        2.05454  -0.00039  -0.00277  -0.00653  -0.00930   2.04524
   A51        2.09679   0.00008   0.00025   0.00029   0.00052   2.09731
   A52        2.09810  -0.00006  -0.00087   0.00169   0.00082   2.09892
   A53        2.08803  -0.00002   0.00064  -0.00210  -0.00145   2.08658
   A54        2.11614  -0.00002  -0.00005   0.00140   0.00132   2.11746
   A55        2.07914   0.00002   0.00000   0.00014   0.00015   2.07929
   A56        2.08759   0.00001   0.00006  -0.00139  -0.00133   2.08627
   A57        2.05779  -0.00005  -0.00053  -0.00099  -0.00153   2.05626
   A58        2.11807   0.00018   0.00086  -0.00666  -0.00579   2.11227
   A59        2.10731  -0.00013  -0.00035   0.00764   0.00729   2.11460
   A60        2.11932   0.00006   0.00058   0.00040   0.00097   2.12028
   A61        2.07852  -0.00004  -0.00059  -0.00144  -0.00203   2.07650
   A62        2.08534  -0.00003   0.00001   0.00104   0.00106   2.08640
   A63        1.83515  -0.00034   0.00575   0.01148   0.01723   1.85237
   A64        1.94191  -0.00002   0.00001   0.00077   0.00078   1.94269
   A65        1.93391   0.00007   0.00020  -0.00026  -0.00006   1.93385
   A66        1.93928  -0.00006   0.00029  -0.00212  -0.00182   1.93746
   A67        1.88246  -0.00000  -0.00085  -0.00217  -0.00301   1.87945
   A68        1.89026  -0.00000   0.00070  -0.00301  -0.00231   1.88795
   A69        1.87349   0.00002  -0.00040   0.00693   0.00654   1.88003
    D1        0.01886  -0.00001   0.00043   0.00200   0.00244   0.02130
    D2       -3.13364   0.00003   0.00128  -0.00244  -0.00115  -3.13480
    D3       -3.12609  -0.00004  -0.00120   0.00540   0.00420  -3.12189
    D4        0.00459  -0.00000  -0.00034   0.00095   0.00061   0.00520
    D5       -0.00178  -0.00007  -0.00352   0.00875   0.00524   0.00345
    D6        3.13154  -0.00004  -0.00377   0.01569   0.01192  -3.13972
    D7       -3.14005  -0.00003  -0.00191   0.00540   0.00349  -3.13656
    D8       -0.00673  -0.00001  -0.00216   0.01234   0.01017   0.00345
    D9       -0.00354   0.00004   0.00310  -0.00879  -0.00569  -0.00923
   D10        3.13044   0.00007   0.00105  -0.00665  -0.00561   3.12484
   D11       -3.13424   0.00000   0.00225  -0.00436  -0.00210  -3.13634
   D12       -0.00026   0.00003   0.00020  -0.00222  -0.00202  -0.00228
   D13       -0.02794  -0.00000  -0.00334   0.00444   0.00110  -0.02685
   D14        3.07265   0.00016  -0.00610  -0.00291  -0.00903   3.06363
   D15        3.12104  -0.00003  -0.00134   0.00237   0.00103   3.12206
   D16       -0.06155   0.00013  -0.00411  -0.00498  -0.00910  -0.07065
   D17        0.04590  -0.00007   0.00016   0.00671   0.00688   0.05278
   D18       -3.09094   0.00014   0.00439  -0.00647  -0.00208  -3.09302
   D19       -3.05317  -0.00025   0.00303   0.01425   0.01726  -3.03590
   D20        0.09317  -0.00004   0.00725   0.00107   0.00831   0.10148
   D21       -2.76803  -0.00018   0.01107   0.00657   0.01764  -2.75039
   D22        0.34806   0.00020   0.01019   0.00276   0.01295   0.36101
   D23        0.33005   0.00001   0.00814  -0.00117   0.00697   0.33702
   D24       -2.83705   0.00038   0.00726  -0.00498   0.00228  -2.83476
   D25       -0.03166   0.00011   0.00326  -0.01335  -0.01010  -0.04176
   D26        3.11824   0.00009   0.00352  -0.02035  -0.01682   3.10142
   D27        3.10538  -0.00009  -0.00081  -0.00070  -0.00152   3.10385
   D28       -0.02791  -0.00012  -0.00055  -0.00770  -0.00825  -0.03615
   D29        2.57404  -0.00073  -0.01426  -0.01478  -0.02905   2.54499
   D30       -0.56306  -0.00053  -0.01027  -0.02724  -0.03751  -0.60057
   D31       -0.46238   0.00071   0.02279   0.02415   0.04693  -0.41544
   D32       -3.08022   0.00111  -0.00960   0.02118   0.01156  -3.06866
   D33        0.06685   0.00109  -0.00419   0.02659   0.02242   0.08926
   D34        2.26110   0.00001   0.00792  -0.01402  -0.00611   2.25499
   D35       -0.85483   0.00001   0.00673  -0.01761  -0.01089  -0.86572
   D36       -0.88487   0.00002   0.00364  -0.01832  -0.01468  -0.89954
   D37        2.28239   0.00002   0.00244  -0.02191  -0.01946   2.26292
   D38       -0.89160   0.00122   0.00971  -0.01624  -0.00653  -0.89813
   D39        2.25533   0.00120   0.01497  -0.01099   0.00397   2.25930
   D40       -3.09702   0.00000  -0.00124  -0.00451  -0.00575  -3.10278
   D41        0.03409  -0.00000  -0.00073  -0.00506  -0.00579   0.02830
   D42        0.01935  -0.00000  -0.00008  -0.00097  -0.00104   0.01831
   D43       -3.13272  -0.00001   0.00043  -0.00151  -0.00108  -3.13379
   D44        3.10248  -0.00000   0.00058   0.00553   0.00611   3.10858
   D45       -0.04679  -0.00001  -0.00059   0.00741   0.00682  -0.03997
   D46       -0.01413   0.00000  -0.00059   0.00204   0.00145  -0.01268
   D47        3.11979  -0.00000  -0.00176   0.00392   0.00217   3.12196
   D48       -0.01298  -0.00000   0.00042  -0.00035   0.00007  -0.01291
   D49        3.12804  -0.00000   0.00038  -0.00017   0.00022   3.12826
   D50        3.13909   0.00001  -0.00009   0.00019   0.00010   3.13919
   D51       -0.00307   0.00000  -0.00012   0.00037   0.00024  -0.00282
   D52        0.00250   0.00000   0.00092  -0.00182  -0.00090   0.00160
   D53        3.13666  -0.00001   0.00012  -0.00133  -0.00121   3.13545
   D54       -3.13136   0.00001   0.00209  -0.00370  -0.00161  -3.13297
   D55        0.00280  -0.00000   0.00129  -0.00321  -0.00192   0.00088
   D56        0.00099   0.00001  -0.00010   0.00060   0.00050   0.00149
   D57       -3.13375   0.00000   0.00004   0.00021   0.00026  -3.13350
   D58       -3.14004   0.00001  -0.00006   0.00042   0.00036  -3.13968
   D59        0.00841   0.00000   0.00008   0.00003   0.00011   0.00852
   D60        0.00422  -0.00001  -0.00057   0.00047  -0.00009   0.00413
   D61        3.13895  -0.00000  -0.00071   0.00086   0.00015   3.13910
   D62       -3.12991   0.00000   0.00024  -0.00002   0.00022  -3.12969
   D63        0.00483   0.00001   0.00010   0.00036   0.00047   0.00529
   D64       -0.02080  -0.00002  -0.00333   0.01808   0.01475  -0.00605
   D65       -3.11408  -0.00026  -0.00196   0.01844   0.01649  -3.09759
   D66       -3.13927   0.00009  -0.00400   0.00699   0.00297  -3.13630
   D67        0.05064  -0.00015  -0.00263   0.00734   0.00471   0.05534
   D68        0.02126  -0.00003   0.00076  -0.00434  -0.00358   0.01768
   D69       -3.12071   0.00005   0.00110  -0.00746  -0.00636  -3.12707
   D70        3.13982  -0.00014   0.00142   0.00677   0.00818  -3.13519
   D71       -0.00215  -0.00006   0.00177   0.00365   0.00540   0.00325
   D72        0.00267   0.00005   0.00394  -0.01623  -0.01229  -0.00962
   D73        3.11944  -0.00008   0.00526  -0.02227  -0.01701   3.10243
   D74        3.09844   0.00030   0.00280  -0.01616  -0.01336   3.08508
   D75       -0.06797   0.00017   0.00412  -0.02220  -0.01808  -0.08605
   D76       -0.56755   0.00027   0.03375   0.04875   0.08250  -0.48505
   D77        2.62163   0.00003   0.03503   0.04898   0.08402   2.70565
   D78        0.01570  -0.00003  -0.00199   0.00055  -0.00144   0.01426
   D79        3.13050  -0.00006  -0.00137   0.00715   0.00579   3.13629
   D80       -3.10122   0.00010  -0.00328   0.00651   0.00322  -3.09799
   D81        0.01359   0.00006  -0.00266   0.01311   0.01045   0.02403
   D82       -0.01535  -0.00002  -0.00059   0.01300   0.01241  -0.00294
   D83        3.13260  -0.00003   0.00190   0.01465   0.01652  -3.13406
   D84       -3.13003   0.00001  -0.00121   0.00634   0.00514  -3.12489
   D85        0.01792   0.00001   0.00127   0.00799   0.00925   0.02717
   D86       -0.00315   0.00005   0.00120  -0.01111  -0.00990  -0.01305
   D87        3.13882  -0.00003   0.00086  -0.00797  -0.00711   3.13171
   D88        3.13213   0.00006  -0.00126  -0.01280  -0.01407   3.11806
   D89       -0.00908  -0.00002  -0.00160  -0.00966  -0.01128  -0.02036
   D90       -0.23515  -0.00002  -0.04110  -0.07402  -0.11512  -0.35027
   D91        1.85908   0.00001  -0.04203  -0.07642  -0.11845   1.74063
   D92       -2.34289   0.00004  -0.04221  -0.06927  -0.11148  -2.45436
   D93        2.91298  -0.00002  -0.03855  -0.07229  -0.11084   2.80214
   D94       -1.27598   0.00000  -0.03947  -0.07469  -0.11416  -1.39014
   D95        0.80524   0.00004  -0.03965  -0.06754  -0.10719   0.69805
         Item               Value     Threshold  Converged?
 Maximum Force            0.002455     0.000450     NO 
 RMS     Force            0.000301     0.000300     NO 
 Maximum Displacement     0.412159     0.001800     NO 
 RMS     Displacement     0.118461     0.001200     NO 
 Predicted change in Energy=-2.930105D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.473716   -2.806464    2.210319
      2          6           0       -2.820826   -2.466850    2.271160
      3          6           0       -3.430466   -1.846844    1.187593
      4          6           0       -2.716779   -1.541398    0.028110
      5          6           0       -1.359263   -1.854117    0.014271
      6          6           0       -0.735087   -2.500739    1.073218
      7          1           0       -0.993164   -3.307080    3.043771
      8          1           0       -3.400045   -2.697563    3.158733
      9          1           0       -4.483586   -1.590828    1.216158
     10          1           0        0.313658   -2.762900    1.016417
     11         53           0       -0.122692   -1.358592   -1.670172
     12          6           0       -3.449433   -0.951082   -1.182515
     13          8           0       -2.864816   -1.116181   -2.282484
     14          8           0       -4.546207   -0.405237   -0.973704
     15          6           0        1.898401   -0.820246   -1.268306
     16          6           0        2.381587   -0.329458   -0.118573
     17          6           0        3.830732    0.058032   -0.134402
     18          6           0        4.248466    1.316083    0.314101
     19          6           0        4.793177   -0.829040   -0.624454
     20          6           0        5.587122    1.682397    0.252648
     21          1           0        3.517660    2.016390    0.704959
     22          6           0        6.135078   -0.464762   -0.679879
     23          1           0        4.482876   -1.813475   -0.957492
     24          6           0        6.537067    0.792953   -0.243998
     25          1           0        5.890090    2.666777    0.593626
     26          1           0        6.867540   -1.170005   -1.058372
     27          1           0        7.582942    1.077781   -0.284309
     28          6           0       -0.023424    1.737138    0.117561
     29          6           0        0.145116    0.883799    1.204749
     30          6           0       -0.871753    0.782744    2.155308
     31          6           0       -2.030385    1.534831    2.019867
     32          6           0       -2.216960    2.390853    0.933150
     33          6           0       -1.197398    2.470515   -0.015043
     34          1           0        0.753211    1.825594   -0.634063
     35          1           0       -0.773912    0.095968    2.989892
     36          1           0       -2.812999    1.439406    2.766698
     37          1           0       -1.317034    3.120714   -0.876609
     38         16           0        1.632035   -0.048554    1.502279
     39          6           0       -3.471910    3.210568    0.797922
     40          1           0       -4.283777    2.796066    1.400470
     41          1           0       -3.302054    4.239596    1.131453
     42          1           0       -3.804716    3.248767   -0.242267
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390592   0.000000
     3  C    2.407428   1.389311   0.000000
     4  C    2.812051   2.428696   1.395367   0.000000
     5  C    2.396390   2.757745   2.380467   1.393139   0.000000
     6  C    1.389978   2.405520   2.775920   2.437148   1.388914
     7  H    1.084523   2.154823   3.393836   3.896497   3.379792
     8  H    2.149905   1.084670   2.147100   3.406519   3.842374
     9  H    3.394914   2.155275   1.084168   2.129673   3.357863
    10  H    2.149885   3.389251   3.858358   3.413557   2.151476
    11  I    4.356581   4.903291   4.398475   3.105940   2.147557
    12  C    4.342490   3.823686   2.533804   1.533254   2.572272
    13  O    4.997748   4.749939   3.590998   2.354054   2.843647
    14  O    5.034291   4.213826   2.827422   2.375142   3.637577
    15  C    5.236131   6.124560   5.956692   4.847747   3.650516
    16  C    5.140297   6.111005   6.147235   5.242486   4.041805
    17  C    6.468402   7.510326   7.622416   6.741995   5.533034
    18  C    7.303040   8.253215   8.350634   7.534031   6.448774
    19  C    7.156822   8.309035   8.482202   7.571839   6.269870
    20  C    8.592891   9.590842   9.728647   8.910558   7.798462
    21  H    7.102102   7.920154   7.964544   7.210007   6.264363
    22  C    8.469389   9.639772   9.843639   8.945153   7.653580
    23  H    6.819241   8.012189   8.198994   7.271897   5.922547
    24  C    9.118778  10.223625  10.410077   9.547613   8.332209
    25  H    9.316421  10.249308  10.372962   9.597226   8.563133
    26  H    9.107079  10.326279  10.561790   9.652852   8.324593
    27  H   10.165313  11.284203  11.489782  10.632120   9.415318
    28  C    5.208387   5.489715   5.059431   4.243933   3.833047
    29  C    4.153290   4.600097   4.499055   3.931476   3.343138
    30  C    3.639752   3.791065   3.794499   3.651128   3.431434
    31  C    4.380980   4.086734   3.753483   3.728461   3.994720
    32  C    5.403301   5.074663   4.415361   4.065897   4.427161
    33  C    5.733680   5.678012   5.007247   4.290202   4.327760
    34  H    5.874153   6.295963   5.857336   4.880158   4.292221
    35  H    3.085704   3.357748   3.752343   3.902288   3.605521
    36  H    4.486719   3.937570   3.697875   4.048990   4.531721
    37  H    6.684692   6.587163   5.779633   4.951070   5.054147
    38  S    4.213439   5.125164   5.381616   4.828451   3.797642
    39  C    6.495561   5.901476   5.072571   4.872783   5.543322
    40  H    6.319860   5.531421   4.725470   4.811699   5.665557
    41  H    7.358922   6.819599   6.088054   5.914373   6.492756
    42  H    6.936465   6.320889   5.305640   4.919593   5.664405
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144730   0.000000
     8  H    3.389707   2.485519   0.000000
     9  H    3.860002   4.297526   2.484455   0.000000
    10  H    1.082507   2.472666   4.287818   4.942388   0.000000
    11  I    3.034092   5.174512   5.987671   5.234713   3.062718
    12  C    3.854536   5.426369   4.679645   2.689309   4.720047
    13  O    4.208739   6.055750   5.691580   3.884096   4.867970
    14  O    4.806834   6.097943   4.862662   2.490993   5.756514
    15  C    3.904107   5.756692   7.155175   6.891743   3.391943
    16  C    3.981015   5.500509   7.055206   7.106558   3.389125
    17  C    5.371439   6.685412   8.409648   8.583160   4.653155
    18  C    6.322988   7.503293   9.094009   9.247300   5.710872
    19  C    6.019831   7.285486   9.215898   9.488230   5.147656
    20  C    7.625109   8.716961  10.411462  10.633038   6.939267
    21  H    6.214975   7.359137   8.723359   8.791659   5.762312
    22  C    7.376836   8.529722  10.518503  10.845229   6.484426
    23  H    5.641210   6.944637   8.936743   9.228855   4.709576
    24  C    8.091210   9.182814  11.068355  11.369664   7.277606
    25  H    8.415830   9.437657  11.030074  11.230668   7.794661
    26  H    8.007150   9.120599  11.204495  11.584413   7.056587
    27  H    9.156325  10.190815  12.113372  12.448854   8.323774
    28  C    4.402198   5.911619   6.349557   5.672329   4.601295
    29  C    3.499593   4.716052   5.404847   5.248694   3.655446
    30  C    3.459892   4.186976   4.417200   4.422803   3.908179
    31  C    4.342783   5.056511   4.591965   4.053873   4.997193
    32  C    5.113045   6.198293   5.678457   4.590367   5.742136
    33  C    5.109932   6.540539   6.452406   5.367439   5.543991
    34  H    4.883338   6.551384   7.217602   6.520682   4.896077
    35  H    3.227697   3.410529   3.837824   4.444445   3.640129
    36  H    4.765536   5.090942   4.196763   3.791748   5.522576
    37  H    5.978396   7.535967   7.380736   6.050236   6.392153
    38  S    3.435195   4.459356   5.923083   6.313580   3.056444
    39  C    6.339165   7.325827   6.362751   4.924613   7.075350
    40  H    6.384077   7.125796   5.835446   4.395308   7.223989
    41  H    7.212824   8.120360   7.227976   5.949541   7.881723
    42  H    6.649055   7.853789   6.862171   5.099956   7.394960
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.386898   0.000000
    13  O    2.820094   1.256569   0.000000
    14  O    4.578366   1.242764   2.246202   0.000000
    15  C    2.129820   5.350122   4.878973   6.464673   0.000000
    16  C    3.120575   5.959797   5.729415   6.980782   1.340234
    17  C    4.471574   7.424126   7.129053   8.431616   2.406452
    18  C    5.495293   8.163182   7.953423   9.053598   3.548340
    19  C    5.053684   8.262382   7.840687   9.355516   2.965527
    20  C    6.748839   9.521251   9.257115  10.418565   4.709903
    21  H    5.503081   7.804410   7.711926   8.585343   3.816055
    22  C    6.398383   9.609994   9.164648  10.685491   4.292091
    23  H    4.682531   7.982223   7.498694   9.138257   2.786148
    24  C    7.142514  10.180995   9.807937  11.171709   5.016855
    25  H    7.581684  10.172034   9.961484  10.991364   5.617802
    26  H    7.019488  10.320042   9.809185  11.439653   4.985854
    27  H    8.199594  11.253282  10.861023  12.238908   6.073283
    28  C    3.576225   4.544696   4.687766   5.122128   3.486295
    29  C    3.655845   4.688987   5.021992   5.330645   3.477611
    30  C    4.447550   4.559786   5.222281   4.970274   4.686626
    31  C    5.062368   4.295196   5.121949   4.365168   5.638602
    32  C    5.022109   4.142892   4.802010   4.108479   5.665136
    33  C    4.307726   4.259340   4.559162   4.517023   4.688683
    34  H    3.461180   5.066847   4.945852   5.759843   2.951982
    35  H    4.925040   5.065936   5.799925   5.494680   5.110084
    36  H    5.895112   4.660018   5.659324   4.516340   6.601861
    37  H    4.703230   4.606541   4.724764   4.782187   5.101335
    38  S    3.854829   5.817559   5.973770   6.665462   2.888356
    39  C    6.179479   4.608900   5.345860   4.167351   7.025454
    40  H    6.633600   4.626992   5.557272   3.994234   7.643259
    41  H    7.021193   5.685007   6.366356   5.249197   7.642355
    42  H    6.068275   4.318451   4.909039   3.799546   7.080619
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.500140   0.000000
    18  C    2.525915   1.399410   0.000000
    19  C    2.514213   1.397623   2.403986   0.000000
    20  C    3.802738   2.423484   1.389231   2.776144   0.000000
    21  H    2.733471   2.153533   1.085024   3.389802   2.144484
    22  C    3.797639   2.425050   2.778257   1.391570   2.404195
    23  H    2.705828   2.145998   3.386152   1.084579   3.860688
    24  C    4.306222   2.806487   2.413055   2.411796   1.392897
    25  H    4.668431   3.402430   2.144164   3.861046   1.084924
    26  H    4.659776   3.403527   3.863142   2.146514   3.390345
    27  H    5.390908   3.891201   3.396118   3.396241   2.153412
    28  C    3.179726   4.211579   4.297087   5.507768   5.612439
    29  C    2.867922   4.007366   4.221090   5.280557   5.582086
    30  C    4.122105   5.280279   5.467278   6.512785   6.793125
    31  C    5.245378   6.416736   6.510103   7.690339   7.821205
    32  C    5.445443   6.569346   6.583319   7.869935   7.865665
    33  C    4.545295   5.578208   5.576601   6.866254   6.835386
    34  H    2.749835   3.584003   3.657243   4.834099   4.916651
    35  H    4.449799   5.564656   5.820035   6.701613   7.104366
    36  H    6.199790   7.379955   7.476277   8.631320   8.771631
    37  H    5.114500   6.035759   5.970701   7.280029   7.142223
    38  S    1.807733   2.743056   3.181149   3.889084   4.494495
    39  C    6.901824   8.008513   7.964129   9.308773   9.203189
    40  H    7.516879   8.700455   8.727526   9.981624   9.999620
    41  H    7.398825   8.364479   8.137896   9.711182   9.291341
    42  H    7.147681   8.276019   8.300515   9.523568   9.534415
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863258   0.000000
    23  H    4.285236   2.150782   0.000000
    24  C    3.393248   1.390480   3.394442   0.000000
    25  H    2.462484   3.389450   4.945591   2.152070   0.000000
    26  H    4.948145   1.084954   2.472013   2.150726   4.290151
    27  H    4.287908   2.152261   4.292196   1.084715   2.482222
    28  C    3.600318   6.588734   5.836894   6.637940   6.005041
    29  C    3.592576   6.422623   5.546777   6.554705   6.046256
    30  C    4.784594   7.660955   6.715797   7.787643   7.191033
    31  C    5.722034   8.829596   7.905592   8.892508   8.127078
    32  C    5.751362   8.972900   8.132571   8.976188   8.118847
    33  C    4.791284   7.926100   7.176789   7.917612   7.116283
    34  H    3.077590   5.849130   5.220904   5.888250   5.348116
    35  H    5.227478   7.843199   6.845556   8.024602   7.533928
    36  H    6.682882   9.776135   8.813661   9.844080   9.053863
    37  H    5.205300   8.272141   7.615230   8.216177   7.369552
    38  S    2.907799   5.021199   4.158451   5.274178   5.131248
    39  C    7.091459  10.391639   9.570847  10.349400   9.380005
    40  H    7.871089  11.113658  10.181457  11.126877  10.206630
    41  H    7.185614  10.699129  10.080104  10.515680   9.341228
    42  H    7.485531  10.619854   9.737660  10.629369   9.748164
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482643   0.000000
    28  C    7.570976   7.645460   0.000000
    29  C    7.384498   7.587897   1.392326   0.000000
    30  C    8.604512   8.804581   2.404775   1.395635   0.000000
    31  C    9.796160   9.896170   2.772650   2.412688   1.387950
    32  C    9.958615   9.962151   2.429842   2.815028   2.426781
    33  C    8.909834   8.894188   1.390554   2.409959   2.768581
    34  H    6.821926   6.879447   1.084400   2.153599   3.392437
    35  H    8.739732   9.028918   3.392190   2.156855   1.085248
    36  H   10.730937  10.840434   3.858536   3.390992   2.138560
    37  H    9.242866   9.150627   2.139178   3.387288   3.854465
    38  S    5.935074   6.314573   2.801194   1.780094   2.717804
    39  C   11.381541  11.310604   3.811291   4.319981   3.807577
    40  H   12.088321  12.108262   4.573597   4.828060   4.033008
    41  H   11.725177  11.422986   4.247316   4.811417   4.347927
    42  H   11.579664  11.592830   4.088113   4.825774   4.520167
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.395900   0.000000
    33  C    2.389609   1.394605   0.000000
    34  H    3.856979   3.405523   2.145689   0.000000
    35  H    2.142428   3.402803   3.853238   4.296133   0.000000
    36  H    1.085978   2.149979   3.378082   4.942890   2.452043
    37  H    3.378382   2.148905   1.085987   2.453992   4.939018
    38  S    4.023471   4.592317   4.080891   2.974680   2.832394
    39  C    2.525716   1.505031   2.526261   4.671228   4.667403
    40  H    2.655588   2.157387   3.411070   5.518368   4.704885
    41  H    3.118041   2.152813   2.978872   5.038812   5.197591
    42  H    3.347100   2.153739   2.730460   4.790993   5.438084
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.282335   0.000000
    38  S    4.855008   4.939674   0.000000
    39  C    2.728966   2.730497   6.096577   0.000000
    40  H    2.422870   3.753937   6.564988   1.092705   0.000000
    41  H    3.279370   3.037189   6.547594   1.094985   1.766332
    42  H    3.648446   2.570476   6.593484   1.092800   1.770034
                   41         42
    41  H    0.000000
    42  H    1.766782   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.920010   -0.812169    3.083890
      2          6           0       -3.228395   -0.414496    2.831441
      3          6           0       -3.720406   -0.429159    1.532250
      4          6           0       -2.924465   -0.826914    0.457393
      5          6           0       -1.605372   -1.177520    0.736507
      6          6           0       -1.100340   -1.199267    2.030166
      7          1           0       -1.532347   -0.821633    4.096716
      8          1           0       -3.870072   -0.105485    3.649530
      9          1           0       -4.743262   -0.136366    1.323782
     10          1           0       -0.081064   -1.511974    2.217544
     11         53           0       -0.245410   -1.723139   -0.833462
     12          6           0       -3.535486   -0.926919   -0.945290
     13          8           0       -2.917157   -1.683667   -1.735205
     14          8           0       -4.581910   -0.290865   -1.157174
     15          6           0        1.796966   -1.171921   -0.586496
     16          6           0        2.269669   -0.175225    0.174672
     17          6           0        3.749019    0.060105    0.093661
     18          6           0        4.266510    1.337846   -0.147023
     19          6           0        4.641954   -1.005909    0.233769
     20          6           0        5.636174    1.537483   -0.265885
     21          1           0        3.590210    2.179849   -0.251551
     22          6           0        6.014348   -0.804986    0.121381
     23          1           0        4.252619   -1.997212    0.438825
     24          6           0        6.516772    0.466692   -0.131284
     25          1           0        6.017829    2.533375   -0.464876
     26          1           0        6.691206   -1.644705    0.239117
     27          1           0        7.586363    0.625592   -0.216912
     28          6           0        0.071669    1.837598   -0.933479
     29          6           0        0.102059    1.682389    0.449835
     30          6           0       -0.964885    2.159856    1.212366
     31          6           0       -2.035682    2.791441    0.595195
     32          6           0       -2.083757    2.950216   -0.790813
     33          6           0       -1.016361    2.455751   -1.539876
     34          1           0        0.888909    1.468880   -1.543470
     35          1           0       -0.976032    2.015718    2.287942
     36          1           0       -2.859319    3.152071    1.204223
     37          1           0       -1.029173    2.555908   -2.621158
     38         16           0        1.473472    0.965211    1.329390
     39          6           0       -3.243624    3.644707   -1.452255
     40          1           0       -4.120795    3.660631   -0.800856
     41          1           0       -2.989506    4.682140   -1.693397
     42          1           0       -3.519999    3.144836   -2.383898
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2610327           0.1136205           0.1006296
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3359.1144519605 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3359.0774426969 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3359.0720262378 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.19D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  9.17D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.998198    0.059827    0.000731   -0.004479 Ang=   6.88 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38277552.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.29D-14 for   1327.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.48D-15 for   2552   2339.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.24D-14 for   1327.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.38D-14 for   3001   2552.
 Error on total polarization charges =  0.06430
 SCF Done:  E(RwB97XD) =  -8316.25173094     A.U. after   17 cycles
            NFock= 17  Conv=0.34D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000074281   -0.000141801   -0.000048741
      2        6          -0.000131272    0.000040475   -0.000010541
      3        6           0.000078238    0.000219812    0.000328055
      4        6           0.000317650    0.000514778   -0.000000217
      5        6          -0.000252073   -0.000982319    0.000044343
      6        6          -0.000258491   -0.000207939    0.000004140
      7        1          -0.000000222   -0.000049731   -0.000065392
      8        1          -0.000001642   -0.000014307    0.000016566
      9        1           0.000024421    0.000030378   -0.000064597
     10        1           0.000278811    0.000196101    0.000440479
     11       53           0.000004909    0.000402720    0.000008148
     12        6          -0.000146624   -0.000368587   -0.000257674
     13        8          -0.000202356    0.000370189    0.000034645
     14        8           0.000460305    0.000152695    0.000099470
     15        6           0.000019568    0.000327913   -0.000224992
     16        6          -0.000223762    0.000907126    0.000570126
     17        6           0.000151710   -0.000239234    0.000082232
     18        6          -0.000046129    0.000062517   -0.000057071
     19        6          -0.000157895   -0.000165644   -0.000120414
     20        6           0.000002434   -0.000025239   -0.000100254
     21        1          -0.000006002   -0.000123699   -0.000008761
     22        6          -0.000058969    0.000006124   -0.000046424
     23        1           0.000100406   -0.000001916    0.000048653
     24        6          -0.000063797   -0.000045586    0.000042263
     25        1          -0.000013013    0.000002678    0.000006580
     26        1          -0.000007221    0.000035809   -0.000016096
     27        1          -0.000008542   -0.000014995    0.000000526
     28        6          -0.000058946    0.001158928   -0.000160722
     29        6          -0.000598192   -0.000215484    0.000279347
     30        6           0.000557562   -0.000996765   -0.000329682
     31        6          -0.000408563    0.000385051    0.000050403
     32        6          -0.000806401   -0.000723057    0.001295865
     33        6           0.000750858   -0.000203629   -0.000461736
     34        1           0.000136586   -0.000195357   -0.000069413
     35        1           0.000459188    0.000585201    0.000051386
     36        1           0.000074597   -0.000125394   -0.000115312
     37        1          -0.000042781   -0.000012738   -0.000046139
     38       16          -0.000134175   -0.000553146   -0.000237955
     39        6          -0.000011870   -0.000715916   -0.000563496
     40        1           0.000350064   -0.000064802    0.000016784
     41        1           0.000002724    0.000230304   -0.000251499
     42        1          -0.000056813    0.000558489   -0.000162884
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001295865 RMS     0.000334893

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004395490 RMS     0.000610164
 Search for a local minimum.
 Step number  76 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70   71
                                                     72   73   74   75   76
 DE=  6.73D-05 DEPred=-2.93D-05 R=-2.30D+00
 Trust test=-2.30D+00 RLast= 3.20D-01 DXMaxT set to 5.00D-02
 ITU= -1 -1  1  1 -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1
 ITU= -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1
 ITU=  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1
 ITU= -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00010   0.00284   0.00411   0.00661   0.00962
     Eigenvalues ---    0.01354   0.01418   0.01578   0.01672   0.01694
     Eigenvalues ---    0.01761   0.01840   0.01875   0.01883   0.02010
     Eigenvalues ---    0.02140   0.02202   0.02231   0.02319   0.02394
     Eigenvalues ---    0.02405   0.02508   0.02547   0.02611   0.02649
     Eigenvalues ---    0.02696   0.02768   0.02852   0.02882   0.02927
     Eigenvalues ---    0.02958   0.03182   0.03587   0.04839   0.04985
     Eigenvalues ---    0.05673   0.07213   0.09553   0.10541   0.10694
     Eigenvalues ---    0.11057   0.11101   0.11191   0.11388   0.11565
     Eigenvalues ---    0.11682   0.11941   0.12123   0.12158   0.12233
     Eigenvalues ---    0.12302   0.12421   0.12480   0.12662   0.13804
     Eigenvalues ---    0.13926   0.15261   0.16860   0.17072   0.17536
     Eigenvalues ---    0.18361   0.18677   0.18754   0.18899   0.19217
     Eigenvalues ---    0.19375   0.19471   0.19504   0.20064   0.20203
     Eigenvalues ---    0.20554   0.21491   0.23212   0.24490   0.25633
     Eigenvalues ---    0.26420   0.28010   0.28350   0.30167   0.31622
     Eigenvalues ---    0.32525   0.32753   0.33464   0.34073   0.34724
     Eigenvalues ---    0.35721   0.35989   0.36041   0.36104   0.36122
     Eigenvalues ---    0.36161   0.36248   0.36271   0.36311   0.36413
     Eigenvalues ---    0.36481   0.36519   0.36671   0.39530   0.39854
     Eigenvalues ---    0.42161   0.42218   0.42442   0.42621   0.42818
     Eigenvalues ---    0.46822   0.47430   0.47650   0.47747   0.47823
     Eigenvalues ---    0.48127   0.48802   0.51695   0.51836   0.51928
     Eigenvalues ---    0.55196   0.58748   0.78257   0.82357   2.66685
 Eigenvalue     1 is   9.52D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42255  -0.42201  -0.40644  -0.39772  -0.39718
                          D93       D76       D77       D31       D89
   1                   -0.38161   0.05647   0.05429   0.04798  -0.02919
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    76   75   74   73   72   71   70   69
 RFO step:  Lambda=-2.70772380D-04.
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did     7 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.27249    0.00000    0.53037    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.19714    0.00000
 Iteration  1 RMS(Cart)=  0.05494674 RMS(Int)=  0.00045494
 Iteration  2 RMS(Cart)=  0.00121281 RMS(Int)=  0.00000162
 Iteration  3 RMS(Cart)=  0.00000052 RMS(Int)=  0.00000161
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62784   0.00002   0.00016   0.00000   0.00016   2.62800
    R2        2.62668   0.00007   0.00018   0.00000   0.00018   2.62685
    R3        2.04945  -0.00002  -0.00004   0.00000  -0.00004   2.04941
    R4        2.62542  -0.00012  -0.00041   0.00000  -0.00041   2.62500
    R5        2.04973   0.00002   0.00001   0.00000   0.00001   2.04974
    R6        2.63686   0.00011   0.00026   0.00000   0.00026   2.63712
    R7        2.04878  -0.00002  -0.00013   0.00000  -0.00013   2.04865
    R8        2.63265  -0.00020  -0.00061   0.00000  -0.00061   2.63204
    R9        2.89743   0.00009  -0.00027   0.00000  -0.00027   2.89716
   R10        2.62467   0.00040   0.00011   0.00000   0.00011   2.62478
   R11        4.05829   0.00045   0.00216   0.00000   0.00216   4.06045
   R12        2.04564   0.00020   0.00058   0.00000   0.00058   2.04622
   R13        4.02478  -0.00025   0.00495   0.00000   0.00495   4.02973
   R14        2.37457  -0.00018  -0.00014   0.00000  -0.00014   2.37443
   R15        2.34848  -0.00032  -0.00044   0.00000  -0.00044   2.34804
   R16        2.53268  -0.00053   0.00100   0.00000   0.00100   2.53367
   R17        2.83485  -0.00023  -0.00048   0.00000  -0.00048   2.83437
   R18        3.41612  -0.00088  -0.00227   0.00000  -0.00227   3.41385
   R19        2.64450  -0.00018  -0.00011   0.00000  -0.00011   2.64439
   R20        2.64112   0.00003   0.00047   0.00000   0.00047   2.64160
   R21        2.62527  -0.00006   0.00002   0.00000   0.00002   2.62529
   R22        2.05040  -0.00008  -0.00033   0.00000  -0.00033   2.05007
   R23        2.62969  -0.00009  -0.00026   0.00000  -0.00026   2.62942
   R24        2.04956  -0.00004  -0.00017   0.00000  -0.00017   2.04939
   R25        2.63219  -0.00001  -0.00019   0.00000  -0.00019   2.63201
   R26        2.05021   0.00000  -0.00001   0.00000  -0.00001   2.05020
   R27        2.62763  -0.00003   0.00004   0.00000   0.00004   2.62767
   R28        2.05027  -0.00002  -0.00005   0.00000  -0.00005   2.05022
   R29        2.04981  -0.00001  -0.00002   0.00000  -0.00002   2.04980
   R30        2.63111   0.00026   0.00211   0.00000   0.00211   2.63323
   R31        2.62777  -0.00075  -0.00297   0.00000  -0.00297   2.62480
   R32        2.04922   0.00013   0.00018   0.00000   0.00018   2.04940
   R33        2.63737  -0.00066  -0.00309   0.00000  -0.00309   2.63427
   R34        3.36389  -0.00038   0.00064   0.00000   0.00064   3.36453
   R35        2.62285   0.00055   0.00265   0.00000   0.00265   2.62550
   R36        2.05082  -0.00029  -0.00078   0.00000  -0.00078   2.05004
   R37        2.63787   0.00007  -0.00170   0.00000  -0.00170   2.63617
   R38        2.05220  -0.00012  -0.00029   0.00000  -0.00029   2.05191
   R39        2.63542   0.00058   0.00313   0.00000   0.00313   2.63855
   R40        2.84410  -0.00014  -0.00050   0.00000  -0.00050   2.84359
   R41        2.05222   0.00004   0.00008   0.00000   0.00008   2.05229
   R42        2.06491  -0.00023  -0.00073   0.00000  -0.00073   2.06419
   R43        2.06922   0.00014   0.00036   0.00000   0.00036   2.06958
   R44        2.06509   0.00020   0.00057   0.00000   0.00057   2.06566
    A1        2.09077   0.00010   0.00056   0.00000   0.00057   2.09133
    A2        2.10407  -0.00002   0.00007   0.00000   0.00007   2.10414
    A3        2.08835  -0.00008  -0.00064   0.00000  -0.00064   2.08770
    A4        2.09434  -0.00007  -0.00030   0.00000  -0.00030   2.09404
    A5        2.09574   0.00002  -0.00002   0.00000  -0.00002   2.09571
    A6        2.09302   0.00005   0.00036   0.00000   0.00036   2.09337
    A7        2.11921   0.00007   0.00009   0.00000   0.00010   2.11931
    A8        2.10723   0.00003   0.00058   0.00000   0.00058   2.10781
    A9        2.05672  -0.00011  -0.00069   0.00000  -0.00069   2.05603
   A10        2.04599   0.00008  -0.00004   0.00000  -0.00004   2.04595
   A11        2.08976  -0.00017  -0.00096   0.00000  -0.00096   2.08880
   A12        2.14624   0.00010   0.00128   0.00000   0.00128   2.14752
   A13        2.13511  -0.00008   0.00061   0.00000   0.00062   2.13573
   A14        2.11423  -0.00102  -0.00231   0.00000  -0.00230   2.11193
   A15        2.03384   0.00110   0.00168   0.00000   0.00168   2.03552
   A16        2.07980  -0.00009  -0.00072   0.00000  -0.00071   2.07909
   A17        2.09958  -0.00028  -0.00157   0.00000  -0.00157   2.09801
   A18        2.10380   0.00037   0.00226   0.00000   0.00226   2.10607
   A19        2.04512  -0.00033  -0.00333   0.00000  -0.00333   2.04179
   A20        2.00234   0.00058   0.00203   0.00000   0.00203   2.00437
   A21        2.04670  -0.00041  -0.00204   0.00000  -0.00204   2.04467
   A22        2.23367  -0.00015   0.00010   0.00000   0.00010   2.23377
   A23        2.20999  -0.00376  -0.00467   0.00000  -0.00467   2.20532
   A24        2.01951   0.00066  -0.00242   0.00000  -0.00242   2.01708
   A25        2.31392  -0.00289  -0.00067   0.00000  -0.00067   2.31326
   A26        1.94966   0.00223   0.00312   0.00000   0.00312   1.95278
   A27        2.11436   0.00006   0.00063   0.00000   0.00063   2.11499
   A28        2.10015  -0.00021  -0.00080   0.00000  -0.00080   2.09935
   A29        2.06849   0.00016   0.00013   0.00000   0.00013   2.06862
   A30        2.10657  -0.00007   0.00005   0.00000   0.00005   2.10662
   A31        2.08820  -0.00006  -0.00065   0.00000  -0.00065   2.08755
   A32        2.08836   0.00012   0.00060   0.00000   0.00060   2.08897
   A33        2.10815  -0.00011  -0.00030   0.00000  -0.00030   2.10785
   A34        2.07915   0.00014   0.00110   0.00000   0.00110   2.08025
   A35        2.09586  -0.00003  -0.00080   0.00000  -0.00080   2.09505
   A36        2.09967  -0.00002  -0.00020   0.00000  -0.00020   2.09947
   A37        2.08797  -0.00000  -0.00004   0.00000  -0.00004   2.08794
   A38        2.09554   0.00003   0.00023   0.00000   0.00023   2.09577
   A39        2.09795  -0.00001   0.00010   0.00000   0.00010   2.09805
   A40        2.08834   0.00002  -0.00005   0.00000  -0.00005   2.08829
   A41        2.09687  -0.00001  -0.00005   0.00000  -0.00005   2.09682
   A42        2.08540   0.00005   0.00022   0.00000   0.00022   2.08563
   A43        2.09803  -0.00001   0.00003   0.00000   0.00003   2.09806
   A44        2.09973  -0.00004  -0.00025   0.00000  -0.00025   2.09948
   A45        2.09427  -0.00019  -0.00068   0.00000  -0.00067   2.09360
   A46        2.09962  -0.00008  -0.00112   0.00000  -0.00111   2.09851
   A47        2.08923   0.00026   0.00169   0.00000   0.00169   2.09093
   A48        2.08060   0.00051   0.00132   0.00000   0.00132   2.08192
   A49        2.15632  -0.00057  -0.00565   0.00000  -0.00565   2.15067
   A50        2.04524   0.00008   0.00432   0.00000   0.00431   2.04955
   A51        2.09731  -0.00016  -0.00024   0.00000  -0.00024   2.09708
   A52        2.09892  -0.00015  -0.00126   0.00000  -0.00126   2.09765
   A53        2.08658   0.00031   0.00159   0.00000   0.00159   2.08817
   A54        2.11746  -0.00029  -0.00090   0.00000  -0.00089   2.11657
   A55        2.07929   0.00008  -0.00014   0.00000  -0.00014   2.07915
   A56        2.08627   0.00021   0.00096   0.00000   0.00095   2.08722
   A57        2.05626   0.00015   0.00068   0.00000   0.00068   2.05695
   A58        2.11227   0.00092   0.00484   0.00000   0.00484   2.11711
   A59        2.11460  -0.00107  -0.00551   0.00000  -0.00551   2.10909
   A60        2.12028  -0.00001  -0.00027   0.00000  -0.00026   2.12002
   A61        2.07650   0.00003   0.00104   0.00000   0.00104   2.07754
   A62        2.08640  -0.00001  -0.00077   0.00000  -0.00077   2.08563
   A63        1.85237  -0.00440  -0.00745   0.00000  -0.00745   1.84493
   A64        1.94269  -0.00039  -0.00056   0.00000  -0.00056   1.94213
   A65        1.93385   0.00005   0.00047   0.00000   0.00047   1.93432
   A66        1.93746   0.00049   0.00101   0.00000   0.00101   1.93847
   A67        1.87945   0.00015   0.00175   0.00000   0.00175   1.88120
   A68        1.88795   0.00015   0.00177   0.00000   0.00177   1.88973
   A69        1.88003  -0.00047  -0.00452   0.00000  -0.00452   1.87551
    D1        0.02130  -0.00002  -0.00145   0.00000  -0.00145   0.01984
    D2       -3.13480   0.00009   0.00174   0.00000   0.00174  -3.13305
    D3       -3.12189  -0.00013  -0.00380   0.00000  -0.00380  -3.12569
    D4        0.00520  -0.00002  -0.00061   0.00000  -0.00061   0.00459
    D5        0.00345  -0.00021  -0.00603   0.00000  -0.00603  -0.00257
    D6       -3.13972  -0.00026  -0.01089   0.00000  -0.01089   3.13257
    D7       -3.13656  -0.00010  -0.00370   0.00000  -0.00370  -3.14026
    D8        0.00345  -0.00016  -0.00856   0.00000  -0.00856  -0.00511
    D9       -0.00923   0.00016   0.00607   0.00000   0.00607  -0.00315
   D10        3.12484   0.00014   0.00477   0.00000   0.00477   3.12961
   D11       -3.13634   0.00005   0.00289   0.00000   0.00289  -3.13345
   D12       -0.00228   0.00003   0.00159   0.00000   0.00159  -0.00069
   D13       -0.02685  -0.00006  -0.00297   0.00000  -0.00296  -0.02981
   D14        3.06363   0.00018   0.00337   0.00000   0.00338   3.06700
   D15        3.12206  -0.00004  -0.00170   0.00000  -0.00170   3.12036
   D16       -0.07065   0.00020   0.00463   0.00000   0.00464  -0.06601
   D17        0.05278  -0.00018  -0.00478   0.00000  -0.00478   0.04800
   D18       -3.09302   0.00026   0.00500   0.00000   0.00500  -3.08802
   D19       -3.03590  -0.00042  -0.01128   0.00000  -0.01128  -3.04719
   D20        0.10148   0.00001  -0.00150   0.00000  -0.00150   0.09999
   D21       -2.75039  -0.00037  -0.00616   0.00000  -0.00616  -2.75655
   D22        0.36101   0.00025  -0.00316   0.00000  -0.00316   0.35785
   D23        0.33702  -0.00011   0.00052   0.00000   0.00052   0.33754
   D24       -2.83476   0.00050   0.00352   0.00000   0.00352  -2.83124
   D25       -0.04176   0.00032   0.00932   0.00000   0.00932  -0.03245
   D26        3.10142   0.00037   0.01421   0.00000   0.01420   3.11562
   D27        3.10385  -0.00010  -0.00006   0.00000  -0.00006   3.10380
   D28       -0.03615  -0.00004   0.00483   0.00000   0.00483  -0.03132
   D29        2.54499  -0.00164   0.01122   0.00000   0.01122   2.55621
   D30       -0.60057  -0.00124   0.02046   0.00000   0.02046  -0.58011
   D31       -0.41544  -0.00043  -0.01913   0.00000  -0.01913  -0.43458
   D32       -3.06866   0.00093  -0.01465   0.00000  -0.01465  -3.08331
   D33        0.08926   0.00070  -0.01779   0.00000  -0.01780   0.07147
   D34        2.25499  -0.00016   0.00927   0.00000   0.00927   2.26426
   D35       -0.86572  -0.00003   0.01173   0.00000   0.01173  -0.85399
   D36       -0.89954  -0.00002   0.01175   0.00000   0.01175  -0.88780
   D37        2.26292   0.00010   0.01421   0.00000   0.01421   2.27713
   D38       -0.89813   0.00207   0.01371   0.00000   0.01371  -0.88442
   D39        2.25930   0.00186   0.01069   0.00000   0.01069   2.26999
   D40       -3.10278   0.00012   0.00313   0.00000   0.00313  -3.09964
   D41        0.02830   0.00010   0.00343   0.00000   0.00343   0.03174
   D42        0.01831   0.00000   0.00070   0.00000   0.00070   0.01901
   D43       -3.13379  -0.00002   0.00100   0.00000   0.00100  -3.13279
   D44        3.10858  -0.00012  -0.00382   0.00000  -0.00382   3.10476
   D45       -0.03997  -0.00011  -0.00490   0.00000  -0.00490  -0.04486
   D46       -0.01268  -0.00000  -0.00143   0.00000  -0.00143  -0.01411
   D47        3.12196   0.00001  -0.00251   0.00000  -0.00251   3.11945
   D48       -0.01291  -0.00001   0.00021   0.00000   0.00021  -0.01270
   D49        3.12826  -0.00001   0.00004   0.00000   0.00004   3.12830
   D50        3.13919   0.00001  -0.00008   0.00000  -0.00008   3.13911
   D51       -0.00282   0.00001  -0.00025   0.00000  -0.00025  -0.00308
   D52        0.00160   0.00001   0.00126   0.00000   0.00126   0.00286
   D53        3.13545   0.00002   0.00098   0.00000   0.00098   3.13643
   D54       -3.13297  -0.00000   0.00233   0.00000   0.00233  -3.13064
   D55        0.00088   0.00001   0.00205   0.00000   0.00205   0.00293
   D56        0.00149   0.00002  -0.00041   0.00000  -0.00041   0.00108
   D57       -3.13350  -0.00000  -0.00021   0.00000  -0.00021  -3.13371
   D58       -3.13968   0.00002  -0.00024   0.00000  -0.00024  -3.13992
   D59        0.00852  -0.00000  -0.00004   0.00000  -0.00004   0.00848
   D60        0.00413  -0.00002  -0.00032   0.00000  -0.00032   0.00381
   D61        3.13910   0.00000  -0.00051   0.00000  -0.00051   3.13859
   D62       -3.12969  -0.00002  -0.00004   0.00000  -0.00004  -3.12973
   D63        0.00529  -0.00001  -0.00024   0.00000  -0.00024   0.00505
   D64       -0.00605  -0.00034  -0.01245   0.00000  -0.01245  -0.01850
   D65       -3.09759  -0.00105  -0.01223   0.00000  -0.01223  -3.10982
   D66       -3.13630   0.00016  -0.00506   0.00000  -0.00506  -3.14135
   D67        0.05534  -0.00055  -0.00484   0.00000  -0.00483   0.05051
   D68        0.01768   0.00007   0.00282   0.00000   0.00282   0.02050
   D69       -3.12707   0.00031   0.00517   0.00000   0.00517  -3.12190
   D70       -3.13519  -0.00043  -0.00457   0.00000  -0.00456  -3.13975
   D71        0.00325  -0.00019  -0.00222   0.00000  -0.00222   0.00103
   D72       -0.00962   0.00029   0.01146   0.00000   0.01146   0.00184
   D73        3.10243   0.00023   0.01526   0.00000   0.01526   3.11769
   D74        3.08508   0.00094   0.01097   0.00000   0.01097   3.09606
   D75       -0.08605   0.00088   0.01477   0.00000   0.01477  -0.07128
   D76       -0.48505   0.00025  -0.03363   0.00000  -0.03363  -0.51868
   D77        2.70565  -0.00046  -0.03334   0.00000  -0.03334   2.67231
   D78        0.01426   0.00001  -0.00079   0.00000  -0.00079   0.01347
   D79        3.13629  -0.00021  -0.00497   0.00000  -0.00497   3.13132
   D80       -3.09799   0.00009  -0.00452   0.00000  -0.00452  -3.10251
   D81        0.02403  -0.00013  -0.00870   0.00000  -0.00870   0.01533
   D82       -0.00294  -0.00028  -0.00872   0.00000  -0.00872  -0.01166
   D83       -3.13406  -0.00029  -0.01021   0.00000  -0.01021   3.13891
   D84       -3.12489  -0.00005  -0.00451   0.00000  -0.00451  -3.12940
   D85        0.02717  -0.00007  -0.00600   0.00000  -0.00600   0.02117
   D86       -0.01305   0.00024   0.00771   0.00000   0.00771  -0.00535
   D87        3.13171  -0.00001   0.00534   0.00000   0.00535   3.13706
   D88        3.11806   0.00026   0.00926   0.00000   0.00926   3.12732
   D89       -0.02036   0.00002   0.00689   0.00000   0.00690  -0.01346
   D90       -0.35027   0.00008   0.05784   0.00000   0.05784  -0.29244
   D91        1.74063   0.00005   0.05998   0.00000   0.05998   1.80062
   D92       -2.45436  -0.00018   0.05528   0.00000   0.05528  -2.39908
   D93        2.80214   0.00006   0.05626   0.00000   0.05626   2.85840
   D94       -1.39014   0.00003   0.05841   0.00000   0.05841  -1.33174
   D95        0.69805  -0.00020   0.05370   0.00000   0.05370   0.75175
         Item               Value     Threshold  Converged?
 Maximum Force            0.004395     0.000450     NO 
 RMS     Force            0.000610     0.000300     NO 
 Maximum Displacement     0.193659     0.001800     NO 
 RMS     Displacement     0.054863     0.001200     NO 
 Predicted change in Energy=-1.067621D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.433849   -2.855045    2.205428
      2          6           0       -2.784000   -2.532897    2.290838
      3          6           0       -3.413102   -1.892096    1.231034
      4          6           0       -2.718206   -1.554661    0.068843
      5          6           0       -1.358537   -1.854187    0.029761
      6          6           0       -0.712099   -2.512963    1.067731
      7          1           0       -0.936815   -3.368452    3.021220
      8          1           0       -3.349188   -2.790824    3.179971
      9          1           0       -4.467537   -1.644939    1.279477
     10          1           0        0.341400   -2.753343    0.998144
     11         53           0       -0.151213   -1.300035   -1.659081
     12          6           0       -3.472584   -0.937343   -1.114486
     13          8           0       -2.903622   -1.064643   -2.227526
     14          8           0       -4.569243   -0.405637   -0.872593
     15          6           0        1.877465   -0.772797   -1.266929
     16          6           0        2.367153   -0.302245   -0.110888
     17          6           0        3.821464    0.064400   -0.125334
     18          6           0        4.260165    1.306618    0.346489
     19          6           0        4.767855   -0.826065   -0.640570
     20          6           0        5.603392    1.655442    0.282774
     21          1           0        3.541814    2.007943    0.757601
     22          6           0        6.114038   -0.479001   -0.699048
     23          1           0        4.442610   -1.799820   -0.990044
     24          6           0        6.536796    0.763559   -0.239903
     25          1           0        5.922628    2.628021    0.642251
     26          1           0        6.833748   -1.186038   -1.098027
     27          1           0        7.586285    1.034416   -0.282291
     28          6           0        0.001923    1.796685    0.136380
     29          6           0        0.138417    0.912785    1.204920
     30          6           0       -0.902691    0.787371    2.123396
     31          6           0       -2.062928    1.536060    1.969709
     32          6           0       -2.222664    2.411789    0.895647
     33          6           0       -1.171343    2.524292   -0.016282
     34          1           0        0.802125    1.906250   -0.587362
     35          1           0       -0.821097    0.087433    2.948198
     36          1           0       -2.867264    1.418132    2.689538
     37          1           0       -1.268919    3.195107   -0.864777
     38         16           0        1.619376   -0.027089    1.510429
     39          6           0       -3.480365    3.220457    0.726641
     40          1           0       -4.294247    2.819278    1.334766
     41          1           0       -3.318177    4.260505    1.028973
     42          1           0       -3.804609    3.229130   -0.317226
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390677   0.000000
     3  C    2.407105   1.389093   0.000000
     4  C    2.811684   2.428690   1.395504   0.000000
     5  C    2.396020   2.757727   2.380279   1.392818   0.000000
     6  C    1.390071   2.406067   2.776250   2.437332   1.388974
     7  H    1.084503   2.154925   3.393581   3.896116   3.379300
     8  H    2.149972   1.084676   2.147126   3.406663   3.842368
     9  H    3.394849   2.155369   1.084097   2.129306   3.357298
    10  H    2.149276   3.389363   3.859051   3.414913   2.153145
    11  I    4.358629   4.904424   4.398094   3.104837   2.148699
    12  C    4.342332   3.823110   2.533093   1.533113   2.572761
    13  O    5.001685   4.752441   3.592477   2.355379   2.847106
    14  O    5.030358   4.209468   2.823379   2.373372   3.636093
    15  C    5.230471   6.122493   5.956740   4.849308   3.650004
    16  C    5.131250   6.105610   6.143267   5.240393   4.038450
    17  C    6.447785   7.497733   7.616204   6.739907   5.526070
    18  C    7.293620   8.254855   8.360217   7.547295   6.454520
    19  C    7.118820   8.278704   8.459751   7.554815   6.248125
    20  C    8.576937   9.587640   9.735573   8.921856   7.800639
    21  H    7.106482   7.936370   7.987822   7.235633   6.281660
    22  C    8.429245   9.609005   9.822854   8.930578   7.632934
    23  H    6.771803   7.970287   8.164185   7.242833   5.890354
    24  C    9.088736  10.205317  10.402722   9.545916   8.322355
    25  H    9.307271  10.254671  10.389128   9.617049   8.572089
    26  H    9.058232  10.285889  10.531903   9.630021   8.296498
    27  H   10.133088  11.264525  11.482210  10.630576   9.404853
    28  C    5.289707   5.581070   5.144684   4.316849   3.897575
    29  C    4.203520   4.646769   4.525630   3.941986   3.358275
    30  C    3.681855   3.819888   3.778627   3.605883   3.401313
    31  C    4.442197   4.144814   3.757774   3.687171   3.969048
    32  C    5.484278   5.168324   4.478064   4.081898   4.437908
    33  C    5.825992   5.787800   5.107423   4.363243   4.382721
    34  H    5.955602   6.391428   5.958368   4.980084   4.380662
    35  H    3.096022   3.339347   3.685876   3.819185   3.546266
    36  H    4.533110   3.971967   3.658249   3.965823   4.478699
    37  H    6.786582   6.712928   5.905047   5.052956   5.128704
    38  S    4.219306   5.126191   5.374211   4.819363   3.794553
    39  C    6.579268   6.002726   5.137815   4.880095   5.544349
    40  H    6.413881   5.642756   4.794186   4.818486   5.671217
    41  H    7.454246   6.930220   6.156650   5.924353   6.498313
    42  H    7.000106   6.406606   5.364453   4.920770   5.651884
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144406   0.000000
     8  H    3.390133   2.485639   0.000000
     9  H    3.860261   4.297693   2.485082   0.000000
    10  H    1.082814   2.470836   4.287448   4.943034   0.000000
    11  I    3.036658   5.176943   5.988816   5.233043   3.068488
    12  C    3.855506   5.426277   4.678993   2.687319   4.723085
    13  O    4.214158   6.060132   5.693791   3.883509   4.877174
    14  O    4.804502   6.093815   4.858078   2.485482   5.755501
    15  C    3.896750   5.748550   7.152989   6.892305   3.378256
    16  C    3.969662   5.488892   7.049775   7.102741   3.367716
    17  C    5.349710   6.657815   8.396165   8.579212   4.616570
    18  C    6.311323   7.484589   9.095048   9.260396   5.680198
    19  C    5.982793   7.239868   9.183855   9.468347   5.098361
    20  C    7.607705   8.689816  10.407291  10.644695   6.902006
    21  H    6.215348   7.354435   8.739677   8.818481   5.741982
    22  C    7.338573   8.479613  10.485416  10.827913   6.432452
    23  H    5.595895   6.891231   8.892875   9.195947   4.656396
    24  C    8.061760   9.141296  11.048160  11.366825   7.230787
    25  H    8.404187   9.416429  11.034966  11.252545   7.761175
    26  H    7.961850   9.061610  11.161039  11.557775   7.000068
    27  H    9.125220  10.146017  12.091496  12.446393   8.274961
    28  C    4.466577   5.990173   6.445047   5.755651   4.643343
    29  C    3.532414   4.773265   5.457191   5.268996   3.677561
    30  C    3.470297   4.251837   4.461522   4.397324   3.917985
    31  C    4.362671   5.140822   4.673449   4.046890   5.012356
    32  C    5.154087   6.291475   5.792614   4.652292   5.767454
    33  C    5.173000   6.633691   6.573393   5.470501   5.583089
    34  H    4.955972   6.623312   7.313597   6.623094   4.943471
    35  H    3.210934   3.458593   3.837880   4.368326   3.636498
    36  H    4.767442   5.171850   4.264749   3.732499   5.527888
    37  H    6.051999   7.634891   7.517903   6.185064   6.437985
    38  S    3.436761   4.470046   5.925557   6.302482   3.054197
    39  C    6.375872   7.426201   6.493961   4.995219   7.096893
    40  H    6.429299   7.239094   5.980900   4.467921   7.256490
    41  H    7.257618   8.236560   7.372176   6.021465   7.911227
    42  H    6.667336   7.930798   6.976937   5.171604   7.396593
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.385209   0.000000
    13  O    2.820336   1.256496   0.000000
    14  O    4.575751   1.242531   2.245980   0.000000
    15  C    2.132439   5.354750   4.885358   6.469185   0.000000
    16  C    3.120041   5.959286   5.730836   6.978859   1.340763
    17  C    4.471714   7.428664   7.135877   8.437019   2.404843
    18  C    5.502473   8.183228   7.972972   9.076146   3.550259
    19  C    5.045715   8.254806   7.837532   9.349438   2.957958
    20  C    6.754340   9.541918   9.277379  10.443438   4.709612
    21  H    5.515571   7.834616   7.739214   8.618129   3.821164
    22  C    6.391332   9.606560   9.165011  10.684942   4.284548
    23  H    4.669112   7.963018   7.485919   9.119815   2.776943
    24  C    7.141564  10.190468   9.819086  11.185321   5.012438
    25  H    7.590605  10.201370   9.988698  11.026204   5.619063
    26  H    7.008385  10.309346   9.803412  11.431887   4.976348
    27  H    8.198420  11.264057  10.873277  12.254757   6.068456
    28  C    3.582849   4.594756   4.713539   5.173375   3.476949
    29  C    3.630835   4.673537   4.994589   5.311907   3.460566
    30  C    4.385101   4.479159   5.134609   4.882911   4.653782
    31  C    4.986603   4.197274   5.008713   4.257990   5.597620
    32  C    4.959354   4.101174   4.722658   4.070749   5.624001
    33  C    4.285433   4.299382   4.557505   4.567656   4.661561
    34  H    3.512506   5.161107   5.024830   5.854722   2.965714
    35  H    4.858069   4.958422   5.696693   5.374957   5.078339
    36  H    5.803090   4.515006   5.508450   4.348752   6.554865
    37  H    4.699626   4.689951   4.761808   4.884420   5.079933
    38  S    3.847229   5.800586   5.958720   6.642371   2.887284
    39  C    6.099981   4.547209   5.236585   4.109960   6.973288
    40  H    6.564800   4.559185   5.450560   3.917669   7.600122
    41  H    6.940814   5.624578   6.255705   5.191724   7.589466
    42  H    5.971702   4.255040   4.785135   3.755614   7.014508
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499886   0.000000
    18  C    2.526089   1.399350   0.000000
    19  C    2.513627   1.397874   2.404240   0.000000
    20  C    3.802729   2.423475   1.389243   2.776430   0.000000
    21  H    2.733326   2.152937   1.084850   3.389641   2.144719
    22  C    3.796883   2.424939   2.778206   1.391432   2.404284
    23  H    2.706136   2.146826   3.386674   1.084488   3.860869
    24  C    4.305636   2.806238   2.412844   2.411761   1.392799
    25  H    4.668520   3.402385   2.144146   3.861326   1.084917
    26  H    4.658971   3.403466   3.863067   2.146337   3.390339
    27  H    5.390304   3.890944   3.395958   3.396072   2.153332
    28  C    3.171902   4.202166   4.291496   5.495141   5.605161
    29  C    2.859181   4.006766   4.228572   5.278364   5.591766
    30  C    4.107452   5.281771   5.484715   6.511357   6.816930
    31  C    5.228180   6.417247   6.532151   7.684582   7.850635
    32  C    5.426372   6.563850   6.599246   7.855636   7.886369
    33  C    4.529814   5.566964   5.578137   6.847533   6.836766
    34  H    2.748416   3.566832   3.631759   4.816160   4.885918
    35  H    4.435627   5.567809   5.837339   6.704484   7.130020
    36  H    6.180712   7.382085   7.503503   8.626766   8.809134
    37  H    5.101062   6.021636   5.966936   7.256909   7.135551
    38  S    1.806530   2.744683   3.179198   3.895905   4.495601
    39  C    6.877815   8.000204   7.982675   9.288527   9.228267
    40  H    7.497204   8.694022   8.743158   9.965550  10.021201
    41  H    7.378411   8.361471   8.162261   9.697654   9.324031
    42  H    7.113637   8.258895   8.317281   9.488746   9.557561
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863037   0.000000
    23  H    4.285412   2.150095   0.000000
    24  C    3.393143   1.390502   3.394000   0.000000
    25  H    2.462941   3.389588   4.945767   2.152119   0.000000
    26  H    4.947899   1.084927   2.471018   2.150694   4.290193
    27  H    4.287992   2.152122   4.291445   1.084707   2.482360
    28  C    3.600191   6.575305   5.824378   6.626726   6.000147
    29  C    3.603135   6.424190   5.540954   6.561176   6.059350
    30  C    4.807163   7.668400   6.705170   7.805876   7.222656
    31  C    5.753696   8.834337   7.887349   8.912597   8.168454
    32  C    5.780256   8.966623   8.106748   8.985225   8.152101
    33  C    4.804098   7.909660   7.152806   7.909841   7.125226
    34  H    3.053713   5.823943   5.210589   5.857723   5.315303
    35  H    5.246147   7.856166   6.839450   8.047341   7.566360
    36  H    6.719862   9.784959   8.793680   9.871496   9.105900
    37  H    5.213887   8.248308   7.588580   8.199516   7.369604
    38  S    2.898944   5.028718   4.167204   5.279186   5.130431
    39  C    7.126159  10.381288   9.535393  10.359250   9.422015
    40  H    7.899066  11.106190  10.152511  11.136294  10.242104
    41  H    7.225452  10.696526  10.051557  10.533716   9.391860
    42  H    7.524393  10.596018   9.682957  10.631542   9.792909
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482369   0.000000
    28  C    7.556072   7.634061   0.000000
    29  C    7.384855   7.595876   1.393444   0.000000
    30  C    8.609552   8.826724   2.405259   1.393998   0.000000
    31  C    9.796513   9.921213   2.773559   2.412321   1.389355
    32  C    9.946743   9.974978   2.429738   2.813781   2.426609
    33  C    8.889219   8.887437   1.388982   2.409100   2.768987
    34  H    6.797316   6.846750   1.084495   2.154009   3.392122
    35  H    8.751589   9.056318   3.391935   2.154272   1.084836
    36  H   10.734849  10.874543   3.859295   3.390219   2.139609
    37  H    9.214231   9.133592   2.138443   3.387216   3.854930
    38  S    5.944483   6.320177   2.798270   1.780432   2.720274
    39  C   11.363430  11.325522   3.808131   4.318527   3.809886
    40  H   12.074490  12.122197   4.575905   4.827016   4.031531
    41  H   11.715398  11.447024   4.229680   4.815208   4.369782
    42  H   11.544610  11.600451   4.092352   4.819734   4.509984
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.395000   0.000000
    33  C    2.390750   1.396262   0.000000
    34  H    3.858002   3.406499   2.145387   0.000000
    35  H    2.144320   3.402938   3.853452   4.294546   0.000000
    36  H    1.085826   2.149630   3.379527   4.943759   2.454479
    37  H    3.378934   2.149955   1.086028   2.455063   4.939327
    38  S    4.026629   4.592097   4.077806   2.967562   2.834819
    39  C    2.528148   1.504765   2.523521   4.668347   4.671494
    40  H    2.651148   2.156462   3.415388   5.522790   4.704138
    41  H    3.143760   2.153061   2.952268   5.013177   5.228132
    42  H    3.336167   2.154451   2.742527   4.800520   5.425367
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283165   0.000000
    38  S    4.858899   4.936232   0.000000
    39  C    2.734453   2.724655   6.096575   0.000000
    40  H    2.415554   3.759235   6.565333   1.092321   0.000000
    41  H    3.322632   2.986774   6.557033   1.095175   1.767302
    42  H    3.633038   2.594358   6.585051   1.093101   1.771102
                   41         42
    41  H    0.000000
    42  H    1.764257   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.877232   -1.003333    3.072330
      2          6           0       -3.191624   -0.598801    2.865671
      3          6           0       -3.701933   -0.529737    1.575558
      4          6           0       -2.921162   -0.855729    0.465802
      5          6           0       -1.597347   -1.218298    0.702443
      6          6           0       -1.070510   -1.314819    1.983995
      7          1           0       -1.473702   -1.074739    4.076427
      8          1           0       -3.822284   -0.347138    3.711517
      9          1           0       -4.727985   -0.226692    1.400493
     10          1           0       -0.043686   -1.622406    2.137318
     11         53           0       -0.260145   -1.648879   -0.923411
     12          6           0       -3.552259   -0.860489   -0.931384
     13          8           0       -2.944854   -1.557099   -1.782604
     14          8           0       -4.601703   -0.212457   -1.081738
     15          6           0        1.788991   -1.122597   -0.656264
     16          6           0        2.265529   -0.172386    0.160837
     17          6           0        3.747847    0.048688    0.101527
     18          6           0        4.283207    1.331819   -0.057039
     19          6           0        4.625955   -1.036364    0.176632
     20          6           0        5.655768    1.519882   -0.160493
     21          1           0        3.618211    2.187370   -0.109117
     22          6           0        6.001025   -0.847415    0.078851
     23          1           0        4.223831   -2.033244    0.320306
     24          6           0        6.521193    0.430715   -0.092332
     25          1           0        6.051316    2.521066   -0.295464
     26          1           0        6.666216   -1.701989    0.144371
     27          1           0        7.593074    0.579853   -0.165925
     28          6           0        0.109372    1.914424   -0.867352
     29          6           0        0.105681    1.669342    0.504365
     30          6           0       -0.986388    2.079649    1.267427
     31          6           0       -2.058298    2.723685    0.662006
     32          6           0       -2.078243    2.960381   -0.712622
     33          6           0       -0.977614    2.541501   -1.462757
     34          1           0        0.950912    1.601658   -1.475726
     35          1           0       -1.014598    1.876631    2.332723
     36          1           0       -2.904579    3.027519    1.270701
     37          1           0       -0.967001    2.708529   -2.535811
     38         16           0        1.470102    0.915101    1.364257
     39          6           0       -3.240365    3.654800   -1.369564
     40          1           0       -4.118581    3.658447   -0.720035
     41          1           0       -2.991471    4.695808   -1.601432
     42          1           0       -3.510731    3.165236   -2.308766
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2627103           0.1132227           0.1011780
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3361.6295820153 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3361.5925414295 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3361.5871251917 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.18D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  9.01D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999749   -0.022367   -0.001030    0.000893 Ang=  -2.57 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37764912.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2289.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.07D-15 for   2505    115.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.44D-15 for   3521.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.97D-15 for   2624   2532.
 Error on total polarization charges =  0.06434
 SCF Done:  E(RwB97XD) =  -8316.25187234     A.U. after   16 cycles
            NFock= 16  Conv=0.50D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000015188    0.000030271    0.000021735
      2        6          -0.000020478    0.000026897    0.000035931
      3        6           0.000013726   -0.000072046   -0.000012099
      4        6           0.000099845    0.000175912    0.000092528
      5        6           0.000019265   -0.000082893   -0.000115613
      6        6          -0.000256948   -0.000074260   -0.000031887
      7        1          -0.000002817   -0.000023580   -0.000009739
      8        1          -0.000005037   -0.000000029    0.000009223
      9        1          -0.000006851    0.000010432   -0.000028118
     10        1           0.000022909    0.000055254    0.000071092
     11       53           0.000133526    0.000009869    0.000223557
     12        6           0.000004189   -0.000186073   -0.000170793
     13        8          -0.000127263    0.000115098    0.000105805
     14        8           0.000014081   -0.000033231    0.000019000
     15        6          -0.000078719   -0.000033570   -0.000104364
     16        6           0.000062305    0.000357774    0.000121646
     17        6           0.000020730   -0.000045319   -0.000017914
     18        6          -0.000008766    0.000011817   -0.000047464
     19        6          -0.000036982   -0.000040154    0.000008812
     20        6          -0.000013672   -0.000011379   -0.000043299
     21        1           0.000003166   -0.000014225   -0.000002146
     22        6          -0.000015569   -0.000020465    0.000026933
     23        1          -0.000026517    0.000019011   -0.000020376
     24        6          -0.000001024    0.000033512   -0.000001966
     25        1           0.000008465    0.000002995    0.000004486
     26        1           0.000006090    0.000011040   -0.000006514
     27        1          -0.000000426    0.000004496   -0.000002868
     28        6          -0.000067545    0.000366746   -0.000008661
     29        6           0.000066634    0.000134865   -0.000058968
     30        6           0.000136053   -0.000340286   -0.000139903
     31        6          -0.000100112    0.000241206   -0.000053721
     32        6          -0.000105630   -0.000238370    0.000384047
     33        6           0.000153516   -0.000036920   -0.000099624
     34        1           0.000024761   -0.000057593   -0.000033163
     35        1           0.000049730    0.000086767    0.000078855
     36        1           0.000025017   -0.000036595   -0.000040175
     37        1          -0.000029516    0.000001590   -0.000004326
     38       16          -0.000064539   -0.000367474    0.000090340
     39        6           0.000041284   -0.000145309   -0.000130860
     40        1           0.000081658   -0.000029511    0.000006856
     41        1           0.000011244    0.000036300   -0.000056887
     42        1          -0.000044971    0.000157429   -0.000059399
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000384047 RMS     0.000105887

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001076732 RMS     0.000130520
 Search for a local minimum.
 Step number  77 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   51   57   58
                                                     60   61   63   65   67
                                                     66   68   64   69   70
                                                     71   72   73   74   75
                                                     76   77
 DE= -1.41D-04 DEPred=-1.07D-04 R= 1.32D+00
 TightC=F SS=  1.41D+00  RLast= 1.65D-01 DXNew= 8.4090D-02 4.9370D-01
 Trust test= 1.32D+00 RLast= 1.65D-01 DXMaxT set to 8.41D-02
 ITU=  1 -1 -1  1  1 -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1
 ITU=  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0
 ITU=  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0
 ITU=  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00008   0.00343   0.00427   0.00708   0.01058
     Eigenvalues ---    0.01286   0.01515   0.01535   0.01651   0.01734
     Eigenvalues ---    0.01762   0.01799   0.01849   0.01891   0.02007
     Eigenvalues ---    0.02153   0.02172   0.02253   0.02369   0.02399
     Eigenvalues ---    0.02432   0.02498   0.02545   0.02564   0.02686
     Eigenvalues ---    0.02701   0.02750   0.02832   0.02878   0.02899
     Eigenvalues ---    0.02945   0.03014   0.03591   0.05015   0.05697
     Eigenvalues ---    0.05743   0.07304   0.09894   0.10548   0.10694
     Eigenvalues ---    0.11018   0.11169   0.11230   0.11397   0.11568
     Eigenvalues ---    0.11725   0.11817   0.12122   0.12230   0.12245
     Eigenvalues ---    0.12319   0.12433   0.12497   0.12579   0.13805
     Eigenvalues ---    0.14036   0.15571   0.16648   0.16924   0.17742
     Eigenvalues ---    0.18050   0.18684   0.18698   0.18807   0.19237
     Eigenvalues ---    0.19361   0.19466   0.19498   0.19979   0.20233
     Eigenvalues ---    0.20876   0.21494   0.23295   0.24415   0.25610
     Eigenvalues ---    0.27738   0.28084   0.29108   0.30125   0.31547
     Eigenvalues ---    0.32400   0.32834   0.33498   0.34069   0.34724
     Eigenvalues ---    0.35719   0.36032   0.36044   0.36088   0.36109
     Eigenvalues ---    0.36170   0.36253   0.36277   0.36324   0.36405
     Eigenvalues ---    0.36507   0.36533   0.36851   0.39441   0.40378
     Eigenvalues ---    0.42005   0.42289   0.42565   0.42674   0.42883
     Eigenvalues ---    0.46596   0.47344   0.47654   0.47757   0.47796
     Eigenvalues ---    0.48037   0.49014   0.51531   0.51713   0.52080
     Eigenvalues ---    0.55071   0.58860   0.75487   0.82065   2.73517
 Eigenvalue     1 is   8.04D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42052  -0.41697  -0.40658  -0.40100  -0.39745
                          D93       D76       D77       D31       D89
   1                   -0.38706   0.06736   0.05391   0.03770  -0.02536
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    77   76   75   74   73   72   71   70   69
 RFO step:  Lambda=-3.67990007D-05.
 DIIS inversion failure, remove point   9.
 RFO-DIIS uses    8 points instead of    9
 DidBck=T Rises=F RFO-DIIS coefs:    0.65284   -0.07997    0.87187    0.50937   -0.87403
                  RFO-DIIS coefs:   -0.01636    0.27390   -0.33762    0.00000
 Iteration  1 RMS(Cart)=  0.03855293 RMS(Int)=  0.00030608
 Iteration  2 RMS(Cart)=  0.00066405 RMS(Int)=  0.00000350
 Iteration  3 RMS(Cart)=  0.00000021 RMS(Int)=  0.00000350
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62800  -0.00005  -0.00014   0.00010  -0.00004   2.62796
    R2        2.62685   0.00001   0.00005   0.00014   0.00019   2.62705
    R3        2.04941   0.00000  -0.00001  -0.00001  -0.00001   2.04940
    R4        2.62500  -0.00005  -0.00002   0.00002  -0.00000   2.62500
    R5        2.04974   0.00001   0.00002   0.00001   0.00003   2.04977
    R6        2.63712   0.00001  -0.00000  -0.00003  -0.00003   2.63709
    R7        2.04865   0.00001  -0.00000  -0.00000  -0.00001   2.04864
    R8        2.63204   0.00009   0.00006  -0.00008  -0.00003   2.63201
    R9        2.89716   0.00005   0.00042  -0.00000   0.00042   2.89759
   R10        2.62478  -0.00000  -0.00004   0.00013   0.00009   2.62487
   R11        4.06045   0.00012   0.00013   0.00032   0.00045   4.06090
   R12        2.04622   0.00001   0.00016   0.00002   0.00018   2.04640
   R13        4.02973   0.00007   0.00314  -0.00122   0.00192   4.03165
   R14        2.37443  -0.00016  -0.00033  -0.00006  -0.00039   2.37404
   R15        2.34804  -0.00002   0.00017  -0.00023  -0.00006   2.34799
   R16        2.53367   0.00002   0.00029  -0.00007   0.00021   2.53389
   R17        2.83437  -0.00007  -0.00050  -0.00030  -0.00080   2.83357
   R18        3.41385  -0.00021  -0.00032   0.00009  -0.00023   3.41362
   R19        2.64439  -0.00003   0.00000  -0.00015  -0.00015   2.64424
   R20        2.64160  -0.00004  -0.00000   0.00004   0.00004   2.64164
   R21        2.62529  -0.00002  -0.00003   0.00002  -0.00000   2.62529
   R22        2.05007  -0.00001  -0.00004   0.00000  -0.00003   2.05003
   R23        2.62942   0.00001   0.00002  -0.00004  -0.00001   2.62941
   R24        2.04939  -0.00000  -0.00001   0.00000  -0.00001   2.04937
   R25        2.63201  -0.00002  -0.00003   0.00004   0.00002   2.63203
   R26        2.05020   0.00001   0.00003  -0.00002   0.00001   2.05021
   R27        2.62767   0.00002   0.00004  -0.00003   0.00002   2.62768
   R28        2.05022  -0.00000  -0.00001   0.00001   0.00001   2.05022
   R29        2.04980   0.00000  -0.00000  -0.00001  -0.00001   2.04979
   R30        2.63323   0.00013   0.00078   0.00017   0.00094   2.63417
   R31        2.62480  -0.00019  -0.00098  -0.00026  -0.00124   2.62356
   R32        2.04940   0.00003   0.00012   0.00001   0.00013   2.04953
   R33        2.63427  -0.00011  -0.00088  -0.00021  -0.00109   2.63318
   R34        3.36453  -0.00009   0.00114   0.00018   0.00132   3.36585
   R35        2.62550   0.00014   0.00085   0.00025   0.00110   2.62660
   R36        2.05004   0.00001  -0.00001  -0.00005  -0.00007   2.04998
   R37        2.63617  -0.00011  -0.00091  -0.00026  -0.00117   2.63500
   R38        2.05191  -0.00004  -0.00005  -0.00003  -0.00009   2.05183
   R39        2.63855   0.00007   0.00091   0.00034   0.00125   2.63981
   R40        2.84359  -0.00004  -0.00012   0.00010  -0.00002   2.84357
   R41        2.05229   0.00001   0.00000   0.00004   0.00004   2.05233
   R42        2.06419  -0.00004   0.00001  -0.00018  -0.00017   2.06402
   R43        2.06958   0.00002  -0.00029   0.00016  -0.00013   2.06945
   R44        2.06566   0.00007   0.00039  -0.00003   0.00035   2.06601
    A1        2.09133   0.00001  -0.00015   0.00017   0.00002   2.09135
    A2        2.10414  -0.00000   0.00013  -0.00001   0.00013   2.10427
    A3        2.08770  -0.00001   0.00002  -0.00016  -0.00015   2.08756
    A4        2.09404  -0.00007  -0.00025   0.00005  -0.00019   2.09385
    A5        2.09571   0.00003   0.00016  -0.00008   0.00008   2.09579
    A6        2.09337   0.00003   0.00009   0.00003   0.00011   2.09349
    A7        2.11931   0.00007   0.00044  -0.00023   0.00021   2.11951
    A8        2.10781  -0.00000   0.00014   0.00008   0.00022   2.10803
    A9        2.05603  -0.00007  -0.00058   0.00016  -0.00042   2.05561
   A10        2.04595   0.00004  -0.00014   0.00024   0.00011   2.04605
   A11        2.08880  -0.00026  -0.00068   0.00023  -0.00043   2.08837
   A12        2.14752   0.00022   0.00080  -0.00048   0.00034   2.14786
   A13        2.13573  -0.00017  -0.00030   0.00009  -0.00021   2.13551
   A14        2.11193  -0.00001   0.00029  -0.00091  -0.00062   2.11130
   A15        2.03552   0.00018   0.00002   0.00080   0.00082   2.03634
   A16        2.07909   0.00012   0.00044  -0.00029   0.00015   2.07924
   A17        2.09801  -0.00010  -0.00025  -0.00018  -0.00043   2.09759
   A18        2.10607  -0.00002  -0.00022   0.00048   0.00026   2.10633
   A19        2.04179   0.00108   0.00241  -0.00091   0.00150   2.04329
   A20        2.00437   0.00019   0.00043  -0.00002   0.00040   2.00477
   A21        2.04467  -0.00013  -0.00019   0.00029   0.00011   2.04477
   A22        2.23377  -0.00006  -0.00021  -0.00026  -0.00047   2.23330
   A23        2.20532   0.00031  -0.00351  -0.00017  -0.00368   2.20164
   A24        2.01708  -0.00010  -0.00032  -0.00002  -0.00033   2.01675
   A25        2.31326  -0.00031  -0.00370  -0.00102  -0.00472   2.30854
   A26        1.95278   0.00041   0.00406   0.00103   0.00509   1.95787
   A27        2.11499   0.00002  -0.00011   0.00016   0.00005   2.11504
   A28        2.09935  -0.00006  -0.00001  -0.00019  -0.00020   2.09914
   A29        2.06862   0.00004   0.00008   0.00002   0.00010   2.06872
   A30        2.10662  -0.00001  -0.00004  -0.00003  -0.00006   2.10656
   A31        2.08755  -0.00000   0.00001  -0.00010  -0.00009   2.08746
   A32        2.08897   0.00001   0.00002   0.00013   0.00015   2.08911
   A33        2.10785  -0.00003  -0.00007   0.00003  -0.00004   2.10781
   A34        2.08025  -0.00001   0.00003  -0.00002   0.00001   2.08027
   A35        2.09505   0.00004   0.00003  -0.00001   0.00002   2.09508
   A36        2.09947  -0.00000  -0.00001   0.00002   0.00001   2.09949
   A37        2.08794   0.00001   0.00002   0.00003   0.00005   2.08799
   A38        2.09577  -0.00000  -0.00001  -0.00005  -0.00006   2.09571
   A39        2.09805   0.00000  -0.00001  -0.00003  -0.00005   2.09800
   A40        2.08829   0.00001   0.00009  -0.00002   0.00007   2.08836
   A41        2.09682  -0.00001  -0.00007   0.00005  -0.00002   2.09680
   A42        2.08563  -0.00000   0.00004  -0.00001   0.00003   2.08565
   A43        2.09806  -0.00000  -0.00002   0.00001  -0.00001   2.09805
   A44        2.09948   0.00001  -0.00002   0.00000  -0.00001   2.09946
   A45        2.09360  -0.00004  -0.00004  -0.00005  -0.00009   2.09351
   A46        2.09851  -0.00002  -0.00044  -0.00006  -0.00050   2.09801
   A47        2.09093   0.00005   0.00041   0.00011   0.00053   2.09145
   A48        2.08192   0.00009   0.00035  -0.00032   0.00003   2.08196
   A49        2.15067  -0.00003  -0.00326   0.00117  -0.00209   2.14857
   A50        2.04955  -0.00006   0.00298  -0.00085   0.00213   2.05168
   A51        2.09708  -0.00008  -0.00022   0.00045   0.00024   2.09732
   A52        2.09765   0.00004   0.00057  -0.00072  -0.00014   2.09751
   A53        2.08817   0.00004  -0.00034   0.00023  -0.00010   2.08807
   A54        2.11657  -0.00003  -0.00030  -0.00016  -0.00045   2.11612
   A55        2.07915  -0.00000  -0.00001  -0.00002  -0.00002   2.07913
   A56        2.08722   0.00004   0.00025   0.00019   0.00045   2.08767
   A57        2.05695   0.00008   0.00055  -0.00024   0.00031   2.05726
   A58        2.11711   0.00018   0.00033   0.00173   0.00206   2.11917
   A59        2.10909  -0.00026  -0.00086  -0.00150  -0.00236   2.10673
   A60        2.12002  -0.00002  -0.00044   0.00034  -0.00009   2.11992
   A61        2.07754   0.00004   0.00060  -0.00002   0.00057   2.07811
   A62        2.08563  -0.00002  -0.00016  -0.00032  -0.00048   2.08515
   A63        1.84493  -0.00099  -0.00663  -0.00080  -0.00743   1.83750
   A64        1.94213  -0.00012  -0.00027  -0.00016  -0.00042   1.94170
   A65        1.93432  -0.00002  -0.00006   0.00038   0.00032   1.93464
   A66        1.93847   0.00018   0.00076  -0.00008   0.00068   1.93915
   A67        1.88120   0.00005   0.00098  -0.00003   0.00095   1.88214
   A68        1.88973   0.00002   0.00014   0.00027   0.00042   1.89014
   A69        1.87551  -0.00012  -0.00159  -0.00039  -0.00198   1.87352
    D1        0.01984   0.00000  -0.00059   0.00069   0.00010   0.01994
    D2       -3.13305  -0.00001  -0.00039   0.00023  -0.00016  -3.13321
    D3       -3.12569   0.00002  -0.00024  -0.00011  -0.00035  -3.12604
    D4        0.00459   0.00000  -0.00004  -0.00056  -0.00060   0.00399
    D5       -0.00257   0.00002   0.00058  -0.00119  -0.00061  -0.00318
    D6        3.13257  -0.00002  -0.00142  -0.00045  -0.00187   3.13070
    D7       -3.14026   0.00000   0.00024  -0.00040  -0.00017  -3.14043
    D8       -0.00511  -0.00004  -0.00176   0.00034  -0.00143  -0.00654
    D9       -0.00315  -0.00002  -0.00041  -0.00030  -0.00071  -0.00386
   D10        3.12961  -0.00002   0.00032   0.00033   0.00065   3.13025
   D11       -3.13345  -0.00001  -0.00061   0.00016  -0.00045  -3.13391
   D12       -0.00069  -0.00000   0.00011   0.00079   0.00090   0.00021
   D13       -0.02981   0.00002   0.00136   0.00040   0.00176  -0.02805
   D14        3.06700  -0.00003   0.00219   0.00005   0.00223   3.06923
   D15        3.12036   0.00002   0.00065  -0.00021   0.00045   3.12081
   D16       -0.06601  -0.00003   0.00149  -0.00056   0.00092  -0.06509
   D17        0.04800  -0.00001  -0.00139  -0.00094  -0.00232   0.04567
   D18       -3.08802  -0.00005  -0.00193   0.00274   0.00080  -3.08721
   D19       -3.04719   0.00006  -0.00219  -0.00059  -0.00279  -3.04998
   D20        0.09999   0.00002  -0.00273   0.00308   0.00034   0.10033
   D21       -2.75655  -0.00003  -0.00613  -0.00087  -0.00700  -2.76354
   D22        0.35785   0.00001  -0.00504  -0.00049  -0.00554   0.35231
   D23        0.33754  -0.00009  -0.00529  -0.00122  -0.00651   0.33104
   D24       -2.83124  -0.00005  -0.00420  -0.00085  -0.00505  -2.83629
   D25       -0.03245  -0.00002   0.00043   0.00135   0.00178  -0.03067
   D26        3.11562   0.00003   0.00243   0.00061   0.00305   3.11867
   D27        3.10380   0.00002   0.00095  -0.00217  -0.00123   3.10257
   D28       -0.03132   0.00006   0.00295  -0.00291   0.00004  -0.03128
   D29        2.55621   0.00014   0.00643  -0.00093   0.00549   2.56170
   D30       -0.58011   0.00010   0.00591   0.00254   0.00845  -0.57166
   D31       -0.43458   0.00007  -0.01043   0.00068  -0.00976  -0.44433
   D32       -3.08331  -0.00005   0.00224  -0.00054   0.00170  -3.08161
   D33        0.07147  -0.00001  -0.00333   0.00036  -0.00298   0.06849
   D34        2.26426  -0.00003  -0.00314  -0.00223  -0.00537   2.25889
   D35       -0.85399   0.00002  -0.00114  -0.00157  -0.00270  -0.85669
   D36       -0.88780  -0.00007   0.00127  -0.00297  -0.00170  -0.88950
   D37        2.27713  -0.00002   0.00327  -0.00230   0.00097   2.27810
   D38       -0.88442  -0.00022  -0.00711  -0.00233  -0.00944  -0.89385
   D39        2.26999  -0.00018  -0.01251  -0.00145  -0.01396   2.25603
   D40       -3.09964   0.00005   0.00219   0.00088   0.00308  -3.09657
   D41        0.03174   0.00004   0.00203   0.00052   0.00255   0.03429
   D42        0.01901  -0.00000   0.00022   0.00023   0.00045   0.01946
   D43       -3.13279  -0.00001   0.00006  -0.00014  -0.00008  -3.13287
   D44        3.10476  -0.00004  -0.00194  -0.00070  -0.00264   3.10212
   D45       -0.04486  -0.00002  -0.00170  -0.00068  -0.00238  -0.04724
   D46       -0.01411   0.00001   0.00001  -0.00005  -0.00004  -0.01415
   D47        3.11945   0.00003   0.00026  -0.00003   0.00023   3.11968
   D48       -0.01270  -0.00000  -0.00017  -0.00028  -0.00046  -0.01316
   D49        3.12830  -0.00000  -0.00017  -0.00028  -0.00045   3.12785
   D50        3.13911   0.00001  -0.00002   0.00008   0.00007   3.13918
   D51       -0.00308   0.00001  -0.00001   0.00009   0.00008  -0.00300
   D52        0.00286  -0.00001  -0.00029  -0.00007  -0.00036   0.00250
   D53        3.13643   0.00001   0.00024  -0.00022   0.00001   3.13645
   D54       -3.13064  -0.00003  -0.00054  -0.00009  -0.00063  -3.13127
   D55        0.00293  -0.00001  -0.00002  -0.00024  -0.00025   0.00268
   D56        0.00108   0.00000  -0.00010   0.00016   0.00005   0.00113
   D57       -3.13371  -0.00000  -0.00006   0.00005  -0.00001  -3.13372
   D58       -3.13992   0.00000  -0.00011   0.00015   0.00004  -3.13987
   D59        0.00848  -0.00000  -0.00006   0.00004  -0.00002   0.00846
   D60        0.00381   0.00001   0.00033   0.00002   0.00035   0.00416
   D61        3.13859   0.00001   0.00028   0.00013   0.00041   3.13900
   D62       -3.12973  -0.00001  -0.00019   0.00017  -0.00002  -3.12975
   D63        0.00505  -0.00001  -0.00024   0.00028   0.00004   0.00509
   D64       -0.01850  -0.00004  -0.00221  -0.00094  -0.00315  -0.02165
   D65       -3.10982  -0.00012  -0.00394  -0.00096  -0.00490  -3.11472
   D66       -3.14135   0.00004   0.00110  -0.00100   0.00010  -3.14125
   D67        0.05051  -0.00004  -0.00063  -0.00102  -0.00165   0.04886
   D68        0.02050   0.00002   0.00070  -0.00082  -0.00011   0.02038
   D69       -3.12190   0.00005   0.00067  -0.00008   0.00059  -3.12132
   D70       -3.13975  -0.00006  -0.00261  -0.00076  -0.00336   3.14007
   D71        0.00103  -0.00003  -0.00264  -0.00003  -0.00267  -0.00163
   D72        0.00184   0.00002   0.00093   0.00230   0.00323   0.00507
   D73        3.11769   0.00005   0.00273   0.00057   0.00330   3.12099
   D74        3.09606   0.00010   0.00240   0.00237   0.00476   3.10082
   D75       -0.07128   0.00012   0.00420   0.00064   0.00483  -0.06645
   D76       -0.51868  -0.00015  -0.02529  -0.00011  -0.02540  -0.54408
   D77        2.67231  -0.00023  -0.02693  -0.00014  -0.02707   2.64524
   D78        0.01347   0.00002   0.00190  -0.00194  -0.00004   0.01344
   D79        3.13132  -0.00002  -0.00013  -0.00117  -0.00129   3.13003
   D80       -3.10251  -0.00000   0.00010  -0.00020  -0.00011  -3.10262
   D81        0.01533  -0.00005  -0.00193   0.00057  -0.00136   0.01397
   D82       -0.01166  -0.00004  -0.00335   0.00019  -0.00316  -0.01481
   D83        3.13891  -0.00004  -0.00703   0.00186  -0.00518   3.13373
   D84       -3.12940  -0.00000  -0.00130  -0.00058  -0.00189  -3.13129
   D85        0.02117   0.00000  -0.00499   0.00109  -0.00391   0.01726
   D86       -0.00535   0.00003   0.00205   0.00119   0.00324  -0.00211
   D87        3.13706  -0.00000   0.00208   0.00046   0.00253   3.13959
   D88        3.12732   0.00003   0.00572  -0.00045   0.00526   3.13258
   D89       -0.01346  -0.00000   0.00575  -0.00119   0.00456  -0.00890
   D90       -0.29244   0.00002   0.04217  -0.00112   0.04105  -0.25139
   D91        1.80062  -0.00001   0.04319  -0.00101   0.04218   1.84280
   D92       -2.39908  -0.00005   0.04164  -0.00130   0.04034  -2.35874
   D93        2.85840   0.00002   0.03837   0.00059   0.03896   2.89736
   D94       -1.33174  -0.00001   0.03939   0.00071   0.04009  -1.29165
   D95        0.75175  -0.00005   0.03784   0.00041   0.03825   0.79000
         Item               Value     Threshold  Converged?
 Maximum Force            0.001077     0.000450     NO 
 RMS     Force            0.000131     0.000300     YES
 Maximum Displacement     0.134476     0.001800     NO 
 RMS     Displacement     0.038715     0.001200     NO 
 Predicted change in Energy=-1.211769D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.422269   -2.894509    2.209293
      2          6           0       -2.773464   -2.580096    2.305945
      3          6           0       -3.411395   -1.930110    1.257070
      4          6           0       -2.724509   -1.574952    0.095418
      5          6           0       -1.363915   -1.868386    0.044641
      6          6           0       -0.708488   -2.535483    1.071664
      7          1           0       -0.917970   -3.414627    3.016320
      8          1           0       -3.332525   -2.851356    3.195001
      9          1           0       -4.466583   -1.688062    1.314081
     10          1           0        0.346246   -2.768486    0.994595
     11         53           0       -0.169308   -1.285688   -1.643940
     12          6           0       -3.488653   -0.944903   -1.075156
     13          8           0       -2.922852   -1.048188   -2.192053
     14          8           0       -4.588539   -0.425949   -0.820699
     15          6           0        1.863749   -0.764223   -1.261336
     16          6           0        2.357408   -0.302973   -0.103106
     17          6           0        3.810921    0.064976   -0.120418
     18          6           0        4.249819    1.306006    0.354114
     19          6           0        4.756138   -0.821825   -0.644116
     20          6           0        5.592017    1.657621    0.284392
     21          1           0        3.532281    2.004342    0.771636
     22          6           0        6.101392   -0.472184   -0.708186
     23          1           0        4.430705   -1.794641   -0.996002
     24          6           0        6.524261    0.769466   -0.246661
     25          1           0        5.911426    2.629458    0.645734
     26          1           0        6.820298   -1.176316   -1.113708
     27          1           0        7.572982    1.042504   -0.293744
     28          6           0        0.035492    1.834651    0.159398
     29          6           0        0.138543    0.919592    1.205880
     30          6           0       -0.926567    0.775395    2.092654
     31          6           0       -2.079905    1.533475    1.928200
     32          6           0       -2.207266    2.437068    0.873874
     33          6           0       -1.129792    2.571217   -0.005018
     34          1           0        0.855348    1.958739   -0.539688
     35          1           0       -0.869503    0.053953    2.900774
     36          1           0       -2.903764    1.399667    2.622656
     37          1           0       -1.201778    3.266268   -0.836417
     38         16           0        1.606550   -0.039366    1.518572
     39          6           0       -3.457975    3.252443    0.686325
     40          1           0       -4.279717    2.861518    1.290381
     41          1           0       -3.291732    4.294229    0.980091
     42          1           0       -3.772748    3.255290   -0.360665
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390656   0.000000
     3  C    2.406951   1.389092   0.000000
     4  C    2.811677   2.428814   1.395487   0.000000
     5  C    2.396258   2.758052   2.380329   1.392802   0.000000
     6  C    1.390173   2.406151   2.776069   2.437216   1.389021
     7  H    1.084497   2.154978   3.393511   3.896108   3.379438
     8  H    2.150014   1.084690   2.147206   3.406803   3.842710
     9  H    3.394814   2.155498   1.084094   2.129026   3.357162
    10  H    2.149190   3.389353   3.858967   3.415052   2.153426
    11  I    4.359543   4.904967   4.397984   3.104527   2.148936
    12  C    4.342638   3.823243   2.532958   1.533336   2.573184
    13  O    5.003248   4.754055   3.593454   2.355705   2.847070
    14  O    5.029901   4.208413   2.822285   2.373623   3.636982
    15  C    5.232714   6.125898   5.960604   4.852852   3.652748
    16  C    5.133148   6.108572   6.146279   5.242445   4.039875
    17  C    6.447666   7.499185   7.618379   6.741498   5.526669
    18  C    7.297849   8.260625   8.365523   7.550370   6.456511
    19  C    7.114118   8.275825   8.458806   7.554746   6.246977
    20  C    8.580638   9.593028   9.740603   8.924676   7.802256
    21  H    7.114293   7.945664   7.995636   7.239892   6.284845
    22  C    8.425249   9.606838   9.822468   8.930756   7.631968
    23  H    6.763204   7.963657   8.160466   7.241308   5.887783
    24  C    9.088662  10.207010  10.405104   9.547411   8.322646
    25  H    9.313539  10.262702  10.396076   9.620774   8.574526
    26  H    9.051764  10.281288  10.529783   9.629342   8.294701
    27  H   10.133105  11.266346  11.484686  10.632067   9.405101
    28  C    5.356500   5.655783   5.221048   4.387151   3.960302
    29  C    4.241503   4.683774   4.552525   3.956380   3.373230
    30  C    3.705067   3.836122   3.767271   3.570109   3.372715
    31  C    4.485370   4.188696   3.770902   3.665640   3.953870
    32  C    5.552051   5.248174   4.546318   4.119446   4.464952
    33  C    5.904480   5.880325   5.201973   4.443414   4.446049
    34  H    6.024819   6.470464   6.046203   5.070079   4.462449
    35  H    3.078494   3.304103   3.619321   3.736897   3.478121
    36  H    4.561321   3.994471   3.634547   3.907355   4.438183
    37  H    6.876056   6.820894   6.022246   5.159887   5.212219
    38  S    4.219323   5.124430   5.368712   4.810558   3.787011
    39  C    6.651958   6.091816   5.214094   4.918422   5.569536
    40  H    6.491630   5.736840   4.869784   4.850657   5.694363
    41  H    7.528864   7.020173   6.231648   5.962523   6.524521
    42  H    7.067493   6.493157   5.443897   4.963673   5.676160
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144402   0.000000
     8  H    3.390266   2.485815   0.000000
     9  H    3.860073   4.297825   2.485398   0.000000
    10  H    1.082909   2.470447   4.287424   4.942945   0.000000
    11  I    3.037632   5.177924   5.989374   5.232433   3.070237
    12  C    3.855918   5.426612   4.679015   2.686463   4.723957
    13  O    4.215128   6.061908   5.695577   3.884008   4.878642
    14  O    4.804786   6.093274   4.856544   2.482959   5.756289
    15  C    3.898289   5.749865   7.156558   6.896328   3.377738
    16  C    3.970378   5.490110   7.053162   7.105895   3.365780
    17  C    5.348692   6.656514   8.397965   8.581842   4.612563
    18  C    6.313218   7.488508   9.101990   9.266155   5.678871
    19  C    5.978517   7.233043   9.180647   9.468024   5.091367
    20  C    7.609092   8.693162  10.413931  10.650318   6.900212
    21  H    6.219658   7.362646   8.750774   8.826659   5.742857
    22  C    7.334816   8.473568  10.483039  10.828204   6.426054
    23  H    5.588863   6.879782   8.885319   9.192908   4.646898
    24  C    8.060604   9.140048  11.050413  11.369873   7.226735
    25  H    8.407217   9.422913  11.044850  11.260139   7.760846
    26  H    7.956494   9.052511  11.155740  11.556371   6.992374
    27  H    9.124093  10.144891  12.093948  12.449587   8.270984
    28  C    4.525905   6.051943   6.520513   5.831936   4.688602
    29  C    3.559919   4.814496   5.497724   5.293274   3.699960
    30  C    3.471583   4.290631   4.489668   4.382523   3.922355
    31  C    4.378454   5.197866   4.732925   4.056066   5.026399
    32  C    5.197280   6.363544   5.883983   4.723874   5.799378
    33  C    5.235946   6.708478   6.670566   5.569170   5.629417
    34  H    5.023949   6.683031   7.390750   6.712567   4.995984
    35  H    3.174390   3.470842   3.820191   4.300139   3.616314
    36  H    4.765524   5.222622   4.310755   3.699844   5.530519
    37  H    6.127351   7.717415   7.630055   6.311020   6.493631
    38  S    3.433617   4.473124   5.925551   6.296265   3.051395
    39  C    6.419365   7.505352   6.600420   5.081334   7.128723
    40  H    6.475272   7.325995   6.096038   4.553478   7.292734
    41  H    7.302500   8.319101   7.481101   6.105705   7.944623
    42  H    6.706288   8.002597   7.080090   5.265255   7.422176
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.384922   0.000000
    13  O    2.817594   1.256288   0.000000
    14  O    4.576732   1.242501   2.245508   0.000000
    15  C    2.133455   5.358686   4.884508   6.476156   0.000000
    16  C    3.118364   5.960989   5.727145   6.983999   1.340876
    17  C    4.470754   7.430691   7.132637   8.442886   2.404318
    18  C    5.498888   8.184946   7.966956   9.082754   3.548078
    19  C    5.047260   8.256968   7.836724   9.354725   2.958073
    20  C    6.750881   9.543588   9.271309  10.450177   4.706866
    21  H    5.510087   7.835955   7.731114   8.624938   3.818629
    22  C    6.392112   9.608698   9.163548  10.690622   4.283559
    23  H    4.673219   7.965208   7.487491   9.124188   2.778746
    24  C    7.140022  10.192346   9.815109  11.191642   5.010204
    25  H    7.585928  10.202892   9.981111  11.033367   5.615842
    26  H    7.010542  10.311620   9.803479  11.437240   4.975841
    27  H    8.196741  11.265885  10.869089  12.261184   6.065958
    28  C    3.609776   4.655066   4.753092   5.239519   3.480683
    29  C    3.616560   4.672903   4.978981   5.316277   3.449453
    30  C    4.334009   4.422525   5.066490   4.831241   4.626611
    31  C    4.935406   4.140902   4.934777   4.205832   5.568209
    32  C    4.934730   4.108332   4.696699   4.091320   5.601834
    33  C    4.299338   4.367209   4.593286   4.648792   4.654544
    34  H    3.577093   5.252447   5.103598   5.949924   2.992017
    35  H    4.789503   4.864738   5.600701   5.283076   5.046112
    36  H    5.735173   4.417342   5.401276   4.245943   6.518972
    37  H    4.736917   4.797995   4.838840   5.010276   5.081621
    38  S    3.835163   5.788654   5.941544   6.633307   2.884348
    39  C    6.069603   4.552083   5.202580   4.132779   6.946058
    40  H    6.534907   4.550867   5.408718   3.919116   7.576241
    41  H    6.911623   5.631281   6.224146   5.215806   7.562467
    42  H    5.937343   4.269991   4.753549   3.798508   6.981245
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499462   0.000000
    18  C    2.525684   1.399273   0.000000
    19  C    2.513126   1.397895   2.404264   0.000000
    20  C    3.802207   2.423363   1.389241   2.776414   0.000000
    21  H    2.732984   2.152798   1.084831   3.389602   2.144793
    22  C    3.796336   2.424926   2.778266   1.391424   2.404318
    23  H    2.705715   2.146848   3.386671   1.084482   3.860851
    24  C    4.305043   2.806146   2.412860   2.411729   1.392808
    25  H    4.668079   3.402305   2.144180   3.861316   1.084923
    26  H    4.658479   3.403494   3.863131   2.146377   3.390362
    27  H    5.389700   3.890849   3.395964   3.396041   2.153331
    28  C    3.166961   4.178985   4.251815   5.476039   5.560749
    29  C    2.851574   3.996974   4.216326   5.270408   5.579803
    30  C    4.094964   5.276948   5.486259   6.506470   6.822028
    31  C    5.214258   6.407430   6.526476   7.674355   7.847031
    32  C    5.412815   6.544770   6.575971   7.836688   7.860270
    33  C    4.520084   5.541228   5.538045   6.823881   6.789781
    34  H    2.749933   3.535186   3.570346   4.791514   4.817241
    35  H    4.423082   5.570826   5.853253   6.706794   7.153213
    36  H    6.165119   7.375151   7.505251   8.618638   8.815459
    37  H    5.093627   5.990666   5.914381   7.228157   7.071040
    38  S    1.806410   2.748896   3.186355   3.899919   4.504100
    39  C    6.861695   7.977946   7.956699   9.265062   9.198225
    40  H    7.483799   8.675796   8.720619   9.947662   9.995625
    41  H    7.363448   8.339388   8.136112   9.673690   9.292830
    42  H    7.092699   8.230908   8.286868   9.457542   9.521946
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863080   0.000000
    23  H    4.285322   2.150099   0.000000
    24  C    3.393198   1.390511   3.393986   0.000000
    25  H    2.463119   3.389597   4.945755   2.152093   0.000000
    26  H    4.947945   1.084931   2.471100   2.150692   4.290174
    27  H    4.288058   2.152120   4.291441   1.084704   2.482300
    28  C    3.554035   6.547468   5.815893   6.588143   5.949356
    29  C    3.589248   6.415314   5.535160   6.550558   6.046783
    30  C    4.810064   7.667682   6.696658   7.809434   7.231132
    31  C    5.749433   8.826483   7.874982   8.907603   8.167452
    32  C    5.756744   8.944297   8.091134   8.959691   8.124175
    33  C    4.760196   7.876976   7.138760   7.866971   7.071465
    34  H    2.981211   5.784354   5.203773   5.799725   5.236317
    35  H    5.264309   7.867324   6.833328   8.067593   7.596015
    36  H    6.724178   9.782186   8.780246   9.875109   9.117466
    37  H    5.156511   8.205410   7.573845   8.140855   7.293831
    38  S    2.905700   5.034817   4.168924   5.287168   5.139691
    39  C    7.101317  10.353694   9.514964  10.328633   9.390177
    40  H    7.875986  11.084911  10.137989  11.111486  10.214148
    41  H    7.200985  10.667696  10.030718  10.501552   9.358492
    42  H    7.497360  10.559993   9.654122  10.593427   9.756419
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482344   0.000000
    28  C    7.531289   7.592536   0.000000
    29  C    7.376934   7.585174   1.393943   0.000000
    30  C    8.608358   8.832246   2.405215   1.393420   0.000000
    31  C    9.788246   9.917475   2.773855   2.412490   1.389935
    32  C    9.924915   9.947935   2.429680   2.813500   2.426267
    33  C    8.858731   8.840736   1.388326   2.408903   2.768846
    34  H    6.763039   6.784290   1.084565   2.154214   3.391864
    35  H    8.761431   9.080625   3.391909   2.153638   1.084801
    36  H   10.730959  10.880954   3.859543   3.390185   2.140076
    37  H    9.174265   9.068409   2.138226   3.387377   3.854822
    38  S    5.950186   6.328764   2.797770   1.781129   2.722147
    39  C   11.335647  11.292758   3.806848   4.318225   3.810716
    40  H   12.053799  12.095650   4.577620   4.826929   4.029786
    41  H   11.686060  11.412204   4.218232   4.817255   4.383378
    42  H   11.507337  11.559692   4.097727   4.817441   4.502155
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394383   0.000000
    33  C    2.391015   1.396925   0.000000
    34  H    3.858371   3.406840   2.145176   0.000000
    35  H    2.144751   3.402524   3.853310   4.294194   0.000000
    36  H    1.085780   2.149313   3.379967   4.944077   2.454896
    37  H    3.378873   2.150273   1.086049   2.455494   4.939228
    38  S    4.028842   4.592772   4.077259   2.965326   2.837258
    39  C    2.529067   1.504753   2.522391   4.667068   4.672719
    40  H    2.647581   2.156082   3.418240   5.525672   4.701633
    41  H    3.160570   2.153229   2.934825   4.996250   5.247491
    42  H    3.327050   2.155065   2.753117   4.809611   5.414274
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283239   0.000000
    38  S    4.861353   4.935575   0.000000
    39  C    2.736659   2.722013   6.097380   0.000000
    40  H    2.409401   3.763084   6.566227   1.092230   0.000000
    41  H    3.350676   2.953695   6.562254   1.095105   1.767783
    42  H    3.619208   2.614640   6.582031   1.093287   1.771447
                   41         42
    41  H    0.000000
    42  H    1.763065   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.875769   -1.158312    3.041624
      2          6           0       -3.190553   -0.742781    2.861066
      3          6           0       -3.705214   -0.606496    1.578052
      4          6           0       -2.928477   -0.874016    0.450002
      5          6           0       -1.604478   -1.250507    0.662559
      6          6           0       -1.073110   -1.413198    1.935571
      7          1           0       -1.468464   -1.281804    4.039114
      8          1           0       -3.818104   -0.535255    3.721104
      9          1           0       -4.731407   -0.293582    1.422262
     10          1           0       -0.045439   -1.727307    2.069435
     11         53           0       -0.273712   -1.594036   -0.989402
     12          6           0       -3.564520   -0.802732   -0.943371
     13          8           0       -2.957486   -1.447108   -1.834745
     14          8           0       -4.616442   -0.150774   -1.053919
     15          6           0        1.780651   -1.095931   -0.701102
     16          6           0        2.260919   -0.188422    0.161289
     17          6           0        3.743635    0.029504    0.111816
     18          6           0        4.283777    1.316243    0.009271
     19          6           0        4.617438   -1.061352    0.136537
     20          6           0        5.656835    1.503228   -0.089418
     21          1           0        3.622045    2.175786   -0.003206
     22          6           0        5.993047   -0.873723    0.044032
     23          1           0        4.211520   -2.062029    0.236426
     24          6           0        6.517977    0.408679   -0.071788
     25          1           0        6.056197    2.507805   -0.181033
     26          1           0        6.654944   -1.732965    0.069902
     27          1           0        7.590268    0.556681   -0.141575
     28          6           0        0.161179    1.983813   -0.788518
     29          6           0        0.117303    1.648526    0.563790
     30          6           0       -0.999788    2.002203    1.317872
     31          6           0       -2.059357    2.676651    0.722596
     32          6           0       -2.040421    2.999848   -0.633681
     33          6           0       -0.912473    2.640056   -1.375087
     34          1           0        1.023216    1.715567   -1.389533
     35          1           0       -1.057562    1.731723    2.366822
     36          1           0       -2.926140    2.934438    1.323554
     37          1           0       -0.871082    2.877487   -2.434056
     38         16           0        1.461426    0.842915    1.410398
     39          6           0       -3.189675    3.721061   -1.284334
     40          1           0       -4.076322    3.709516   -0.646610
     41          1           0       -2.931914    4.766958   -1.481596
     42          1           0       -3.449997    3.263249   -2.242414
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2625190           0.1131341           0.1014544
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3361.9228387594 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3361.8858214511 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3361.8804197067 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.17D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.87D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999792   -0.020259    0.000555    0.002212 Ang=  -2.34 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38363328.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.29D-14 for    890.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.21D-15 for   2479    127.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.35D-14 for    890.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.26D-13 for   3067   2561.
 Error on total polarization charges =  0.06435
 SCF Done:  E(RwB97XD) =  -8316.25184218     A.U. after   16 cycles
            NFock= 16  Conv=0.32D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.39
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000027344    0.000050949   -0.000020909
      2        6           0.000039943   -0.000066335    0.000006639
      3        6           0.000062476    0.000070832   -0.000039871
      4        6          -0.000165145   -0.000173375   -0.000123897
      5        6           0.000035201    0.000111537    0.000191177
      6        6          -0.000187719   -0.000159739   -0.000202165
      7        1          -0.000004478   -0.000010899    0.000003112
      8        1           0.000002212    0.000027472    0.000003752
      9        1          -0.000015361   -0.000025144   -0.000012904
     10        1          -0.000094284   -0.000007003    0.000038234
     11       53           0.000074010   -0.000004483    0.000057369
     12        6           0.000014784   -0.000053170   -0.000004343
     13        8           0.000012544    0.000012243   -0.000035122
     14        8           0.000059860    0.000111602    0.000180332
     15        6           0.000062297   -0.000152222    0.000078359
     16        6           0.000022788    0.000170340   -0.000029845
     17        6           0.000056944   -0.000053838   -0.000070992
     18        6          -0.000020996   -0.000008630    0.000012575
     19        6          -0.000027332    0.000005198    0.000002436
     20        6           0.000002879   -0.000002147    0.000025618
     21        1          -0.000020243    0.000017026    0.000026016
     22        6           0.000007643   -0.000007827    0.000016710
     23        1          -0.000008411    0.000000590   -0.000011120
     24        6          -0.000013301    0.000017878    0.000002537
     25        1           0.000000209    0.000005456    0.000000873
     26        1          -0.000004152    0.000004549   -0.000003486
     27        1          -0.000000562    0.000006121   -0.000001951
     28        6           0.000022539    0.000042007   -0.000086488
     29        6          -0.000047107    0.000113283    0.000141107
     30        6           0.000088871   -0.000026660    0.000038420
     31        6          -0.000012746    0.000163965    0.000042363
     32        6          -0.000071041   -0.000048964   -0.000057124
     33        6           0.000029131   -0.000015638   -0.000051272
     34        1          -0.000008529   -0.000043842   -0.000058159
     35        1          -0.000039143   -0.000036336    0.000032046
     36        1          -0.000002439   -0.000026262   -0.000040463
     37        1          -0.000005125   -0.000037607   -0.000036201
     38       16           0.000086085    0.000100456   -0.000053503
     39        6           0.000018105   -0.000060653    0.000057394
     40        1           0.000001943    0.000002444   -0.000021978
     41        1           0.000027538    0.000028650    0.000032977
     42        1          -0.000007231   -0.000041824   -0.000028256
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000202165 RMS     0.000065739

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001130364 RMS     0.000153885
 Search for a local minimum.
 Step number  78 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   51   53   54
                                                     56   57   58   60   61
                                                     63   65   67   66   68
                                                     64   69   70   71   72
                                                     73   74   75   76   77
                                                     78
 DE=  3.02D-05 DEPred=-1.21D-05 R=-2.49D+00
 Trust test=-2.49D+00 RLast= 1.11D-01 DXMaxT set to 5.00D-02
 ITU= -1  1 -1 -1  1  1 -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1
 ITU=  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1
 ITU=  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1
 ITU=  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00005   0.00309   0.00524   0.00750   0.01025
     Eigenvalues ---    0.01179   0.01494   0.01669   0.01718   0.01733
     Eigenvalues ---    0.01762   0.01845   0.01909   0.01935   0.02018
     Eigenvalues ---    0.02152   0.02213   0.02226   0.02373   0.02409
     Eigenvalues ---    0.02448   0.02512   0.02543   0.02574   0.02673
     Eigenvalues ---    0.02698   0.02729   0.02804   0.02865   0.02882
     Eigenvalues ---    0.02941   0.02982   0.03619   0.04924   0.05413
     Eigenvalues ---    0.05672   0.06992   0.09951   0.10550   0.10690
     Eigenvalues ---    0.11045   0.11192   0.11352   0.11530   0.11592
     Eigenvalues ---    0.11725   0.11873   0.12129   0.12229   0.12257
     Eigenvalues ---    0.12274   0.12466   0.12507   0.12590   0.13624
     Eigenvalues ---    0.13912   0.15448   0.16477   0.16907   0.17983
     Eigenvalues ---    0.18417   0.18668   0.18867   0.19201   0.19343
     Eigenvalues ---    0.19452   0.19484   0.19859   0.20223   0.20479
     Eigenvalues ---    0.20825   0.21450   0.23461   0.24413   0.25785
     Eigenvalues ---    0.27483   0.28147   0.29165   0.31208   0.31872
     Eigenvalues ---    0.32735   0.33551   0.34059   0.34529   0.35116
     Eigenvalues ---    0.35831   0.36040   0.36057   0.36098   0.36119
     Eigenvalues ---    0.36158   0.36256   0.36275   0.36328   0.36459
     Eigenvalues ---    0.36499   0.36619   0.37070   0.39502   0.41787
     Eigenvalues ---    0.42221   0.42324   0.42627   0.42811   0.44645
     Eigenvalues ---    0.47084   0.47456   0.47765   0.47815   0.48029
     Eigenvalues ---    0.48392   0.51033   0.51659   0.51811   0.52479
     Eigenvalues ---    0.55235   0.58832   0.74654   0.81556   3.02873
 Eigenvalue     1 is   5.44D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.41973  -0.41728  -0.40549  -0.39919  -0.39674
                          D93       D76       D77       D31       D30
   1                   -0.38495   0.07455   0.05614   0.05113  -0.02786
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    78   77   76   75   74   73   72   71   70   69
 RFO step:  Lambda=-3.18054070D-05.
 DIIS inversion failure, remove point  10.
 RFO-DIIS uses    9 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did     6 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.16836    0.65781    0.00000    0.00000    0.09212
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.08172    0.00000
 Iteration  1 RMS(Cart)=  0.05446209 RMS(Int)=  0.00090108
 Iteration  2 RMS(Cart)=  0.00135981 RMS(Int)=  0.00000431
 Iteration  3 RMS(Cart)=  0.00000124 RMS(Int)=  0.00000423
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000423
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62796  -0.00009   0.00004  -0.00028  -0.00023   2.62772
    R2        2.62705  -0.00007  -0.00014  -0.00006  -0.00020   2.62685
    R3        2.04940   0.00000   0.00001   0.00003   0.00004   2.04944
    R4        2.62500  -0.00001  -0.00002   0.00001  -0.00001   2.62499
    R5        2.04977  -0.00001  -0.00002   0.00001  -0.00002   2.04975
    R6        2.63709  -0.00006   0.00004   0.00024   0.00028   2.63737
    R7        2.04864   0.00001  -0.00000   0.00019   0.00019   2.04883
    R8        2.63201   0.00005  -0.00001   0.00058   0.00057   2.63259
    R9        2.89759  -0.00011  -0.00037   0.00033  -0.00004   2.89755
   R10        2.62487  -0.00015  -0.00008  -0.00065  -0.00072   2.62415
   R11        4.06090   0.00011  -0.00023  -0.00016  -0.00039   4.06051
   R12        2.04640  -0.00009  -0.00012  -0.00020  -0.00032   2.04608
   R13        4.03165   0.00016  -0.00122   0.00021  -0.00101   4.03064
   R14        2.37404   0.00004   0.00035  -0.00099  -0.00064   2.37339
   R15        2.34799   0.00003   0.00001   0.00085   0.00086   2.34885
   R16        2.53389   0.00006  -0.00010  -0.00065  -0.00075   2.53314
   R17        2.83357  -0.00003   0.00064  -0.00120  -0.00056   2.83301
   R18        3.41362  -0.00005   0.00006  -0.00287  -0.00281   3.41081
   R19        2.64424   0.00001   0.00012  -0.00013  -0.00001   2.64424
   R20        2.64164  -0.00004   0.00001  -0.00038  -0.00037   2.64127
   R21        2.62529  -0.00002   0.00001  -0.00013  -0.00013   2.62516
   R22        2.05003   0.00003   0.00000   0.00018   0.00019   2.05022
   R23        2.62941   0.00002  -0.00001   0.00006   0.00005   2.62946
   R24        2.04937   0.00001  -0.00000   0.00006   0.00005   2.04943
   R25        2.63203  -0.00001  -0.00003   0.00002  -0.00001   2.63202
   R26        2.05021   0.00001  -0.00001   0.00002   0.00001   2.05022
   R27        2.62768   0.00003  -0.00001   0.00015   0.00013   2.62782
   R28        2.05022  -0.00000  -0.00001  -0.00001  -0.00002   2.05020
   R29        2.04979   0.00000   0.00000   0.00000   0.00000   2.04980
   R30        2.63417   0.00009  -0.00065  -0.00003  -0.00068   2.63349
   R31        2.62356  -0.00002   0.00084   0.00028   0.00112   2.62467
   R32        2.04953   0.00002  -0.00011   0.00004  -0.00007   2.04946
   R33        2.63318  -0.00000   0.00070   0.00063   0.00133   2.63451
   R34        3.36585   0.00000  -0.00108   0.00063  -0.00046   3.36539
   R35        2.62660   0.00002  -0.00074  -0.00001  -0.00075   2.62585
   R36        2.04998   0.00005  -0.00001   0.00064   0.00063   2.05061
   R37        2.63500  -0.00004   0.00086  -0.00051   0.00035   2.63536
   R38        2.05183  -0.00002   0.00006  -0.00012  -0.00006   2.05176
   R39        2.63981   0.00006  -0.00084  -0.00050  -0.00134   2.63847
   R40        2.84357  -0.00008  -0.00001  -0.00033  -0.00034   2.84323
   R41        2.05233   0.00000  -0.00003  -0.00002  -0.00005   2.05229
   R42        2.06402  -0.00001   0.00010   0.00011   0.00021   2.06422
   R43        2.06945   0.00004   0.00015   0.00047   0.00062   2.07007
   R44        2.06601   0.00002  -0.00027  -0.00030  -0.00057   2.06545
    A1        2.09135  -0.00001   0.00003  -0.00045  -0.00042   2.09093
    A2        2.10427   0.00000  -0.00011   0.00007  -0.00004   2.10423
    A3        2.08756   0.00001   0.00008   0.00039   0.00047   2.08802
    A4        2.09385  -0.00003   0.00015  -0.00061  -0.00045   2.09339
    A5        2.09579   0.00002  -0.00007   0.00037   0.00029   2.09609
    A6        2.09349   0.00001  -0.00008   0.00023   0.00016   2.09365
    A7        2.11951   0.00003  -0.00019   0.00086   0.00068   2.12019
    A8        2.10803  -0.00001  -0.00015  -0.00035  -0.00050   2.10753
    A9        2.05561  -0.00002   0.00033  -0.00050  -0.00017   2.05545
   A10        2.04605  -0.00002  -0.00009  -0.00008  -0.00017   2.04588
   A11        2.08837  -0.00014   0.00032  -0.00200  -0.00168   2.08669
   A12        2.14786   0.00017  -0.00024   0.00191   0.00167   2.14953
   A13        2.13551  -0.00006   0.00024  -0.00124  -0.00101   2.13451
   A14        2.11130   0.00005   0.00030  -0.00003   0.00027   2.11158
   A15        2.03634   0.00001  -0.00053   0.00128   0.00075   2.03709
   A16        2.07924   0.00009  -0.00020   0.00161   0.00141   2.08066
   A17        2.09759  -0.00008   0.00030  -0.00043  -0.00013   2.09745
   A18        2.10633  -0.00001  -0.00009  -0.00121  -0.00131   2.10502
   A19        2.04329   0.00110  -0.00158   0.01314   0.01156   2.05485
   A20        2.00477   0.00014  -0.00024   0.00043   0.00018   2.00496
   A21        2.04477  -0.00025  -0.00018  -0.00180  -0.00198   2.04279
   A22        2.23330   0.00011   0.00039   0.00142   0.00181   2.23511
   A23        2.20164   0.00062   0.00271   0.00260   0.00531   2.20695
   A24        2.01675  -0.00006   0.00019  -0.00059  -0.00040   2.01635
   A25        2.30854   0.00032   0.00388  -0.00732  -0.00344   2.30509
   A26        1.95787  -0.00026  -0.00409   0.00790   0.00381   1.96168
   A27        2.11504  -0.00015   0.00001  -0.00143  -0.00142   2.11362
   A28        2.09914   0.00011   0.00013   0.00048   0.00061   2.09975
   A29        2.06872   0.00004  -0.00009   0.00088   0.00079   2.06951
   A30        2.10656   0.00000   0.00006  -0.00051  -0.00044   2.10611
   A31        2.08746  -0.00000   0.00003   0.00031   0.00034   2.08780
   A32        2.08911  -0.00000  -0.00009   0.00019   0.00011   2.08922
   A33        2.10781  -0.00004   0.00002  -0.00052  -0.00051   2.10730
   A34        2.08027   0.00001   0.00008  -0.00074  -0.00067   2.07960
   A35        2.09508   0.00003  -0.00010   0.00128   0.00119   2.09627
   A36        2.09949  -0.00002  -0.00002   0.00001  -0.00001   2.09947
   A37        2.08799   0.00001  -0.00005   0.00024   0.00019   2.08818
   A38        2.09571   0.00001   0.00007  -0.00025  -0.00017   2.09554
   A39        2.09800   0.00001   0.00005  -0.00003   0.00002   2.09802
   A40        2.08836  -0.00000  -0.00007   0.00023   0.00016   2.08853
   A41        2.09680  -0.00000   0.00002  -0.00019  -0.00018   2.09662
   A42        2.08565   0.00001  -0.00001   0.00016   0.00015   2.08580
   A43        2.09805  -0.00001   0.00001  -0.00015  -0.00014   2.09791
   A44        2.09946  -0.00000  -0.00000  -0.00002  -0.00002   2.09945
   A45        2.09351  -0.00004   0.00002  -0.00026  -0.00023   2.09328
   A46        2.09801   0.00002   0.00037   0.00027   0.00063   2.09864
   A47        2.09145   0.00001  -0.00035  -0.00007  -0.00042   2.09104
   A48        2.08196   0.00006   0.00005   0.00046   0.00050   2.08246
   A49        2.14857  -0.00004   0.00137   0.00187   0.00322   2.15180
   A50        2.05168  -0.00002  -0.00148  -0.00181  -0.00331   2.04837
   A51        2.09732  -0.00006  -0.00021  -0.00084  -0.00104   2.09628
   A52        2.09751   0.00007  -0.00001   0.00191   0.00190   2.09941
   A53        2.08807  -0.00001   0.00022  -0.00108  -0.00086   2.08721
   A54        2.11612   0.00002   0.00031   0.00049   0.00080   2.11691
   A55        2.07913  -0.00001   0.00002  -0.00065  -0.00064   2.07850
   A56        2.08767  -0.00001  -0.00031   0.00012  -0.00020   2.08747
   A57        2.05726   0.00004  -0.00022   0.00022  -0.00001   2.05725
   A58        2.11917  -0.00010  -0.00138  -0.00043  -0.00181   2.11737
   A59        2.10673   0.00006   0.00159   0.00020   0.00179   2.10852
   A60        2.11992  -0.00003   0.00007  -0.00007   0.00000   2.11993
   A61        2.07811   0.00000  -0.00042   0.00031  -0.00011   2.07800
   A62        2.08515   0.00003   0.00035  -0.00024   0.00011   2.08526
   A63        1.83750  -0.00021   0.00577  -0.00375   0.00202   1.83952
   A64        1.94170   0.00001   0.00031  -0.00002   0.00029   1.94199
   A65        1.93464  -0.00003  -0.00023  -0.00097  -0.00120   1.93345
   A66        1.93915  -0.00003  -0.00051   0.00095   0.00044   1.93958
   A67        1.88214   0.00001  -0.00071  -0.00143  -0.00215   1.88000
   A68        1.89014  -0.00001  -0.00022   0.00094   0.00071   1.89086
   A69        1.87352   0.00005   0.00140   0.00053   0.00193   1.87545
    D1        0.01994  -0.00001  -0.00019  -0.00153  -0.00171   0.01823
    D2       -3.13321   0.00001   0.00024  -0.00218  -0.00194  -3.13515
    D3       -3.12604   0.00001   0.00002   0.00094   0.00096  -3.12508
    D4        0.00399   0.00003   0.00045   0.00028   0.00073   0.00472
    D5       -0.00318   0.00001   0.00004   0.00403   0.00407   0.00088
    D6        3.13070   0.00003   0.00093   0.00025   0.00118   3.13189
    D7       -3.14043  -0.00000  -0.00017   0.00159   0.00142  -3.13901
    D8       -0.00654   0.00001   0.00072  -0.00219  -0.00146  -0.00800
    D9       -0.00386   0.00002   0.00108  -0.00311  -0.00204  -0.00589
   D10        3.13025   0.00001  -0.00018  -0.00054  -0.00072   3.12953
   D11       -3.13391   0.00000   0.00065  -0.00246  -0.00181  -3.13572
   D12        0.00021  -0.00000  -0.00061   0.00011  -0.00049  -0.00029
   D13       -0.02805  -0.00004  -0.00174   0.00498   0.00325  -0.02481
   D14        3.06923   0.00009  -0.00178   0.00079  -0.00099   3.06825
   D15        3.12081  -0.00003  -0.00051   0.00248   0.00197   3.12278
   D16       -0.06509   0.00010  -0.00055  -0.00171  -0.00226  -0.06736
   D17        0.04567   0.00004   0.00161  -0.00245  -0.00084   0.04483
   D18       -3.08721  -0.00007  -0.00035  -0.00289  -0.00324  -3.09045
   D19       -3.04998  -0.00008   0.00163   0.00201   0.00365  -3.04632
   D20        0.10033  -0.00019  -0.00032   0.00158   0.00126   0.10158
   D21       -2.76354  -0.00008   0.00581   0.01341   0.01923  -2.74432
   D22        0.35231   0.00010   0.00474   0.01506   0.01979   0.37211
   D23        0.33104   0.00005   0.00578   0.00890   0.01468   0.34571
   D24       -2.83629   0.00023   0.00470   0.01054   0.01524  -2.82105
   D25       -0.03067  -0.00003  -0.00078  -0.00203  -0.00281  -0.03348
   D26        3.11867  -0.00004  -0.00168   0.00176   0.00008   3.11875
   D27        3.10257   0.00007   0.00110  -0.00162  -0.00052   3.10205
   D28       -0.03128   0.00006   0.00020   0.00218   0.00238  -0.02890
   D29        2.56170  -0.00057  -0.00371  -0.01720  -0.02091   2.54079
   D30       -0.57166  -0.00067  -0.00556  -0.01760  -0.02316  -0.59482
   D31       -0.44433  -0.00113   0.00681   0.02599   0.03281  -0.41153
   D32       -3.08161   0.00014  -0.00245   0.00443   0.00199  -3.07963
   D33        0.06849  -0.00010   0.00131   0.00574   0.00704   0.07553
   D34        2.25889  -0.00003   0.00538  -0.00296   0.00243   2.26133
   D35       -0.85669  -0.00004   0.00326   0.00008   0.00335  -0.85335
   D36       -0.88950   0.00017   0.00243  -0.00408  -0.00166  -0.89116
   D37        2.27810   0.00015   0.00031  -0.00104  -0.00075   2.27735
   D38       -0.89385   0.00039   0.00875  -0.02461  -0.01586  -0.90971
   D39        2.25603   0.00015   0.01240  -0.02330  -0.01090   2.24513
   D40       -3.09657  -0.00002  -0.00243   0.00331   0.00087  -3.09569
   D41        0.03429  -0.00000  -0.00196   0.00279   0.00084   0.03513
   D42        0.01946  -0.00000  -0.00034   0.00032  -0.00003   0.01943
   D43       -3.13287   0.00001   0.00013  -0.00020  -0.00007  -3.13293
   D44        3.10212   0.00001   0.00201  -0.00252  -0.00051   3.10160
   D45       -0.04724   0.00002   0.00166   0.00028   0.00194  -0.04530
   D46       -0.01415  -0.00001  -0.00006   0.00047   0.00041  -0.01374
   D47        3.11968   0.00001  -0.00040   0.00327   0.00286   3.12254
   D48       -0.01316   0.00001   0.00041  -0.00017   0.00024  -0.01291
   D49        3.12785   0.00001   0.00040  -0.00007   0.00033   3.12818
   D50        3.13918  -0.00001  -0.00007   0.00035   0.00028   3.13946
   D51       -0.00300  -0.00001  -0.00008   0.00044   0.00036  -0.00263
   D52        0.00250   0.00001   0.00039  -0.00141  -0.00102   0.00148
   D53        3.13645   0.00001   0.00003   0.00057   0.00060   3.13705
   D54       -3.13127  -0.00001   0.00074  -0.00422  -0.00348  -3.13475
   D55        0.00268  -0.00000   0.00037  -0.00224  -0.00187   0.00081
   D56        0.00113  -0.00001  -0.00007  -0.00075  -0.00082   0.00031
   D57       -3.13372  -0.00001   0.00001  -0.00058  -0.00057  -3.13429
   D58       -3.13987  -0.00000  -0.00006  -0.00085  -0.00091  -3.14078
   D59        0.00846  -0.00000   0.00002  -0.00068  -0.00066   0.00780
   D60        0.00416   0.00000  -0.00033   0.00154   0.00121   0.00537
   D61        3.13900   0.00000  -0.00041   0.00136   0.00096   3.13996
   D62       -3.12975  -0.00000   0.00004  -0.00046  -0.00042  -3.13017
   D63        0.00509  -0.00000  -0.00004  -0.00063  -0.00067   0.00442
   D64       -0.02165  -0.00002   0.00185   0.00103   0.00288  -0.01877
   D65       -3.11472  -0.00013   0.00328  -0.01200  -0.00874  -3.12346
   D66       -3.14125   0.00007  -0.00048   0.00414   0.00367  -3.13759
   D67        0.04886  -0.00004   0.00095  -0.00888  -0.00795   0.04091
   D68        0.02038   0.00003   0.00027  -0.00032  -0.00006   0.02033
   D69       -3.12132   0.00006  -0.00016   0.00162   0.00145  -3.11987
   D70        3.14007  -0.00006   0.00260  -0.00342  -0.00083   3.13924
   D71       -0.00163  -0.00003   0.00216  -0.00148   0.00068  -0.00095
   D72        0.00507  -0.00002  -0.00196  -0.00155  -0.00351   0.00156
   D73        3.12099  -0.00004  -0.00184  -0.00156  -0.00340   3.11759
   D74        3.10082   0.00009  -0.00324   0.01086   0.00760   3.10842
   D75       -0.06645   0.00007  -0.00312   0.01084   0.00771  -0.05874
   D76       -0.54408   0.00037   0.01901   0.02972   0.04873  -0.49535
   D77        2.64524   0.00025   0.02038   0.01685   0.03723   2.68247
   D78        0.01344   0.00005  -0.00003   0.00138   0.00135   0.01479
   D79        3.13003  -0.00002   0.00071  -0.00104  -0.00033   3.12970
   D80       -3.10262   0.00007  -0.00014   0.00135   0.00120  -3.10142
   D81        0.01397   0.00000   0.00059  -0.00107  -0.00048   0.01349
   D82       -0.01481  -0.00004   0.00209  -0.00066   0.00144  -0.01338
   D83        3.13373  -0.00004   0.00381   0.00134   0.00515   3.13888
   D84       -3.13129   0.00003   0.00135   0.00179   0.00314  -3.12815
   D85        0.01726   0.00003   0.00306   0.00379   0.00685   0.02411
   D86       -0.00211  -0.00000  -0.00221   0.00012  -0.00209  -0.00420
   D87        3.13959  -0.00003  -0.00178  -0.00183  -0.00361   3.13598
   D88        3.13258  -0.00000  -0.00393  -0.00187  -0.00580   3.12678
   D89       -0.00890  -0.00003  -0.00350  -0.00382  -0.00732  -0.01622
   D90       -0.25139  -0.00000  -0.03263  -0.09008  -0.12271  -0.37409
   D91        1.84280  -0.00001  -0.03347  -0.09255  -0.12602   1.71677
   D92       -2.35874   0.00001  -0.03220  -0.09190  -0.12411  -2.48285
   D93        2.89736  -0.00001  -0.03085  -0.08802  -0.11888   2.77848
   D94       -1.29165  -0.00001  -0.03170  -0.09050  -0.12219  -1.41384
   D95        0.79000   0.00001  -0.03043  -0.08985  -0.12028   0.66973
         Item               Value     Threshold  Converged?
 Maximum Force            0.001130     0.000450     NO 
 RMS     Force            0.000154     0.000300     YES
 Maximum Displacement     0.228122     0.001800     NO 
 RMS     Displacement     0.054689     0.001200     NO 
 Predicted change in Energy=-1.946719D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.477852   -2.849224    2.224112
      2          6           0       -2.826257   -2.516614    2.293054
      3          6           0       -3.438701   -1.878811    1.221759
      4          6           0       -2.728652   -1.551726    0.065624
      5          6           0       -1.371240   -1.864135    0.041676
      6          6           0       -0.742660   -2.522060    1.090647
      7          1           0       -0.993229   -3.360935    3.048415
      8          1           0       -3.403040   -2.764270    3.177655
      9          1           0       -4.491808   -1.623474    1.256987
     10          1           0        0.309765   -2.770136    1.034226
     11         53           0       -0.142824   -1.330574   -1.638606
     12          6           0       -3.468715   -0.936008   -1.127798
     13          8           0       -2.897724   -1.083379   -2.236695
     14          8           0       -4.557439   -0.383834   -0.893861
     15          6           0        1.883589   -0.787372   -1.253983
     16          6           0        2.376679   -0.317199   -0.099565
     17          6           0        3.825987    0.065420   -0.124242
     18          6           0        4.252606    1.311893    0.347197
     19          6           0        4.778019   -0.811210   -0.652179
     20          6           0        5.590275    1.678668    0.270251
     21          1           0        3.529184    2.002379    0.767869
     22          6           0        6.118907   -0.446323   -0.722977
     23          1           0        4.460382   -1.786717   -1.003828
     24          6           0        6.529738    0.800821   -0.265192
     25          1           0        5.900719    2.654222    0.629400
     26          1           0        6.843826   -1.142107   -1.132159
     27          1           0        7.574921    1.086047   -0.318357
     28          6           0        0.025623    1.775695    0.147517
     29          6           0        0.156346    0.894271    1.218999
     30          6           0       -0.887789    0.773508    2.134848
     31          6           0       -2.045466    1.525249    1.975183
     32          6           0       -2.199976    2.397325    0.897948
     33          6           0       -1.145496    2.505426   -0.010793
     34          1           0        0.827003    1.878759   -0.575926
     35          1           0       -0.811925    0.075714    2.962404
     36          1           0       -2.852782    1.409930    2.691972
     37          1           0       -1.240084    3.172954   -0.862209
     38         16           0        1.626215   -0.064385    1.522356
     39          6           0       -3.454638    3.209000    0.722616
     40          1           0       -4.292608    2.765316    1.264977
     41          1           0       -3.314607    4.227497    1.100807
     42          1           0       -3.729915    3.285955   -0.332334
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390532   0.000000
     3  C    2.406521   1.389084   0.000000
     4  C    2.811952   2.429400   1.395637   0.000000
     5  C    2.396831   2.758897   2.380590   1.393105   0.000000
     6  C    1.390067   2.405658   2.774814   2.436470   1.388639
     7  H    1.084519   2.154863   3.393183   3.896405   3.379908
     8  H    2.150073   1.084680   2.147286   3.407316   3.843543
     9  H    3.394367   2.155272   1.084193   2.129135   3.357506
    10  H    2.148874   3.388740   3.857542   3.413897   2.152155
    11  I    4.359953   4.905656   4.398302   3.104805   2.148730
    12  C    4.342722   3.822735   2.531837   1.533316   2.574585
    13  O    5.003304   4.751621   3.589745   2.355548   2.851439
    14  O    5.028296   4.207395   2.821769   2.372561   3.635709
    15  C    5.258104   6.144461   5.970537   4.857815   3.664978
    16  C    5.164110   6.134542   6.164672   5.255069   4.057075
    17  C    6.491581   7.534094   7.639859   6.753851   5.546339
    18  C    7.326380   8.279742   8.372673   7.550997   6.465921
    19  C    7.180701   8.331135   8.495051   7.577183   6.277218
    20  C    8.618457   9.619259   9.751073   8.926470   7.814498
    21  H    7.122436   7.946013   7.988809   7.230858   6.284221
    22  C    8.495293   9.664290   9.858087   8.951151   7.661408
    23  H    6.841867   8.031021   8.207145   7.271943   5.925107
    24  C    9.145543  10.251080  10.428865   9.558331   8.343956
    25  H    9.342073  10.279368  10.398271   9.616334   8.581512
    26  H    9.133954  10.350452  10.574215   9.655817   8.329857
    27  H   10.193292  11.312963  11.509222  10.642786   9.426929
    28  C    5.287964   5.582157   5.148879   4.320239   3.900101
    29  C    4.206496   4.656571   4.540303   3.954287   3.365770
    30  C    3.671556   3.821988   3.791527   3.616237   3.401801
    31  C    4.418163   4.128842   3.754514   3.685231   3.959918
    32  C    5.459528   5.146392   4.463702   4.070290   4.424934
    33  C    5.811844   5.775254   5.098971   4.355766   4.375702
    34  H    5.958724   6.395050   5.962150   4.982217   4.384399
    35  H    3.089303   3.350482   3.708095   3.835849   3.550563
    36  H    4.499969   3.946846   3.649747   3.960369   4.465259
    37  H    6.771155   6.696478   5.890431   5.039772   5.119226
    38  S    4.228832   5.141198   5.388495   4.826916   3.796874
    39  C    6.547080   5.970243   5.112262   4.860371   5.526384
    40  H    6.353413   5.577268   4.722176   4.745656   5.609160
    41  H    7.396990   6.866075   6.108767   5.900370   6.481236
    42  H    7.017665   6.432657   5.401373   4.956214   5.676853
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144609   0.000000
     8  H    3.389969   2.485940   0.000000
     9  H    3.858916   4.297445   2.485115   0.000000
    10  H    1.082740   2.470586   4.287103   4.941616   0.000000
    11  I    3.037806   5.178197   5.990064   5.232965   3.069398
    12  C    3.855961   5.426698   4.678010   2.684498   4.723906
    13  O    4.217263   6.061909   5.691742   3.877966   4.881809
    14  O    4.802376   6.091655   4.855549   2.483377   5.753402
    15  C    3.924744   5.780133   7.176071   6.902878   3.412356
    16  C    4.001037   5.525431   7.080500   7.121988   3.402134
    17  C    5.389206   6.710477   8.436143   8.599179   4.663286
    18  C    6.340710   7.526665   9.123350   9.268704   5.716727
    19  C    6.036750   7.314560   9.241850   9.499178   5.162038
    20  C    7.643640   8.744045  10.443774  10.654867   6.946891
    21  H    6.230842   7.376872   8.751213   8.816029   5.763028
    22  C    7.394526   8.561591  10.547762  10.857864   6.498768
    23  H    5.656784   6.974289   8.959566   9.234698   4.727409
    24  C    8.109724   9.213861  11.100593  11.387217   7.288915
    25  H    8.434520   9.463628  11.064067  11.255984   7.800404
    26  H    8.024955   9.155317  11.234063  11.594668   7.073729
    27  H    9.175287  10.223698  12.147537  12.467123   8.335593
    28  C    4.466593   5.986504   6.445832   5.761290   4.640212
    29  C    3.534969   4.772322   5.467219   5.286380   3.672269
    30  C    3.460085   4.235485   4.464281   4.416459   3.899092
    31  C    4.342858   5.112124   4.657136   4.051525   4.988271
    32  C    5.134321   6.264048   5.769444   4.642007   5.746305
    33  C    5.162467   6.617864   6.559908   5.463779   5.571481
    34  H    4.960697   6.625970   7.317127   6.626836   4.946953
    35  H    3.202608   3.442502   3.850418   4.397412   3.615926
    36  H    4.741034   5.132849   4.238233   3.734586   5.497525
    37  H    6.041048   7.618767   7.499967   6.170124   6.427971
    38  S    3.440656   4.478569   5.943299   6.319129   3.048344
    39  C    6.351009   7.391340   6.458315   4.971326   7.072333
    40  H    6.370939   7.183140   5.918276   4.393316   7.202522
    41  H    7.222987   8.171063   7.294239   5.970265   7.880824
    42  H    6.684430   7.943554   7.002292   5.216217   7.406939
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387943   0.000000
    13  O    2.829892   1.255946   0.000000
    14  O    4.576001   1.242957   2.246602   0.000000
    15  C    2.132921   5.355855   4.890225   6.463697   0.000000
    16  C    3.121453   5.967313   5.742272   6.979781   1.340477
    17  C    4.471415   7.431195   7.140762   8.430656   2.403430
    18  C    5.499623   8.176030   7.971264   9.057185   3.547243
    19  C    5.045540   8.261381   7.842308   9.348360   2.956427
    20  C    6.750385   9.531861   9.271452  10.420421   4.705758
    21  H    5.512108   7.822932   7.736566   8.593534   3.818190
    22  C    6.389800   9.608651   9.164978  10.677896   4.282078
    23  H    4.669102   7.975566   7.493756   9.126953   2.775091
    24  C    7.138080  10.184780   9.813974  11.167996   5.008669
    25  H    7.585964  10.186451   9.979818  10.996507   5.615071
    26  H    7.007516  10.314601   9.804144  11.428937   4.974397
    27  H    8.194309  11.256367  10.865667  12.234619   6.064351
    28  C    3.587132   4.603277   4.733364   5.172281   3.462015
    29  C    3.633916   4.690250   5.017994   5.321419   3.453539
    30  C    4.384186   4.497609   5.157350   4.896820   4.647694
    31  C    4.983497   4.208553   5.027047   4.264507   5.586877
    32  C    4.956129   4.101763   4.735836   4.062395   5.607906
    33  C    4.286026   4.299828   4.572140   4.557300   4.643640
    34  H    3.517054   5.165334   5.040437   5.849156   2.946928
    35  H    4.857431   4.981152   5.720550   5.395446   5.078250
    36  H    5.797253   4.524759   5.523620   4.356793   6.544609
    37  H    4.699844   4.681977   4.770048   4.863804   5.059150
    38  S    3.837241   5.808731   5.969493   6.646633   2.880453
    39  C    6.095180   4.539309   5.243300   4.091164   6.955185
    40  H    6.513664   4.483746   5.387009   3.827253   7.557259
    41  H    6.961088   5.626031   6.286344   5.175685   7.597052
    42  H    5.990485   4.304180   4.838410   3.803612   6.996632
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499166   0.000000
    18  C    2.524409   1.399269   0.000000
    19  C    2.513138   1.397699   2.404658   0.000000
    20  C    3.800980   2.422995   1.389174   2.776712   0.000000
    21  H    2.731511   2.153083   1.084931   3.390045   2.144880
    22  C    3.795996   2.424427   2.778431   1.391451   2.404483
    23  H    2.705364   2.146285   3.386713   1.084511   3.861195
    24  C    4.304103   2.805522   2.412788   2.411830   1.392805
    25  H    4.666860   3.402115   2.144239   3.861621   1.084928
    26  H    4.658554   3.403141   3.863293   2.146493   3.390415
    27  H    5.388755   3.890227   3.395842   3.396128   2.153248
    28  C    3.157328   4.176321   4.257037   5.469630   5.566851
    29  C    2.852394   3.994691   4.208776   5.269709   5.571624
    30  C    4.103535   5.274899   5.468932   6.510010   6.801570
    31  C    5.220590   6.404112   6.508577   7.676068   7.825271
    32  C    5.413820   6.541780   6.566377   7.835177   7.848470
    33  C    4.514511   5.539146   5.540053   6.819053   6.792137
    34  H    2.729587   3.533570   3.592805   4.780405   4.841984
    35  H    4.438156   5.571150   5.832402   6.715602   7.127785
    36  H    6.174376   7.371887   7.482922   8.622409   8.787614
    37  H    5.083677   5.988859   5.924175   7.220473   7.083019
    38  S    1.804921   2.750842   3.189525   3.901310   4.507746
    39  C    6.863987   7.975385   7.946166   9.264383   9.184607
    40  H    7.472835   8.667811   8.716389   9.936966   9.992080
    41  H    7.381456   8.355340   8.144408   9.692890   9.299639
    42  H    7.094180   8.216252   8.251019   9.448492   9.476941
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863344   0.000000
    23  H    4.285241   2.150869   0.000000
    24  C    3.393270   1.390582   3.394579   0.000000
    25  H    2.463382   3.389677   4.946104   2.151989   0.000000
    26  H    4.948207   1.084921   2.472407   2.150640   4.290065
    27  H    4.288069   2.152174   4.292202   1.084706   2.482008
    28  C    3.565271   6.543946   5.803746   6.589706   5.959930
    29  C    3.578751   6.412534   5.536550   6.544592   6.036794
    30  C    4.784183   7.664786   6.708873   7.796195   7.203284
    31  C    5.723808   8.821799   7.884776   8.892593   8.138032
    32  C    5.744230   8.939661   8.092177   8.950398   8.109215
    33  C    4.765711   7.873473   7.129831   7.866360   7.076802
    34  H    3.020405   5.782030   5.178828   5.812030   5.272262
    35  H    5.231945   7.867082   6.855426   8.052526   7.559841
    36  H    6.691984   9.777461   8.795446   9.856344   9.078890
    37  H    5.174293   8.202030   7.557361   8.145770   7.313347
    38  S    2.908961   5.037031   4.168997   5.290411   5.143887
    39  C    7.087436  10.349101   9.517633  10.318084   9.372255
    40  H    7.874619  11.075479  10.123405  11.105127  10.213727
    41  H    7.204129  10.684660  10.052399  10.512811   9.360537
    42  H    7.453357  10.539534   9.657322  10.556556   9.699130
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482226   0.000000
    28  C    7.525890   7.595034   0.000000
    29  C    7.375444   7.578621   1.393582   0.000000
    30  C    8.609343   8.816652   2.405865   1.394124   0.000000
    31  C    9.787230   9.899751   2.773535   2.412037   1.389540
    32  C    9.921656   9.937175   2.429581   2.813272   2.426631
    33  C    8.853882   8.840526   1.388917   2.408942   2.769427
    34  H    6.755530   6.799200   1.084528   2.154241   3.392697
    35  H    8.766929   9.062193   3.393378   2.155700   1.085137
    36  H   10.731313  10.858359   3.859178   3.389750   2.139303
    37  H    9.167454   9.074980   2.138666   3.387305   3.855360
    38  S    5.952428   6.332363   2.799638   1.780888   2.719821
    39  C   11.332726  11.280147   3.807534   4.317820   3.809820
    40  H   12.043022  12.089877   4.568937   4.826605   4.039402
    41  H   11.705236  11.422108   4.251733   4.813718   4.346116
    42  H   11.491364  11.516905   4.076175   4.819731   4.525158
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394570   0.000000
    33  C    2.390563   1.396217   0.000000
    34  H    3.858006   3.406438   2.145423   0.000000
    35  H    2.144151   3.402726   3.854176   4.296142   0.000000
    36  H    1.085746   2.149332   3.379330   4.943660   2.453236
    37  H    3.378515   2.149685   1.086025   2.455554   4.940029
    38  S    4.026565   4.592346   4.078830   2.969400   2.835117
    39  C    2.527787   1.504571   2.522903   4.667784   4.670981
    40  H    2.663045   2.156209   3.405796   5.512289   4.714910
    41  H    3.110852   2.152460   2.984330   5.047865   5.192906
    42  H    3.355904   2.154987   2.718793   4.775462   5.447533
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.282669   0.000000
    38  S    4.858294   4.937832   0.000000
    39  C    2.734455   2.723457   6.096696   0.000000
    40  H    2.438542   3.742859   6.565510   1.092339   0.000000
    41  H    3.268604   3.044526   6.558176   1.095433   1.766752
    42  H    3.665414   2.548096   6.584283   1.092987   1.771748
                   41         42
    41  H    0.000000
    42  H    1.764335   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.939473   -0.966518    3.066595
      2          6           0       -3.247858   -0.557046    2.834124
      3          6           0       -3.735574   -0.498614    1.534788
      4          6           0       -2.937567   -0.836946    0.440933
      5          6           0       -1.620429   -1.207142    0.703311
      6          6           0       -1.117637   -1.295134    1.994736
      7          1           0       -1.553085   -1.030474    4.077928
      8          1           0       -3.891446   -0.293745    3.666588
      9          1           0       -4.756938   -0.191911    1.339283
     10          1           0       -0.095119   -1.606056    2.168259
     11         53           0       -0.259457   -1.661270   -0.896240
     12          6           0       -3.548130   -0.850103   -0.965515
     13          8           0       -2.939864   -1.566327   -1.798844
     14          8           0       -4.584186   -0.185456   -1.138070
     15          6           0        1.790177   -1.131463   -0.636129
     16          6           0        2.270037   -0.182378    0.179869
     17          6           0        3.750584    0.042313    0.109209
     18          6           0        4.279666    1.327420   -0.053662
     19          6           0        4.632158   -1.040401    0.173383
     20          6           0        5.650336    1.519642   -0.172478
     21          1           0        3.611318    2.180922   -0.097491
     22          6           0        6.005517   -0.846962    0.061126
     23          1           0        4.233344   -2.038587    0.317387
     24          6           0        6.519681    0.432955   -0.115408
     25          1           0        6.041629    2.522066   -0.310698
     26          1           0        6.674218   -1.699427    0.117649
     27          1           0        7.590155    0.585440   -0.201556
     28          6           0        0.139241    1.903434   -0.858311
     29          6           0        0.123183    1.665603    0.514733
     30          6           0       -0.973056    2.084527    1.267292
     31          6           0       -2.036890    2.730445    0.649337
     32          6           0       -2.045137    2.958871   -0.726374
     33          6           0       -0.940297    2.531859   -1.465572
     34          1           0        0.982731    1.580673   -1.458771
     35          1           0       -1.012156    1.887736    2.333719
     36          1           0       -2.887209    3.039680    1.249483
     37          1           0       -0.921721    2.691813   -2.539593
     38         16           0        1.468351    0.891942    1.388537
     39          6           0       -3.198293    3.655129   -1.396588
     40          1           0       -4.104252    3.595527   -0.789224
     41          1           0       -2.972786    4.715227   -1.555689
     42          1           0       -3.410105    3.214681   -2.374219
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2631784           0.1132205           0.1011110
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3361.5430712607 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3361.5060009044 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3361.5005866790 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.20D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  9.06D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999737    0.022875    0.001635   -0.000318 Ang=   2.63 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37828803.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.66D-15 for   2519.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.24D-15 for   2530   2321.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.66D-15 for   3551.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.98D-15 for   3037   2530.
 Error on total polarization charges =  0.06425
 SCF Done:  E(RwB97XD) =  -8316.25187557     A.U. after   16 cycles
            NFock= 16  Conv=0.28D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000045527   -0.000189972   -0.000068448
      2        6          -0.000018237    0.000028023   -0.000059300
      3        6          -0.000015913    0.000240958    0.000124127
      4        6          -0.000048128   -0.000289950    0.000085111
      5        6          -0.000381605    0.000015735   -0.000126956
      6        6           0.000262481   -0.000102477    0.000356660
      7        1           0.000031744    0.000016632   -0.000026058
      8        1          -0.000005704   -0.000003574   -0.000001227
      9        1           0.000074379   -0.000001680    0.000009886
     10        1           0.000057523   -0.000068832    0.000039364
     11       53           0.000054296    0.000054865   -0.000310121
     12        6          -0.000077907    0.000279887    0.000410786
     13        8          -0.000098788    0.000052830   -0.000105773
     14        8           0.000166077   -0.000327771   -0.000420705
     15        6          -0.000005291   -0.000009697   -0.000106024
     16        6          -0.000175526   -0.000250931   -0.000183652
     17        6          -0.000072470    0.000178114    0.000080241
     18        6           0.000045486   -0.000040920    0.000025929
     19        6          -0.000014166    0.000036402   -0.000057365
     20        6           0.000036473    0.000030286    0.000023531
     21        1          -0.000004077   -0.000038534    0.000001494
     22        6           0.000000016    0.000050447   -0.000092432
     23        1           0.000104265   -0.000035623    0.000068941
     24        6          -0.000002948   -0.000085330    0.000058918
     25        1          -0.000012234    0.000007684   -0.000010446
     26        1          -0.000003754   -0.000011097    0.000002332
     27        1           0.000001261   -0.000010470    0.000003192
     28        6           0.000133061    0.000029061    0.000260168
     29        6          -0.000074021   -0.000209965   -0.000269090
     30        6          -0.000244254    0.000171517   -0.000034315
     31        6           0.000080092   -0.000256119    0.000278344
     32        6           0.000067069    0.000258402   -0.000295785
     33        6          -0.000061662    0.000029268    0.000090322
     34        1           0.000006705   -0.000037137    0.000021300
     35        1           0.000122915    0.000143376   -0.000171734
     36        1          -0.000044557    0.000011099    0.000020637
     37        1           0.000026355   -0.000022760    0.000014420
     38       16           0.000219814    0.000306529    0.000295671
     39        6          -0.000029104    0.000026352    0.000004891
     40        1           0.000009167    0.000003381    0.000046968
     41        1          -0.000036625   -0.000023141   -0.000014408
     42        1          -0.000026683    0.000045133    0.000030605
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000420705 RMS     0.000139634

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001325388 RMS     0.000216764
 Search for a local minimum.
 Step number  79 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   58   60   61   63
                                                     67   66   64   69   70
                                                     71   72   73   74   75
                                                     76   77   78   79
 DE= -3.34D-05 DEPred=-1.95D-05 R= 1.72D+00
 TightC=F SS=  1.41D+00  RLast= 3.13D-01 DXNew= 8.4090D-02 9.4036D-01
 Trust test= 1.72D+00 RLast= 3.13D-01 DXMaxT set to 8.41D-02
 ITU=  1 -1  1 -1 -1  1  1 -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1  1
 ITU= -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1
 ITU= -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1
 ITU=  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00013   0.00424   0.00515   0.00726   0.01009
     Eigenvalues ---    0.01319   0.01535   0.01675   0.01733   0.01756
     Eigenvalues ---    0.01764   0.01809   0.01851   0.01919   0.01973
     Eigenvalues ---    0.02088   0.02156   0.02236   0.02349   0.02396
     Eigenvalues ---    0.02413   0.02496   0.02546   0.02581   0.02695
     Eigenvalues ---    0.02700   0.02791   0.02797   0.02879   0.02895
     Eigenvalues ---    0.02955   0.03013   0.03591   0.04756   0.05588
     Eigenvalues ---    0.05721   0.07252   0.10486   0.10562   0.10707
     Eigenvalues ---    0.11091   0.11133   0.11243   0.11386   0.11602
     Eigenvalues ---    0.11801   0.12042   0.12142   0.12230   0.12242
     Eigenvalues ---    0.12273   0.12468   0.12537   0.12557   0.13441
     Eigenvalues ---    0.14029   0.15487   0.16621   0.16967   0.18249
     Eigenvalues ---    0.18643   0.18718   0.18852   0.19187   0.19349
     Eigenvalues ---    0.19450   0.19501   0.19596   0.20121   0.20430
     Eigenvalues ---    0.21006   0.21555   0.23514   0.24438   0.26168
     Eigenvalues ---    0.27108   0.28060   0.29020   0.31082   0.31866
     Eigenvalues ---    0.32693   0.33423   0.33854   0.34118   0.34805
     Eigenvalues ---    0.35767   0.36020   0.36066   0.36109   0.36132
     Eigenvalues ---    0.36158   0.36230   0.36262   0.36321   0.36415
     Eigenvalues ---    0.36495   0.36528   0.37030   0.39370   0.40853
     Eigenvalues ---    0.41845   0.42296   0.42407   0.42630   0.42841
     Eigenvalues ---    0.46543   0.47351   0.47719   0.47785   0.47870
     Eigenvalues ---    0.48043   0.49436   0.51615   0.51762   0.52394
     Eigenvalues ---    0.55027   0.58485   0.73901   0.81504   2.73555
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    79   78   77   76   75   74   73   72   71   70
 RFO step:  Lambda=-4.05957572D-05.
 DidBck=T Rises=F RFO-DIIS coefs:   -0.00009    0.53081   -0.41180    0.02532    0.61869
                  RFO-DIIS coefs:    1.91347   -2.00000    0.20167    0.34936   -0.22743
 Iteration  1 RMS(Cart)=  0.08974657 RMS(Int)=  0.00130926
 Iteration  2 RMS(Cart)=  0.00285001 RMS(Int)=  0.00000531
 Iteration  3 RMS(Cart)=  0.00000322 RMS(Int)=  0.00000519
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000519
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62772   0.00008   0.00012  -0.00008   0.00005   2.62778
    R2        2.62685  -0.00003   0.00024   0.00004   0.00028   2.62712
    R3        2.04944  -0.00002  -0.00005  -0.00000  -0.00005   2.04939
    R4        2.62499   0.00000   0.00007   0.00004   0.00010   2.62509
    R5        2.04975   0.00000   0.00000   0.00000   0.00001   2.04975
    R6        2.63737  -0.00003  -0.00035  -0.00005  -0.00040   2.63697
    R7        2.04883  -0.00007  -0.00020   0.00000  -0.00020   2.04863
    R8        2.63259  -0.00005  -0.00049  -0.00012  -0.00061   2.63198
    R9        2.89755   0.00010   0.00007  -0.00015  -0.00007   2.89747
   R10        2.62415   0.00045   0.00062  -0.00016   0.00046   2.62460
   R11        4.06051   0.00030   0.00050  -0.00045   0.00005   4.06056
   R12        2.04608   0.00007   0.00032  -0.00013   0.00018   2.04627
   R13        4.03064   0.00015   0.00445   0.00086   0.00531   4.03595
   R14        2.37339   0.00004   0.00070   0.00001   0.00071   2.37411
   R15        2.34885  -0.00037  -0.00082  -0.00006  -0.00088   2.34797
   R16        2.53314   0.00032   0.00110   0.00009   0.00119   2.53433
   R17        2.83301   0.00009   0.00051  -0.00020   0.00032   2.83333
   R18        3.41081   0.00026   0.00358  -0.00047   0.00312   3.41393
   R19        2.64424  -0.00002   0.00011  -0.00000   0.00010   2.64434
   R20        2.64127   0.00009   0.00035  -0.00007   0.00028   2.64155
   R21        2.62516   0.00003   0.00009  -0.00003   0.00007   2.62523
   R22        2.05022  -0.00002  -0.00021   0.00003  -0.00018   2.05005
   R23        2.62946  -0.00002  -0.00002  -0.00001  -0.00003   2.62943
   R24        2.04943  -0.00002  -0.00006   0.00001  -0.00005   2.04937
   R25        2.63202   0.00002  -0.00003   0.00000  -0.00002   2.63199
   R26        2.05022  -0.00000   0.00000  -0.00001  -0.00000   2.05021
   R27        2.62782  -0.00005  -0.00011   0.00000  -0.00011   2.62771
   R28        2.05020   0.00000   0.00001  -0.00001   0.00001   2.05021
   R29        2.04980  -0.00000  -0.00000  -0.00000  -0.00001   2.04979
   R30        2.63349  -0.00019   0.00142  -0.00012   0.00130   2.63479
   R31        2.62467   0.00013  -0.00190   0.00007  -0.00182   2.62285
   R32        2.04946  -0.00001   0.00014   0.00003   0.00016   2.04963
   R33        2.63451  -0.00003  -0.00215   0.00020  -0.00194   2.63257
   R34        3.36539   0.00015   0.00083   0.00015   0.00098   3.36637
   R35        2.62585  -0.00010   0.00143  -0.00008   0.00135   2.62720
   R36        2.05061  -0.00021  -0.00057   0.00012  -0.00044   2.05017
   R37        2.63536   0.00025  -0.00105   0.00012  -0.00093   2.63442
   R38        2.05176   0.00005   0.00001  -0.00004  -0.00002   2.05174
   R39        2.63847  -0.00001   0.00209  -0.00008   0.00201   2.64048
   R40        2.84323   0.00009   0.00017  -0.00017   0.00001   2.84323
   R41        2.05229  -0.00003   0.00006  -0.00001   0.00005   2.05234
   R42        2.06422   0.00001  -0.00033   0.00001  -0.00032   2.06390
   R43        2.07007  -0.00003  -0.00056   0.00001  -0.00055   2.06952
   R44        2.06545  -0.00002   0.00068   0.00001   0.00069   2.06614
    A1        2.09093   0.00002   0.00040  -0.00005   0.00035   2.09128
    A2        2.10423   0.00003   0.00009   0.00005   0.00014   2.10437
    A3        2.08802  -0.00005  -0.00050  -0.00000  -0.00050   2.08752
    A4        2.09339   0.00007   0.00032   0.00004   0.00036   2.09376
    A5        2.09609  -0.00003  -0.00017   0.00001  -0.00015   2.09593
    A6        2.09365  -0.00004  -0.00015  -0.00006  -0.00020   2.09344
    A7        2.12019  -0.00003  -0.00049  -0.00001  -0.00051   2.11968
    A8        2.10753   0.00001   0.00059  -0.00005   0.00054   2.10807
    A9        2.05545   0.00002  -0.00010   0.00006  -0.00004   2.05541
   A10        2.04588   0.00005   0.00011  -0.00010   0.00002   2.04590
   A11        2.08669   0.00019   0.00171   0.00008   0.00181   2.08850
   A12        2.14953  -0.00025  -0.00156   0.00005  -0.00148   2.14804
   A13        2.13451  -0.00001   0.00089   0.00017   0.00106   2.13557
   A14        2.11158  -0.00007   0.00003  -0.00015  -0.00012   2.11146
   A15        2.03709   0.00008  -0.00094  -0.00002  -0.00095   2.03614
   A16        2.08066  -0.00012  -0.00125  -0.00007  -0.00132   2.07934
   A17        2.09745  -0.00000  -0.00000  -0.00016  -0.00016   2.09729
   A18        2.10502   0.00012   0.00127   0.00022   0.00150   2.10652
   A19        2.05485   0.00033  -0.01455  -0.00098  -0.01553   2.03932
   A20        2.00496  -0.00002  -0.00014   0.00009  -0.00004   2.00492
   A21        2.04279   0.00038   0.00204  -0.00024   0.00179   2.04458
   A22        2.23511  -0.00037  -0.00190   0.00017  -0.00173   2.23338
   A23        2.20695   0.00133  -0.00920  -0.00144  -0.01064   2.19630
   A24        2.01635  -0.00028   0.00047   0.00019   0.00067   2.01702
   A25        2.30509   0.00105   0.00328  -0.00086   0.00242   2.30752
   A26        1.96168  -0.00077  -0.00371   0.00065  -0.00304   1.95863
   A27        2.11362   0.00004   0.00136  -0.00039   0.00097   2.11458
   A28        2.09975   0.00003  -0.00046   0.00025  -0.00021   2.09954
   A29        2.06951  -0.00007  -0.00087   0.00013  -0.00074   2.06877
   A30        2.10611   0.00004   0.00051  -0.00005   0.00046   2.10657
   A31        2.08780  -0.00005  -0.00028   0.00000  -0.00027   2.08753
   A32        2.08922   0.00001  -0.00024   0.00005  -0.00018   2.08904
   A33        2.10730   0.00004   0.00053  -0.00010   0.00042   2.10773
   A34        2.07960   0.00007   0.00060   0.00005   0.00065   2.08025
   A35        2.09627  -0.00011  -0.00114   0.00005  -0.00108   2.09518
   A36        2.09947  -0.00001   0.00000  -0.00003  -0.00003   2.09944
   A37        2.08818  -0.00000  -0.00020   0.00003  -0.00017   2.08801
   A38        2.09554   0.00002   0.00019   0.00001   0.00020   2.09574
   A39        2.09802   0.00001   0.00001   0.00002   0.00003   2.09805
   A40        2.08853  -0.00001  -0.00013  -0.00002  -0.00015   2.08837
   A41        2.09662   0.00001   0.00012  -0.00000   0.00012   2.09674
   A42        2.08580   0.00000  -0.00017   0.00004  -0.00014   2.08567
   A43        2.09791   0.00001   0.00013  -0.00001   0.00012   2.09803
   A44        2.09945  -0.00001   0.00004  -0.00002   0.00002   2.09947
   A45        2.09328   0.00006   0.00024  -0.00005   0.00021   2.09350
   A46        2.09864  -0.00007  -0.00081  -0.00007  -0.00087   2.09777
   A47        2.09104   0.00001   0.00053   0.00011   0.00065   2.09168
   A48        2.08246  -0.00010  -0.00014   0.00006  -0.00007   2.08239
   A49        2.15180  -0.00004  -0.00630   0.00042  -0.00588   2.14591
   A50        2.04837   0.00013   0.00603  -0.00048   0.00555   2.05391
   A51        2.09628   0.00018   0.00071  -0.00008   0.00064   2.09693
   A52        2.09941  -0.00022  -0.00178   0.00001  -0.00176   2.09765
   A53        2.08721   0.00004   0.00103   0.00007   0.00111   2.08832
   A54        2.11691  -0.00007  -0.00090   0.00006  -0.00083   2.11608
   A55        2.07850   0.00006   0.00064  -0.00001   0.00063   2.07913
   A56        2.08747   0.00002   0.00025  -0.00005   0.00020   2.08768
   A57        2.05725  -0.00011   0.00045  -0.00005   0.00041   2.05766
   A58        2.11737  -0.00011   0.00180   0.00000   0.00181   2.11918
   A59        2.10852   0.00022  -0.00224   0.00005  -0.00219   2.10633
   A60        2.11993   0.00004  -0.00047   0.00007  -0.00039   2.11954
   A61        2.07800  -0.00005   0.00059  -0.00010   0.00049   2.07848
   A62        2.08526   0.00001  -0.00011   0.00002  -0.00010   2.08516
   A63        1.83952   0.00046  -0.00525   0.00044  -0.00481   1.83471
   A64        1.94199  -0.00005  -0.00023   0.00007  -0.00016   1.94184
   A65        1.93345   0.00003   0.00078   0.00008   0.00086   1.93431
   A66        1.93958   0.00009  -0.00045  -0.00022  -0.00067   1.93891
   A67        1.88000  -0.00003   0.00257  -0.00001   0.00257   1.88257
   A68        1.89086   0.00000  -0.00054  -0.00035  -0.00087   1.88999
   A69        1.87545  -0.00005  -0.00217   0.00044  -0.00174   1.87371
    D1        0.01823   0.00006   0.00088   0.00025   0.00113   0.01936
    D2       -3.13515   0.00003   0.00161   0.00013   0.00173  -3.13342
    D3       -3.12508   0.00002  -0.00117   0.00030  -0.00087  -3.12595
    D4        0.00472  -0.00001  -0.00044   0.00018  -0.00027   0.00446
    D5        0.00088  -0.00007  -0.00339   0.00019  -0.00320  -0.00232
    D6        3.13189  -0.00001  -0.00060   0.00010  -0.00049   3.13140
    D7       -3.13901  -0.00002  -0.00136   0.00014  -0.00122  -3.14023
    D8       -0.00800   0.00004   0.00143   0.00006   0.00149  -0.00651
    D9       -0.00589   0.00002   0.00236  -0.00034   0.00201  -0.00388
   D10        3.12953  -0.00005   0.00129  -0.00024   0.00104   3.13058
   D11       -3.13572   0.00005   0.00162  -0.00021   0.00141  -3.13431
   D12       -0.00029  -0.00002   0.00056  -0.00012   0.00044   0.00015
   D13       -0.02481  -0.00010  -0.00290  -0.00002  -0.00292  -0.02772
   D14        3.06825  -0.00014   0.00494   0.00049   0.00541   3.07366
   D15        3.12278  -0.00003  -0.00187  -0.00012  -0.00198   3.12079
   D16       -0.06736  -0.00008   0.00597   0.00039   0.00635  -0.06101
   D17        0.04483   0.00010   0.00032   0.00049   0.00082   0.04565
   D18       -3.09045  -0.00001   0.00091   0.00055   0.00147  -3.08898
   D19       -3.04632   0.00013  -0.00788  -0.00004  -0.00792  -3.05425
   D20        0.10158   0.00002  -0.00729   0.00003  -0.00727   0.09431
   D21       -2.74432   0.00003  -0.02471  -0.00010  -0.02481  -2.76912
   D22        0.37211  -0.00026  -0.02471   0.00051  -0.02420   0.34791
   D23        0.34571  -0.00001  -0.01635   0.00044  -0.01591   0.32980
   D24       -2.82105  -0.00029  -0.01635   0.00105  -0.01530  -2.83635
   D25       -0.03348  -0.00002   0.00282  -0.00058   0.00224  -0.03124
   D26        3.11875  -0.00007   0.00001  -0.00049  -0.00048   3.11827
   D27        3.10205   0.00009   0.00226  -0.00064   0.00162   3.10367
   D28       -0.02890   0.00003  -0.00055  -0.00055  -0.00110  -0.03000
   D29        2.54079   0.00024   0.03427   0.00004   0.03431   2.57511
   D30       -0.59482   0.00013   0.03482   0.00010   0.03492  -0.55990
   D31       -0.41153  -0.00088  -0.05292  -0.00252  -0.05544  -0.46697
   D32       -3.07963  -0.00089  -0.00085   0.00070  -0.00013  -3.07976
   D33        0.07553  -0.00088  -0.00869   0.00208  -0.00662   0.06891
   D34        2.26133   0.00006  -0.00128   0.00125  -0.00002   2.26131
   D35       -0.85335   0.00001  -0.00209   0.00138  -0.00069  -0.85404
   D36       -0.89116   0.00007   0.00510   0.00013   0.00521  -0.88595
   D37        2.27735   0.00002   0.00429   0.00026   0.00454   2.28189
   D38       -0.90971  -0.00081   0.01701  -0.00292   0.01410  -0.89561
   D39        2.24513  -0.00081   0.00933  -0.00157   0.00776   2.25288
   D40       -3.09569  -0.00006  -0.00076   0.00009  -0.00067  -3.09636
   D41        0.03513  -0.00003  -0.00066   0.00001  -0.00064   0.03448
   D42        0.01943  -0.00000   0.00004  -0.00003   0.00001   0.01944
   D43       -3.13293   0.00002   0.00014  -0.00011   0.00003  -3.13290
   D44        3.10160   0.00004   0.00040  -0.00001   0.00039   3.10199
   D45       -0.04530  -0.00000  -0.00195   0.00015  -0.00181  -0.04710
   D46       -0.01374  -0.00001  -0.00042   0.00012  -0.00029  -0.01403
   D47        3.12254  -0.00006  -0.00277   0.00028  -0.00249   3.12005
   D48       -0.01291   0.00000  -0.00022   0.00000  -0.00022  -0.01313
   D49        3.12818   0.00001  -0.00028  -0.00003  -0.00031   3.12787
   D50        3.13946  -0.00002  -0.00032   0.00008  -0.00024   3.13922
   D51       -0.00263  -0.00002  -0.00038   0.00004  -0.00034  -0.00297
   D52        0.00148   0.00003   0.00098  -0.00018   0.00080   0.00228
   D53        3.13705  -0.00001  -0.00051  -0.00009  -0.00060   3.13645
   D54       -3.13475   0.00007   0.00334  -0.00034   0.00300  -3.13175
   D55        0.00081   0.00003   0.00186  -0.00025   0.00161   0.00243
   D56        0.00031   0.00001   0.00075  -0.00006   0.00070   0.00101
   D57       -3.13429   0.00001   0.00057  -0.00003   0.00053  -3.13376
   D58       -3.14078   0.00001   0.00082  -0.00002   0.00079  -3.13999
   D59        0.00780   0.00000   0.00063   0.00000   0.00063   0.00843
   D60        0.00537  -0.00003  -0.00113   0.00014  -0.00099   0.00438
   D61        3.13996  -0.00003  -0.00094   0.00012  -0.00082   3.13914
   D62       -3.13017   0.00001   0.00036   0.00005   0.00041  -3.12976
   D63        0.00442   0.00002   0.00055   0.00003   0.00058   0.00500
   D64       -0.01877  -0.00002  -0.00270   0.00055  -0.00214  -0.02092
   D65       -3.12346   0.00028   0.00861   0.00066   0.00927  -3.11420
   D66       -3.13759  -0.00008  -0.00232   0.00067  -0.00164  -3.13923
   D67        0.04091   0.00022   0.00899   0.00078   0.00977   0.05068
   D68        0.02033   0.00002   0.00050  -0.00016   0.00034   0.02066
   D69       -3.11987  -0.00003  -0.00082   0.00009  -0.00074  -3.12060
   D70        3.13924   0.00008   0.00010  -0.00029  -0.00018   3.13905
   D71       -0.00095   0.00004  -0.00122  -0.00004  -0.00126  -0.00221
   D72        0.00156   0.00002   0.00247  -0.00034   0.00213   0.00369
   D73        3.11759   0.00011   0.00222  -0.00027   0.00194   3.11953
   D74        3.10842  -0.00026  -0.00849  -0.00042  -0.00891   3.09950
   D75       -0.05874  -0.00018  -0.00874  -0.00036  -0.00910  -0.06785
   D76       -0.49535  -0.00027  -0.07528   0.00167  -0.07360  -0.56895
   D77        2.68247   0.00003  -0.06403   0.00177  -0.06226   2.62021
   D78        0.01479  -0.00003  -0.00006  -0.00027  -0.00033   0.01446
   D79        3.12970   0.00003   0.00007  -0.00020  -0.00014   3.12956
   D80       -3.10142  -0.00011   0.00024  -0.00033  -0.00010  -3.10152
   D81        0.01349  -0.00005   0.00036  -0.00027   0.00009   0.01358
   D82       -0.01338   0.00004  -0.00210   0.00065  -0.00145  -0.01483
   D83        3.13888   0.00006  -0.00578   0.00066  -0.00513   3.13376
   D84       -3.12815  -0.00003  -0.00223   0.00058  -0.00165  -3.12980
   D85        0.02411  -0.00000  -0.00591   0.00059  -0.00533   0.01879
   D86       -0.00420  -0.00003   0.00189  -0.00043   0.00145  -0.00275
   D87        3.13598   0.00002   0.00322  -0.00068   0.00253   3.13852
   D88        3.12678  -0.00005   0.00557  -0.00044   0.00513   3.13191
   D89       -0.01622  -0.00001   0.00690  -0.00069   0.00621  -0.01002
   D90       -0.37409   0.00002   0.14115  -0.00341   0.13773  -0.23637
   D91        1.71677  -0.00003   0.14477  -0.00332   0.14144   1.85822
   D92       -2.48285  -0.00001   0.14225  -0.00286   0.13940  -2.34345
   D93        2.77848   0.00004   0.13734  -0.00340   0.13393   2.91241
   D94       -1.41384  -0.00000   0.14096  -0.00331   0.13765  -1.27619
   D95        0.66973   0.00001   0.13844  -0.00285   0.13560   0.80533
         Item               Value     Threshold  Converged?
 Maximum Force            0.001325     0.000450     NO 
 RMS     Force            0.000217     0.000300     YES
 Maximum Displacement     0.299515     0.001800     NO 
 RMS     Displacement     0.089170     0.001200     NO 
 Predicted change in Energy=-9.826608D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.393825   -2.935679    2.205692
      2          6           0       -2.746698   -2.634590    2.318534
      3          6           0       -3.399437   -1.975670    1.284387
      4          6           0       -2.726099   -1.598254    0.121899
      5          6           0       -1.363608   -1.879314    0.055077
      6          6           0       -0.693517   -2.555109    1.066644
      7          1           0       -0.877817   -3.462596    3.000812
      8          1           0       -3.295525   -2.922766    3.208636
      9          1           0       -4.456066   -1.743433    1.354000
     10          1           0        0.362260   -2.778364    0.977045
     11         53           0       -0.189440   -1.265702   -1.636655
     12          6           0       -3.504944   -0.953389   -1.030703
     13          8           0       -2.946911   -1.030137   -2.153670
     14          8           0       -4.606973   -0.448598   -0.757742
     15          6           0        1.850564   -0.756992   -1.261214
     16          6           0        2.344943   -0.298427   -0.101955
     17          6           0        3.799602    0.064519   -0.117325
     18          6           0        4.241958    1.302658    0.361677
     19          6           0        4.742358   -0.823298   -0.643601
     20          6           0        5.585194    1.650534    0.293829
     21          1           0        3.526328    2.001745    0.781230
     22          6           0        6.088694   -0.477435   -0.705687
     23          1           0        4.414094   -1.793783   -0.999274
     24          6           0        6.515019    0.761427   -0.239823
     25          1           0        5.907310    2.620176    0.658659
     26          1           0        6.805740   -1.182262   -1.113270
     27          1           0        7.564565    1.031512   -0.285497
     28          6           0        0.052158    1.871676    0.167686
     29          6           0        0.130920    0.935920    1.198288
     30          6           0       -0.951971    0.777992    2.060332
     31          6           0       -2.098946    1.544567    1.888225
     32          6           0       -2.201700    2.469017    0.849819
     33          6           0       -1.106549    2.615877   -0.005443
     34          1           0        0.885954    2.004848   -0.513077
     35          1           0       -0.913958    0.039735    2.854399
     36          1           0       -2.937358    1.399930    2.562734
     37          1           0       -1.159990    3.326787   -0.824744
     38         16           0        1.591494   -0.032435    1.518312
     39          6           0       -3.444887    3.293540    0.653884
     40          1           0       -4.275991    2.903656    1.245570
     41          1           0       -3.275034    4.332166    0.956775
     42          1           0       -3.747553    3.305506   -0.396673
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390559   0.000000
     3  C    2.406845   1.389138   0.000000
     4  C    2.811735   2.428914   1.395423   0.000000
     5  C    2.396239   2.758010   2.380144   1.392782   0.000000
     6  C    1.390214   2.406055   2.775818   2.437110   1.388880
     7  H    1.084492   2.154951   3.393469   3.896160   3.379368
     8  H    2.150006   1.084683   2.147213   3.406835   3.842659
     9  H    3.394725   2.155557   1.084087   2.128834   3.356927
    10  H    2.148990   3.389084   3.858646   3.414952   2.153355
    11  I    4.359242   4.904788   4.397798   3.104471   2.148755
    12  C    4.342873   3.823449   2.532949   1.533278   2.573242
    13  O    5.004718   4.755519   3.594308   2.355786   2.847194
    14  O    5.029098   4.207452   2.821415   2.373428   3.636899
    15  C    5.224191   6.121666   5.960518   4.854541   3.650087
    16  C    5.124326   6.102559   6.142718   5.239764   4.034503
    17  C    6.431895   7.488167   7.612709   6.738458   5.519687
    18  C    7.288754   8.256665   8.365987   7.551596   6.453009
    19  C    7.087549   8.254755   8.445941   7.547476   6.235876
    20  C    8.567104   9.585517   9.739310   8.925345   7.797608
    21  H    7.114433   7.950457   8.002452   7.244830   6.285014
    22  C    8.396855   9.584538   9.809675   8.924220   7.621078
    23  H    6.731096   7.936734   8.142448   7.230326   5.873739
    24  C    9.066364  10.191052  10.397662   9.544486   8.314641
    25  H    9.304160  10.259610  10.398504   9.623878   8.571813
    26  H    9.017917  10.253565  10.513034   9.620532   8.281857
    27  H   10.109272  11.249153  11.476804  10.629178   9.396871
    28  C    5.418025   5.724175   5.287968   4.445360   4.010861
    29  C    4.281236   4.720612   4.576919   3.967772   3.386162
    30  C    3.742689   3.864380   3.764949   3.542825   3.354366
    31  C    4.546491   4.250894   3.801048   3.659310   3.952735
    32  C    5.630434   5.338628   4.623707   4.165040   4.499111
    33  C    5.982593   5.971462   5.291815   4.516422   4.502942
    34  H    6.082590   6.537474   6.118821   5.141251   4.524383
    35  H    3.082886   3.286047   3.564324   3.665164   3.423615
    36  H    4.616003   4.046398   3.639006   3.871875   4.417972
    37  H    6.961084   6.923572   6.130221   5.254033   5.283847
    38  S    4.220598   5.121667   5.360996   4.800351   3.779504
    39  C    6.739297   6.196874   5.306993   4.972858   5.607915
    40  H    6.582291   5.844840   4.957588   4.892034   5.725037
    41  H    7.610539   7.118231   6.317563   6.014003   6.561181
    42  H    7.159940   6.607481   5.553195   5.035787   5.724477
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144413   0.000000
     8  H    3.390243   2.485944   0.000000
     9  H    3.859815   4.297835   2.485430   0.000000
    10  H    1.082837   2.470142   4.287219   4.942616   0.000000
    11  I    3.037184   5.177481   5.989196   5.232241   3.069844
    12  C    3.855968   5.426880   4.679134   2.686188   4.724071
    13  O    4.215892   6.063554   5.697184   3.884596   4.879374
    14  O    4.804259   6.092414   4.855261   2.481697   5.755916
    15  C    3.889022   5.738399   7.152088   6.898260   3.363152
    16  C    3.961120   5.479536   7.047130   7.103631   3.353409
    17  C    5.334074   6.636382   8.386102   8.578435   4.592923
    18  C    6.303828   7.475612   9.097968   9.269250   5.664403
    19  C    5.955908   7.199584   9.157240   9.457699   5.063006
    20  C    7.596504   8.674236  10.405688  10.652224   6.881929
    21  H    6.217192   7.360847   8.756757   8.835895   5.735774
    22  C    7.311379   8.436918  10.457778  10.818365   6.396710
    23  H    5.561953   6.840317   8.855469   9.177155   4.614389
    24  C    8.041720   9.110330  11.032313  11.365708   7.201897
    25  H    8.397674   9.408706  11.041683  11.266062   7.745526
    26  H    7.929412   9.009031  11.124017  11.542556   6.959553
    27  H    9.104287  10.112896  12.074222  12.445234   8.245142
    28  C    4.578273   6.111131   6.590981   5.899190   4.730127
    29  C    3.589472   4.859381   5.538183   5.314472   3.728052
    30  C    3.487661   4.344260   4.528406   4.374377   3.943144
    31  C    4.411073   5.272636   4.809610   4.080729   5.057224
    32  C    5.250092   6.446974   5.985966   4.804279   5.841668
    33  C    5.297081   6.785111   6.767458   5.663120   5.676312
    34  H    5.077740   6.734334   7.457700   6.787692   5.037244
    35  H    3.158778   3.505577   3.817559   4.239979   3.618684
    36  H    4.787008   5.298848   4.385336   3.694353   5.555181
    37  H    6.196099   7.798091   7.738577   6.427921   6.544964
    38  S    3.433535   4.478985   5.924032   6.287090   3.056814
    39  C    6.476658   7.598901   6.722464   5.184953   7.174037
    40  H    6.531788   7.426818   6.225925   4.651840   7.339675
    41  H    7.356008   8.407322   7.596403   6.202058   7.986861
    42  H    6.768696   8.098488   7.210684   5.390606   7.469347
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.384861   0.000000
    13  O    2.815394   1.256322   0.000000
    14  O    4.577635   1.242493   2.245575   0.000000
    15  C    2.135733   5.364063   4.887418   6.484471   0.000000
    16  C    3.116732   5.959255   5.722644   6.984392   1.341109
    17  C    4.471051   7.431472   7.131649   8.446533   2.404602
    18  C    5.497916   8.187976   7.965472   9.089750   3.548901
    19  C    5.050199   8.257406   7.838875   9.357532   2.957755
    20  C    6.751118   9.548057   9.272166  10.459083   4.707632
    21  H    5.507205   7.839305   7.727146   8.632682   3.819737
    22  C    6.395547   9.610934   9.167567  10.695832   4.283516
    23  H    4.677355   7.963568   7.490006   9.124007   2.777632
    24  C    7.142140  10.196359   9.818383  11.199603   5.010587
    25  H    7.585437  10.208566   9.981544  11.044170   5.616793
    26  H    7.015228  10.313554   9.809168  11.441795   4.975591
    27  H    8.199232  11.270723  10.873436  12.270292   6.066348
    28  C    3.627280   4.697882   4.775315   5.286548   3.490833
    29  C    3.603702   4.664482   4.957222   5.309479   3.445617
    30  C    4.292534   4.366904   5.000694   4.775469   4.609018
    31  C    4.895773   4.091057   4.866729   4.155001   5.551105
    32  C    4.917303   4.116754   4.671228   4.108779   5.593249
    33  C    4.309130   4.420759   4.614676   4.712741   4.658082
    34  H    3.621517   5.319688   5.156892   6.020921   3.019592
    35  H    4.732722   4.774256   5.509835   5.188872   5.021516
    36  H    5.682562   4.332787   5.305637   4.150930   6.496082
    37  H    4.763625   4.884785   4.893048   5.112701   5.092268
    38  S    3.827073   5.772288   5.922498   6.616237   2.884071
    39  C    6.052370   4.569227   5.179239   4.164940   6.936584
    40  H    6.510811   4.544527   5.366191   3.919236   7.564323
    41  H    6.898035   5.651550   6.207804   5.250651   7.555842
    42  H    5.923991   4.312660   4.746143   3.868109   6.970670
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499333   0.000000
    18  C    2.525291   1.399325   0.000000
    19  C    2.513259   1.397846   2.404303   0.000000
    20  C    3.801884   2.423392   1.389210   2.776507   0.000000
    21  H    2.732486   2.152888   1.084838   3.389652   2.144723
    22  C    3.796341   2.424835   2.778206   1.391436   2.404328
    23  H    2.706041   2.146793   3.386704   1.084482   3.860947
    24  C    4.304862   2.806097   2.412787   2.411788   1.392792
    25  H    4.667680   3.402347   2.144166   3.861412   1.084926
    26  H    4.658608   3.403415   3.863065   2.146390   3.390338
    27  H    5.389516   3.890798   3.395891   3.396088   2.153304
    28  C    3.168425   4.170178   4.232710   5.469831   5.538890
    29  C    2.848884   3.993671   4.211300   5.268089   5.574749
    30  C    4.087029   5.275289   5.489772   6.503904   6.827619
    31  C    5.206303   6.403565   6.526556   7.669444   7.848525
    32  C    5.407086   6.537018   6.566536   7.828766   7.849507
    33  C    4.518327   5.531027   5.519588   6.815049   6.767635
    34  H    2.757307   3.522902   3.538506   4.784067   4.781160
    35  H    4.413028   5.572199   5.864478   6.706321   7.168694
    36  H    6.155297   7.372426   7.509773   8.614021   8.822960
    37  H    5.094031   5.978326   5.889460   7.217599   7.039783
    38  S    1.806572   2.749627   3.185158   3.902214   4.503486
    39  C    6.855337   7.968937   7.945853   9.255420   9.185394
    40  H    7.477026   8.667951   8.712055   9.939304   9.985945
    41  H    7.358494   8.331685   8.126329   9.665329   9.280856
    42  H    7.084751   8.218369   8.271565   9.443865   9.503468
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863026   0.000000
    23  H    4.285365   2.150174   0.000000
    24  C    3.393112   1.390526   3.394076   0.000000
    25  H    2.463037   3.389621   4.945853   2.152098   0.000000
    26  H    4.947885   1.084924   2.471219   2.150664   4.290156
    27  H    4.287962   2.152133   4.291531   1.084702   2.482293
    28  C    3.530328   6.536120   5.815830   6.570182   5.923184
    29  C    3.583116   6.412313   5.534089   6.546399   6.041076
    30  C    4.815479   7.667980   6.691029   7.813253   7.239341
    31  C    5.751362   8.823509   7.867777   8.907429   8.171224
    32  C    5.747465   8.934864   8.084512   8.948987   8.112671
    33  C    4.739153   7.863234   7.135146   7.847434   7.045230
    34  H    2.940547   5.767783   5.207087   5.771234   5.192842
    35  H    5.278604   7.872662   6.826472   8.079898   7.616406
    36  H    6.731655   9.781446   8.771063   9.879749   9.129220
    37  H    5.128008   8.187167   7.571071   8.113505   7.255792
    38  S    2.902544   5.036765   4.172248   5.287945   5.138250
    39  C    7.091036  10.342042   9.506701  10.315524   9.376408
    40  H    7.867989  11.075462  10.130293  11.101416  10.204139
    41  H    7.191676  10.657177  10.023775  10.489383   9.345332
    42  H    7.483088  10.543144   9.642529  10.574371   9.736518
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482301   0.000000
    28  C    7.521852   7.572814   0.000000
    29  C    7.374498   7.580887   1.394268   0.000000
    30  C    8.607928   8.837340   2.405520   1.393095   0.000000
    31  C    9.784579   9.918253   2.773896   2.412212   1.390255
    32  C    9.915620   9.936564   2.429402   2.812993   2.426258
    33  C    8.846324   8.819120   1.387952   2.408849   2.769322
    34  H    6.749945   6.753001   1.084615   2.154404   3.391987
    35  H    8.765238   9.095489   3.392317   2.153513   1.084902
    36  H   10.728871  10.887541   3.859534   3.389889   2.140322
    37  H    9.157927   9.037530   2.138122   3.387529   3.855294
    38  S    5.952788   6.329557   2.796317   1.781405   2.723929
    39  C   11.323912  11.278619   3.806232   4.317539   3.810604
    40  H   12.044235  12.085026   4.578175   4.826498   4.028820
    41  H   11.675444  11.398880   4.212704   4.815946   4.387096
    42  H   11.490238  11.538953   4.100265   4.816783   4.498942
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394078   0.000000
    33  C    2.391346   1.397282   0.000000
    34  H    3.858463   3.406838   2.145022   0.000000
    35  H    2.145276   3.402651   3.853868   4.294327   0.000000
    36  H    1.085733   2.149003   3.380225   4.944113   2.455473
    37  H    3.379075   2.150602   1.086049   2.455717   4.939771
    38  S    4.030275   4.592653   4.076128   2.962237   2.840357
    39  C    2.528648   1.504574   2.522253   4.666766   4.672806
    40  H    2.645686   2.155971   3.419534   5.526877   4.700388
    41  H    3.165674   2.152861   2.928111   4.989057   5.253629
    42  H    3.322585   2.154790   2.757454   4.814006   5.409621
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283318   0.000000
    38  S    4.863434   4.934060   0.000000
    39  C    2.736247   2.721800   6.097087   0.000000
    40  H    2.405837   3.764930   6.566765   1.092170   0.000000
    41  H    3.360228   2.942449   6.561109   1.095143   1.768038
    42  H    3.611887   2.622819   6.581371   1.093353   1.771353
                   41         42
    41  H    0.000000
    42  H    1.763272   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.850080   -1.326245    3.003782
      2          6           0       -3.167771   -0.906155    2.859316
      3          6           0       -3.695365   -0.700703    1.590798
      4          6           0       -2.929053   -0.902231    0.442165
      5          6           0       -1.601998   -1.285462    0.620768
      6          6           0       -1.057817   -1.517001    1.877449
      7          1           0       -1.432520   -1.503585    3.988828
      8          1           0       -3.787476   -0.748650    3.735499
      9          1           0       -4.723900   -0.383082    1.462432
     10          1           0       -0.028189   -1.834912    1.983915
     11         53           0       -0.287083   -1.535048   -1.060260
     12          6           0       -3.577475   -0.750265   -0.938920
     13          8           0       -2.975364   -1.336542   -1.872777
     14          8           0       -4.632597   -0.097083   -1.001038
     15          6           0        1.773830   -1.068253   -0.750268
     16          6           0        2.255297   -0.200031    0.151373
     17          6           0        3.738984    0.013129    0.116272
     18          6           0        4.284551    1.300991    0.072934
     19          6           0        4.608293   -1.081317    0.094696
     20          6           0        5.658602    1.486596   -0.013318
     21          1           0        3.626318    2.162980    0.096974
     22          6           0        5.984924   -0.895319    0.014772
     23          1           0        4.198020   -2.083771    0.148210
     24          6           0        6.515299    0.388823   -0.042186
     25          1           0        6.062224    2.492623   -0.058748
     26          1           0        6.643365   -1.757526    0.004079
     27          1           0        7.588375    0.535393   -0.102220
     28          6           0        0.192595    2.043714   -0.714531
     29          6           0        0.121199    1.629438    0.614853
     30          6           0       -1.013868    1.932317    1.363584
     31          6           0       -2.063969    2.636716    0.785725
     32          6           0       -2.017201    3.039261   -0.548150
     33          6           0       -0.871456    2.728353   -1.285036
     34          1           0        1.068629    1.813749   -1.311247
     35          1           0       -1.093211    1.599215    2.393030
     36          1           0       -2.945480    2.854024    1.381150
     37          1           0       -0.809053    3.027223   -2.327286
     38         16           0        1.454209    0.782210    1.438681
     39          6           0       -3.155586    3.793035   -1.180326
     40          1           0       -4.051477    3.753302   -0.556920
     41          1           0       -2.892862    4.846422   -1.324162
     42          1           0       -3.402625    3.381433   -2.162659
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2617611           0.1131012           0.1016580
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3361.6873300997 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3361.6503921497 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3361.6450004040 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.15D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.74D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999038   -0.043769   -0.002063    0.001634 Ang=  -5.03 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38470683.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for   3578.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.13D-15 for   1711    191.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   3578.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.00D-15 for   3581   2425.
 Error on total polarization charges =  0.06443
 SCF Done:  E(RwB97XD) =  -8316.25179262     A.U. after   17 cycles
            NFock= 17  Conv=0.25D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.38
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000010924   -0.000019051   -0.000023774
      2        6          -0.000005558    0.000008967   -0.000012430
      3        6           0.000013834    0.000029648   -0.000028207
      4        6          -0.000071586   -0.000060339   -0.000026427
      5        6          -0.000077832    0.000048034    0.000085454
      6        6           0.000053246    0.000029541   -0.000020744
      7        1           0.000005796    0.000010515    0.000003215
      8        1          -0.000002334    0.000006077    0.000001867
      9        1          -0.000002840   -0.000002374    0.000002055
     10        1           0.000008171   -0.000020441    0.000043105
     11       53           0.000088267    0.000050217    0.000049827
     12        6           0.000006328   -0.000023103    0.000015354
     13        8          -0.000008342    0.000037713    0.000024192
     14        8           0.000165884    0.000126351    0.000028761
     15        6          -0.000028299   -0.000021842    0.000036020
     16        6           0.000013797   -0.000017765   -0.000004343
     17        6          -0.000014325    0.000053855   -0.000028309
     18        6           0.000002108   -0.000034337    0.000025276
     19        6          -0.000000593    0.000012245   -0.000019542
     20        6           0.000002644    0.000014638    0.000008465
     21        1           0.000007365    0.000011747   -0.000011242
     22        6           0.000003651    0.000033899   -0.000026849
     23        1           0.000017949   -0.000006308    0.000023192
     24        6           0.000007257   -0.000037413    0.000021749
     25        1          -0.000004726    0.000002225   -0.000007762
     26        1          -0.000001230   -0.000008101    0.000010587
     27        1           0.000001033    0.000000252    0.000002232
     28        6          -0.000045340   -0.000001567   -0.000041497
     29        6          -0.000037220   -0.000021058    0.000028803
     30        6           0.000079459    0.000032069    0.000045337
     31        6          -0.000018460   -0.000033973    0.000020839
     32        6          -0.000095735   -0.000061767   -0.000015932
     33        6           0.000019931    0.000015140   -0.000014466
     34        1           0.000002299   -0.000079827   -0.000071092
     35        1          -0.000039106   -0.000014628   -0.000016507
     36        1          -0.000006688    0.000010298   -0.000004220
     37        1           0.000007532   -0.000003008   -0.000007867
     38       16          -0.000019055   -0.000012678   -0.000054366
     39        6          -0.000011645   -0.000021860   -0.000003056
     40        1          -0.000008974    0.000002702   -0.000000822
     41        1          -0.000004011   -0.000004634   -0.000008715
     42        1          -0.000013577   -0.000030060   -0.000028157
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000165884 RMS     0.000035826

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001310198 RMS     0.000191948
 Search for a local minimum.
 Step number  80 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   19   45   51
                                                     52   53   54   55   56
                                                     57   58   59   60   61
                                                     63   65   67   66   68
                                                     64   69   70   71   72
                                                     73   74   75   76   77
                                                     78   79   80
 DE=  8.30D-05 DEPred=-9.83D-06 R=-8.44D+00
 Trust test=-8.44D+00 RLast= 3.63D-01 DXMaxT set to 5.00D-02
 ITU= -1  1 -1  1 -1 -1  1  1 -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1
 ITU=  1 -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1
 ITU=  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0
 ITU= -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00005   0.00337   0.00561   0.00795   0.00960
     Eigenvalues ---    0.01287   0.01483   0.01624   0.01664   0.01742
     Eigenvalues ---    0.01765   0.01775   0.01853   0.01979   0.01997
     Eigenvalues ---    0.02158   0.02211   0.02287   0.02351   0.02423
     Eigenvalues ---    0.02496   0.02543   0.02545   0.02591   0.02674
     Eigenvalues ---    0.02713   0.02816   0.02843   0.02897   0.02907
     Eigenvalues ---    0.02957   0.03043   0.03952   0.04831   0.05261
     Eigenvalues ---    0.05658   0.07116   0.09861   0.10564   0.10638
     Eigenvalues ---    0.10719   0.11107   0.11211   0.11426   0.11585
     Eigenvalues ---    0.11722   0.11949   0.12051   0.12167   0.12235
     Eigenvalues ---    0.12248   0.12413   0.12480   0.12683   0.13816
     Eigenvalues ---    0.13988   0.15299   0.16895   0.16928   0.18194
     Eigenvalues ---    0.18644   0.18764   0.18903   0.19238   0.19362
     Eigenvalues ---    0.19447   0.19507   0.19728   0.20125   0.20403
     Eigenvalues ---    0.20781   0.21575   0.23637   0.24722   0.26253
     Eigenvalues ---    0.27683   0.28437   0.28947   0.30963   0.31896
     Eigenvalues ---    0.32607   0.33312   0.33998   0.34421   0.34889
     Eigenvalues ---    0.35788   0.36039   0.36061   0.36097   0.36117
     Eigenvalues ---    0.36172   0.36255   0.36263   0.36331   0.36426
     Eigenvalues ---    0.36559   0.36653   0.36919   0.39336   0.41061
     Eigenvalues ---    0.41917   0.42341   0.42436   0.42699   0.42975
     Eigenvalues ---    0.46623   0.47518   0.47686   0.47852   0.47858
     Eigenvalues ---    0.48085   0.49347   0.51635   0.51760   0.52549
     Eigenvalues ---    0.55948   0.58664   0.77026   0.81590   2.48826
 Eigenvalue     1 is   5.33D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42784  -0.42627  -0.40970  -0.39494  -0.39336
                          D93       D76       D77       D89       D83
   1                   -0.37679   0.04924   0.04380  -0.03903   0.03837
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    80   79   78   77   76   75   74   73   72   71
 RFO step:  Lambda=-3.52379951D-05.
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.20002    0.79998    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.04786394 RMS(Int)=  0.00034688
 Iteration  2 RMS(Cart)=  0.00079858 RMS(Int)=  0.00000470
 Iteration  3 RMS(Cart)=  0.00000027 RMS(Int)=  0.00000470
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62778   0.00005  -0.00004   0.00025   0.00021   2.62799
    R2        2.62712  -0.00001  -0.00022  -0.00010  -0.00032   2.62680
    R3        2.04939  -0.00000   0.00004  -0.00003   0.00001   2.04940
    R4        2.62509   0.00001  -0.00008  -0.00017  -0.00025   2.62484
    R5        2.04975  -0.00000  -0.00000   0.00002   0.00002   2.04977
    R6        2.63697  -0.00006   0.00032  -0.00005   0.00028   2.63724
    R7        2.04863   0.00000   0.00016  -0.00016  -0.00000   2.04863
    R8        2.63198  -0.00011   0.00049  -0.00049  -0.00000   2.63197
    R9        2.89747  -0.00007   0.00006   0.00001   0.00006   2.89754
   R10        2.62460  -0.00000  -0.00036   0.00092   0.00055   2.62516
   R11        4.06056  -0.00005  -0.00004   0.00167   0.00163   4.06219
   R12        2.04627   0.00001  -0.00015   0.00023   0.00008   2.04634
   R13        4.03595  -0.00024  -0.00425  -0.00041  -0.00466   4.03129
   R14        2.37411  -0.00003  -0.00057   0.00029  -0.00028   2.37383
   R15        2.34797  -0.00009   0.00070  -0.00061   0.00009   2.34806
   R16        2.53433  -0.00025  -0.00096   0.00018  -0.00078   2.53355
   R17        2.83333   0.00003  -0.00025   0.00061   0.00036   2.83368
   R18        3.41393  -0.00006  -0.00249   0.00160  -0.00089   3.41303
   R19        2.64434  -0.00000  -0.00008   0.00001  -0.00007   2.64427
   R20        2.64155   0.00001  -0.00022   0.00032   0.00010   2.64165
   R21        2.62523   0.00001  -0.00006   0.00012   0.00006   2.62529
   R22        2.05005  -0.00000   0.00014  -0.00016  -0.00002   2.05003
   R23        2.62943  -0.00000   0.00002  -0.00008  -0.00005   2.62938
   R24        2.04937  -0.00001   0.00004  -0.00006  -0.00002   2.04936
   R25        2.63199   0.00001   0.00002  -0.00007  -0.00005   2.63195
   R26        2.05021  -0.00000   0.00000  -0.00001  -0.00001   2.05020
   R27        2.62771  -0.00002   0.00008  -0.00008   0.00000   2.62772
   R28        2.05021   0.00000  -0.00000   0.00001   0.00000   2.05021
   R29        2.04979   0.00000   0.00001  -0.00000   0.00000   2.04979
   R30        2.63479   0.00002  -0.00104   0.00016  -0.00088   2.63391
   R31        2.62285   0.00006   0.00146  -0.00041   0.00104   2.62389
   R32        2.04963   0.00004  -0.00013   0.00016   0.00003   2.04965
   R33        2.63257   0.00002   0.00156  -0.00064   0.00091   2.63348
   R34        3.36637   0.00003  -0.00078   0.00009  -0.00069   3.36568
   R35        2.62720  -0.00002  -0.00108   0.00008  -0.00100   2.62620
   R36        2.05017  -0.00000   0.00036  -0.00055  -0.00019   2.04997
   R37        2.63442  -0.00002   0.00074   0.00024   0.00098   2.63541
   R38        2.05174   0.00000   0.00002   0.00007   0.00009   2.05183
   R39        2.64048   0.00010  -0.00161   0.00059  -0.00102   2.63946
   R40        2.84323   0.00000  -0.00000   0.00025   0.00024   2.84347
   R41        2.05234   0.00000  -0.00004  -0.00002  -0.00006   2.05228
   R42        2.06390   0.00001   0.00026  -0.00006   0.00019   2.06409
   R43        2.06952  -0.00000   0.00044  -0.00032   0.00011   2.06963
   R44        2.06614   0.00002  -0.00055   0.00022  -0.00033   2.06580
    A1        2.09128   0.00000  -0.00028   0.00027  -0.00001   2.09127
    A2        2.10437   0.00000  -0.00011   0.00016   0.00004   2.10442
    A3        2.08752  -0.00001   0.00040  -0.00043  -0.00003   2.08749
    A4        2.09376   0.00002  -0.00029   0.00020  -0.00009   2.09367
    A5        2.09593  -0.00001   0.00012  -0.00008   0.00004   2.09597
    A6        2.09344  -0.00001   0.00016  -0.00012   0.00005   2.09349
    A7        2.11968  -0.00005   0.00041  -0.00029   0.00011   2.11980
    A8        2.10807   0.00002  -0.00043   0.00036  -0.00007   2.10800
    A9        2.05541   0.00003   0.00003  -0.00008  -0.00005   2.05536
   A10        2.04590   0.00002  -0.00001   0.00012   0.00011   2.04601
   A11        2.08850   0.00015  -0.00145   0.00082  -0.00062   2.08788
   A12        2.14804  -0.00016   0.00119  -0.00080   0.00040   2.14844
   A13        2.13557   0.00010  -0.00085   0.00041  -0.00044   2.13513
   A14        2.11146  -0.00028   0.00009   0.00005   0.00015   2.11161
   A15        2.03614   0.00019   0.00076  -0.00048   0.00028   2.03642
   A16        2.07934  -0.00009   0.00105  -0.00076   0.00029   2.07963
   A17        2.09729  -0.00000   0.00013  -0.00053  -0.00040   2.09689
   A18        2.10652   0.00009  -0.00120   0.00131   0.00011   2.10663
   A19        2.03932  -0.00019   0.01243  -0.00469   0.00774   2.04705
   A20        2.00492   0.00004   0.00003   0.00034   0.00038   2.00529
   A21        2.04458  -0.00003  -0.00143   0.00083  -0.00061   2.04398
   A22        2.23338  -0.00000   0.00139  -0.00118   0.00020   2.23358
   A23        2.19630  -0.00131   0.00851  -0.00151   0.00701   2.20331
   A24        2.01702   0.00033  -0.00054   0.00025  -0.00029   2.01673
   A25        2.30752  -0.00070  -0.00194   0.00295   0.00101   2.30853
   A26        1.95863   0.00037   0.00244  -0.00317  -0.00073   1.95790
   A27        2.11458   0.00004  -0.00077   0.00092   0.00015   2.11473
   A28        2.09954  -0.00002   0.00017  -0.00025  -0.00009   2.09946
   A29        2.06877  -0.00002   0.00059  -0.00064  -0.00005   2.06872
   A30        2.10657   0.00001  -0.00037   0.00040   0.00003   2.10660
   A31        2.08753   0.00001   0.00022  -0.00022  -0.00000   2.08752
   A32        2.08904  -0.00001   0.00015  -0.00017  -0.00002   2.08901
   A33        2.10773   0.00002  -0.00034   0.00034   0.00000   2.10773
   A34        2.08025   0.00000  -0.00052   0.00066   0.00015   2.08040
   A35        2.09518  -0.00002   0.00087  -0.00102  -0.00015   2.09503
   A36        2.09944   0.00000   0.00002  -0.00001   0.00001   2.09945
   A37        2.08801  -0.00000   0.00014  -0.00020  -0.00006   2.08795
   A38        2.09574   0.00000  -0.00016   0.00021   0.00005   2.09579
   A39        2.09805   0.00000  -0.00002   0.00006   0.00004   2.09809
   A40        2.08837  -0.00001   0.00012  -0.00019  -0.00007   2.08831
   A41        2.09674   0.00001  -0.00009   0.00012   0.00002   2.09676
   A42        2.08567  -0.00000   0.00011  -0.00014  -0.00003   2.08563
   A43        2.09803   0.00000  -0.00009   0.00012   0.00002   2.09805
   A44        2.09947   0.00000  -0.00002   0.00003   0.00001   2.09948
   A45        2.09350  -0.00005  -0.00017   0.00009  -0.00009   2.09341
   A46        2.09777   0.00000   0.00070  -0.00068   0.00001   2.09779
   A47        2.09168   0.00004  -0.00052   0.00058   0.00006   2.09175
   A48        2.08239   0.00000   0.00006  -0.00019  -0.00013   2.08227
   A49        2.14591   0.00024   0.00471  -0.00187   0.00285   2.14877
   A50        2.05391  -0.00023  -0.00444   0.00166  -0.00276   2.05115
   A51        2.09693   0.00005  -0.00052   0.00063   0.00011   2.09704
   A52        2.09765   0.00000   0.00141  -0.00125   0.00016   2.09782
   A53        2.08832  -0.00005  -0.00089   0.00063  -0.00026   2.08806
   A54        2.11608  -0.00002   0.00066  -0.00054   0.00012   2.11620
   A55        2.07913   0.00002  -0.00050   0.00054   0.00004   2.07916
   A56        2.08768  -0.00000  -0.00016   0.00003  -0.00013   2.08754
   A57        2.05766  -0.00001  -0.00032   0.00005  -0.00028   2.05738
   A58        2.11918  -0.00003  -0.00145   0.00028  -0.00117   2.11801
   A59        2.10633   0.00004   0.00175  -0.00031   0.00144   2.10777
   A60        2.11954   0.00002   0.00031  -0.00005   0.00026   2.11980
   A61        2.07848  -0.00002  -0.00039   0.00002  -0.00037   2.07812
   A62        2.08516  -0.00000   0.00008   0.00003   0.00011   2.08527
   A63        1.83471  -0.00017   0.00385  -0.00106   0.00279   1.83750
   A64        1.94184   0.00000   0.00013  -0.00037  -0.00025   1.94159
   A65        1.93431   0.00001  -0.00069   0.00053  -0.00017   1.93414
   A66        1.93891  -0.00002   0.00054   0.00021   0.00074   1.93966
   A67        1.88257  -0.00000  -0.00206   0.00076  -0.00129   1.88127
   A68        1.88999  -0.00000   0.00069  -0.00010   0.00059   1.89058
   A69        1.87371   0.00001   0.00139  -0.00104   0.00035   1.87406
    D1        0.01936  -0.00002  -0.00091   0.00148   0.00057   0.01993
    D2       -3.13342   0.00002  -0.00139   0.00188   0.00050  -3.13292
    D3       -3.12595  -0.00003   0.00069  -0.00074  -0.00005  -3.12600
    D4        0.00446   0.00000   0.00021  -0.00033  -0.00012   0.00433
    D5       -0.00232  -0.00004   0.00256  -0.00369  -0.00113  -0.00345
    D6        3.13140  -0.00001   0.00039  -0.00209  -0.00170   3.12970
    D7       -3.14023  -0.00002   0.00098  -0.00150  -0.00052  -3.14075
    D8       -0.00651   0.00001  -0.00119   0.00010  -0.00109  -0.00760
    D9       -0.00388   0.00004  -0.00161   0.00218   0.00057  -0.00331
   D10        3.13058   0.00006  -0.00083   0.00049  -0.00034   3.13023
   D11       -3.13431  -0.00000  -0.00113   0.00178   0.00065  -3.13366
   D12        0.00015   0.00002  -0.00035   0.00008  -0.00027  -0.00012
   D13       -0.02772   0.00000   0.00234  -0.00344  -0.00110  -0.02883
   D14        3.07366   0.00013  -0.00433   0.00042  -0.00392   3.06974
   D15        3.12079  -0.00002   0.00158  -0.00180  -0.00021   3.12058
   D16       -0.06101   0.00011  -0.00508   0.00206  -0.00303  -0.06403
   D17        0.04565  -0.00006  -0.00065   0.00116   0.00050   0.04615
   D18       -3.08898   0.00004  -0.00117   0.00286   0.00169  -3.08729
   D19       -3.05425  -0.00020   0.00634  -0.00288   0.00345  -3.05080
   D20        0.09431  -0.00010   0.00582  -0.00118   0.00464   0.09895
   D21       -2.76912  -0.00011   0.01984  -0.01107   0.00877  -2.76035
   D22        0.34791   0.00013   0.01936  -0.01155   0.00781   0.35572
   D23        0.32980   0.00003   0.01273  -0.00696   0.00577   0.33557
   D24       -2.83635   0.00027   0.01224  -0.00743   0.00481  -2.83154
   D25       -0.03124   0.00008  -0.00179   0.00239   0.00060  -0.03065
   D26        3.11827   0.00005   0.00038   0.00079   0.00117   3.11944
   D27        3.10367  -0.00001  -0.00129   0.00075  -0.00054   3.10313
   D28       -0.03000  -0.00005   0.00088  -0.00085   0.00003  -0.02997
   D29        2.57511  -0.00061  -0.02745   0.00845  -0.01900   2.55610
   D30       -0.55990  -0.00052  -0.02793   0.01005  -0.01788  -0.57778
   D31       -0.46697   0.00034   0.04435  -0.01718   0.02717  -0.43980
   D32       -3.07976   0.00088   0.00011  -0.00041  -0.00031  -3.08007
   D33        0.06891   0.00078   0.00530  -0.00424   0.00106   0.06998
   D34        2.26131  -0.00002   0.00001   0.00333   0.00334   2.26465
   D35       -0.85404  -0.00003   0.00055   0.00195   0.00250  -0.85154
   D36       -0.88595   0.00006  -0.00417   0.00642   0.00225  -0.88370
   D37        2.28189   0.00005  -0.00363   0.00504   0.00141   2.28330
   D38       -0.89561   0.00104  -0.01128   0.01244   0.00116  -0.89445
   D39        2.25288   0.00094  -0.00621   0.00870   0.00250   2.25538
   D40       -3.09636  -0.00001   0.00053  -0.00169  -0.00116  -3.09752
   D41        0.03448  -0.00001   0.00051  -0.00129  -0.00077   0.03371
   D42        0.01944  -0.00000  -0.00001  -0.00033  -0.00033   0.01911
   D43       -3.13290  -0.00001  -0.00002   0.00007   0.00005  -3.13286
   D44        3.10199   0.00001  -0.00031   0.00101   0.00069   3.10269
   D45       -0.04710  -0.00000   0.00144  -0.00108   0.00037  -0.04674
   D46       -0.01403  -0.00000   0.00024  -0.00036  -0.00012  -0.01416
   D47        3.12005  -0.00001   0.00199  -0.00244  -0.00045   3.11960
   D48       -0.01313  -0.00000   0.00017   0.00015   0.00032  -0.01281
   D49        3.12787  -0.00000   0.00025   0.00010   0.00035   3.12822
   D50        3.13922   0.00000   0.00019  -0.00025  -0.00006   3.13916
   D51       -0.00297   0.00000   0.00027  -0.00030  -0.00003  -0.00300
   D52        0.00228   0.00001  -0.00064   0.00123   0.00060   0.00287
   D53        3.13645  -0.00001   0.00048  -0.00032   0.00015   3.13660
   D54       -3.13175   0.00002  -0.00240   0.00333   0.00093  -3.13082
   D55        0.00243   0.00000  -0.00129   0.00177   0.00048   0.00291
   D56        0.00101   0.00001  -0.00056   0.00071   0.00015   0.00116
   D57       -3.13376   0.00000  -0.00043   0.00039  -0.00003  -3.13379
   D58       -3.13999   0.00001  -0.00064   0.00076   0.00012  -3.13986
   D59        0.00843   0.00000  -0.00050   0.00044  -0.00006   0.00837
   D60        0.00438  -0.00001   0.00079  -0.00140  -0.00061   0.00377
   D61        3.13914  -0.00001   0.00066  -0.00108  -0.00042   3.13872
   D62       -3.12976   0.00000  -0.00033   0.00017  -0.00016  -3.12992
   D63        0.00500   0.00001  -0.00046   0.00049   0.00002   0.00503
   D64       -0.02092  -0.00001   0.00172  -0.00182  -0.00011  -0.02103
   D65       -3.11420  -0.00021  -0.00741   0.00819   0.00081  -3.11339
   D66       -3.13923   0.00009   0.00132  -0.00098   0.00033  -3.13890
   D67        0.05068  -0.00011  -0.00781   0.00903   0.00124   0.05192
   D68        0.02066  -0.00001  -0.00027   0.00054   0.00028   0.02094
   D69       -3.12060   0.00004   0.00059  -0.00034   0.00025  -3.12036
   D70        3.13905  -0.00012   0.00015  -0.00031  -0.00015   3.13890
   D71       -0.00221  -0.00006   0.00101  -0.00120  -0.00019  -0.00240
   D72        0.00369   0.00001  -0.00171   0.00200   0.00029   0.00399
   D73        3.11953  -0.00007  -0.00155   0.00270   0.00114   3.12067
   D74        3.09950   0.00021   0.00713  -0.00758  -0.00042   3.09908
   D75       -0.06785   0.00014   0.00728  -0.00688   0.00042  -0.06742
   D76       -0.56895   0.00033   0.05888  -0.02747   0.03141  -0.53754
   D77        2.62021   0.00013   0.04981  -0.01756   0.03225   2.65247
   D78        0.01446   0.00002   0.00026  -0.00091  -0.00064   0.01382
   D79        3.12956  -0.00003   0.00011   0.00021   0.00032   3.12988
   D80       -3.10152   0.00009   0.00008  -0.00158  -0.00149  -3.10301
   D81        0.01358   0.00004  -0.00007  -0.00046  -0.00053   0.01306
   D82       -0.01483  -0.00004   0.00116  -0.00037   0.00079  -0.01404
   D83        3.13376  -0.00006   0.00410  -0.00282   0.00128   3.13504
   D84       -3.12980   0.00001   0.00132  -0.00151  -0.00018  -3.12998
   D85        0.01879  -0.00001   0.00426  -0.00396   0.00031   0.01910
   D86       -0.00275   0.00004  -0.00116   0.00056  -0.00061  -0.00335
   D87        3.13852  -0.00002  -0.00203   0.00145  -0.00057   3.13794
   D88        3.13191   0.00006  -0.00410   0.00299  -0.00111   3.13080
   D89       -0.01002   0.00000  -0.00497   0.00389  -0.00107  -0.01109
   D90       -0.23637   0.00001  -0.11018   0.05279  -0.05739  -0.29375
   D91        1.85822   0.00002  -0.11315   0.05386  -0.05929   1.79892
   D92       -2.34345   0.00003  -0.11151   0.05303  -0.05848  -2.40193
   D93        2.91241  -0.00001  -0.10714   0.05027  -0.05687   2.85554
   D94       -1.27619  -0.00000  -0.11012   0.05134  -0.05878  -1.33497
   D95        0.80533   0.00001  -0.10848   0.05051  -0.05796   0.74736
         Item               Value     Threshold  Converged?
 Maximum Force            0.001310     0.000450     NO 
 RMS     Force            0.000192     0.000300     YES
 Maximum Displacement     0.161969     0.001800     NO 
 RMS     Displacement     0.047966     0.001200     NO 
 Predicted change in Energy=-1.664730D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.437798   -2.890744    2.213941
      2          6           0       -2.788113   -2.570711    2.304474
      3          6           0       -3.419103   -1.921033    1.251336
      4          6           0       -2.726517   -1.572191    0.091057
      5          6           0       -1.366863   -1.870832    0.046409
      6          6           0       -0.718322   -2.537579    1.078224
      7          1           0       -0.938596   -3.410742    3.024208
      8          1           0       -3.351810   -2.837056    3.192091
      9          1           0       -4.473525   -1.674607    1.303427
     10          1           0        0.335930   -2.774410    1.006899
     11         53           0       -0.162836   -1.298320   -1.639832
     12          6           0       -3.484258   -0.941649   -1.083375
     13          8           0       -2.917885   -1.053188   -2.199062
     14          8           0       -4.580716   -0.413957   -0.831915
     15          6           0        1.868744   -0.771874   -1.257248
     16          6           0        2.362546   -0.305904   -0.101178
     17          6           0        3.815094    0.065922   -0.121454
     18          6           0        4.251618    1.306985    0.355213
     19          6           0        4.761621   -0.817047   -0.649256
     20          6           0        5.592769    1.662287    0.284007
     21          1           0        3.533108    2.002393    0.775931
     22          6           0        6.105751   -0.463516   -0.715189
     23          1           0        4.438234   -1.789929   -1.002814
     24          6           0        6.526297    0.777983   -0.251092
     25          1           0        5.910260    2.633988    0.647395
     26          1           0        6.825714   -1.164631   -1.124030
     27          1           0        7.574214    1.053871   -0.299418
     28          6           0        0.033717    1.821827    0.153500
     29          6           0        0.142791    0.915460    1.206730
     30          6           0       -0.917448    0.777612    2.100567
     31          6           0       -2.071401    1.534527    1.936833
     32          6           0       -2.204664    2.430257    0.876261
     33          6           0       -1.132764    2.556986   -0.010229
     34          1           0        0.849117    1.938915   -0.552073
     35          1           0       -0.855833    0.062593    2.914043
     36          1           0       -2.891590    1.405837    2.636584
     37          1           0       -1.209996    3.244548   -0.847324
     38         16           0        1.613114   -0.039471    1.520351
     39          6           0       -3.456330    3.244818    0.692011
     40          1           0       -4.285341    2.833274    1.272036
     41          1           0       -3.299806    4.278308    1.018917
     42          1           0       -3.754766    3.276555   -0.359162
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390672   0.000000
     3  C    2.406765   1.389003   0.000000
     4  C    2.811764   2.429002   1.395569   0.000000
     5  C    2.396550   2.758377   2.380349   1.392781   0.000000
     6  C    1.390044   2.405997   2.775665   2.437072   1.389172
     7  H    1.084496   2.155083   3.393409   3.896191   3.379649
     8  H    2.150140   1.084692   2.147128   3.406947   3.843035
     9  H    3.394652   2.155391   1.084087   2.128935   3.357074
    10  H    2.148627   3.388930   3.858533   3.415067   2.153718
    11  I    4.360379   4.905977   4.398852   3.105389   2.149618
    12  C    4.342726   3.823086   2.532649   1.533312   2.573549
    13  O    5.004185   4.754109   3.592996   2.355977   2.848921
    14  O    5.028882   4.207369   2.821446   2.373065   3.636315
    15  C    5.241372   6.132536   5.964469   4.855395   3.657373
    16  C    5.146240   6.119297   6.153487   5.247761   4.047131
    17  C    6.464427   7.512610   7.626674   6.746944   5.534607
    18  C    7.310626   8.270064   8.370371   7.553397   6.462291
    19  C    7.136590   8.294477   8.470849   7.562441   6.257214
    20  C    8.595557   9.604152   9.746268   8.928023   7.808704
    21  H    7.121837   7.950318   7.997032   7.240829   6.288385
    22  C    8.448454   9.625978   9.834349   8.938017   7.642024
    23  H    6.788745   7.985479   8.175337   7.251043   5.899709
    24  C    9.108389  10.222666  10.414075   9.552746   8.331068
    25  H    9.325807  10.271149  10.399518   9.622649   8.579691
    26  H    9.077838  10.303270  10.543756   9.637825   8.305839
    27  H   10.153488  11.282539  11.493821  10.637375   9.413625
    28  C    5.349682   5.646575   5.209244   4.375175   3.950800
    29  C    4.242632   4.684936   4.553545   3.958038   3.374733
    30  C    3.706811   3.840863   3.776527   3.582239   3.381685
    31  C    4.478981   4.183517   3.771884   3.672570   3.958099
    32  C    5.539903   5.233535   4.533131   4.111991   4.459813
    33  C    5.892176   5.864410   5.183777   4.427235   4.434363
    34  H    6.017177   6.459569   6.030687   5.052390   4.447799
    35  H    3.090473   3.322585   3.642763   3.760483   3.496085
    36  H    4.555518   3.991733   3.642149   3.921175   4.446387
    37  H    6.860397   6.800112   5.997313   5.136280   5.195236
    38  S    4.233071   5.137395   5.379206   4.819182   3.795609
    39  C    6.635952   6.071814   5.196176   4.908905   5.563501
    40  H    6.462203   5.701813   4.832622   4.820038   5.669946
    41  H    7.502697   6.987385   6.204844   5.951297   6.518740
    42  H    7.072819   6.497683   5.451724   4.976980   5.688775
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144245   0.000000
     8  H    3.390188   2.486142   0.000000
     9  H    3.859661   4.297787   2.485274   0.000000
    10  H    1.082878   2.469589   4.287006   4.942505   0.000000
    11  I    3.038446   5.178552   5.990388   5.233202   3.071285
    12  C    3.856151   5.426698   4.678645   2.685647   4.724627
    13  O    4.216882   6.062854   5.695174   3.882474   4.881404
    14  O    4.803799   6.092245   4.855332   2.482018   5.755553
    15  C    3.907052   5.759830   7.163503   6.899011   3.389104
    16  C    3.982852   5.505051   7.064433   7.111829   3.380610
    17  C    5.363703   6.676822   8.412573   8.588418   4.630901
    18  C    6.324850   7.504585   9.112248   9.269148   5.693425
    19  C    5.997849   7.260445   9.201312   9.478201   5.114768
    20  C    7.622304   8.712235  10.426242  10.653841   6.916733
    21  H    6.227149   7.372443   8.755580   8.826366   5.752663
    22  C    7.354321   8.502473  10.504570  10.838017   6.449546
    23  H    5.610684   6.910444   8.909461   9.206057   4.673012
    24  C    8.077409   9.165022  11.068017  11.376634   7.247253
    25  H    8.418362   9.439006  11.054128  11.261321   7.775163
    26  H    7.977932   9.085010  11.180693  11.568294   7.017802
    27  H    9.141257  10.170899  12.112306  12.456392   8.291860
    28  C    4.519413   6.046994   6.511530   5.819159   4.684551
    29  C    3.561110   4.815459   5.498661   5.294163   3.700320
    30  C    3.474956   4.289040   4.492590   4.392549   3.922234
    31  C    4.376080   5.188576   4.725025   4.058318   5.022645
    32  C    5.189354   6.350895   5.867163   4.709576   5.793120
    33  C    5.226000   6.697707   6.653924   5.549121   5.622756
    34  H    5.015349   6.678662   7.380816   6.695590   4.990910
    35  H    3.185911   3.476067   3.836037   4.324308   3.620232
    36  H    4.764672   5.211897   4.303780   3.710654   5.526954
    37  H    6.114120   7.704239   7.608557   6.282868   6.485050
    38  S    3.445521   4.487569   5.938995   6.306179   3.061816
    39  C    6.409521   7.488297   6.576512   5.060558   7.121200
    40  H    6.450368   7.297845   6.058938   4.511916   7.271352
    41  H    7.288614   8.289632   7.440013   6.074188   7.934706
    42  H    6.714925   8.006119   7.081667   5.272079   7.430618
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.386548   0.000000
    13  O    2.821901   1.256176   0.000000
    14  O    4.577389   1.242542   2.245599   0.000000
    15  C    2.133268   5.358515   4.886509   6.473372   0.000000
    16  C    3.119278   5.962717   5.730837   6.982445   1.340696
    17  C    4.471080   7.431086   7.134555   8.439471   2.404207
    18  C    5.500474   8.183499   7.968470   9.076400   3.549616
    19  C    5.046101   8.258239   7.837887   9.352813   2.956422
    20  C    6.752284   9.541626   9.272037  10.442981   4.708394
    21  H    5.512768   7.833761   7.733205   8.617311   3.821058
    22  C    6.391169   9.608977   9.163820  10.687219   4.282656
    23  H    4.670901   7.968184   7.489078   9.124909   2.775510
    24  C    7.140317  10.191224   9.815312  11.185876   5.010709
    25  H    7.587947  10.199888   9.981670  11.024468   5.617955
    26  H    7.008834  10.312463   9.803358  11.434837   4.974290
    27  H    8.197040  11.264391  10.868877  12.254811   6.066562
    28  C    3.604163   4.641423   4.744704   5.221376   3.476323
    29  C    3.618997   4.674282   4.984248   5.313656   3.449231
    30  C    4.343906   4.436424   5.083344   4.841365   4.630194
    31  C    4.945723   4.153224   4.951609   4.214169   5.571928
    32  C    4.939846   4.104545   4.701137   4.080815   5.603406
    33  C    4.296481   4.349898   4.583776   4.624937   4.652463
    34  H    3.561875   5.230494   5.084836   5.924306   2.980820
    35  H    4.803135   4.888401   5.625021   5.304155   5.051665
    36  H    5.748591   4.438472   5.425032   4.265593   6.524196
    37  H    4.728875   4.769930   4.818155   4.974600   5.077235
    38  S    3.837376   5.794524   5.949085   6.636032   2.883890
    39  C    6.076570   4.547447   5.207791   4.119858   6.949089
    40  H    6.522583   4.521033   5.387304   3.880511   7.567505
    41  H    6.928803   5.630418   6.239079   5.204197   7.576225
    42  H    5.955800   4.288461   4.778313   3.811242   6.987145
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499521   0.000000
    18  C    2.525529   1.399286   0.000000
    19  C    2.513408   1.397899   2.404282   0.000000
    20  C    3.802168   2.423408   1.389243   2.776487   0.000000
    21  H    2.732722   2.152843   1.084828   3.389637   2.144729
    22  C    3.796503   2.424858   2.778173   1.391408   2.404284
    23  H    2.706245   2.146924   3.386730   1.084473   3.860913
    24  C    4.305126   2.806146   2.412802   2.411791   1.392767
    25  H    4.667933   3.402324   2.144155   3.861388   1.084921
    26  H    4.658703   3.403418   3.863032   2.146324   3.390308
    27  H    5.389784   3.890848   3.395917   3.396086   2.153295
    28  C    3.164734   4.178231   4.253990   5.473678   5.562871
    29  C    2.851256   3.996448   4.214360   5.270659   5.577761
    30  C    4.096346   5.276442   5.481400   6.508171   6.816558
    31  C    5.215416   6.406573   6.521799   7.675151   7.841406
    32  C    5.413074   6.543929   6.573949   7.835899   7.857512
    33  C    4.519026   5.540674   5.539640   6.821746   6.791160
    34  H    2.744628   3.534198   3.577641   4.786696   4.824706
    35  H    4.425529   5.570620   5.846552   6.710190   7.145667
    36  H    6.166956   7.374399   7.499323   8.620302   8.808220
    37  H    5.091708   5.990165   5.918569   7.224679   7.075384
    38  S    1.806098   2.748700   3.183111   3.901912   4.501353
    39  C    6.862659   7.977513   7.954941   9.264581   9.195491
    40  H    7.478940   8.672779   8.720653   9.943024   9.996222
    41  H    7.371014   8.346643   8.142068   9.681532   9.298470
    42  H    7.093805   8.226023   8.275972   9.453601   9.507677
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862983   0.000000
    23  H    4.285428   2.150049   0.000000
    24  C    3.393101   1.390527   3.394004   0.000000
    25  H    2.462983   3.389599   4.945815   2.152100   0.000000
    26  H    4.947843   1.084924   2.470982   2.150679   4.290164
    27  H    4.287961   2.152142   4.291426   1.084703   2.482331
    28  C    3.558898   6.545762   5.812195   6.588391   5.952923
    29  C    3.586260   6.415001   5.536429   6.549297   6.043996
    30  C    4.802312   7.667738   6.701237   7.806385   7.223257
    31  C    5.742570   8.825600   7.878381   8.903920   8.159558
    32  C    5.754577   8.942574   8.091291   8.957154   8.120706
    33  C    4.764029   7.875055   7.135609   7.866643   7.074078
    34  H    2.995234   5.781910   5.195114   5.802476   5.247573
    35  H    5.253298   7.868403   6.841107   8.063851   7.584839
    36  H    6.715256   9.781667   8.785469   9.870637   9.107019
    37  H    5.164778   8.202886   7.567868   8.141846   7.301028
    38  S    2.899956   5.035995   4.172741   5.286361   5.135650
    39  C    7.099500  10.352070   9.515527  10.326062   9.386592
    40  H    7.878110  11.081186  10.131619  11.110160  10.216661
    41  H    7.206077  10.675042  10.039331  10.507974   9.363073
    42  H    7.484987  10.551999   9.654470  10.580869   9.738520
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482336   0.000000
    28  C    7.528761   7.593022   0.000000
    29  C    7.377037   7.583778   1.393805   0.000000
    30  C    8.609698   8.828623   2.405447   1.393577   0.000000
    31  C    9.788412   9.913110   2.773868   2.412248   1.389726
    32  C    9.923312   9.945004   2.429593   2.813248   2.426332
    33  C    8.855979   8.840501   1.388504   2.408866   2.769114
    34  H    6.758613   6.787788   1.084629   2.154006   3.392032
    35  H    8.764604   9.076048   3.392167   2.153961   1.084799
    36  H   10.731986  10.875525   3.859557   3.390048   2.139911
    37  H    9.170063   9.069818   2.138365   3.387303   3.855052
    38  S    5.952306   6.327849   2.797714   1.781039   2.721768
    39  C   11.334094  11.289645   3.807273   4.317930   3.810126
    40  H   12.049063  12.094825   4.574758   4.826036   4.031738
    41  H   11.693758  11.418377   4.230322   4.816171   4.370409
    42  H   11.500248  11.545115   4.090435   4.818479   4.510583
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394598   0.000000
    33  C    2.391131   1.396744   0.000000
    34  H    3.858446   3.406924   2.145567   0.000000
    35  H    2.144560   3.402606   3.853576   4.294344   0.000000
    36  H    1.085783   2.149428   3.379975   4.944148   2.454709
    37  H    3.379012   2.150158   1.086018   2.455971   4.939448
    38  S    4.028223   4.592367   4.077267   2.965239   2.836986
    39  C    2.528379   1.504701   2.522938   4.667976   4.671891
    40  H    2.651457   2.155986   3.414569   5.521767   4.704719
    41  H    3.143228   2.152901   2.952654   5.015410   5.228457
    42  H    3.337659   2.155297   2.741246   4.798149   5.426530
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283251   0.000000
    38  S    4.860787   4.935647   0.000000
    39  C    2.735351   2.723155   6.096881   0.000000
    40  H    2.417046   3.757470   6.565523   1.092271   0.000000
    41  H    3.321834   2.986441   6.559835   1.095203   1.767335
    42  H    3.635815   2.591367   6.583519   1.093177   1.771670
                   41         42
    41  H    0.000000
    42  H    1.763406   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.895750   -1.130396    3.046298
      2          6           0       -3.208479   -0.713432    2.854331
      3          6           0       -3.715042   -0.587442    1.567144
      4          6           0       -2.932612   -0.867380    0.445960
      5          6           0       -1.610696   -1.244741    0.669510
      6          6           0       -1.087396   -1.396923    1.947320
      7          1           0       -1.494459   -1.246047    4.047159
      8          1           0       -3.840627   -0.496502    3.708665
      9          1           0       -4.739539   -0.273579    1.402402
     10          1           0       -0.061106   -1.711265    2.090646
     11         53           0       -0.270623   -1.607272   -0.971720
     12          6           0       -3.560969   -0.806078   -0.951343
     13          8           0       -2.953849   -1.462808   -1.833436
     14          8           0       -4.608105   -0.148335   -1.072967
     15          6           0        1.782755   -1.103702   -0.687316
     16          6           0        2.263447   -0.188028    0.165879
     17          6           0        3.745874    0.031158    0.111728
     18          6           0        4.284109    1.318242    0.003474
     19          6           0        4.621157   -1.058470    0.138435
     20          6           0        5.656726    1.506757   -0.098401
     21          1           0        3.621277    2.176907   -0.010618
     22          6           0        5.996285   -0.869266    0.042306
     23          1           0        4.216902   -2.059353    0.242801
     24          6           0        6.519326    0.413443   -0.078732
     25          1           0        6.054509    2.511579   -0.194086
     26          1           0        6.659373   -1.727536    0.069647
     27          1           0        7.591284    0.562620   -0.151080
     28          6           0        0.157736    1.967301   -0.801634
     29          6           0        0.119256    1.650602    0.555169
     30          6           0       -0.993133    2.017795    1.310031
     31          6           0       -2.052768    2.688375    0.711003
     32          6           0       -2.039049    2.993925   -0.649642
     33          6           0       -0.916599    2.619544   -1.391827
     34          1           0        1.015301    1.686221   -1.403294
     35          1           0       -1.046882    1.761527    2.362754
     36          1           0       -2.916000    2.956833    1.312404
     37          1           0       -0.880019    2.841657   -2.454259
     38         16           0        1.465110    0.853454    1.406833
     39          6           0       -3.188745    3.712500   -1.302309
     40          1           0       -4.084026    3.676246   -0.677639
     41          1           0       -2.942625    4.765870   -1.473500
     42          1           0       -3.429080    3.271428   -2.273253
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2625638           0.1131057           0.1013359
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3361.2341804008 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3361.1971890742 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3361.1917789602 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.18D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.93D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999696    0.024596    0.000966   -0.001220 Ang=   2.82 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38170467.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.02D-14 for    705.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.02D-15 for   1845     56.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.07D-14 for    881.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.45D-14 for   3057   2553.
 Error on total polarization charges =  0.06432
 SCF Done:  E(RwB97XD) =  -8316.25185820     A.U. after   16 cycles
            NFock= 16  Conv=0.26D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.39
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000008535    0.000065316    0.000029155
      2        6           0.000033386   -0.000059312    0.000018021
      3        6           0.000013660    0.000021185   -0.000067009
      4        6          -0.000071998   -0.000038356   -0.000050434
      5        6           0.000160741    0.000087349    0.000203367
      6        6          -0.000140193   -0.000063743   -0.000176968
      7        1          -0.000009236    0.000000149    0.000013217
      8        1           0.000007829    0.000014787    0.000000222
      9        1          -0.000015589   -0.000014655    0.000009142
     10        1          -0.000012880    0.000030495   -0.000045444
     11       53          -0.000011072   -0.000042637    0.000110458
     12        6           0.000007227   -0.000026616    0.000022381
     13        8           0.000071577   -0.000012169   -0.000036360
     14        8          -0.000048462    0.000081934    0.000089101
     15        6           0.000011779   -0.000139379   -0.000019520
     16        6           0.000153772    0.000179783    0.000027086
     17        6           0.000012751   -0.000046100   -0.000024951
     18        6          -0.000002346    0.000005799    0.000005246
     19        6          -0.000004315    0.000005362    0.000000883
     20        6          -0.000005112   -0.000004037    0.000012650
     21        1          -0.000004632    0.000013010    0.000011745
     22        6           0.000004304   -0.000017797    0.000020815
     23        1          -0.000016605    0.000000143   -0.000006507
     24        6           0.000000002    0.000023818   -0.000019577
     25        1           0.000003991    0.000004967   -0.000001601
     26        1          -0.000000217   -0.000001252   -0.000000370
     27        1           0.000001331    0.000002324   -0.000002377
     28        6           0.000006498   -0.000064097   -0.000109629
     29        6           0.000056113    0.000184720    0.000169233
     30        6           0.000049139   -0.000031585    0.000002018
     31        6          -0.000042262    0.000135694   -0.000016165
     32        6          -0.000078748   -0.000112650   -0.000051405
     33        6          -0.000006653   -0.000018701   -0.000011705
     34        1          -0.000041245    0.000019842   -0.000003802
     35        1          -0.000013148   -0.000032199    0.000039338
     36        1          -0.000001844   -0.000021347   -0.000029390
     37        1          -0.000004574   -0.000026165   -0.000031477
     38       16          -0.000095980   -0.000117510   -0.000107017
     39        6           0.000033253    0.000001877    0.000036303
     40        1           0.000002119    0.000013318   -0.000014428
     41        1           0.000009068    0.000035047    0.000021239
     42        1          -0.000002897   -0.000036613   -0.000015485
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000203367 RMS     0.000060186

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000312537 RMS     0.000069989
 Search for a local minimum.
 Step number  81 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   51   53   57
                                                     58   60   61   63   65
                                                     67   66   68   64   69
                                                     70   71   72   73   74
                                                     75   76   77   78   79
                                                     80   81
 DE= -6.56D-05 DEPred=-1.66D-05 R= 3.94D+00
 TightC=F SS=  1.41D+00  RLast= 1.56D-01 DXNew= 8.4090D-02 4.6685D-01
 Trust test= 3.94D+00 RLast= 1.56D-01 DXMaxT set to 8.41D-02
 ITU=  1 -1  1 -1  1 -1 -1  1  1 -1 -1  0  0  0 -1 -1 -1  1 -1 -1
 ITU=  1  1 -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1
 ITU= -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1
 ITU=  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1
 ITU=  0
     Eigenvalues ---    0.00009   0.00270   0.00516   0.00698   0.01004
     Eigenvalues ---    0.01453   0.01479   0.01606   0.01689   0.01746
     Eigenvalues ---    0.01763   0.01843   0.01913   0.01942   0.02118
     Eigenvalues ---    0.02191   0.02223   0.02249   0.02383   0.02415
     Eigenvalues ---    0.02453   0.02520   0.02545   0.02578   0.02693
     Eigenvalues ---    0.02707   0.02780   0.02820   0.02886   0.02914
     Eigenvalues ---    0.02947   0.03020   0.03409   0.04520   0.05469
     Eigenvalues ---    0.05618   0.06454   0.09754   0.10519   0.10557
     Eigenvalues ---    0.10703   0.11167   0.11277   0.11408   0.11587
     Eigenvalues ---    0.11720   0.11793   0.12140   0.12212   0.12235
     Eigenvalues ---    0.12344   0.12462   0.12549   0.12591   0.13498
     Eigenvalues ---    0.13878   0.15512   0.16555   0.17044   0.17852
     Eigenvalues ---    0.18519   0.18659   0.18835   0.18934   0.19313
     Eigenvalues ---    0.19400   0.19413   0.19494   0.19971   0.20257
     Eigenvalues ---    0.20585   0.21411   0.23355   0.23682   0.25605
     Eigenvalues ---    0.26833   0.27620   0.28709   0.30409   0.31716
     Eigenvalues ---    0.32043   0.32625   0.33723   0.34005   0.34707
     Eigenvalues ---    0.35525   0.36007   0.36063   0.36073   0.36110
     Eigenvalues ---    0.36156   0.36237   0.36259   0.36296   0.36388
     Eigenvalues ---    0.36464   0.36523   0.37038   0.37504   0.39624
     Eigenvalues ---    0.41809   0.42325   0.42333   0.42632   0.43034
     Eigenvalues ---    0.46746   0.47481   0.47776   0.47822   0.48007
     Eigenvalues ---    0.48119   0.49515   0.51444   0.51760   0.52597
     Eigenvalues ---    0.55113   0.58834   0.75630   0.81930   2.85582
 Eigenvalue     1 is   8.82D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42131  -0.41735  -0.40604  -0.40220  -0.39824
                          D93       D76       D77       D31       D30
   1                   -0.38692   0.06031   0.05765   0.03644  -0.02615
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    81   80   79   78   77   76   75   74   73   72
 RFO step:  Lambda=-2.22259825D-05.
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.37160    0.00000    0.62840    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.02622749 RMS(Int)=  0.00014906
 Iteration  2 RMS(Cart)=  0.00029585 RMS(Int)=  0.00000094
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000094
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62799  -0.00004  -0.00017   0.00000  -0.00017   2.62782
    R2        2.62680  -0.00000   0.00003   0.00000   0.00003   2.62683
    R3        2.04940   0.00000   0.00003   0.00000   0.00003   2.04943
    R4        2.62484   0.00003   0.00010   0.00000   0.00010   2.62493
    R5        2.04977  -0.00001  -0.00001   0.00000  -0.00001   2.04976
    R6        2.63724  -0.00004   0.00008   0.00000   0.00008   2.63732
    R7        2.04863   0.00001   0.00013   0.00000   0.00013   2.04875
    R8        2.63197   0.00004   0.00038   0.00000   0.00038   2.63236
    R9        2.89754  -0.00005   0.00000   0.00000   0.00000   2.89754
   R10        2.62516  -0.00022  -0.00063   0.00000  -0.00063   2.62452
   R11        4.06219  -0.00005  -0.00105   0.00000  -0.00105   4.06113
   R12        2.04634  -0.00002  -0.00016   0.00000  -0.00016   2.04618
   R13        4.03129   0.00000  -0.00041   0.00000  -0.00041   4.03088
   R14        2.37383   0.00007  -0.00027   0.00000  -0.00027   2.37356
   R15        2.34806   0.00010   0.00049   0.00000   0.00049   2.34856
   R16        2.53355   0.00001  -0.00026   0.00000  -0.00026   2.53329
   R17        2.83368  -0.00001  -0.00042   0.00000  -0.00042   2.83326
   R18        3.41303  -0.00002  -0.00140   0.00000  -0.00140   3.41163
   R19        2.64427   0.00002  -0.00002   0.00000  -0.00002   2.64425
   R20        2.64165  -0.00002  -0.00024   0.00000  -0.00024   2.64141
   R21        2.62529  -0.00000  -0.00008   0.00000  -0.00008   2.62521
   R22        2.05003   0.00002   0.00012   0.00000   0.00012   2.05015
   R23        2.62938   0.00001   0.00005   0.00000   0.00005   2.62943
   R24        2.04936   0.00001   0.00005   0.00000   0.00005   2.04940
   R25        2.63195   0.00000   0.00004   0.00000   0.00005   2.63199
   R26        2.05020   0.00001   0.00001   0.00000   0.00001   2.05021
   R27        2.62772   0.00002   0.00007   0.00000   0.00007   2.62778
   R28        2.05021   0.00000  -0.00000   0.00000  -0.00000   2.05021
   R29        2.04979   0.00000   0.00000   0.00000   0.00000   2.04980
   R30        2.63391   0.00005  -0.00026   0.00000  -0.00026   2.63364
   R31        2.62389   0.00001   0.00049   0.00000   0.00049   2.62438
   R32        2.04965  -0.00003  -0.00012   0.00000  -0.00012   2.04953
   R33        2.63348   0.00003   0.00065   0.00000   0.00065   2.63413
   R34        3.36568   0.00004  -0.00018   0.00000  -0.00018   3.36550
   R35        2.62620   0.00006  -0.00022   0.00000  -0.00022   2.62598
   R36        2.04997   0.00005   0.00040   0.00000   0.00040   2.05037
   R37        2.63541  -0.00006  -0.00003   0.00000  -0.00003   2.63538
   R38        2.05183  -0.00001  -0.00004   0.00000  -0.00004   2.05179
   R39        2.63946   0.00002  -0.00063   0.00000  -0.00062   2.63884
   R40        2.84347  -0.00004  -0.00015   0.00000  -0.00015   2.84332
   R41        2.05228   0.00000   0.00001   0.00000   0.00001   2.05228
   R42        2.06409  -0.00001   0.00008   0.00000   0.00008   2.06417
   R43        2.06963   0.00004   0.00027   0.00000   0.00027   2.06991
   R44        2.06580   0.00001  -0.00023   0.00000  -0.00023   2.06558
    A1        2.09127  -0.00002  -0.00021   0.00000  -0.00021   2.09106
    A2        2.10442  -0.00000  -0.00012   0.00000  -0.00012   2.10430
    A3        2.08749   0.00002   0.00034   0.00000   0.00034   2.08782
    A4        2.09367  -0.00001  -0.00017   0.00000  -0.00017   2.09350
    A5        2.09597   0.00000   0.00007   0.00000   0.00007   2.09605
    A6        2.09349   0.00000   0.00010   0.00000   0.00010   2.09359
    A7        2.11980  -0.00001   0.00025   0.00000   0.00025   2.12005
    A8        2.10800  -0.00001  -0.00029   0.00000  -0.00029   2.10770
    A9        2.05536   0.00002   0.00005   0.00000   0.00005   2.05541
   A10        2.04601  -0.00003  -0.00008   0.00000  -0.00008   2.04593
   A11        2.08788  -0.00001  -0.00075   0.00000  -0.00075   2.08713
   A12        2.14844   0.00004   0.00068   0.00000   0.00068   2.14912
   A13        2.13513   0.00003  -0.00039   0.00000  -0.00039   2.13474
   A14        2.11161   0.00001  -0.00002   0.00000  -0.00002   2.11159
   A15        2.03642  -0.00004   0.00042   0.00000   0.00042   2.03684
   A16        2.07963   0.00003   0.00064   0.00000   0.00064   2.08028
   A17        2.09689   0.00004   0.00036   0.00000   0.00036   2.09724
   A18        2.10663  -0.00008  -0.00101   0.00000  -0.00101   2.10562
   A19        2.04705   0.00024   0.00490   0.00000   0.00490   2.05195
   A20        2.00529  -0.00002  -0.00021   0.00000  -0.00021   2.00508
   A21        2.04398  -0.00006  -0.00074   0.00000  -0.00074   2.04323
   A22        2.23358   0.00008   0.00096   0.00000   0.00096   2.23454
   A23        2.20331  -0.00030   0.00228   0.00000   0.00228   2.20560
   A24        2.01673   0.00013  -0.00024   0.00000  -0.00024   2.01649
   A25        2.30853  -0.00024  -0.00216   0.00000  -0.00216   2.30637
   A26        1.95790   0.00011   0.00237   0.00000   0.00237   1.96027
   A27        2.11473  -0.00003  -0.00070   0.00000  -0.00070   2.11403
   A28        2.09946   0.00002   0.00019   0.00000   0.00019   2.09964
   A29        2.06872   0.00001   0.00049   0.00000   0.00049   2.06922
   A30        2.10660  -0.00000  -0.00031   0.00000  -0.00031   2.10630
   A31        2.08752   0.00001   0.00017   0.00000   0.00017   2.08770
   A32        2.08901  -0.00001   0.00013   0.00000   0.00013   2.08914
   A33        2.10773  -0.00001  -0.00027   0.00000  -0.00027   2.10746
   A34        2.08040  -0.00001  -0.00050   0.00000  -0.00050   2.07990
   A35        2.09503   0.00002   0.00078   0.00000   0.00078   2.09581
   A36        2.09945  -0.00000   0.00001   0.00000   0.00001   2.09947
   A37        2.08795   0.00000   0.00014   0.00000   0.00014   2.08809
   A38        2.09579  -0.00000  -0.00016   0.00000  -0.00016   2.09563
   A39        2.09809   0.00000  -0.00004   0.00000  -0.00004   2.09805
   A40        2.08831  -0.00000   0.00014   0.00000   0.00014   2.08845
   A41        2.09676  -0.00000  -0.00009   0.00000  -0.00009   2.09667
   A42        2.08563   0.00000   0.00011   0.00000   0.00011   2.08574
   A43        2.09805  -0.00000  -0.00009   0.00000  -0.00009   2.09797
   A44        2.09948   0.00000  -0.00002   0.00000  -0.00002   2.09946
   A45        2.09341  -0.00002  -0.00008   0.00000  -0.00008   2.09333
   A46        2.09779   0.00005   0.00054   0.00000   0.00054   2.09832
   A47        2.09175  -0.00003  -0.00045   0.00000  -0.00044   2.09130
   A48        2.08227  -0.00000   0.00012   0.00000   0.00013   2.08239
   A49        2.14877   0.00007   0.00190   0.00000   0.00191   2.15068
   A50        2.05115  -0.00006  -0.00175   0.00000  -0.00175   2.04941
   A51        2.09704  -0.00001  -0.00048   0.00000  -0.00048   2.09656
   A52        2.09782   0.00002   0.00100   0.00000   0.00100   2.09882
   A53        2.08806  -0.00001  -0.00054   0.00000  -0.00053   2.08753
   A54        2.11620   0.00001   0.00045   0.00000   0.00045   2.11665
   A55        2.07916  -0.00001  -0.00042   0.00000  -0.00042   2.07874
   A56        2.08754  -0.00000  -0.00004   0.00000  -0.00004   2.08750
   A57        2.05738   0.00001  -0.00008   0.00000  -0.00008   2.05730
   A58        2.11801  -0.00002  -0.00040   0.00000  -0.00040   2.11760
   A59        2.10777   0.00001   0.00047   0.00000   0.00047   2.10824
   A60        2.11980   0.00002   0.00008   0.00000   0.00008   2.11988
   A61        2.07812  -0.00002  -0.00008   0.00000  -0.00008   2.07804
   A62        2.08527   0.00000  -0.00001   0.00000  -0.00001   2.08526
   A63        1.83750   0.00000   0.00127   0.00000   0.00127   1.83877
   A64        1.94159   0.00002   0.00025   0.00000   0.00025   1.94184
   A65        1.93414  -0.00001  -0.00044   0.00000  -0.00044   1.93371
   A66        1.93966  -0.00003  -0.00005   0.00000  -0.00005   1.93961
   A67        1.88127  -0.00001  -0.00080   0.00000  -0.00080   1.88047
   A68        1.89058  -0.00000   0.00017   0.00000   0.00017   1.89075
   A69        1.87406   0.00003   0.00087   0.00000   0.00087   1.87493
    D1        0.01993  -0.00002  -0.00107   0.00000  -0.00107   0.01886
    D2       -3.13292  -0.00001  -0.00140   0.00000  -0.00140  -3.13432
    D3       -3.12600   0.00000   0.00057   0.00000   0.00057  -3.12542
    D4        0.00433   0.00001   0.00024   0.00000   0.00024   0.00458
    D5       -0.00345   0.00003   0.00272   0.00000   0.00272  -0.00073
    D6        3.12970   0.00002   0.00138   0.00000   0.00138   3.13107
    D7       -3.14075   0.00000   0.00110   0.00000   0.00110  -3.13965
    D8       -0.00760   0.00000  -0.00025   0.00000  -0.00025  -0.00785
    D9       -0.00331   0.00001  -0.00162   0.00000  -0.00162  -0.00493
   D10        3.13023   0.00001  -0.00044   0.00000  -0.00044   3.12979
   D11       -3.13366  -0.00001  -0.00129   0.00000  -0.00129  -3.13495
   D12       -0.00012  -0.00000  -0.00011   0.00000  -0.00011  -0.00023
   D13       -0.02883   0.00000   0.00253   0.00000   0.00253  -0.02630
   D14        3.06974   0.00005  -0.00094   0.00000  -0.00094   3.06880
   D15        3.12058  -0.00000   0.00138   0.00000   0.00138   3.12196
   D16       -0.06403   0.00004  -0.00209   0.00000  -0.00209  -0.06612
   D17        0.04615   0.00000  -0.00083   0.00000  -0.00083   0.04532
   D18       -3.08729  -0.00006  -0.00198   0.00000  -0.00198  -3.08927
   D19       -3.05080  -0.00004   0.00281   0.00000   0.00281  -3.04799
   D20        0.09895  -0.00010   0.00166   0.00000   0.00166   0.10060
   D21       -2.76035  -0.00005   0.01008   0.00000   0.01008  -2.75027
   D22        0.35572   0.00005   0.01030   0.00000   0.01030   0.36602
   D23        0.33557  -0.00000   0.00637   0.00000   0.00637   0.34195
   D24       -2.83154   0.00009   0.00659   0.00000   0.00659  -2.82495
   D25       -0.03065  -0.00002  -0.00178   0.00000  -0.00178  -0.03243
   D26        3.11944  -0.00002  -0.00044   0.00000  -0.00044   3.11901
   D27        3.10313   0.00004  -0.00068   0.00000  -0.00068   3.10245
   D28       -0.02997   0.00004   0.00067   0.00000   0.00067  -0.02930
   D29        2.55610  -0.00025  -0.00962   0.00000  -0.00962   2.54648
   D30       -0.57778  -0.00031  -0.01071   0.00000  -0.01071  -0.58849
   D31       -0.43980  -0.00023   0.01777   0.00000   0.01777  -0.42204
   D32       -3.08007   0.00024   0.00028   0.00000   0.00028  -3.07979
   D33        0.06998   0.00017   0.00349   0.00000   0.00349   0.07347
   D34        2.26465   0.00000  -0.00209   0.00000  -0.00209   2.26256
   D35       -0.85154   0.00000  -0.00114   0.00000  -0.00114  -0.85267
   D36       -0.88370   0.00005  -0.00469   0.00000  -0.00469  -0.88839
   D37        2.28330   0.00005  -0.00374   0.00000  -0.00374   2.27956
   D38       -0.89445   0.00031  -0.00959   0.00000  -0.00959  -0.90404
   D39        2.25538   0.00025  -0.00644   0.00000  -0.00644   2.24894
   D40       -3.09752   0.00000   0.00114   0.00000   0.00114  -3.09637
   D41        0.03371   0.00001   0.00089   0.00000   0.00089   0.03460
   D42        0.01911   0.00000   0.00021   0.00000   0.00021   0.01931
   D43       -3.13286   0.00001  -0.00005   0.00000  -0.00005  -3.13290
   D44        3.10269  -0.00000  -0.00068   0.00000  -0.00068   3.10201
   D45       -0.04674   0.00000   0.00090   0.00000   0.00090  -0.04583
   D46       -0.01416  -0.00000   0.00026   0.00000   0.00026  -0.01389
   D47        3.11960   0.00001   0.00185   0.00000   0.00185   3.12145
   D48       -0.01281   0.00000  -0.00007   0.00000  -0.00007  -0.01287
   D49        3.12822   0.00000  -0.00002   0.00000  -0.00002   3.12819
   D50        3.13916   0.00000   0.00019   0.00000   0.00019   3.13935
   D51       -0.00300  -0.00000   0.00023   0.00000   0.00023  -0.00277
   D52        0.00287  -0.00000  -0.00088   0.00000  -0.00088   0.00200
   D53        3.13660   0.00001   0.00028   0.00000   0.00028   3.13688
   D54       -3.13082  -0.00001  -0.00247   0.00000  -0.00247  -3.13329
   D55        0.00291  -0.00000  -0.00132   0.00000  -0.00132   0.00159
   D56        0.00116  -0.00001  -0.00053   0.00000  -0.00053   0.00063
   D57       -3.13379  -0.00000  -0.00031   0.00000  -0.00031  -3.13410
   D58       -3.13986  -0.00001  -0.00058   0.00000  -0.00058  -3.14044
   D59        0.00837  -0.00000  -0.00036   0.00000  -0.00036   0.00802
   D60        0.00377   0.00001   0.00100   0.00000   0.00100   0.00477
   D61        3.13872   0.00000   0.00078   0.00000   0.00078   3.13950
   D62       -3.12992   0.00000  -0.00016   0.00000  -0.00016  -3.13008
   D63        0.00503  -0.00000  -0.00038   0.00000  -0.00038   0.00465
   D64       -0.02103   0.00001   0.00142   0.00000   0.00142  -0.01961
   D65       -3.11339  -0.00012  -0.00633   0.00000  -0.00633  -3.11971
   D66       -3.13890   0.00005   0.00083   0.00000   0.00083  -3.13808
   D67        0.05192  -0.00009  -0.00692   0.00000  -0.00692   0.04501
   D68        0.02094   0.00001  -0.00039   0.00000  -0.00039   0.02056
   D69       -3.12036   0.00002   0.00031   0.00000   0.00031  -3.12005
   D70        3.13890  -0.00002   0.00021   0.00000   0.00021   3.13911
   D71       -0.00240  -0.00002   0.00091   0.00000   0.00091  -0.00149
   D72        0.00399  -0.00003  -0.00153   0.00000  -0.00153   0.00246
   D73        3.12067  -0.00004  -0.00194   0.00000  -0.00194   3.11873
   D74        3.09908   0.00010   0.00587   0.00000   0.00587   3.10495
   D75       -0.06742   0.00008   0.00546   0.00000   0.00546  -0.06196
   D76       -0.53754   0.00026   0.02651   0.00000   0.02651  -0.51103
   D77        2.65247   0.00013   0.01886   0.00000   0.01886   2.67132
   D78        0.01382   0.00003   0.00061   0.00000   0.00061   0.01443
   D79        3.12988  -0.00000  -0.00012   0.00000  -0.00012   3.12976
   D80       -3.10301   0.00005   0.00100   0.00000   0.00100  -3.10201
   D81        0.01306   0.00001   0.00027   0.00000   0.00027   0.01333
   D82       -0.01404  -0.00001   0.00042   0.00000   0.00042  -0.01362
   D83        3.13504   0.00000   0.00242   0.00000   0.00242   3.13745
   D84       -3.12998   0.00002   0.00115   0.00000   0.00115  -3.12883
   D85        0.01910   0.00004   0.00315   0.00000   0.00315   0.02225
   D86       -0.00335  -0.00001  -0.00053   0.00000  -0.00053  -0.00389
   D87        3.13794  -0.00002  -0.00123   0.00000  -0.00123   3.13671
   D88        3.13080  -0.00003  -0.00253   0.00000  -0.00253   3.12827
   D89       -0.01109  -0.00003  -0.00322   0.00000  -0.00322  -0.01431
   D90       -0.29375  -0.00001  -0.05049   0.00000  -0.05049  -0.34424
   D91        1.79892  -0.00001  -0.05162   0.00000  -0.05162   1.74730
   D92       -2.40193   0.00001  -0.05085   0.00000  -0.05085  -2.45278
   D93        2.85554   0.00001  -0.04842   0.00000  -0.04842   2.80712
   D94       -1.33497   0.00001  -0.04956   0.00000  -0.04956  -1.38453
   D95        0.74736   0.00002  -0.04879   0.00000  -0.04879   0.69858
         Item               Value     Threshold  Converged?
 Maximum Force            0.000313     0.000450     YES
 RMS     Force            0.000070     0.000300     YES
 Maximum Displacement     0.097133     0.001800     NO 
 RMS     Displacement     0.026329     0.001200     NO 
 Predicted change in Energy=-4.262934D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.462902   -2.864733    2.220451
      2          6           0       -2.812048   -2.536720    2.297507
      3          6           0       -3.431430   -1.894407    1.232955
      4          6           0       -2.727889   -1.559218    0.075195
      5          6           0       -1.369609   -1.866586    0.043458
      6          6           0       -0.733565   -2.527886    1.086051
      7          1           0       -0.972826   -3.379598    3.039537
      8          1           0       -3.383957   -2.791334    3.183302
      9          1           0       -4.485049   -1.642321    1.274519
     10          1           0        0.319562   -2.771837    1.024016
     11         53           0       -0.150270   -1.318528   -1.639190
     12          6           0       -3.474570   -0.937890   -1.111174
     13          8           0       -2.905282   -1.071947   -2.222730
     14          8           0       -4.566212   -0.394751   -0.870596
     15          6           0        1.878074   -0.781567   -1.255269
     16          6           0        2.371419   -0.313023   -0.100205
     17          6           0        3.821943    0.065590   -0.123207
     18          6           0        4.252246    1.310038    0.350250
     19          6           0        4.771940   -0.813371   -0.651129
     20          6           0        5.591224    1.672558    0.275476
     21          1           0        3.530640    2.002334    0.770968
     22          6           0        6.114047   -0.452696   -0.720081
     23          1           0        4.452168   -1.787887   -1.003547
     24          6           0        6.528493    0.792336   -0.259876
     25          1           0        5.904289    2.646668    0.636258
     26          1           0        6.837134   -1.150443   -1.129165
     27          1           0        7.574705    1.074100   -0.311212
     28          6           0        0.028707    1.792837    0.149618
     29          6           0        0.151262    0.902058    1.214415
     30          6           0       -0.898953    0.774891    2.122099
     31          6           0       -2.055222    1.528587    1.960861
     32          6           0       -2.201721    2.409534    0.889729
     33          6           0       -1.140671    2.524612   -0.010772
     34          1           0        0.835377    1.901159   -0.567203
     35          1           0       -0.828476    0.070631    2.944474
     36          1           0       -2.867397    1.408259    2.671330
     37          1           0       -1.228714    3.199655   -0.856946
     38         16           0        1.621296   -0.055238    1.521579
     39          6           0       -3.455264    3.222294    0.711036
     40          1           0       -4.290057    2.790329    1.267522
     41          1           0       -3.309040    4.246658    1.070318
     42          1           0       -3.739043    3.282409   -0.342829
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390584   0.000000
     3  C    2.406612   1.389054   0.000000
     4  C    2.811883   2.429252   1.395612   0.000000
     5  C    2.396727   2.758704   2.380501   1.392984   0.000000
     6  C    1.390059   2.405784   2.775131   2.436693   1.388837
     7  H    1.084510   2.154945   3.393267   3.896326   3.379812
     8  H    2.150098   1.084685   2.147227   3.407179   3.843355
     9  H    3.394473   2.155316   1.084153   2.129061   3.357346
    10  H    2.148782   3.388811   3.857911   3.414332   2.152736
    11  I    4.360112   4.905776   4.398507   3.105022   2.149060
    12  C    4.342725   3.822866   2.532140   1.533314   2.574201
    13  O    5.003638   4.752557   3.590965   2.355708   2.850500
    14  O    5.028510   4.207374   2.821635   2.372748   3.635940
    15  C    5.251889   6.140035   5.968293   4.856930   3.662159
    16  C    5.157392   6.128800   6.160451   5.252305   4.053331
    17  C    6.481443   7.526068   7.634932   6.751271   5.541958
    18  C    7.320470   8.276086   8.371769   7.551858   6.464543
    19  C    7.164309   8.317528   8.486089   7.571741   6.269796
    20  C    8.609915   9.613616   9.749272   8.927044   7.812334
    21  H    7.122135   7.947517   7.991774   7.234496   6.285718
    22  C    8.477901   9.650086   9.849316   8.946322   7.654227
    23  H    6.822156   8.014147   8.195390   7.264241   5.915700
    24  C    9.131735  10.240534  10.423397   9.556290   8.339179
    25  H    9.335990  10.276273  10.398705   9.618667   8.580819
    26  H    9.113140  10.332984  10.562979   9.649210   8.320970
    27  H   10.178510  11.301684  11.503543  10.640823   9.422005
    28  C    5.310951   5.606102   5.171261   4.340580   3.918920
    29  C    4.219757   4.666850   4.544914   3.955403   3.368913
    30  C    3.684369   3.828507   3.785389   3.603177   3.394063
    31  C    4.440663   4.148835   3.760410   3.680048   3.959002
    32  C    5.489496   5.178781   4.489310   4.085500   4.437768
    33  C    5.841851   5.808505   5.130513   4.382273   4.397496
    34  H    5.980537   6.419115   5.987699   5.008367   4.408035
    35  H    3.089186   3.339372   3.683211   3.807485   3.530089
    36  H    4.520438   3.963037   3.646185   3.945289   4.457992
    37  H    6.804558   6.735244   5.930355   5.075754   5.147560
    38  S    4.230126   5.139490   5.384783   4.823835   3.796226
    39  C    6.580253   6.008066   5.143306   4.878137   5.540064
    40  H    6.393794   5.623418   4.762897   4.772900   5.631536
    41  H    7.436592   6.911382   6.144437   5.919138   6.495197
    42  H    7.038364   6.457008   5.420070   4.963722   5.681161
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144474   0.000000
     8  H    3.390051   2.486015   0.000000
     9  H    3.859194   4.297573   2.485174   0.000000
    10  H    1.082791   2.470216   4.287068   4.941948   0.000000
    11  I    3.038044   5.178329   5.990185   5.233054   3.070100
    12  C    3.856033   5.426699   4.678247   2.684926   4.724176
    13  O    4.217125   6.062268   5.693031   3.879657   4.881660
    14  O    4.802906   6.091869   4.855454   2.482849   5.754205
    15  C    3.918171   5.772587   7.171405   6.901454   3.403715
    16  C    3.994214   5.517775   7.074447   7.118151   3.394077
    17  C    5.379690   6.697916   8.427337   8.595157   4.651213
    18  C    6.334774   7.518399   9.119157   9.268820   5.708035
    19  C    6.022287   7.294442   9.226801   9.491424   5.144451
    20  C    7.635687   8.732186  10.437224  10.654473   6.935660
    21  H    6.229415   7.375148   8.752729   8.819771   5.759146
    22  C    7.379587   8.539628  10.531747  10.850552   6.480459
    23  H    5.639667   6.950585   8.940999   9.224133   4.707186
    24  C    8.097708   9.195703  11.088500  11.383323   7.273413
    25  H    8.428488   9.454435  11.060326  11.257937   7.791002
    26  H    8.007497   9.129222  11.214303  11.584968   7.052932
    27  H    9.162641  10.204079  12.134475  12.463192   8.319324
    28  C    4.486269   6.009059   6.470250   5.782708   4.656760
    29  C    3.544560   4.788237   5.478634   5.288938   3.682672
    30  C    3.465412   4.255224   4.474300   4.406971   3.907665
    31  C    4.355117   5.140564   4.682053   4.053367   5.001092
    32  C    5.154817   6.296500   5.805790   4.666818   5.763810
    33  C    5.186182   6.647725   6.594977   5.495468   5.590656
    34  H    4.981091   6.645643   7.340883   6.652453   4.963359
    35  H    3.196097   3.454556   3.844265   4.369610   3.617426
    36  H    4.749694   5.162223   4.262105   3.724772   5.508499
    37  H    6.068371   7.650792   7.540599   6.212213   6.449332
    38  S    3.442243   4.481633   5.941389   6.314058   3.053193
    39  C    6.372821   7.427610   6.502377   5.004243   7.090618
    40  H    6.400389   7.225791   5.970444   4.436943   7.228110
    41  H    7.247603   8.215564   7.348718   6.008725   7.901149
    42  H    6.695829   7.967101   7.032073   5.236918   7.415823
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387426   0.000000
    13  O    2.826909   1.256032   0.000000
    14  O    4.576531   1.242803   2.246229   0.000000
    15  C    2.133050   5.356865   4.888845   6.467335   0.000000
    16  C    3.120646   5.965577   5.738001   6.980753   1.340559
    17  C    4.471293   7.431160   7.138455   8.433958   2.403719
    18  C    5.499943   8.178791   7.970212   9.064324   3.548125
    19  C    5.045751   8.260271   7.840697   9.350106   2.956426
    20  C    6.751096   9.535505   9.271675  10.428842   4.706739
    21  H    5.512357   7.826898   7.735278   8.602311   3.819256
    22  C    6.390312   9.608847   9.164591  10.681476   4.282295
    23  H    4.669773   7.972908   7.492066   9.126318   2.775248
    24  C    7.138917  10.187230   9.814503  11.174732   5.009429
    25  H    7.586707  10.191445   9.980504  11.006917   5.616144
    26  H    7.008009  10.313910   9.803914  11.431283   4.974359
    27  H    8.195330  11.259419  10.866902  12.242234   6.065175
    28  C    3.593392   4.617295   4.737438   5.190343   3.467193
    29  C    3.628358   4.684061   5.005310   5.318228   3.451929
    30  C    4.369236   4.474536   5.129689   4.875764   4.641235
    31  C    4.969434   4.187536   4.998781   4.245168   5.581320
    32  C    4.949983   4.102317   4.722617   4.068609   5.606146
    33  C    4.289797   4.318204   4.576226   4.582173   4.646764
    34  H    3.533701   5.189580   5.056942   5.877109   2.959337
    35  H    4.837324   4.946434   5.684945   5.361158   5.068481
    36  H    5.779164   4.492262   5.486774   4.322275   6.537050
    37  H    4.710512   4.714634   4.787779   4.904980   5.065661
    38  S    3.837291   5.803301   5.961833   6.642516   2.881731
    39  C    6.088153   4.541800   5.229719   4.101071   6.952824
    40  H    6.516864   4.496980   5.386709   3.846108   7.561003
    41  H    6.949140   5.627241   6.268552   5.185587   7.589305
    42  H    5.977330   4.297816   4.815559   3.805819   6.992886
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499298   0.000000
    18  C    2.524825   1.399276   0.000000
    19  C    2.513238   1.397773   2.404518   0.000000
    20  C    3.801422   2.423149   1.389199   2.776628   0.000000
    21  H    2.731961   2.152994   1.084893   3.389894   2.144824
    22  C    3.796184   2.424587   2.778335   1.391435   2.404409
    23  H    2.705691   2.146523   3.386720   1.084497   3.861091
    24  C    4.304483   2.805754   2.412793   2.411815   1.392791
    25  H    4.667259   3.402192   2.144208   3.861534   1.084926
    26  H    4.658609   3.403244   3.863196   2.146430   3.390375
    27  H    5.389138   3.890458   3.395870   3.396112   2.153265
    28  C    3.159962   4.176895   4.255776   5.470995   5.565241
    29  C    2.851972   3.995348   4.210854   5.270068   5.573909
    30  C    4.100918   5.275544   5.473635   6.509409   6.807218
    31  C    5.218685   6.405058   6.513523   7.675768   7.831308
    32  C    5.413492   6.542525   6.569141   7.835388   7.851778
    33  C    4.516077   5.539582   5.539772   6.819909   6.791638
    34  H    2.734980   3.533557   3.586940   4.782494   4.835333
    35  H    4.433575   5.571093   5.837795   6.713753   7.134582
    36  H    6.171663   7.372887   7.489084   8.621708   8.795354
    37  H    5.086504   5.989146   5.921900   7.221813   7.079969
    38  S    1.805359   2.750048   3.187144   3.901536   4.505372
    39  C    6.863440   7.976119   7.949377   9.264393   9.188598
    40  H    7.475074   8.669652   8.718003   9.939198   9.993662
    41  H    7.377562   8.352050   8.143419   9.688627   9.299056
    42  H    7.093923   8.219773   8.260224   9.450254   9.488298
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863210   0.000000
    23  H    4.285311   2.150564   0.000000
    24  C    3.393208   1.390561   3.394366   0.000000
    25  H    2.463234   3.389648   4.945997   2.152030   0.000000
    26  H    4.948072   1.084922   2.471877   2.150655   4.290102
    27  H    4.288029   2.152162   4.291915   1.084705   2.482128
    28  C    3.562794   6.544476   5.806754   6.589075   5.957206
    29  C    3.581542   6.413457   5.536510   6.546346   6.039474
    30  C    4.790977   7.665972   6.706116   7.800068   7.210781
    31  C    5.730806   8.823259   7.882439   8.896848   8.146072
    32  C    5.748032   8.940685   8.091791   8.952852   8.113437
    33  C    4.764980   7.873907   7.131837   7.866315   7.075663
    34  H    3.010877   5.781727   5.184654   5.808228   5.262886
    35  H    5.239990   7.867748   6.850267   8.056904   7.569276
    36  H    6.700685   9.779119   8.791821   9.861749   9.089425
    37  H    5.170603   8.202106   7.561051   8.144074   7.308569
    38  S    2.905618   5.036648   4.170392   5.288908   5.140828
    39  C    7.091879  10.350138   9.516784  10.320987   9.377535
    40  H    7.875963  11.077597  10.126417  11.107022  10.214882
    41  H    7.204708  10.681012  10.047536  10.510890   9.361292
    42  H    7.465080  10.544037   9.656106  10.565493   9.713734
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482267   0.000000
    28  C    7.526810   7.594145   0.000000
    29  C    7.376043   7.580543   1.393665   0.000000
    30  C    8.609569   8.821191   2.405711   1.393920   0.000000
    31  C    9.787720   9.904765   2.773660   2.412114   1.389609
    32  C    9.922211   9.940027   2.429585   2.813261   2.426520
    33  C    8.854502   8.840363   1.388763   2.408912   2.769312
    34  H    6.756417   6.794711   1.084566   2.154154   3.392451
    35  H    8.766250   9.067518   3.392930   2.155054   1.085011
    36  H   10.731666  10.864839   3.859320   3.389860   2.139529
    37  H    9.168171   9.072816   2.138554   3.387303   3.855247
    38  S    5.952385   6.330687   2.798928   1.780944   2.720550
    39  C   11.333165  11.283614   3.807438   4.317860   3.809935
    40  H   12.045255  12.091750   4.571260   4.826355   4.036320
    41  H   11.700909  11.420580   4.243757   4.814645   4.355218
    42  H   11.494522  11.527294   4.081331   4.819290   4.519914
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394581   0.000000
    33  C    2.390775   1.396413   0.000000
    34  H    3.858170   3.406619   2.145477   0.000000
    35  H    2.144303   3.402682   3.853954   4.295476   0.000000
    36  H    1.085759   2.149368   3.379571   4.943843   2.453784
    37  H    3.378701   2.149861   1.086022   2.455710   4.939815
    38  S    4.027190   4.592362   4.078258   2.967856   2.835816
    39  C    2.528007   1.504619   2.522916   4.667857   4.671321
    40  H    2.658420   2.156126   3.409292   5.516059   4.710782
    41  H    3.122985   2.152624   2.972544   5.035774   5.206232
    42  H    3.349348   2.155103   2.726913   4.783671   5.439970
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.282886   0.000000
    38  S    4.859230   4.937030   0.000000
    39  C    2.734788   2.723344   6.096774   0.000000
    40  H    2.429970   3.748697   6.565507   1.092314   0.000000
    41  H    3.288586   3.022965   6.558822   1.095348   1.766969
    42  H    3.654772   2.563770   6.584006   1.093057   1.771719
                   41         42
    41  H    0.000000
    42  H    1.763990   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.923155   -1.026975    3.060321
      2          6           0       -3.233189   -0.614378    2.842842
      3          6           0       -3.727948   -0.530885    1.547576
      4          6           0       -2.935735   -0.847896    0.443205
      5          6           0       -1.616782   -1.221084    0.691195
      6          6           0       -1.106329   -1.332898    1.977976
      7          1           0       -1.531198   -1.110115    4.068101
      8          1           0       -3.872525   -0.368009    3.683730
      9          1           0       -4.750503   -0.221263    1.363448
     10          1           0       -0.082383   -1.645344    2.140296
     11         53           0       -0.263572   -1.641765   -0.924450
     12          6           0       -3.552950   -0.833457   -0.960323
     13          8           0       -2.945080   -1.528080   -1.812149
     14          8           0       -4.593179   -0.170964   -1.113901
     15          6           0        1.787453   -1.121496   -0.655159
     16          6           0        2.267591   -0.184555    0.174724
     17          6           0        3.748843    0.038228    0.110253
     18          6           0        4.281306    1.324342   -0.032453
     19          6           0        4.628109   -1.047183    0.160689
     20          6           0        5.652711    1.515327   -0.144925
     21          1           0        3.614984    2.179867   -0.065376
     22          6           0        6.002135   -0.855185    0.054478
     23          1           0        4.227292   -2.046553    0.290070
     24          6           0        6.519579    0.426050   -0.101569
     25          1           0        6.046399    2.518851   -0.267446
     26          1           0        6.668774   -1.709905    0.100305
     27          1           0        7.590613    0.577420   -0.182548
     28          6           0        0.146179    1.927143   -0.838045
     29          6           0        0.121658    1.660111    0.529579
     30          6           0       -0.980686    2.059843    1.283279
     31          6           0       -2.042938    2.714869    0.672070
     32          6           0       -2.042899    2.971838   -0.698632
     33          6           0       -0.931410    2.564343   -1.439246
     34          1           0        0.994986    1.619847   -1.439192
     35          1           0       -1.025327    1.841015    2.345056
     36          1           0       -2.898137    3.008979    1.272909
     37          1           0       -0.906041    2.747307   -2.509445
     38         16           0        1.467084    0.877789    1.395352
     39          6           0       -3.194769    3.676294   -1.362573
     40          1           0       -4.096944    3.625487   -0.748857
     41          1           0       -2.961521    4.733928   -1.526257
     42          1           0       -3.417060    3.235384   -2.337745
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2629643           0.1131747           0.1011988
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3361.4455612515 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3361.4085194381 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3361.4031066793 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.19D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  9.01D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999926    0.012134    0.000700   -0.000264 Ang=   1.39 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37807500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   3537.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.98D-15 for    902    255.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   3537.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.21D-14 for   2963   2539.
 Error on total polarization charges =  0.06428
 SCF Done:  E(RwB97XD) =  -8316.25188037     A.U. after   15 cycles
            NFock= 15  Conv=0.52D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000026733   -0.000083808   -0.000034184
      2        6          -0.000006016    0.000000999   -0.000038722
      3        6          -0.000007192    0.000148557    0.000048415
      4        6          -0.000045048   -0.000181989    0.000046609
      5        6          -0.000187292    0.000044806    0.000000043
      6        6           0.000081720   -0.000083483    0.000155371
      7        1           0.000016647    0.000009184   -0.000011456
      8        1          -0.000001470    0.000003012   -0.000000486
      9        1           0.000041064   -0.000007684    0.000009787
     10        1           0.000065292   -0.000001922    0.000045705
     11       53           0.000058133   -0.000030993   -0.000185610
     12        6          -0.000043031    0.000158137    0.000260912
     13        8          -0.000051552    0.000010561   -0.000097400
     14        8           0.000083514   -0.000167846   -0.000210920
     15        6          -0.000003627   -0.000071994   -0.000069984
     16        6          -0.000053308   -0.000086145   -0.000107523
     17        6          -0.000041719    0.000092437    0.000040469
     18        6           0.000027817   -0.000020288    0.000016563
     19        6          -0.000010408    0.000027325   -0.000034656
     20        6           0.000022133    0.000016814    0.000021540
     21        1          -0.000006115   -0.000019849    0.000009127
     22        6           0.000003028    0.000019570   -0.000046800
     23        1           0.000057803   -0.000023692    0.000038921
     24        6          -0.000003049   -0.000038678    0.000025404
     25        1          -0.000005886    0.000007424   -0.000007011
     26        1          -0.000002979   -0.000007211    0.000000098
     27        1           0.000001401   -0.000005583    0.000001088
     28        6           0.000090158    0.000009400    0.000144159
     29        6          -0.000032851   -0.000089132   -0.000132191
     30        6          -0.000120367    0.000096719   -0.000011386
     31        6           0.000034325   -0.000099670    0.000160493
     32        6           0.000021881    0.000116746   -0.000195065
     33        6          -0.000045082    0.000003477    0.000047689
     34        1          -0.000015895    0.000004665    0.000025372
     35        1           0.000068718    0.000091326   -0.000082288
     36        1          -0.000028974   -0.000003535   -0.000000009
     37        1           0.000012945   -0.000024060   -0.000002198
     38       16           0.000087963    0.000142958    0.000121079
     39        6          -0.000009488    0.000012048    0.000009245
     40        1           0.000009616    0.000011238    0.000026252
     41        1          -0.000019987    0.000000792    0.000000306
     42        1          -0.000016087    0.000019364    0.000013242
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000260912 RMS     0.000073536

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000889780 RMS     0.000135871
 Search for a local minimum.
 Step number  82 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70   71
                                                     72   73   74   75   76
                                                     77   78   79   80   81
                                                     82
 DE= -2.22D-05 DEPred=-4.26D-06 R= 5.20D+00
 TightC=F SS=  1.41D+00  RLast= 1.32D-01 DXNew= 1.4142D-01 3.9545D-01
 Trust test= 5.20D+00 RLast= 1.32D-01 DXMaxT set to 1.41D-01
 ITU=  1  1 -1  1 -1  1 -1 -1  1  1 -1 -1  0  0  0 -1 -1 -1  1 -1
 ITU= -1  1  1 -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0
 ITU=  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1
 ITU= -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0
 ITU=  1  0
     Eigenvalues ---    0.00011   0.00345   0.00507   0.00666   0.01097
     Eigenvalues ---    0.01413   0.01597   0.01614   0.01705   0.01757
     Eigenvalues ---    0.01818   0.01846   0.01887   0.01974   0.02065
     Eigenvalues ---    0.02126   0.02177   0.02272   0.02369   0.02403
     Eigenvalues ---    0.02433   0.02475   0.02547   0.02581   0.02664
     Eigenvalues ---    0.02730   0.02819   0.02837   0.02897   0.02921
     Eigenvalues ---    0.02950   0.03049   0.03505   0.04686   0.05594
     Eigenvalues ---    0.05798   0.06617   0.10309   0.10394   0.10614
     Eigenvalues ---    0.10699   0.11143   0.11259   0.11400   0.11595
     Eigenvalues ---    0.11762   0.11826   0.12128   0.12220   0.12235
     Eigenvalues ---    0.12329   0.12421   0.12507   0.12578   0.13482
     Eigenvalues ---    0.13949   0.15670   0.16334   0.16951   0.18327
     Eigenvalues ---    0.18637   0.18782   0.18849   0.19093   0.19340
     Eigenvalues ---    0.19418   0.19486   0.19533   0.19976   0.20507
     Eigenvalues ---    0.20737   0.21446   0.23627   0.24094   0.25499
     Eigenvalues ---    0.27205   0.28340   0.29395   0.30632   0.31811
     Eigenvalues ---    0.32589   0.33428   0.33798   0.34155   0.34779
     Eigenvalues ---    0.35704   0.36041   0.36062   0.36102   0.36118
     Eigenvalues ---    0.36188   0.36252   0.36272   0.36309   0.36466
     Eigenvalues ---    0.36486   0.36526   0.37194   0.39353   0.40013
     Eigenvalues ---    0.41946   0.42319   0.42559   0.42700   0.43196
     Eigenvalues ---    0.46801   0.47493   0.47751   0.47827   0.47972
     Eigenvalues ---    0.48038   0.50182   0.51511   0.51767   0.53322
     Eigenvalues ---    0.55076   0.59348   0.75095   0.82185   2.50909
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    82   81   80   79   78   77   76   75   74   73
 RFO step:  Lambda=-1.00527445D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.08475    0.33544    0.64600   -0.37581   -0.55745
                  RFO-DIIS coefs:    0.27605    0.10577   -0.59036   -0.33469    0.41031
 Iteration  1 RMS(Cart)=  0.00579589 RMS(Int)=  0.00000975
 Iteration  2 RMS(Cart)=  0.00002095 RMS(Int)=  0.00000119
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000119
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62782   0.00003   0.00004   0.00006   0.00011   2.62793
    R2        2.62683  -0.00003  -0.00005  -0.00003  -0.00008   2.62675
    R3        2.04943  -0.00001  -0.00002  -0.00000  -0.00002   2.04941
    R4        2.62493  -0.00001  -0.00004  -0.00004  -0.00008   2.62485
    R5        2.04976  -0.00000   0.00001  -0.00002  -0.00001   2.04975
    R6        2.63732  -0.00004  -0.00006   0.00006   0.00000   2.63733
    R7        2.04875  -0.00004  -0.00006  -0.00004  -0.00011   2.04865
    R8        2.63236  -0.00000  -0.00030   0.00029  -0.00002   2.63234
    R9        2.89754   0.00005  -0.00006   0.00028   0.00022   2.89776
   R10        2.62452   0.00020   0.00021   0.00033   0.00053   2.62505
   R11        4.06113   0.00018  -0.00014   0.00191   0.00177   4.06291
   R12        2.04618   0.00006   0.00005   0.00015   0.00020   2.04637
   R13        4.03088   0.00009  -0.00002  -0.00135  -0.00137   4.02951
   R14        2.37356   0.00006   0.00019   0.00003   0.00022   2.37378
   R15        2.34856  -0.00019  -0.00025  -0.00001  -0.00026   2.34830
   R16        2.53329   0.00022   0.00021  -0.00021   0.00000   2.53329
   R17        2.83326   0.00005   0.00022   0.00009   0.00030   2.83357
   R18        3.41163   0.00018   0.00003   0.00079   0.00082   3.41245
   R19        2.64425  -0.00000   0.00003  -0.00002   0.00001   2.64426
   R20        2.64141   0.00005   0.00015   0.00008   0.00023   2.64164
   R21        2.62521   0.00002   0.00005   0.00005   0.00010   2.62531
   R22        2.05015  -0.00001  -0.00007   0.00000  -0.00006   2.05009
   R23        2.62943  -0.00001  -0.00005  -0.00004  -0.00008   2.62935
   R24        2.04940  -0.00001  -0.00003  -0.00002  -0.00005   2.04935
   R25        2.63199   0.00001  -0.00003  -0.00003  -0.00006   2.63193
   R26        2.05021   0.00000   0.00000  -0.00000  -0.00000   2.05021
   R27        2.62778  -0.00002  -0.00004   0.00002  -0.00002   2.62776
   R28        2.05021   0.00000  -0.00000   0.00001   0.00001   2.05021
   R29        2.04980  -0.00000   0.00000  -0.00000  -0.00000   2.04979
   R30        2.63364  -0.00010  -0.00039  -0.00002  -0.00041   2.63324
   R31        2.62438   0.00008   0.00027   0.00006   0.00034   2.62472
   R32        2.04953  -0.00003   0.00003  -0.00008  -0.00005   2.04949
   R33        2.63413  -0.00000   0.00025  -0.00009   0.00016   2.63429
   R34        3.36550   0.00010   0.00002  -0.00011  -0.00009   3.36541
   R35        2.62598  -0.00005  -0.00033  -0.00009  -0.00042   2.62556
   R36        2.05037  -0.00011  -0.00020  -0.00009  -0.00029   2.05009
   R37        2.63538   0.00011   0.00054   0.00006   0.00060   2.63597
   R38        2.05179   0.00002   0.00005   0.00001   0.00006   2.05184
   R39        2.63884  -0.00001  -0.00019  -0.00006  -0.00025   2.63859
   R40        2.84332   0.00004  -0.00001   0.00023   0.00022   2.84354
   R41        2.05228  -0.00002  -0.00004   0.00001  -0.00003   2.05225
   R42        2.06417   0.00000   0.00006  -0.00004   0.00002   2.06420
   R43        2.06991   0.00000  -0.00002  -0.00000  -0.00002   2.06989
   R44        2.06558  -0.00001  -0.00006  -0.00000  -0.00006   2.06552
    A1        2.09106   0.00001   0.00001   0.00013   0.00014   2.09119
    A2        2.10430   0.00002   0.00008   0.00003   0.00011   2.10441
    A3        2.08782  -0.00003  -0.00008  -0.00017  -0.00025   2.08757
    A4        2.09350   0.00004   0.00021  -0.00009   0.00012   2.09361
    A5        2.09605  -0.00002  -0.00009   0.00003  -0.00006   2.09599
    A6        2.09359  -0.00003  -0.00012   0.00006  -0.00006   2.09353
    A7        2.12005  -0.00002  -0.00016  -0.00001  -0.00017   2.11987
    A8        2.10770   0.00000   0.00005  -0.00005  -0.00000   2.10770
    A9        2.05541   0.00001   0.00010   0.00006   0.00017   2.05558
   A10        2.04593   0.00003  -0.00014   0.00028   0.00014   2.04607
   A11        2.08713   0.00006   0.00040  -0.00035   0.00005   2.08719
   A12        2.14912  -0.00009  -0.00026   0.00006  -0.00020   2.14892
   A13        2.13474  -0.00001   0.00043  -0.00044  -0.00001   2.13473
   A14        2.11159  -0.00004  -0.00001  -0.00024  -0.00025   2.11134
   A15        2.03684   0.00005  -0.00043   0.00068   0.00026   2.03710
   A16        2.08028  -0.00006  -0.00041   0.00015  -0.00026   2.08002
   A17        2.09724  -0.00000   0.00006  -0.00009  -0.00003   2.09721
   A18        2.10562   0.00007   0.00035  -0.00006   0.00030   2.10592
   A19        2.05195   0.00030  -0.00130   0.00083  -0.00047   2.05149
   A20        2.00508   0.00002   0.00009   0.00000   0.00009   2.00517
   A21        2.04323   0.00018   0.00022   0.00043   0.00065   2.04388
   A22        2.23454  -0.00020  -0.00033  -0.00045  -0.00078   2.23376
   A23        2.20560   0.00089  -0.00070   0.00151   0.00081   2.20641
   A24        2.01649  -0.00018   0.00039   0.00029   0.00068   2.01717
   A25        2.30637   0.00070   0.00064   0.00011   0.00074   2.30711
   A26        1.96027  -0.00052  -0.00102  -0.00041  -0.00143   1.95884
   A27        2.11403   0.00001   0.00034   0.00027   0.00061   2.11465
   A28        2.09964   0.00003  -0.00008  -0.00008  -0.00016   2.09948
   A29        2.06922  -0.00004  -0.00024  -0.00019  -0.00043   2.06878
   A30        2.10630   0.00002   0.00015   0.00010   0.00025   2.10655
   A31        2.08770  -0.00003  -0.00008   0.00002  -0.00006   2.08763
   A32        2.08914   0.00000  -0.00006  -0.00012  -0.00018   2.08896
   A33        2.10746   0.00002   0.00011   0.00012   0.00023   2.10769
   A34        2.07990   0.00004   0.00038  -0.00005   0.00032   2.08022
   A35        2.09581  -0.00006  -0.00050  -0.00006  -0.00056   2.09525
   A36        2.09947  -0.00001  -0.00002   0.00004   0.00003   2.09949
   A37        2.08809  -0.00000  -0.00008  -0.00006  -0.00014   2.08795
   A38        2.09563   0.00001   0.00010   0.00002   0.00011   2.09574
   A39        2.09805   0.00000   0.00004   0.00003   0.00006   2.09811
   A40        2.08845  -0.00001  -0.00011  -0.00001  -0.00012   2.08832
   A41        2.09667   0.00000   0.00007  -0.00002   0.00005   2.09673
   A42        2.08574   0.00000  -0.00004  -0.00010  -0.00014   2.08560
   A43        2.09797   0.00000   0.00005   0.00004   0.00009   2.09806
   A44        2.09946  -0.00001  -0.00002   0.00006   0.00004   2.09950
   A45        2.09333   0.00003   0.00003  -0.00009  -0.00005   2.09328
   A46        2.09832  -0.00002  -0.00025   0.00029   0.00005   2.09837
   A47        2.09130  -0.00001   0.00019  -0.00018   0.00001   2.09131
   A48        2.08239  -0.00007  -0.00013  -0.00007  -0.00020   2.08219
   A49        2.15068   0.00005   0.00019   0.00030   0.00049   2.15117
   A50        2.04941   0.00001  -0.00021  -0.00017  -0.00038   2.04903
   A51        2.09656   0.00011   0.00024   0.00024   0.00048   2.09705
   A52        2.09882  -0.00012  -0.00032  -0.00058  -0.00090   2.09792
   A53        2.08753   0.00001   0.00009   0.00035   0.00044   2.08797
   A54        2.11665  -0.00004  -0.00014  -0.00017  -0.00031   2.11634
   A55        2.07874   0.00003   0.00024   0.00002   0.00026   2.07901
   A56        2.08750   0.00001  -0.00009   0.00015   0.00006   2.08756
   A57        2.05730  -0.00006  -0.00013  -0.00001  -0.00013   2.05717
   A58        2.11760  -0.00008  -0.00056   0.00004  -0.00052   2.11708
   A59        2.10824   0.00014   0.00069  -0.00004   0.00065   2.10889
   A60        2.11988   0.00003   0.00010   0.00011   0.00021   2.12009
   A61        2.07804  -0.00003  -0.00028   0.00000  -0.00028   2.07776
   A62        2.08526   0.00000   0.00018  -0.00011   0.00007   2.08533
   A63        1.83877   0.00061   0.00128  -0.00025   0.00103   1.83980
   A64        1.94184  -0.00003   0.00011  -0.00034  -0.00023   1.94161
   A65        1.93371   0.00001  -0.00034   0.00061   0.00027   1.93398
   A66        1.93961   0.00005   0.00055  -0.00033   0.00023   1.93984
   A67        1.88047  -0.00002  -0.00028  -0.00004  -0.00032   1.88015
   A68        1.89075   0.00000   0.00026  -0.00030  -0.00004   1.89072
   A69        1.87493  -0.00002  -0.00033   0.00041   0.00008   1.87502
    D1        0.01886   0.00003   0.00098  -0.00018   0.00080   0.01966
    D2       -3.13432   0.00002   0.00100  -0.00026   0.00074  -3.13358
    D3       -3.12542   0.00000   0.00003  -0.00017  -0.00014  -3.12557
    D4        0.00458  -0.00001   0.00005  -0.00025  -0.00020   0.00438
    D5       -0.00073  -0.00003  -0.00146  -0.00028  -0.00174  -0.00247
    D6        3.13107  -0.00002  -0.00107  -0.00022  -0.00129   3.12978
    D7       -3.13965  -0.00001  -0.00052  -0.00029  -0.00081  -3.14046
    D8       -0.00785   0.00000  -0.00013  -0.00023  -0.00036  -0.00821
    D9       -0.00493   0.00002   0.00086   0.00030   0.00116  -0.00378
   D10        3.12979  -0.00002  -0.00037   0.00004  -0.00033   3.12946
   D11       -3.13495   0.00003   0.00084   0.00038   0.00122  -3.13374
   D12       -0.00023  -0.00001  -0.00039   0.00011  -0.00028  -0.00050
   D13       -0.02630  -0.00006  -0.00212   0.00004  -0.00207  -0.02837
   D14        3.06880  -0.00008  -0.00208  -0.00021  -0.00229   3.06652
   D15        3.12196  -0.00001  -0.00092   0.00030  -0.00062   3.12134
   D16       -0.06612  -0.00003  -0.00089   0.00005  -0.00084  -0.06696
   D17        0.04532   0.00005   0.00164  -0.00054   0.00110   0.04642
   D18       -3.08927  -0.00003   0.00128  -0.00073   0.00055  -3.08873
   D19       -3.04799   0.00007   0.00158  -0.00027   0.00132  -3.04667
   D20        0.10060  -0.00001   0.00122  -0.00046   0.00076   0.10136
   D21       -2.75027   0.00003  -0.00101  -0.00225  -0.00326  -2.75353
   D22        0.36602  -0.00013  -0.00152  -0.00310  -0.00462   0.36139
   D23        0.34195   0.00002  -0.00097  -0.00251  -0.00348   0.33847
   D24       -2.82495  -0.00015  -0.00148  -0.00336  -0.00484  -2.82979
   D25       -0.03243  -0.00001   0.00012   0.00066   0.00078  -0.03164
   D26        3.11901  -0.00002  -0.00026   0.00060   0.00033   3.11934
   D27        3.10245   0.00007   0.00047   0.00085   0.00132   3.10377
   D28       -0.02930   0.00005   0.00008   0.00079   0.00087  -0.02843
   D29        2.54648   0.00015  -0.00061  -0.00050  -0.00111   2.54537
   D30       -0.58849   0.00008  -0.00096  -0.00068  -0.00164  -0.59013
   D31       -0.42204  -0.00038  -0.00106   0.00118   0.00012  -0.42192
   D32       -3.07979  -0.00048  -0.00126   0.00173   0.00048  -3.07932
   D33        0.07347  -0.00043  -0.00116   0.00248   0.00132   0.07479
   D34        2.26256   0.00008   0.00397   0.00209   0.00607   2.26863
   D35       -0.85267   0.00005   0.00295   0.00220   0.00515  -0.84752
   D36       -0.88839   0.00005   0.00392   0.00149   0.00540  -0.88298
   D37        2.27956   0.00002   0.00289   0.00160   0.00449   2.28405
   D38       -0.90404  -0.00053   0.00304  -0.00165   0.00139  -0.90265
   D39        2.24894  -0.00048   0.00313  -0.00093   0.00220   2.25114
   D40       -3.09637  -0.00004  -0.00123   0.00015  -0.00108  -3.09745
   D41        0.03460  -0.00001  -0.00093   0.00021  -0.00071   0.03389
   D42        0.01931  -0.00000  -0.00022   0.00004  -0.00018   0.01913
   D43       -3.13290   0.00002   0.00009   0.00011   0.00019  -3.13271
   D44        3.10201   0.00002   0.00088  -0.00037   0.00050   3.10251
   D45       -0.04583   0.00000  -0.00022  -0.00043  -0.00064  -0.04647
   D46       -0.01389  -0.00001  -0.00013  -0.00027  -0.00040  -0.01430
   D47        3.12145  -0.00003  -0.00122  -0.00033  -0.00155   3.11990
   D48       -0.01287   0.00001   0.00018   0.00013   0.00031  -0.01257
   D49        3.12819   0.00001   0.00016   0.00008   0.00025   3.12844
   D50        3.13935  -0.00002  -0.00013   0.00006  -0.00006   3.13929
   D51       -0.00277  -0.00001  -0.00014   0.00002  -0.00013  -0.00289
   D52        0.00200   0.00002   0.00053   0.00033   0.00086   0.00286
   D53        3.13688  -0.00000  -0.00019   0.00008  -0.00011   3.13677
   D54       -3.13329   0.00004   0.00163   0.00039   0.00202  -3.13127
   D55        0.00159   0.00002   0.00091   0.00014   0.00104   0.00264
   D56        0.00063   0.00000   0.00021  -0.00007   0.00014   0.00077
   D57       -3.13410   0.00000   0.00019  -0.00009   0.00010  -3.13400
   D58       -3.14044   0.00000   0.00023  -0.00003   0.00020  -3.14024
   D59        0.00802   0.00000   0.00021  -0.00004   0.00017   0.00818
   D60        0.00477  -0.00002  -0.00057  -0.00015  -0.00072   0.00405
   D61        3.13950  -0.00002  -0.00054  -0.00014  -0.00068   3.13881
   D62       -3.13008   0.00001   0.00016   0.00010   0.00026  -3.12982
   D63        0.00465   0.00001   0.00018   0.00011   0.00029   0.00494
   D64       -0.01961  -0.00002  -0.00028   0.00064   0.00037  -0.01925
   D65       -3.11971   0.00017   0.00397  -0.00094   0.00303  -3.11669
   D66       -3.13808  -0.00006   0.00014  -0.00016  -0.00001  -3.13809
   D67        0.04501   0.00013   0.00439  -0.00173   0.00265   0.04766
   D68        0.02056   0.00002   0.00053  -0.00032   0.00021   0.02076
   D69       -3.12005  -0.00001   0.00003  -0.00039  -0.00036  -3.12041
   D70        3.13911   0.00007   0.00010   0.00048   0.00058   3.13970
   D71       -0.00149   0.00003  -0.00040   0.00041   0.00002  -0.00147
   D72        0.00246   0.00001   0.00018  -0.00053  -0.00035   0.00211
   D73        3.11873   0.00007   0.00128  -0.00031   0.00096   3.11969
   D74        3.10495  -0.00016  -0.00380   0.00097  -0.00284   3.10212
   D75       -0.06196  -0.00010  -0.00271   0.00118  -0.00152  -0.06349
   D76       -0.51103  -0.00013  -0.00159   0.00170   0.00011  -0.51092
   D77        2.67132   0.00005   0.00257   0.00015   0.00272   2.67405
   D78        0.01443  -0.00001  -0.00033   0.00009  -0.00024   0.01419
   D79        3.12976   0.00002   0.00012   0.00039   0.00051   3.13027
   D80       -3.10201  -0.00007  -0.00142  -0.00011  -0.00153  -3.10353
   D81        0.01333  -0.00004  -0.00096   0.00019  -0.00078   0.01255
   D82       -0.01362   0.00002   0.00056   0.00023   0.00079  -0.01283
   D83        3.13745   0.00005   0.00097   0.00057   0.00154   3.13899
   D84       -3.12883  -0.00001   0.00010  -0.00006   0.00004  -3.12879
   D85        0.02225   0.00002   0.00051   0.00027   0.00078   0.02303
   D86       -0.00389  -0.00002  -0.00065  -0.00012  -0.00077  -0.00466
   D87        3.13671   0.00001  -0.00015  -0.00005  -0.00020   3.13651
   D88        3.12827  -0.00005  -0.00107  -0.00045  -0.00152   3.12675
   D89       -0.01431  -0.00001  -0.00057  -0.00038  -0.00095  -0.01526
   D90       -0.34424   0.00001   0.00326  -0.00037   0.00289  -0.34135
   D91        1.74730  -0.00003   0.00275  -0.00024   0.00251   1.74981
   D92       -2.45278  -0.00001   0.00248   0.00046   0.00294  -2.44984
   D93        2.80712   0.00004   0.00369  -0.00003   0.00366   2.81078
   D94       -1.38453   0.00000   0.00317   0.00011   0.00328  -1.38125
   D95        0.69858   0.00002   0.00290   0.00081   0.00371   0.70229
         Item               Value     Threshold  Converged?
 Maximum Force            0.000890     0.000450     NO 
 RMS     Force            0.000136     0.000300     YES
 Maximum Displacement     0.026061     0.001800     NO 
 RMS     Displacement     0.005793     0.001200     NO 
 Predicted change in Energy=-3.725896D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.465424   -2.861154    2.221289
      2          6           0       -2.814141   -2.530718    2.296481
      3          6           0       -3.431511   -1.889123    1.230383
      4          6           0       -2.726528   -1.558278    0.072248
      5          6           0       -1.368488   -1.866869    0.042663
      6          6           0       -0.734040   -2.526646    1.087566
      7          1           0       -0.976896   -3.375380    3.041687
      8          1           0       -3.387309   -2.782982    3.182131
      9          1           0       -4.484766   -1.635526    1.270489
     10          1           0        0.319102   -2.771512    1.027632
     11         53           0       -0.146927   -1.323846   -1.641203
     12          6           0       -3.471522   -0.940318   -1.117086
     13          8           0       -2.899353   -1.075245   -2.227188
     14          8           0       -4.565373   -0.399915   -0.881134
     15          6           0        1.880108   -0.785708   -1.256052
     16          6           0        2.372705   -0.313602   -0.102118
     17          6           0        3.823237    0.065652   -0.124489
     18          6           0        4.254071    1.308597    0.352436
     19          6           0        4.773418   -0.812019   -0.654548
     20          6           0        5.593257    1.670879    0.279254
     21          1           0        3.532727    1.999969    0.775029
     22          6           0        6.115544   -0.451412   -0.722569
     23          1           0        4.454238   -1.786132   -1.008533
     24          6           0        6.530424    0.791980   -0.258361
     25          1           0        5.906377    2.643844    0.643060
     26          1           0        6.838447   -1.148398   -1.133284
     27          1           0        7.576784    1.073423   -0.308398
     28          6           0        0.023642    1.788827    0.145096
     29          6           0        0.150399    0.901473    1.211977
     30          6           0       -0.896668    0.776853    2.123773
     31          6           0       -2.053610    1.529638    1.965037
     32          6           0       -2.204071    2.407984    0.891908
     33          6           0       -1.146605    2.520053   -0.012974
     34          1           0        0.827615    1.895313   -0.574986
     35          1           0       -0.821877    0.075658    2.948182
     36          1           0       -2.862973    1.411496    2.679119
     37          1           0       -1.237637    3.192662   -0.860746
     38         16           0        1.622924   -0.051732    1.519652
     39          6           0       -3.457984    3.221262    0.717245
     40          1           0       -4.289484    2.792765    1.281313
     41          1           0       -3.308778    4.247185    1.070775
     42          1           0       -3.748695    3.276560   -0.334961
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390640   0.000000
     3  C    2.406707   1.389012   0.000000
     4  C    2.811804   2.429100   1.395613   0.000000
     5  C    2.396750   2.758678   2.380597   1.392975   0.000000
     6  C    1.390016   2.405891   2.775461   2.436927   1.389119
     7  H    1.084501   2.155054   3.393364   3.896234   3.379807
     8  H    2.150109   1.084681   2.147151   3.407037   3.843327
     9  H    3.394497   2.155230   1.084097   2.129119   3.357420
    10  H    2.148810   3.388978   3.858344   3.414756   2.153254
    11  I    4.361261   4.906723   4.399323   3.105675   2.149998
    12  C    4.342670   3.822821   2.532280   1.533429   2.574154
    13  O    5.003455   4.752814   3.591710   2.355970   2.849990
    14  O    5.029155   4.207656   2.821681   2.373203   3.636678
    15  C    5.252805   6.140157   5.967678   4.856165   3.661822
    16  C    5.159407   6.129621   6.160094   5.251838   4.053409
    17  C    6.483734   7.527086   7.634671   6.750947   5.542254
    18  C    7.320659   8.275220   8.370447   7.551573   6.464728
    19  C    7.168859   8.320671   8.487284   7.571944   6.270711
    20  C    8.610214   9.612854   9.748061   8.926877   7.812651
    21  H    7.120653   7.945104   7.989556   7.234176   6.285754
    22  C    8.481995   9.652847   9.850244   8.946459   7.655053
    23  H    6.828603   8.019156   8.198073   7.265220   5.917404
    24  C    9.133873  10.241506  10.423283   9.556369   8.339838
    25  H    9.334841  10.274110  10.396581   9.618249   8.580832
    26  H    9.118166  10.336660  10.564451   9.649355   8.321828
    27  H   10.180458  11.302502  11.503351  10.640911   9.422656
    28  C    5.305677   5.598208   5.161710   4.332650   3.913136
    29  C    4.217458   4.663108   4.540688   3.952982   3.367199
    30  C    3.683488   3.827081   3.785631   3.606935   3.397484
    31  C    4.437418   4.144243   3.758491   3.683843   3.962471
    32  C    5.484219   5.170666   4.481775   4.083631   4.437768
    33  C    5.835320   5.798667   5.119333   4.374495   4.392882
    34  H    5.975045   6.410730   5.976744   4.997813   4.399815
    35  H    3.093119   3.344701   3.690717   3.816863   3.537547
    36  H    4.518660   3.961041   3.649131   3.953979   4.464534
    37  H    6.797022   6.723877   5.916963   5.065443   5.141219
    38  S    4.233561   5.141632   5.385815   4.825183   3.797995
    39  C    6.574817   5.999482   5.136151   4.878017   5.541673
    40  H    6.389497   5.616642   4.760125   4.778729   5.637257
    41  H    7.433043   6.905577   6.139611   5.919416   6.496415
    42  H    7.029884   6.443784   5.406958   4.958458   5.680040
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144275   0.000000
     8  H    3.390095   2.486111   0.000000
     9  H    3.859469   4.297603   2.485044   0.000000
    10  H    1.082895   2.469956   4.287129   4.942327   0.000000
    11  I    3.039344   5.179489   5.991136   5.233731   3.071743
    12  C    3.856259   5.426608   4.678222   2.685236   4.724608
    13  O    4.216958   6.061972   5.693434   3.880875   4.881560
    14  O    4.803943   6.092543   4.855611   2.482481   5.755515
    15  C    3.918824   5.774031   7.171628   6.900523   3.405198
    16  C    3.995595   5.520673   7.075443   7.117334   3.396314
    17  C    5.381251   6.701243   8.428548   8.594352   4.653584
    18  C    6.334885   7.518958   9.118052   9.267036   5.708517
    19  C    6.025530   7.300622   9.230507   9.491992   5.148813
    20  C    7.635920   8.732850  10.436193  10.652765   6.936254
    21  H    6.228421   7.373522   8.749724   8.817171   5.758319
    22  C    7.382411   8.545287  10.535042  10.850852   6.484197
    23  H    5.644487   6.958966   8.946800   9.226181   4.713417
    24  C    8.099212   9.198753  11.089579  11.382644   7.275492
    25  H    8.427734   9.453249  11.057573  11.255333   7.790483
    26  H    8.010887   9.136160  11.218768  11.585791   7.057331
    27  H    9.164006  10.206878  12.135361  12.462434   8.321205
    28  C    4.481700   6.005027   6.462167   5.772213   4.654338
    29  C    3.542557   4.786450   5.474677   5.284367   3.681476
    30  C    3.466017   4.253239   4.471670   4.407052   3.907751
    31  C    4.354843   5.135922   4.675336   4.051071   5.000838
    32  C    5.152654   6.290851   5.795800   4.657774   5.762986
    33  C    5.181753   6.641979   6.584195   5.482648   5.588544
    34  H    4.975598   6.642047   7.332664   6.640331   4.960467
    35  H    3.200249   3.455783   3.848116   4.377163   3.618939
    36  H    4.751248   5.157802   4.256947   3.728108   5.509135
    37  H    6.063004   7.644354   7.528231   6.196564   6.446766
    38  S    3.444877   4.485788   5.943568   6.314615   3.056017
    39  C    6.371456   7.421221   6.490886   4.994872   7.090562
    40  H    6.401160   7.219292   5.959529   4.432608   7.229426
    41  H    7.246678   8.211314   7.340794   6.002426   7.900981
    42  H    6.692453   7.958199   7.015596   5.219948   7.415040
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387437   0.000000
    13  O    2.825072   1.256148   0.000000
    14  O    4.577556   1.242665   2.245785   0.000000
    15  C    2.132324   5.355666   4.885712   6.467891   0.000000
    16  C    3.120564   5.964723   5.735035   6.982209   1.340559
    17  C    4.471390   7.430392   7.135559   8.435522   2.404371
    18  C    5.502103   8.179358   7.969231   9.067707   3.550922
    19  C    5.044329   8.258901   7.836703   9.350625   2.955291
    20  C    6.753239   9.536159   9.270807  10.432279   4.709507
    21  H    5.515957   7.828467   7.735755   8.607064   3.823145
    22  C    6.389333   9.607628   9.160864  10.682218   4.281971
    23  H    4.667408   7.971503   7.487709   9.126402   2.772772
    24  C    7.139747  10.187109   9.812416  11.176992   5.010981
    25  H    7.589659  10.192611   9.980523  11.011139   5.619546
    26  H    7.006012  10.312081   9.799323  11.431137   4.973102
    27  H    8.196278  11.259404  10.864989  12.244620   6.066839
    28  C    3.592867   4.610586   4.730173   5.186790   3.469569
    29  C    3.630576   4.683485   5.003624   5.321017   3.453931
    30  C    4.376082   4.481262   5.135355   4.886066   4.644922
    31  C    4.978231   4.196503   5.007539   4.258265   5.586625
    32  C    4.957323   4.105315   4.727056   4.074767   5.611944
    33  C    4.292557   4.312594   4.571765   4.579070   4.651267
    34  H    3.528391   5.178538   5.044232   5.869081   2.959640
    35  H    4.845269   4.957744   5.694290   5.376206   5.071317
    36  H    5.790008   4.506942   5.500641   4.342209   6.542942
    37  H    4.711434   4.705048   4.779487   4.897025   5.069914
    38  S    3.839486   5.804770   5.961324   6.646805   2.882602
    39  C    6.097818   4.547933   5.238485   4.110237   6.960239
    40  H    6.530572   4.511905   5.404030   3.865941   7.570175
    41  H    6.956186   5.632354   6.274747   5.194663   7.593990
    42  H    5.986881   4.297744   4.820800   3.805488   7.002418
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499459   0.000000
    18  C    2.525408   1.399282   0.000000
    19  C    2.513368   1.397896   2.404319   0.000000
    20  C    3.802047   2.423372   1.389252   2.776491   0.000000
    21  H    2.732700   2.152931   1.084858   3.389732   2.144732
    22  C    3.796418   2.424815   2.778191   1.391390   2.404277
    23  H    2.706051   2.146811   3.386688   1.084471   3.860917
    24  C    4.305037   2.806125   2.412830   2.411814   1.392758
    25  H    4.667828   3.402305   2.144169   3.861395   1.084924
    26  H    4.658651   3.403391   3.863054   2.146318   3.390292
    27  H    5.389696   3.890828   3.395943   3.396111   2.153293
    28  C    3.162186   4.180781   4.262645   5.473957   5.572479
    29  C    2.853402   3.996809   4.212444   5.271838   5.575541
    30  C    4.102742   5.276173   5.472705   6.511026   6.805928
    31  C    5.221392   6.406771   6.514306   7.678144   7.831755
    32  C    5.416826   6.545840   6.573225   7.838705   7.856016
    33  C    4.519192   5.543992   5.546932   6.823562   6.799429
    34  H    2.736826   3.538978   3.597910   4.785953   4.846797
    35  H    4.434096   5.569425   5.832948   6.713789   7.128944
    36  H    6.174429   7.374071   7.488415   8.623910   8.794001
    37  H    5.089595   5.994390   5.931305   7.225841   7.090595
    38  S    1.805793   2.749247   3.183681   3.902665   4.502168
    39  C    6.867573   7.980136   7.954066   9.268504   9.193502
    40  H    7.479851   8.673504   8.721118   9.943753   9.996565
    41  H    7.379412   8.353414   8.145429   9.689902   9.301080
    42  H    7.100354   8.227295   8.269805   9.457539   9.498818
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863031   0.000000
    23  H    4.285422   2.150161   0.000000
    24  C    3.393128   1.390553   3.394108   0.000000
    25  H    2.462967   3.389587   4.945822   2.152067   0.000000
    26  H    4.947894   1.084926   2.471177   2.150683   4.290134
    27  H    4.287971   2.152180   4.291566   1.084704   2.482288
    28  C    3.571425   6.548495   5.808733   6.595051   5.965367
    29  C    3.582983   6.415273   5.538675   6.548176   6.040763
    30  C    4.789016   7.666904   6.709131   7.799775   7.208301
    31  C    5.731012   8.825127   7.885971   8.897937   8.145580
    32  C    5.752477   8.944198   8.095392   8.956896   8.117692
    33  C    4.773635   7.878575   7.134691   7.872943   7.084509
    34  H    3.025083   5.787149   5.185885   5.817184   5.276151
    35  H    5.233369   7.866386   6.852682   8.053034   7.561651
    36  H    6.699018   9.780372   8.795748   9.861465   9.086568
    37  H    5.182147   8.207779   7.563576   8.152847   7.321173
    38  S    2.900223   5.036957   4.173272   5.287413   5.136391
    39  C    7.096826  10.354421   9.521322  10.325769   9.382440
    40  H    7.878568  11.081734  10.132244  11.110542  10.216904
    41  H    7.207194  10.682263  10.049322  10.512609   9.363372
    42  H    7.475351  10.552309   9.662954  10.575410   9.725085
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482351   0.000000
    28  C    7.530147   7.600488   0.000000
    29  C    7.377818   7.582368   1.393448   0.000000
    30  C    8.610866   8.820590   2.405457   1.394006   0.000000
    31  C    9.789798   9.905611   2.773867   2.412332   1.389387
    32  C    9.925542   9.944190   2.429771   2.813458   2.426392
    33  C    8.858537   8.847459   1.388941   2.408843   2.768917
    34  H    6.760620   6.804253   1.084541   2.153968   3.392257
    35  H    8.765685   9.063021   3.392217   2.154460   1.084859
    36  H   10.733360  10.864073   3.859559   3.390139   2.139518
    37  H    9.172906   9.082416   2.138527   3.387089   3.854835
    38  S    5.953354   6.328996   2.799065   1.780897   2.720269
    39  C   11.337322  11.288546   3.808011   4.318172   3.809698
    40  H   12.049643  12.095108   4.571863   4.826422   4.035448
    41  H   11.701982  11.422362   4.243281   4.814523   4.355489
    42  H   11.502398  11.537807   4.083422   4.820476   4.519731
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394896   0.000000
    33  C    2.390838   1.396283   0.000000
    34  H    3.858354   3.406718   2.145624   0.000000
    35  H    2.144248   3.402714   3.853435   4.294727   0.000000
    36  H    1.085790   2.149712   3.379672   4.944059   2.454166
    37  H    3.378833   2.149770   1.086005   2.455613   4.939282
    38  S    4.026910   4.592402   4.078396   2.968335   2.834427
    39  C    2.528012   1.504735   2.523368   4.668443   4.671292
    40  H    2.657461   2.156071   3.409874   5.516880   4.710140
    41  H    3.124135   2.152913   2.971951   5.034836   5.206820
    42  H    3.348887   2.155342   2.728892   4.786237   5.439767
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283097   0.000000
    38  S    4.858876   4.937125   0.000000
    39  C    2.734638   2.724117   6.096883   0.000000
    40  H    2.428312   3.749947   6.565405   1.092325   0.000000
    41  H    3.290387   3.021989   6.557734   1.095338   1.766762
    42  H    3.653443   2.566886   6.585698   1.093026   1.771680
                   41         42
    41  H    0.000000
    42  H    1.764010   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.925474   -1.006995    3.064828
      2          6           0       -3.234879   -0.594615    2.842837
      3          6           0       -3.727914   -0.519112    1.546468
      4          6           0       -2.934845   -0.845407    0.445419
      5          6           0       -1.616227   -1.217055    0.697414
      6          6           0       -1.107036   -1.319869    1.985748
      7          1           0       -1.534834   -1.083794    4.073612
      8          1           0       -3.875105   -0.342218    3.681252
      9          1           0       -4.749988   -0.210064    1.359064
     10          1           0       -0.083169   -1.631040    2.151667
     11         53           0       -0.261492   -1.650461   -0.914834
     12          6           0       -3.550866   -0.842495   -0.958830
     13          8           0       -2.940303   -1.541379   -1.805400
     14          8           0       -4.593526   -0.185510   -1.118360
     15          6           0        1.788222   -1.126680   -0.648135
     16          6           0        2.267987   -0.182973    0.174265
     17          6           0        3.749215    0.040707    0.108643
     18          6           0        4.281542    1.326590   -0.036685
     19          6           0        4.629173   -1.044173    0.161766
     20          6           0        5.652979    1.517904   -0.148849
     21          1           0        3.615080    2.181885   -0.071571
     22          6           0        6.003096   -0.851978    0.055181
     23          1           0        4.229328   -2.043448    0.294628
     24          6           0        6.520264    0.429105   -0.102940
     25          1           0        6.046190    2.521391   -0.273184
     26          1           0        6.669925   -1.706432    0.103265
     27          1           0        7.591295    0.580677   -0.183578
     28          6           0        0.139339    1.919382   -0.849642
     29          6           0        0.119578    1.662785    0.519835
     30          6           0       -0.979528    2.069975    1.274430
     31          6           0       -2.042946    2.722220    0.662781
     32          6           0       -2.047346    2.969478   -0.710019
     33          6           0       -0.939558    2.554087   -1.451545
     34          1           0        0.985396    1.606323   -1.451649
     35          1           0       -1.019405    1.859730    2.337974
     36          1           0       -2.895258    3.022561    1.264693
     37          1           0       -0.917586    2.729098   -2.523131
     38         16           0        1.468235    0.888683    1.387871
     39          6           0       -3.200033    3.672844   -1.373959
     40          1           0       -4.098827    3.631353   -0.754587
     41          1           0       -2.963655    4.728057   -1.548357
     42          1           0       -3.429883    3.224180   -2.343793
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2627356           0.1131856           0.1011161
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.8879257913 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.8509071229 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.8454917533 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.19D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  9.03D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999996    0.002732   -0.000004   -0.000272 Ang=   0.31 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37786203.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.05D-14 for   3518.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.22D-15 for   3549   2042.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.05D-14 for   3518.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.13D-14 for   2858   2536.
 Error on total polarization charges =  0.06430
 SCF Done:  E(RwB97XD) =  -8316.25188705     A.U. after   13 cycles
            NFock= 13  Conv=0.71D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000012026    0.000005650    0.000012890
      2        6           0.000007481   -0.000005465    0.000000778
      3        6           0.000017095    0.000016213    0.000013228
      4        6           0.000001621   -0.000037538   -0.000014250
      5        6          -0.000014562   -0.000003779   -0.000025483
      6        6           0.000030072    0.000010283   -0.000053953
      7        1          -0.000001354    0.000001547    0.000005688
      8        1           0.000002298    0.000004283    0.000006218
      9        1           0.000007722    0.000012916   -0.000003938
     10        1          -0.000009532    0.000002186   -0.000004584
     11       53          -0.000029040   -0.000042608    0.000062776
     12        6          -0.000032620   -0.000012735    0.000017286
     13        8           0.000010418   -0.000010112    0.000011801
     14        8           0.000021916   -0.000035744   -0.000008660
     15        6          -0.000030238   -0.000007239   -0.000052448
     16        6           0.000035551    0.000027076    0.000045318
     17        6           0.000010283   -0.000021257   -0.000013970
     18        6          -0.000003579    0.000011190   -0.000001425
     19        6          -0.000002533   -0.000003124    0.000001972
     20        6          -0.000003049    0.000000266   -0.000001884
     21        1          -0.000004225   -0.000004929    0.000002624
     22        6           0.000004846   -0.000010823    0.000013164
     23        1          -0.000002957   -0.000003323   -0.000006343
     24        6          -0.000006051    0.000007904   -0.000006575
     25        1           0.000001553    0.000002711   -0.000001765
     26        1          -0.000000222   -0.000000624   -0.000001526
     27        1           0.000000530   -0.000000162   -0.000002425
     28        6           0.000004745    0.000063013    0.000041236
     29        6           0.000006743   -0.000022157   -0.000020254
     30        6           0.000024825   -0.000004304    0.000007664
     31        6          -0.000012178    0.000066891   -0.000021082
     32        6          -0.000061634   -0.000001760    0.000028750
     33        6           0.000014943    0.000008577   -0.000012049
     34        1           0.000009165    0.000015280    0.000012709
     35        1           0.000010522    0.000022812    0.000007025
     36        1          -0.000002803   -0.000000179   -0.000013978
     37        1          -0.000002069   -0.000005778   -0.000007932
     38       16          -0.000016677   -0.000012421    0.000011174
     39        6           0.000010351   -0.000054974   -0.000001797
     40        1           0.000005360   -0.000004603    0.000005098
     41        1           0.000020023   -0.000001658   -0.000013785
     42        1          -0.000010713    0.000028496   -0.000017290
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000066891 RMS     0.000020342

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000335692 RMS     0.000054138
 Search for a local minimum.
 Step number  83 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70   71
                                                     72   73   74   75   76
                                                     77   78   79   80   81
                                                     82   83
 DE= -6.69D-06 DEPred=-3.73D-06 R= 1.79D+00
 TightC=F SS=  1.41D+00  RLast= 1.89D-02 DXNew= 2.3784D-01 5.6801D-02
 Trust test= 1.79D+00 RLast= 1.89D-02 DXMaxT set to 1.41D-01
 ITU=  1  1  1 -1  1 -1  1 -1 -1  1  1 -1 -1  0  0  0 -1 -1 -1  1
 ITU= -1 -1  1  1 -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1
 ITU=  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1
 ITU=  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1
 ITU=  0  1  0
     Eigenvalues ---    0.00012   0.00354   0.00510   0.00732   0.01113
     Eigenvalues ---    0.01420   0.01611   0.01620   0.01704   0.01759
     Eigenvalues ---    0.01783   0.01834   0.01848   0.02023   0.02068
     Eigenvalues ---    0.02157   0.02196   0.02247   0.02384   0.02421
     Eigenvalues ---    0.02439   0.02469   0.02546   0.02611   0.02695
     Eigenvalues ---    0.02766   0.02818   0.02876   0.02896   0.02910
     Eigenvalues ---    0.02981   0.03058   0.03609   0.04795   0.05559
     Eigenvalues ---    0.05757   0.06898   0.10434   0.10550   0.10708
     Eigenvalues ---    0.10790   0.11154   0.11245   0.11404   0.11599
     Eigenvalues ---    0.11773   0.11855   0.12143   0.12222   0.12235
     Eigenvalues ---    0.12314   0.12466   0.12553   0.12682   0.13487
     Eigenvalues ---    0.13988   0.15623   0.16748   0.17009   0.18429
     Eigenvalues ---    0.18632   0.18799   0.18878   0.19119   0.19358
     Eigenvalues ---    0.19408   0.19498   0.19545   0.19952   0.20635
     Eigenvalues ---    0.20793   0.21562   0.23750   0.24128   0.25756
     Eigenvalues ---    0.26921   0.28248   0.29055   0.30711   0.31919
     Eigenvalues ---    0.32641   0.33331   0.33819   0.34257   0.34769
     Eigenvalues ---    0.35751   0.36038   0.36069   0.36106   0.36134
     Eigenvalues ---    0.36193   0.36252   0.36271   0.36317   0.36448
     Eigenvalues ---    0.36525   0.36571   0.37092   0.39427   0.40291
     Eigenvalues ---    0.41807   0.42327   0.42475   0.42661   0.43193
     Eigenvalues ---    0.45642   0.47481   0.47784   0.47823   0.47850
     Eigenvalues ---    0.48041   0.49598   0.51438   0.51773   0.52381
     Eigenvalues ---    0.55186   0.59322   0.75396   0.82480   2.55661
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    83   82   81   80   79   78   77   76   75   74
 RFO step:  Lambda=-2.94549035D-06.
 DidBck=T Rises=F RFO-DIIS coefs:    0.79577   -0.06944   -0.01356    0.45401    0.01772
                  RFO-DIIS coefs:   -0.08997   -0.18826    0.04574   -0.20383    0.25181
 Iteration  1 RMS(Cart)=  0.02005677 RMS(Int)=  0.00006298
 Iteration  2 RMS(Cart)=  0.00014661 RMS(Int)=  0.00000055
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000055
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62793  -0.00001  -0.00003  -0.00001  -0.00003   2.62789
    R2        2.62675   0.00001   0.00010   0.00002   0.00012   2.62687
    R3        2.04941  -0.00000  -0.00001  -0.00000  -0.00001   2.04940
    R4        2.62485  -0.00000   0.00004   0.00002   0.00005   2.62491
    R5        2.04975   0.00000   0.00000   0.00000   0.00000   2.04975
    R6        2.63733  -0.00002  -0.00009  -0.00006  -0.00015   2.63718
    R7        2.04865  -0.00000  -0.00001  -0.00000  -0.00001   2.04863
    R8        2.63234  -0.00003  -0.00015  -0.00001  -0.00017   2.63217
    R9        2.89776  -0.00003  -0.00014  -0.00003  -0.00017   2.89759
   R10        2.62505  -0.00004  -0.00011  -0.00001  -0.00011   2.62494
   R11        4.06291  -0.00007  -0.00052  -0.00042  -0.00094   4.06197
   R12        2.04637  -0.00001  -0.00002  -0.00003  -0.00005   2.04632
   R13        4.02951   0.00004   0.00160  -0.00005   0.00155   4.03106
   R14        2.37378  -0.00000   0.00008   0.00002   0.00010   2.37387
   R15        2.34830  -0.00004  -0.00014  -0.00002  -0.00016   2.34814
   R16        2.53329   0.00012   0.00029   0.00006   0.00034   2.53363
   R17        2.83357  -0.00001  -0.00007  -0.00001  -0.00007   2.83349
   R18        3.41245   0.00005   0.00022   0.00016   0.00038   3.41283
   R19        2.64426  -0.00000   0.00000   0.00002   0.00002   2.64428
   R20        2.64164  -0.00000  -0.00002   0.00001  -0.00001   2.64163
   R21        2.62531  -0.00000  -0.00002   0.00001  -0.00002   2.62529
   R22        2.05009   0.00000  -0.00001  -0.00000  -0.00001   2.05007
   R23        2.62935  -0.00000   0.00001   0.00001   0.00001   2.62936
   R24        2.04935   0.00001  -0.00000   0.00001   0.00000   2.04936
   R25        2.63193   0.00000   0.00001   0.00001   0.00002   2.63195
   R26        2.05021   0.00000  -0.00000   0.00000   0.00000   2.05021
   R27        2.62776   0.00001  -0.00001  -0.00000  -0.00002   2.62775
   R28        2.05021   0.00000  -0.00000   0.00001   0.00000   2.05021
   R29        2.04979   0.00000  -0.00000   0.00000   0.00000   2.04979
   R30        2.63324   0.00002   0.00040   0.00003   0.00042   2.63366
   R31        2.62472   0.00000  -0.00051   0.00002  -0.00049   2.62423
   R32        2.04949  -0.00000   0.00005   0.00001   0.00007   2.04955
   R33        2.63429  -0.00000  -0.00045   0.00002  -0.00043   2.63386
   R34        3.36541   0.00003   0.00023   0.00002   0.00025   3.36566
   R35        2.62556   0.00005   0.00044   0.00003   0.00047   2.62603
   R36        2.05009  -0.00001   0.00002   0.00001   0.00002   2.05011
   R37        2.63597  -0.00003  -0.00036  -0.00008  -0.00044   2.63553
   R38        2.05184  -0.00001  -0.00005   0.00001  -0.00004   2.05181
   R39        2.63859   0.00001   0.00053   0.00001   0.00054   2.63913
   R40        2.84354  -0.00004  -0.00012  -0.00007  -0.00019   2.84335
   R41        2.05225   0.00000   0.00002   0.00001   0.00002   2.05228
   R42        2.06420   0.00000  -0.00011   0.00004  -0.00008   2.06412
   R43        2.06989  -0.00000  -0.00007  -0.00004  -0.00011   2.06978
   R44        2.06552   0.00002   0.00017   0.00005   0.00022   2.06574
    A1        2.09119  -0.00001   0.00005   0.00000   0.00005   2.09125
    A2        2.10441   0.00000   0.00000  -0.00003  -0.00002   2.10439
    A3        2.08757   0.00001  -0.00005   0.00002  -0.00003   2.08755
    A4        2.09361  -0.00001   0.00004   0.00003   0.00007   2.09368
    A5        2.09599   0.00000  -0.00002  -0.00001  -0.00003   2.09596
    A6        2.09353   0.00000  -0.00002  -0.00002  -0.00003   2.09349
    A7        2.11987   0.00000  -0.00006  -0.00003  -0.00009   2.11978
    A8        2.10770   0.00001   0.00011   0.00005   0.00017   2.10787
    A9        2.05558  -0.00001  -0.00005  -0.00002  -0.00007   2.05551
   A10        2.04607  -0.00000  -0.00005  -0.00000  -0.00006   2.04601
   A11        2.08719   0.00000   0.00032   0.00012   0.00044   2.08762
   A12        2.14892   0.00000  -0.00018  -0.00011  -0.00029   2.14863
   A13        2.13473   0.00002   0.00027   0.00006   0.00033   2.13506
   A14        2.11134   0.00008  -0.00005   0.00001  -0.00004   2.11130
   A15        2.03710  -0.00009  -0.00023  -0.00007  -0.00029   2.03681
   A16        2.08002  -0.00000  -0.00024  -0.00007  -0.00031   2.07971
   A17        2.09721   0.00001  -0.00014   0.00009  -0.00005   2.09716
   A18        2.10592  -0.00001   0.00038  -0.00002   0.00036   2.10628
   A19        2.05149   0.00003  -0.00361   0.00004  -0.00357   2.04792
   A20        2.00517  -0.00002   0.00008  -0.00016  -0.00008   2.00510
   A21        2.04388   0.00001   0.00000   0.00023   0.00023   2.04412
   A22        2.23376   0.00001  -0.00007  -0.00007  -0.00014   2.23363
   A23        2.20641   0.00034  -0.00265  -0.00025  -0.00290   2.20351
   A24        2.01717  -0.00010  -0.00018   0.00024   0.00006   2.01723
   A25        2.30711   0.00019   0.00031  -0.00015   0.00016   2.30728
   A26        1.95884  -0.00008  -0.00013  -0.00009  -0.00022   1.95863
   A27        2.11465  -0.00001  -0.00004   0.00011   0.00008   2.11472
   A28        2.09948  -0.00001   0.00000  -0.00006  -0.00006   2.09942
   A29        2.06878   0.00001   0.00003  -0.00004  -0.00001   2.06877
   A30        2.10655  -0.00001  -0.00000   0.00002   0.00001   2.10656
   A31        2.08763  -0.00000  -0.00006   0.00001  -0.00004   2.08759
   A32        2.08896   0.00001   0.00006  -0.00003   0.00003   2.08899
   A33        2.10769  -0.00001  -0.00002   0.00003   0.00001   2.10771
   A34        2.08022   0.00000   0.00005  -0.00002   0.00003   2.08025
   A35        2.09525   0.00000  -0.00003  -0.00001  -0.00004   2.09521
   A36        2.09949  -0.00000  -0.00003   0.00001  -0.00002   2.09947
   A37        2.08795   0.00000   0.00002  -0.00000   0.00002   2.08797
   A38        2.09574  -0.00000   0.00001  -0.00001   0.00000   2.09574
   A39        2.09811  -0.00000  -0.00001  -0.00000  -0.00001   2.09810
   A40        2.08832   0.00000   0.00000  -0.00000   0.00000   2.08832
   A41        2.09673   0.00000   0.00001   0.00001   0.00001   2.09674
   A42        2.08560   0.00001   0.00003  -0.00001   0.00002   2.08562
   A43        2.09806  -0.00000  -0.00001   0.00001   0.00000   2.09806
   A44        2.09950  -0.00000  -0.00003   0.00000  -0.00002   2.09948
   A45        2.09328   0.00002   0.00002   0.00005   0.00007   2.09335
   A46        2.09837  -0.00001  -0.00021  -0.00007  -0.00028   2.09809
   A47        2.09131  -0.00001   0.00019   0.00001   0.00019   2.09151
   A48        2.08219  -0.00003   0.00009  -0.00007   0.00002   2.08221
   A49        2.15117  -0.00002  -0.00119   0.00007  -0.00112   2.15005
   A50        2.04903   0.00004   0.00104   0.00000   0.00105   2.05007
   A51        2.09705  -0.00000  -0.00004   0.00000  -0.00003   2.09701
   A52        2.09792  -0.00000  -0.00015   0.00015   0.00000   2.09792
   A53        2.08797   0.00000   0.00018  -0.00015   0.00003   2.08800
   A54        2.11634   0.00002  -0.00007   0.00004  -0.00003   2.11631
   A55        2.07901  -0.00000   0.00002   0.00004   0.00006   2.07906
   A56        2.08756  -0.00001   0.00005  -0.00009  -0.00003   2.08752
   A57        2.05717  -0.00001   0.00010  -0.00001   0.00009   2.05726
   A58        2.11708   0.00000   0.00071  -0.00017   0.00055   2.11763
   A59        2.10889   0.00001  -0.00080   0.00017  -0.00063   2.10826
   A60        2.12009  -0.00000  -0.00010  -0.00003  -0.00013   2.11996
   A61        2.07776  -0.00000   0.00017  -0.00001   0.00016   2.07792
   A62        2.08533   0.00000  -0.00007   0.00004  -0.00003   2.08530
   A63        1.83980   0.00010  -0.00102   0.00021  -0.00081   1.83899
   A64        1.94161  -0.00001   0.00006   0.00002   0.00008   1.94169
   A65        1.93398  -0.00004   0.00016  -0.00025  -0.00009   1.93388
   A66        1.93984   0.00004  -0.00031   0.00020  -0.00011   1.93973
   A67        1.88015   0.00002   0.00068   0.00008   0.00076   1.88091
   A68        1.89072   0.00000  -0.00022   0.00006  -0.00016   1.89056
   A69        1.87502  -0.00001  -0.00036  -0.00011  -0.00047   1.87455
    D1        0.01966   0.00001   0.00000   0.00010   0.00010   0.01976
    D2       -3.13358   0.00000   0.00021   0.00004   0.00025  -3.13333
    D3       -3.12557   0.00001  -0.00017   0.00014  -0.00003  -3.12560
    D4        0.00438   0.00000   0.00004   0.00007   0.00011   0.00449
    D5       -0.00247   0.00000  -0.00020   0.00013  -0.00007  -0.00254
    D6        3.12978  -0.00000  -0.00015   0.00039   0.00024   3.13002
    D7       -3.14046   0.00000  -0.00003   0.00010   0.00006  -3.14040
    D8       -0.00821  -0.00000   0.00002   0.00035   0.00038  -0.00784
    D9       -0.00378  -0.00000   0.00013  -0.00010   0.00002  -0.00375
   D10        3.12946  -0.00001   0.00036  -0.00001   0.00036   3.12982
   D11       -3.13374   0.00000  -0.00009  -0.00004  -0.00012  -3.13386
   D12       -0.00050  -0.00000   0.00015   0.00006   0.00021  -0.00029
   D13       -0.02837  -0.00001  -0.00004  -0.00013  -0.00017  -0.02855
   D14        3.06652  -0.00002   0.00207  -0.00020   0.00187   3.06839
   D15        3.12134  -0.00001  -0.00027  -0.00022  -0.00050   3.12084
   D16       -0.06696  -0.00002   0.00184  -0.00029   0.00155  -0.06541
   D17        0.04642   0.00003  -0.00016   0.00038   0.00022   0.04664
   D18       -3.08873   0.00001   0.00052  -0.00023   0.00029  -3.08844
   D19       -3.04667   0.00004  -0.00237   0.00044  -0.00193  -3.04860
   D20        0.10136   0.00002  -0.00169  -0.00017  -0.00185   0.09951
   D21       -2.75353   0.00000  -0.00460   0.00018  -0.00443  -2.75796
   D22        0.36139  -0.00002  -0.00384   0.00011  -0.00373   0.35767
   D23        0.33847  -0.00001  -0.00235   0.00011  -0.00224   0.33622
   D24       -2.82979  -0.00003  -0.00159   0.00005  -0.00155  -2.83134
   D25       -0.03164  -0.00002   0.00029  -0.00038  -0.00010  -0.03174
   D26        3.11934  -0.00001   0.00023  -0.00064  -0.00041   3.11893
   D27        3.10377  -0.00001  -0.00037   0.00020  -0.00016   3.10361
   D28       -0.02843  -0.00000  -0.00042  -0.00006  -0.00047  -0.02891
   D29        2.54537   0.00010   0.00736   0.00048   0.00784   2.55321
   D30       -0.59013   0.00008   0.00800  -0.00010   0.00790  -0.58222
   D31       -0.42192  -0.00020  -0.01196  -0.00007  -0.01203  -0.43395
   D32       -3.07932  -0.00030  -0.00074  -0.00020  -0.00094  -3.08026
   D33        0.07479  -0.00026  -0.00153  -0.00011  -0.00164   0.07315
   D34        2.26863   0.00002  -0.00121   0.00052  -0.00069   2.26793
   D35       -0.84752   0.00002  -0.00097   0.00007  -0.00090  -0.84843
   D36       -0.88298  -0.00000  -0.00058   0.00045  -0.00013  -0.88312
   D37        2.28405  -0.00001  -0.00034  -0.00000  -0.00035   2.28371
   D38       -0.90265  -0.00028   0.00265  -0.00031   0.00234  -0.90031
   D39        2.25114  -0.00025   0.00189  -0.00023   0.00166   2.25280
   D40       -3.09745  -0.00000   0.00035  -0.00054  -0.00019  -3.09765
   D41        0.03389   0.00000   0.00021  -0.00049  -0.00028   0.03361
   D42        0.01913   0.00000   0.00012  -0.00010   0.00002   0.01915
   D43       -3.13271   0.00001  -0.00003  -0.00004  -0.00007  -3.13278
   D44        3.10251   0.00001  -0.00024   0.00057   0.00034   3.10285
   D45       -0.04647   0.00001  -0.00025   0.00041   0.00016  -0.04631
   D46       -0.01430   0.00000  -0.00000   0.00013   0.00013  -0.01417
   D47        3.11990   0.00000  -0.00002  -0.00003  -0.00005   3.11986
   D48       -0.01257   0.00000  -0.00013  -0.00001  -0.00015  -0.01272
   D49        3.12844   0.00000  -0.00017   0.00007  -0.00010   3.12833
   D50        3.13929  -0.00000   0.00001  -0.00007  -0.00006   3.13922
   D51       -0.00289  -0.00000  -0.00003   0.00001  -0.00002  -0.00291
   D52        0.00286  -0.00000  -0.00009  -0.00005  -0.00014   0.00272
   D53        3.13677   0.00000  -0.00003  -0.00015  -0.00018   3.13659
   D54       -3.13127  -0.00000  -0.00008   0.00011   0.00004  -3.13124
   D55        0.00264  -0.00000  -0.00002   0.00001  -0.00001   0.00263
   D56        0.00077  -0.00000   0.00004   0.00010   0.00014   0.00091
   D57       -3.13400   0.00000   0.00003   0.00011   0.00014  -3.13386
   D58       -3.14024  -0.00000   0.00008   0.00001   0.00009  -3.14014
   D59        0.00818  -0.00000   0.00006   0.00003   0.00009   0.00827
   D60        0.00405   0.00000   0.00007  -0.00007   0.00000   0.00406
   D61        3.13881   0.00000   0.00009  -0.00008   0.00001   3.13882
   D62       -3.12982  -0.00000   0.00001   0.00003   0.00005  -3.12977
   D63        0.00494  -0.00000   0.00003   0.00002   0.00005   0.00499
   D64       -0.01925  -0.00003  -0.00077  -0.00025  -0.00102  -0.02026
   D65       -3.11669   0.00002   0.00063  -0.00030   0.00032  -3.11636
   D66       -3.13809  -0.00003  -0.00044   0.00007  -0.00037  -3.13845
   D67        0.04766   0.00002   0.00095   0.00002   0.00097   0.04863
   D68        0.02076   0.00001   0.00002   0.00006   0.00008   0.02084
   D69       -3.12041   0.00001   0.00015   0.00010   0.00026  -3.12015
   D70        3.13970   0.00002  -0.00031  -0.00026  -0.00057   3.13912
   D71       -0.00147   0.00001  -0.00018  -0.00022  -0.00040  -0.00187
   D72        0.00211   0.00003   0.00086   0.00009   0.00095   0.00306
   D73        3.11969   0.00003   0.00059   0.00014   0.00073   3.12042
   D74        3.10212  -0.00002  -0.00051   0.00014  -0.00037   3.10175
   D75       -0.06349  -0.00002  -0.00078   0.00019  -0.00059  -0.06407
   D76       -0.51092  -0.00008  -0.01382   0.00013  -0.01369  -0.52460
   D77        2.67405  -0.00003  -0.01243   0.00008  -0.01235   2.66170
   D78        0.01419  -0.00001  -0.00022   0.00028   0.00005   0.01424
   D79        3.13027  -0.00001  -0.00036  -0.00002  -0.00038   3.12989
   D80       -3.10353  -0.00001   0.00005   0.00022   0.00027  -3.10326
   D81        0.01255  -0.00001  -0.00008  -0.00008  -0.00016   0.01239
   D82       -0.01283  -0.00001  -0.00051  -0.00046  -0.00097  -0.01380
   D83        3.13899   0.00000  -0.00128  -0.00055  -0.00183   3.13716
   D84       -3.12879  -0.00001  -0.00037  -0.00016  -0.00053  -3.12933
   D85        0.02303   0.00000  -0.00114  -0.00026  -0.00140   0.02163
   D86       -0.00466   0.00001   0.00061   0.00029   0.00090  -0.00376
   D87        3.13651   0.00001   0.00048   0.00025   0.00073   3.13723
   D88        3.12675  -0.00000   0.00138   0.00038   0.00177   3.12852
   D89       -0.01526   0.00000   0.00125   0.00034   0.00159  -0.01367
   D90       -0.34135   0.00000   0.02950   0.00016   0.02966  -0.31169
   D91        1.74981  -0.00001   0.03050   0.00010   0.03060   1.78041
   D92       -2.44984  -0.00002   0.02995  -0.00007   0.02988  -2.41996
   D93        2.81078   0.00002   0.02870   0.00006   0.02876   2.83954
   D94       -1.38125   0.00001   0.02971   0.00000   0.02971  -1.35154
   D95        0.70229  -0.00001   0.02915  -0.00017   0.02899   0.73127
         Item               Value     Threshold  Converged?
 Maximum Force            0.000336     0.000450     YES
 RMS     Force            0.000054     0.000300     YES
 Maximum Displacement     0.065969     0.001800     NO 
 RMS     Displacement     0.020040     0.001200     NO 
 Predicted change in Energy=-5.049630D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.444554   -2.879636    2.216415
      2          6           0       -2.794350   -2.556394    2.302411
      3          6           0       -3.421560   -1.909975    1.244969
      4          6           0       -2.725444   -1.567195    0.085037
      5          6           0       -1.366184   -1.868747    0.044929
      6          6           0       -0.721767   -2.533090    1.080719
      7          1           0       -0.948442   -3.397470    3.029960
      8          1           0       -3.360693   -2.817892    3.189775
      9          1           0       -4.475676   -1.661517    1.293518
     10          1           0        0.332078   -2.772573    1.012453
     11         53           0       -0.157910   -1.307034   -1.641756
     12          6           0       -3.479758   -0.941865   -1.094411
     13          8           0       -2.911623   -1.061534   -2.208386
     14          8           0       -4.575646   -0.410447   -0.848164
     15          6           0        1.872545   -0.776858   -1.259035
     16          6           0        2.365361   -0.308503   -0.103456
     17          6           0        3.817266    0.065461   -0.123106
     18          6           0        4.251980    1.306292    0.355831
     19          6           0        4.765049   -0.815265   -0.652381
     20          6           0        5.592642    1.663583    0.285349
     21          1           0        3.532486    1.999964    0.777789
     22          6           0        6.108679   -0.459744   -0.717551
     23          1           0        4.442842   -1.787832   -1.007879
     24          6           0        6.527435    0.781599   -0.251371
     25          1           0        5.908801    2.635026    0.650595
     26          1           0        6.829676   -1.159121   -1.127551
     27          1           0        7.574959    1.059068   -0.299193
     28          6           0        0.028729    1.810199    0.148972
     29          6           0        0.144395    0.911001    1.207454
     30          6           0       -0.910946    0.778254    2.108151
     31          6           0       -2.065869    1.533942    1.946370
     32          6           0       -2.205569    2.423032    0.880966
     33          6           0       -1.139097    2.544046   -0.012563
     34          1           0        0.839721    1.923184   -0.562247
     35          1           0       -0.844463    0.068527    2.925960
     36          1           0       -2.882045    1.409219    2.651492
     37          1           0       -1.221508    3.225799   -0.853905
     38         16           0        1.614265   -0.045687    1.517775
     39          6           0       -3.457559    3.237926    0.700991
     40          1           0       -4.287517    2.820699    1.275603
     41          1           0       -3.302642    4.268572    1.037749
     42          1           0       -3.753729    3.278544   -0.350483
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390622   0.000000
     3  C    2.406762   1.389041   0.000000
     4  C    2.811752   2.428993   1.395534   0.000000
     5  C    2.396536   2.758395   2.380413   1.392886   0.000000
     6  C    1.390079   2.405967   2.775632   2.437018   1.389059
     7  H    1.084497   2.155020   3.393397   3.896178   3.379631
     8  H    2.150076   1.084684   2.147158   3.406930   3.843045
     9  H    3.394592   2.155349   1.084089   2.128999   3.357210
    10  H    2.148816   3.388994   3.858489   3.414891   2.153392
    11  I    4.360506   4.905933   4.398651   3.105114   2.149501
    12  C    4.342647   3.822943   2.532454   1.533339   2.573792
    13  O    5.003663   4.753488   3.592429   2.355875   2.849105
    14  O    5.029142   4.207639   2.821648   2.373221   3.636605
    15  C    5.244385   6.134375   5.965027   4.855170   3.658130
    16  C    5.148590   6.120770   6.153976   5.247488   4.047321
    17  C    6.467898   7.514700   7.627226   6.746551   5.535120
    18  C    7.309875   8.268028   8.367686   7.550809   6.460751
    19  C    7.144984   8.301015   8.474603   7.564171   6.260039
    20  C    8.596045   9.603040   9.744077   8.925728   7.807715
    21  H    7.116957   7.944415   7.991536   7.236451   6.284980
    22  C    8.456676   9.632239   9.837688   8.939369   7.644622
    23  H    6.800702   7.995352   8.181630   7.254480   5.904214
    24  C    9.113025  10.225442  10.414706   9.552266   8.331947
    25  H    9.323900  10.267627  10.395477   9.619184   8.577657
    26  H    9.088738  10.312075  10.548956   9.640395   8.309657
    27  H   10.158410  11.285499  11.494481  10.636879   9.414593
    28  C    5.332864   5.627985   5.190896   4.358481   3.935893
    29  C    4.232221   4.675252   4.547016   3.954397   3.370506
    30  C    3.698191   3.834687   3.778207   3.589781   3.386848
    31  C    4.465269   4.169928   3.767018   3.676500   3.960218
    32  C    5.520947   5.211703   4.515095   4.101913   4.452291
    33  C    5.871794   5.840672   5.160361   4.407758   4.419006
    34  H    6.000497   6.440447   6.009797   5.031116   4.428705
    35  H    3.091153   3.328826   3.658091   3.779487   3.510778
    36  H    4.544221   3.981913   3.645056   3.933225   4.453882
    37  H    6.837613   6.772733   5.968390   5.110404   5.175252
    38  S    4.227971   5.133730   5.376758   4.816721   3.791556
    39  C    6.616137   6.048019   5.176687   4.899447   5.557192
    40  H    6.439051   5.674241   4.809376   4.807404   5.660358
    41  H    7.479213   6.959733   6.183164   5.941127   6.511701
    42  H    7.060059   6.481107   5.438431   4.972749   5.687823
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144312   0.000000
     8  H    3.390156   2.486041   0.000000
     9  H    3.859632   4.297690   2.485192   0.000000
    10  H    1.082867   2.469931   4.287113   4.942464   0.000000
    11  I    3.038588   5.178783   5.990342   5.233030   3.071273
    12  C    3.856126   5.426600   4.678451   2.685509   4.724454
    13  O    4.216533   6.062255   5.694435   3.881955   4.880886
    14  O    4.804017   6.092516   4.855599   2.482332   5.755631
    15  C    3.910148   5.763771   7.165508   6.899135   3.393461
    16  C    3.985150   5.508294   7.066123   7.112101   3.383952
    17  C    5.366980   6.681742   8.414986   8.588491   4.635780
    18  C    6.324909   7.504714   9.110045   9.266021   5.695079
    19  C    6.004974   7.271272   9.208711   9.481227   5.123862
    20  C    7.623414   8.713950  10.425042  10.650997   6.919659
    21  H    6.224067   7.367719   8.749018   8.820606   5.751068
    22  C    7.361218   8.513344  10.511757  10.840537   6.458421
    23  H    5.620573   6.925390   8.920565   9.211534   4.685065
    24  C    8.081618   9.171722  11.071264  11.376465   7.253401
    25  H    8.417770   9.437911  11.050124  11.256598   7.776432
    26  H    7.986773   9.099133  11.190819  11.572596   7.028629
    27  H    9.145678  10.178033  12.115783  12.456168   8.298265
    28  C    4.505059   6.031150   6.492602   5.801075   4.673266
    29  C    3.553598   4.804034   5.488158   5.288697   3.693503
    30  C    3.472233   4.276424   4.483685   4.395841   3.918422
    31  C    4.369978   5.171231   4.707555   4.055163   5.016814
    32  C    5.177327   6.330622   5.842276   4.691176   5.783705
    33  C    5.210253   6.677941   6.628788   5.524977   5.610833
    34  H    4.999596   6.664145   7.361993   6.674384   4.978706
    35  H    3.191924   3.469115   3.838283   4.340925   3.621823
    36  H    4.761925   5.194835   4.288043   3.716608   5.523080
    37  H    6.095680   7.682881   7.579819   6.251952   6.471274
    38  S    3.440237   4.482033   5.935562   6.304648   3.055365
    39  C    6.397920   7.466474   6.548004   5.039067   7.112275
    40  H    6.435496   7.272744   6.026339   4.486200   7.259104
    41  H    7.274982   8.263132   7.406251   6.050404   7.923985
    42  H    6.709413   7.991632   7.060767   5.256249   7.427478
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.386386   0.000000
    13  O    2.822104   1.256200   0.000000
    14  O    4.577122   1.242583   2.245683   0.000000
    15  C    2.133145   5.357376   4.885752   6.471649   0.000000
    16  C    3.119347   5.962261   5.730998   6.981587   1.340741
    17  C    4.471248   7.429987   7.134175   8.437604   2.404532
    18  C    5.501541   8.181515   7.968627   9.073245   3.550918
    19  C    5.045416   8.257619   7.836650   9.351513   2.955686
    20  C    6.753306   9.539420   9.271866  10.439374   4.709564
    21  H    5.514477   7.831415   7.734116   8.613687   3.822930
    22  C    6.390789   9.607944   9.162455  10.685237   4.282358
    23  H    4.669035   7.968108   7.487114   9.124463   2.773369
    24  C    7.140685  10.189453   9.814420  11.182823   5.011205
    25  H    7.589445  10.197266   9.981893  11.020200   5.619519
    26  H    7.008041  10.311776   9.801562  11.433282   4.973586
    27  H    8.197449  11.262454  10.867859  12.251451   6.067079
    28  C    3.599816   4.629184   4.738107   5.208245   3.474910
    29  C    3.623405   4.676129   4.989800   5.315127   3.452382
    30  C    4.356293   4.451294   5.100982   4.856216   4.637256
    31  C    4.958437   4.168339   4.971296   4.229544   5.579026
    32  C    4.946759   4.104657   4.710075   4.078696   5.608022
    33  C    4.295091   4.335973   4.578613   4.608376   4.653180
    34  H    3.548931   5.210528   5.068619   5.903709   2.973629
    35  H    4.819497   4.912134   5.649043   5.328710   5.060731
    36  H    5.764626   4.462807   5.451964   4.292675   6.532785
    37  H    4.722131   4.746258   4.803367   4.946975   5.075289
    38  S    3.835913   5.794456   5.949779   6.636694   2.883053
    39  C    6.085459   4.549134   5.219950   4.118328   6.954869
    40  H    6.527083   4.519550   5.394719   3.877333   7.570546
    41  H    6.939486   5.632595   6.253025   5.202924   7.583808
    42  H    5.968653   4.294222   4.795542   3.812071   6.994763
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499421   0.000000
    18  C    2.525438   1.399292   0.000000
    19  C    2.513291   1.397892   2.404316   0.000000
    20  C    3.802057   2.423384   1.389244   2.776497   0.000000
    21  H    2.732726   2.152908   1.084851   3.389707   2.144736
    22  C    3.796369   2.424825   2.778194   1.391396   2.404292
    23  H    2.705979   2.146827   3.386700   1.084474   3.860926
    24  C    4.305004   2.806122   2.412818   2.411802   1.392768
    25  H    4.667860   3.402322   2.144172   3.861402   1.084925
    26  H    4.658587   3.403399   3.863056   2.146324   3.390310
    27  H    5.389664   3.890825   3.395934   3.396095   2.153302
    28  C    3.164248   4.179850   4.258234   5.474299   5.567514
    29  C    2.852782   3.996912   4.213522   5.271567   5.576742
    30  C    4.099565   5.276606   5.477705   6.509743   6.811980
    31  C    5.218447   6.407063   6.518962   7.676831   7.837639
    32  C    5.415143   6.545292   6.574406   7.837553   7.857710
    33  C    4.519570   5.542665   5.543596   6.822996   6.795606
    34  H    2.741987   3.536913   3.587051   4.787006   4.834880
    35  H    4.429728   5.570326   5.840493   6.712097   7.138162
    36  H    6.170541   7.374608   7.494996   8.622178   8.802479
    37  H    5.091178   5.992583   5.925120   7.225627   7.083153
    38  S    1.805992   2.749192   3.183631   3.902470   4.501995
    39  C    6.865180   7.979145   7.955334   9.266675   9.195512
    40  H    7.480273   8.673824   8.721377   9.944159   9.996852
    41  H    7.374159   8.349061   8.143244   9.684502   9.299362
    42  H    7.097266   8.227732   8.275267   9.456215   9.506157
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863027   0.000000
    23  H    4.285412   2.150144   0.000000
    24  C    3.393126   1.390544   3.394084   0.000000
    25  H    2.462997   3.389598   4.945831   2.152079   0.000000
    26  H    4.947889   1.084926   2.471148   2.150682   4.290147
    27  H    4.287979   2.152160   4.291530   1.084704   2.482302
    28  C    3.564791   6.547464   5.811069   6.591772   5.958792
    29  C    3.584636   6.415393   5.537874   6.548901   6.042410
    30  C    4.796512   7.667618   6.705035   7.803644   7.216718
    31  C    5.737974   8.825786   7.881948   8.901739   8.153943
    32  C    5.754555   8.943845   8.093237   8.957781   8.120407
    33  C    4.769105   7.877183   7.135395   7.870130   7.079612
    34  H    3.008749   5.784841   5.191600   5.809471   5.260539
    35  H    5.244309   7.867682   6.846661   8.059081   7.574350
    36  H    6.708647   9.781440   8.790114   9.867058   9.098635
    37  H    5.173544   8.205697   7.566048   8.147594   7.311213
    38  S    2.900317   5.036654   4.173110   5.287109   5.136269
    39  C    7.099238  10.353643   9.518131  10.326695   9.385879
    40  H    7.878697  11.082186  10.132720  11.110930  10.217142
    41  H    7.206465  10.677594  10.042766  10.509577   9.363174
    42  H    7.483094  10.553512   9.658370  10.580496   9.735541
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482335   0.000000
    28  C    7.529890   7.596752   0.000000
    29  C    7.377712   7.583218   1.393672   0.000000
    30  C    8.610483   8.825234   2.405470   1.393780   0.000000
    31  C    9.789398   9.910279   2.773861   2.412327   1.389635
    32  C    9.924798   9.945446   2.429705   2.813390   2.426382
    33  C    8.857651   8.844325   1.388684   2.408864   2.769026
    34  H    6.760158   6.795537   1.084576   2.154028   3.392157
    35  H    8.765300   9.070251   3.392278   2.154267   1.084870
    36  H   10.732896  10.870974   3.859534   3.390104   2.139759
    37  H    9.171913   9.076358   2.138406   3.387209   3.854958
    38  S    5.952982   6.328644   2.798545   1.781030   2.721050
    39  C   11.335996  11.290007   3.807537   4.318004   3.809899
    40  H   12.050149  12.095522   4.573881   4.826327   4.033107
    41  H   11.696676  11.419743   4.234567   4.814992   4.364435
    42  H   11.502399  11.544171   4.088090   4.819523   4.514172
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394662   0.000000
    33  C    2.390948   1.396568   0.000000
    34  H    3.858384   3.406832   2.145540   0.000000
    35  H    2.144498   3.402691   3.853559   4.294627   0.000000
    36  H    1.085769   2.149465   3.379776   4.944069   2.454491
    37  H    3.378885   2.150020   1.086018   2.455715   4.939424
    38  S    4.027693   4.592519   4.077946   2.966962   2.835732
    39  C    2.528108   1.504634   2.523073   4.668076   4.671600
    40  H    2.653561   2.156011   3.412984   5.520126   4.706670
    41  H    3.135825   2.152712   2.959404   5.021952   5.219996
    42  H    3.341861   2.155265   2.736783   4.793916   5.431677
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283124   0.000000
    38  S    4.859924   4.936506   0.000000
    39  C    2.734930   2.723558   6.096938   0.000000
    40  H    2.420888   3.754906   6.565504   1.092285   0.000000
    41  H    3.310131   2.999474   6.558904   1.095279   1.767170
    42  H    3.642261   2.582316   6.584547   1.093144   1.771639
                   41         42
    41  H    0.000000
    42  H    1.763752   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.901993   -1.085703    3.054378
      2          6           0       -3.213834   -0.670592    2.852920
      3          6           0       -3.716995   -0.563096    1.562683
      4          6           0       -2.931756   -0.859557    0.447772
      5          6           0       -1.610583   -1.234487    0.680283
      6          6           0       -1.091090   -1.369146    1.961484
      7          1           0       -1.503525   -1.187317    4.057888
      8          1           0       -3.848057   -0.440882    3.702350
      9          1           0       -4.740944   -0.251240    1.390864
     10          1           0       -0.065491   -1.682465    2.111752
     11         53           0       -0.267481   -1.623213   -0.952300
     12          6           0       -3.557218   -0.819945   -0.951640
     13          8           0       -2.949148   -1.491853   -1.821599
     14          8           0       -4.603409   -0.163119   -1.086087
     15          6           0        1.785007   -1.112570   -0.675084
     16          6           0        2.264762   -0.186126    0.167010
     17          6           0        3.746647    0.035277    0.109895
     18          6           0        4.282439    1.322389   -0.009634
     19          6           0        4.623904   -1.052503    0.145365
     20          6           0        5.654652    1.512500   -0.113972
     21          1           0        3.618056    2.179745   -0.030581
     22          6           0        5.998616   -0.861624    0.046800
     23          1           0        4.221349   -2.053146    0.258259
     24          6           0        6.519250    0.420954   -0.085665
     25          1           0        6.050593    2.517189   -0.218337
     26          1           0        6.663301   -1.718411    0.081066
     27          1           0        7.590887    0.571446   -0.160024
     28          6           0        0.149517    1.949944   -0.820617
     29          6           0        0.118378    1.655439    0.541226
     30          6           0       -0.988995    2.037297    1.296561
     31          6           0       -2.050162    2.701239    0.693077
     32          6           0       -2.043593    2.985202   -0.672355
     33          6           0       -0.926733    2.595701   -1.414861
     34          1           0        1.002585    1.657082   -1.422955
     35          1           0       -1.037333    1.798141    2.353638
     36          1           0       -2.909284    2.981255    1.295070
     37          1           0       -0.895922    2.800207   -2.481005
     38         16           0        1.464194    0.864459    1.398663
     39          6           0       -3.194159    3.698984   -1.328582
     40          1           0       -4.090592    3.661273   -0.705626
     41          1           0       -2.950852    4.752932   -1.500712
     42          1           0       -3.431284    3.255432   -2.299148
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2625775           0.1131605           0.1012801
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3361.3482744331 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3361.3112720234 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3361.3058622475 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.18D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.95D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999955   -0.009482   -0.000568    0.000228 Ang=  -1.09 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    38127675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.18D-14 for    115.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.64D-15 for   2550   2339.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.24D-14 for    115.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.32D-14 for   3055   2550.
 Error on total polarization charges =  0.06432
 SCF Done:  E(RwB97XD) =  -8316.25187157     A.U. after   15 cycles
            NFock= 15  Conv=0.38D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.39
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000019334    0.000027360   -0.000006669
      2        6           0.000001474   -0.000027312   -0.000000648
      3        6           0.000017417    0.000026214    0.000001423
      4        6          -0.000057063   -0.000033622   -0.000033180
      5        6           0.000009071    0.000035316    0.000074653
      6        6          -0.000100719   -0.000050207   -0.000073339
      7        1          -0.000002060    0.000001278    0.000009634
      8        1           0.000002597    0.000010965    0.000004984
      9        1          -0.000007354   -0.000011018   -0.000000764
     10        1          -0.000004705    0.000020542    0.000005569
     11       53           0.000072359   -0.000037312    0.000046556
     12        6           0.000005854   -0.000015111   -0.000002030
     13        8           0.000012758   -0.000007109   -0.000032682
     14        8           0.000004968    0.000028495    0.000086508
     15        6          -0.000022269   -0.000044291   -0.000004332
     16        6           0.000018879    0.000030841    0.000003528
     17        6          -0.000002135   -0.000001650   -0.000005877
     18        6          -0.000003071    0.000007090    0.000000183
     19        6          -0.000001938    0.000006369   -0.000003231
     20        6           0.000003942   -0.000000500    0.000004692
     21        1          -0.000001315   -0.000001121    0.000009176
     22        6           0.000005716   -0.000009853    0.000003106
     23        1           0.000001391   -0.000007191    0.000003514
     24        6          -0.000004531    0.000011354   -0.000002211
     25        1           0.000000429    0.000005202   -0.000004871
     26        1          -0.000002064   -0.000000088   -0.000003559
     27        1           0.000000338    0.000001206   -0.000000602
     28        6           0.000005729   -0.000031231   -0.000050015
     29        6          -0.000003041   -0.000000862    0.000031547
     30        6           0.000054860    0.000020236    0.000026072
     31        6           0.000004536    0.000049810    0.000000774
     32        6          -0.000005852   -0.000036496   -0.000001428
     33        6          -0.000000674   -0.000015688   -0.000026888
     34        1          -0.000017126    0.000014223   -0.000001708
     35        1          -0.000021491   -0.000010541   -0.000007087
     36        1          -0.000003170   -0.000003589   -0.000004124
     37        1           0.000000059   -0.000007973   -0.000011795
     38       16           0.000030081    0.000048806   -0.000003640
     39        6          -0.000008556   -0.000008349   -0.000021124
     40        1           0.000004687    0.000004913    0.000000961
     41        1          -0.000004722    0.000009289   -0.000005407
     42        1          -0.000002622    0.000001604   -0.000005671
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000100719 RMS     0.000024616

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000419258 RMS     0.000052353
 Search for a local minimum.
 Step number  84 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70   71
                                                     72   73   74   75   76
                                                     77   78   79   80   81
                                                     82   83   84
 DE=  1.55D-05 DEPred=-5.05D-07 R=-3.07D+01
 Trust test=-3.07D+01 RLast= 7.74D-02 DXMaxT set to 7.07D-02
 ITU= -1  1  1  1 -1  1 -1  1 -1 -1  1  1 -1 -1  0  0  0 -1 -1 -1
 ITU=  1 -1 -1  1  1 -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1
 ITU= -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1
 ITU= -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1
 ITU=  1  0  1  0
     Eigenvalues ---    0.00013   0.00343   0.00427   0.00728   0.01129
     Eigenvalues ---    0.01424   0.01505   0.01612   0.01701   0.01734
     Eigenvalues ---    0.01762   0.01846   0.01865   0.02014   0.02053
     Eigenvalues ---    0.02154   0.02197   0.02269   0.02386   0.02411
     Eigenvalues ---    0.02482   0.02521   0.02547   0.02579   0.02671
     Eigenvalues ---    0.02728   0.02852   0.02877   0.02885   0.02900
     Eigenvalues ---    0.02962   0.03051   0.03436   0.05012   0.05548
     Eigenvalues ---    0.05694   0.06742   0.10323   0.10553   0.10689
     Eigenvalues ---    0.11095   0.11104   0.11283   0.11482   0.11597
     Eigenvalues ---    0.11631   0.11811   0.12148   0.12222   0.12236
     Eigenvalues ---    0.12356   0.12452   0.12549   0.12608   0.13483
     Eigenvalues ---    0.14062   0.15604   0.16460   0.16950   0.18036
     Eigenvalues ---    0.18635   0.18676   0.18892   0.19146   0.19327
     Eigenvalues ---    0.19395   0.19479   0.19530   0.19992   0.20595
     Eigenvalues ---    0.20843   0.21493   0.23206   0.24113   0.25448
     Eigenvalues ---    0.27055   0.28289   0.29060   0.30704   0.32243
     Eigenvalues ---    0.32839   0.33362   0.33924   0.34462   0.34858
     Eigenvalues ---    0.35759   0.36041   0.36071   0.36082   0.36119
     Eigenvalues ---    0.36153   0.36255   0.36269   0.36324   0.36390
     Eigenvalues ---    0.36496   0.36579   0.37015   0.39329   0.40477
     Eigenvalues ---    0.41839   0.42338   0.42488   0.42638   0.43336
     Eigenvalues ---    0.45418   0.47520   0.47727   0.47772   0.47866
     Eigenvalues ---    0.48045   0.49612   0.51488   0.51768   0.52543
     Eigenvalues ---    0.55337   0.59616   0.77553   0.82583   2.60017
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    84   83   82   81   80   79   78   77   76   75
 RFO step:  Lambda=-2.77143610D-06.
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.17316    0.00000    0.82684    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00706546 RMS(Int)=  0.00001387
 Iteration  2 RMS(Cart)=  0.00002752 RMS(Int)=  0.00000030
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000030
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62789  -0.00003  -0.00006   0.00014   0.00008   2.62797
    R2        2.62687  -0.00003  -0.00003  -0.00012  -0.00015   2.62672
    R3        2.04940   0.00000   0.00002  -0.00004  -0.00001   2.04939
    R4        2.62491  -0.00001   0.00002  -0.00018  -0.00016   2.62475
    R5        2.04975  -0.00000   0.00000  -0.00001  -0.00001   2.04975
    R6        2.63718  -0.00001   0.00012  -0.00007   0.00005   2.63723
    R7        2.04863   0.00000   0.00010  -0.00020  -0.00009   2.04854
    R8        2.63217   0.00004   0.00015  -0.00031  -0.00016   2.63201
    R9        2.89759  -0.00004  -0.00004  -0.00000  -0.00004   2.89755
   R10        2.62494  -0.00009  -0.00035   0.00070   0.00035   2.62529
   R11        4.06197   0.00003  -0.00069   0.00225   0.00156   4.06353
   R12        2.04632  -0.00001  -0.00012   0.00025   0.00013   2.04645
   R13        4.03106   0.00004  -0.00015  -0.00093  -0.00108   4.02998
   R14        2.37387   0.00004  -0.00026   0.00030   0.00004   2.37391
   R15        2.34814   0.00003   0.00034  -0.00055  -0.00021   2.34793
   R16        2.53363   0.00004  -0.00028   0.00031   0.00003   2.53366
   R17        2.83349   0.00000  -0.00019   0.00030   0.00011   2.83360
   R18        3.41283  -0.00003  -0.00099   0.00113   0.00014   3.41297
   R19        2.64428   0.00001  -0.00003   0.00006   0.00004   2.64432
   R20        2.64163   0.00000  -0.00019   0.00048   0.00029   2.64192
   R21        2.62529  -0.00000  -0.00007   0.00018   0.00011   2.62540
   R22        2.05007   0.00000   0.00007  -0.00016  -0.00010   2.04997
   R23        2.62936   0.00001   0.00006  -0.00020  -0.00014   2.62922
   R24        2.04936   0.00000   0.00004  -0.00007  -0.00003   2.04933
   R25        2.63195  -0.00000   0.00004  -0.00016  -0.00013   2.63182
   R26        2.05021   0.00000   0.00000   0.00000   0.00000   2.05021
   R27        2.62775   0.00001   0.00003   0.00002   0.00005   2.62780
   R28        2.05021  -0.00000  -0.00001   0.00001  -0.00000   2.05021
   R29        2.04979   0.00000   0.00000  -0.00000  -0.00000   2.04979
   R30        2.63366   0.00003  -0.00001  -0.00012  -0.00013   2.63353
   R31        2.62423  -0.00000   0.00012  -0.00001   0.00012   2.62435
   R32        2.04955  -0.00001  -0.00002   0.00003   0.00001   2.04957
   R33        2.63386  -0.00001   0.00022  -0.00019   0.00003   2.63389
   R34        3.36566  -0.00002  -0.00013   0.00008  -0.00005   3.36561
   R35        2.62603   0.00001  -0.00004  -0.00007  -0.00011   2.62592
   R36        2.05011   0.00000   0.00022  -0.00045  -0.00023   2.04987
   R37        2.63553  -0.00001  -0.00013   0.00041   0.00029   2.63582
   R38        2.05181   0.00000  -0.00002   0.00005   0.00003   2.05184
   R39        2.63913   0.00001  -0.00024   0.00024  -0.00000   2.63913
   R40        2.84335   0.00001  -0.00002   0.00009   0.00006   2.84341
   R41        2.05228   0.00000   0.00001  -0.00004  -0.00003   2.05225
   R42        2.06412  -0.00000   0.00004  -0.00006  -0.00001   2.06411
   R43        2.06978   0.00001   0.00011  -0.00009   0.00002   2.06980
   R44        2.06574  -0.00000  -0.00014   0.00014   0.00001   2.06575
    A1        2.09125  -0.00001  -0.00016   0.00019   0.00003   2.09128
    A2        2.10439  -0.00000  -0.00007   0.00021   0.00014   2.10453
    A3        2.08755   0.00001   0.00023  -0.00041  -0.00018   2.08737
    A4        2.09368  -0.00001  -0.00015   0.00014  -0.00001   2.09367
    A5        2.09596   0.00001   0.00007  -0.00003   0.00004   2.09600
    A6        2.09349   0.00000   0.00008  -0.00011  -0.00003   2.09346
    A7        2.11978   0.00001   0.00022  -0.00019   0.00003   2.11981
    A8        2.10787  -0.00001  -0.00013   0.00025   0.00011   2.10798
    A9        2.05551  -0.00001  -0.00008  -0.00007  -0.00015   2.05536
   A10        2.04601  -0.00002  -0.00007   0.00008   0.00001   2.04602
   A11        2.08762  -0.00008  -0.00040   0.00021  -0.00020   2.08742
   A12        2.14863   0.00010   0.00041  -0.00017   0.00024   2.14887
   A13        2.13506  -0.00002  -0.00027   0.00022  -0.00005   2.13501
   A14        2.11130   0.00007   0.00024  -0.00022   0.00001   2.11131
   A15        2.03681  -0.00005   0.00003   0.00001   0.00004   2.03684
   A16        2.07971   0.00004   0.00047  -0.00051  -0.00004   2.07967
   A17        2.09716  -0.00001   0.00007  -0.00050  -0.00044   2.09673
   A18        2.10628  -0.00003  -0.00054   0.00102   0.00048   2.10675
   A19        2.04792   0.00042   0.00334  -0.00165   0.00169   2.04961
   A20        2.00510   0.00007  -0.00001   0.00045   0.00044   2.00553
   A21        2.04412  -0.00012  -0.00073   0.00046  -0.00027   2.04384
   A22        2.23363   0.00005   0.00076  -0.00093  -0.00018   2.23345
   A23        2.20351   0.00023   0.00173  -0.00091   0.00082   2.20433
   A24        2.01723  -0.00001  -0.00061   0.00125   0.00064   2.01787
   A25        2.30728   0.00010  -0.00075   0.00031  -0.00045   2.30683
   A26        1.95863  -0.00009   0.00136  -0.00157  -0.00020   1.95842
   A27        2.11472  -0.00004  -0.00057   0.00104   0.00047   2.11519
   A28        2.09942   0.00004   0.00018  -0.00026  -0.00007   2.09935
   A29        2.06877   0.00000   0.00037  -0.00075  -0.00038   2.06839
   A30        2.10656   0.00001  -0.00022   0.00044   0.00022   2.10678
   A31        2.08759  -0.00000   0.00009  -0.00011  -0.00002   2.08757
   A32        2.08899  -0.00000   0.00013  -0.00032  -0.00020   2.08879
   A33        2.10771  -0.00001  -0.00020   0.00036   0.00016   2.10786
   A34        2.08025   0.00001  -0.00029   0.00064   0.00035   2.08060
   A35        2.09521   0.00000   0.00050  -0.00102  -0.00052   2.09469
   A36        2.09947  -0.00000  -0.00001   0.00003   0.00002   2.09950
   A37        2.08797   0.00000   0.00010  -0.00024  -0.00014   2.08783
   A38        2.09574   0.00000  -0.00009   0.00021   0.00012   2.09586
   A39        2.09810   0.00000  -0.00004   0.00014   0.00010   2.09819
   A40        2.08832  -0.00000   0.00010  -0.00026  -0.00016   2.08817
   A41        2.09674   0.00000  -0.00005   0.00011   0.00006   2.09680
   A42        2.08562   0.00000   0.00010  -0.00022  -0.00012   2.08550
   A43        2.09806  -0.00000  -0.00008   0.00017   0.00009   2.09815
   A44        2.09948   0.00000  -0.00002   0.00005   0.00003   2.09951
   A45        2.09335  -0.00001  -0.00002  -0.00002  -0.00004   2.09331
   A46        2.09809   0.00002   0.00019  -0.00030  -0.00010   2.09799
   A47        2.09151  -0.00002  -0.00017   0.00030   0.00013   2.09164
   A48        2.08221   0.00001   0.00015  -0.00026  -0.00011   2.08210
   A49        2.15005   0.00000   0.00052  -0.00010   0.00042   2.15047
   A50        2.05007  -0.00001  -0.00055   0.00010  -0.00045   2.04963
   A51        2.09701  -0.00001  -0.00037   0.00063   0.00026   2.09727
   A52        2.09792   0.00002   0.00074  -0.00114  -0.00040   2.09753
   A53        2.08800  -0.00001  -0.00039   0.00056   0.00017   2.08817
   A54        2.11631   0.00001   0.00028  -0.00043  -0.00015   2.11616
   A55        2.07906  -0.00001  -0.00027   0.00040   0.00014   2.07920
   A56        2.08752  -0.00000  -0.00002   0.00004   0.00002   2.08754
   A57        2.05726   0.00000   0.00003  -0.00015  -0.00012   2.05714
   A58        2.11763  -0.00001  -0.00002  -0.00019  -0.00021   2.11741
   A59        2.10826   0.00000  -0.00001   0.00034   0.00033   2.10859
   A60        2.11996  -0.00000  -0.00007   0.00022   0.00015   2.12011
   A61        2.07792  -0.00000   0.00010  -0.00026  -0.00016   2.07776
   A62        2.08530   0.00000  -0.00003   0.00005   0.00002   2.08532
   A63        1.83899  -0.00010  -0.00018   0.00044   0.00026   1.83925
   A64        1.94169  -0.00001   0.00012  -0.00050  -0.00037   1.94132
   A65        1.93388   0.00000  -0.00015   0.00007  -0.00008   1.93380
   A66        1.93973   0.00001  -0.00010   0.00081   0.00071   1.94044
   A67        1.88091  -0.00001  -0.00036   0.00010  -0.00026   1.88064
   A68        1.89056   0.00000   0.00016   0.00014   0.00030   1.89085
   A69        1.87455  -0.00000   0.00032  -0.00064  -0.00031   1.87423
    D1        0.01976  -0.00001  -0.00075   0.00103   0.00029   0.02005
    D2       -3.13333  -0.00000  -0.00082   0.00150   0.00068  -3.13265
    D3       -3.12560  -0.00000   0.00015  -0.00056  -0.00041  -3.12601
    D4        0.00449   0.00001   0.00007  -0.00009  -0.00002   0.00447
    D5       -0.00254   0.00001   0.00150  -0.00305  -0.00155  -0.00409
    D6        3.13002   0.00001   0.00087  -0.00319  -0.00232   3.12770
    D7       -3.14040  -0.00000   0.00062  -0.00148  -0.00086  -3.14126
    D8       -0.00784  -0.00000  -0.00002  -0.00161  -0.00163  -0.00947
    D9       -0.00375   0.00001  -0.00098   0.00258   0.00161  -0.00215
   D10        3.12982   0.00001  -0.00002   0.00022   0.00020   3.13002
   D11       -3.13386   0.00000  -0.00090   0.00212   0.00121  -3.13265
   D12       -0.00029  -0.00000   0.00005  -0.00025  -0.00019  -0.00048
   D13       -0.02855  -0.00001   0.00186  -0.00398  -0.00212  -0.03067
   D14        3.06839   0.00003   0.00034  -0.00113  -0.00079   3.06760
   D15        3.12084  -0.00000   0.00093  -0.00169  -0.00076   3.12008
   D16       -0.06541   0.00003  -0.00059   0.00116   0.00057  -0.06484
   D17        0.04664   0.00000  -0.00109   0.00191   0.00081   0.04746
   D18       -3.08844  -0.00003  -0.00069   0.00143   0.00074  -3.08770
   D19       -3.04860  -0.00003   0.00050  -0.00106  -0.00056  -3.04915
   D20        0.09951  -0.00006   0.00091  -0.00153  -0.00063   0.09888
   D21       -2.75796  -0.00002   0.00635  -0.00701  -0.00066  -2.75862
   D22        0.35767   0.00003   0.00690  -0.00796  -0.00106   0.35661
   D23        0.33622   0.00002   0.00473  -0.00398   0.00075   0.33697
   D24       -2.83134   0.00006   0.00528  -0.00494   0.00035  -2.83099
   D25       -0.03174  -0.00000  -0.00057   0.00157   0.00100  -0.03073
   D26        3.11893  -0.00000   0.00006   0.00172   0.00178   3.12071
   D27        3.10361   0.00003  -0.00095   0.00203   0.00107   3.10468
   D28       -0.02891   0.00003  -0.00032   0.00217   0.00185  -0.02706
   D29        2.55321  -0.00017  -0.00556   0.00204  -0.00352   2.54969
   D30       -0.58222  -0.00020  -0.00518   0.00159  -0.00359  -0.58581
   D31       -0.43395  -0.00027   0.00985  -0.00820   0.00165  -0.43230
   D32       -3.08026   0.00010   0.00039  -0.00057  -0.00018  -3.08044
   D33        0.07315   0.00001   0.00026   0.00015   0.00041   0.07356
   D34        2.26793  -0.00001  -0.00445   0.01566   0.01121   2.27915
   D35       -0.84843  -0.00001  -0.00351   0.01385   0.01033  -0.83809
   D36       -0.88312   0.00006  -0.00436   0.01509   0.01073  -0.87238
   D37        2.28371   0.00006  -0.00342   0.01328   0.00986   2.29356
   D38       -0.90031   0.00015  -0.00308   0.00275  -0.00033  -0.90064
   D39        2.25280   0.00007  -0.00319   0.00344   0.00024   2.25304
   D40       -3.09765  -0.00000   0.00106  -0.00215  -0.00109  -3.09874
   D41        0.03361   0.00001   0.00082  -0.00126  -0.00044   0.03317
   D42        0.01915   0.00000   0.00014  -0.00036  -0.00022   0.01892
   D43       -3.13278   0.00001  -0.00010   0.00053   0.00043  -3.13235
   D44        3.10285  -0.00000  -0.00070   0.00111   0.00041   3.10326
   D45       -0.04631   0.00000   0.00040  -0.00095  -0.00056  -0.04687
   D46       -0.01417  -0.00000   0.00023  -0.00068  -0.00045  -0.01462
   D47        3.11986  -0.00000   0.00132  -0.00274  -0.00142   3.11843
   D48       -0.01272   0.00000  -0.00013   0.00059   0.00046  -0.01226
   D49        3.12833   0.00000  -0.00012   0.00054   0.00043   3.12876
   D50        3.13922  -0.00000   0.00011  -0.00030  -0.00019   3.13903
   D51       -0.00291  -0.00001   0.00012  -0.00035  -0.00023  -0.00314
   D52        0.00272   0.00000  -0.00060   0.00150   0.00090   0.00362
   D53        3.13659   0.00001   0.00024  -0.00014   0.00010   3.13669
   D54       -3.13124  -0.00000  -0.00170   0.00357   0.00187  -3.12937
   D55        0.00263   0.00000  -0.00086   0.00193   0.00107   0.00370
   D56        0.00091  -0.00000  -0.00023   0.00021  -0.00002   0.00088
   D57       -3.13386  -0.00000  -0.00020   0.00027   0.00008  -3.13379
   D58       -3.14014  -0.00000  -0.00024   0.00026   0.00001  -3.14013
   D59        0.00827  -0.00000  -0.00021   0.00032   0.00011   0.00838
   D60        0.00406   0.00000   0.00059  -0.00124  -0.00065   0.00341
   D61        3.13882  -0.00000   0.00056  -0.00131  -0.00075   3.13807
   D62       -3.12977  -0.00000  -0.00025   0.00041   0.00016  -3.12962
   D63        0.00499  -0.00000  -0.00028   0.00034   0.00006   0.00505
   D64       -0.02026  -0.00001   0.00054  -0.00136  -0.00083  -0.02109
   D65       -3.11636  -0.00003  -0.00277   0.00550   0.00273  -3.11364
   D66       -3.13845   0.00001   0.00031  -0.00056  -0.00024  -3.13870
   D67        0.04863  -0.00002  -0.00300   0.00630   0.00331   0.05194
   D68        0.02084   0.00001  -0.00024   0.00097   0.00073   0.02158
   D69       -3.12015   0.00001   0.00009   0.00020   0.00029  -3.11986
   D70        3.13912  -0.00000  -0.00001   0.00016   0.00015   3.13928
   D71       -0.00187  -0.00000   0.00032  -0.00061  -0.00030  -0.00217
   D72        0.00306  -0.00001  -0.00050   0.00108   0.00058   0.00364
   D73        3.12042  -0.00002  -0.00140   0.00339   0.00199   3.12241
   D74        3.10175   0.00002   0.00265  -0.00539  -0.00274   3.09900
   D75       -0.06407   0.00001   0.00175  -0.00308  -0.00134  -0.06541
   D76       -0.52460   0.00012   0.01122  -0.01060   0.00062  -0.52398
   D77        2.66170   0.00010   0.00796  -0.00385   0.00411   2.66581
   D78        0.01424   0.00001   0.00016  -0.00039  -0.00023   0.01400
   D79        3.12989  -0.00000  -0.00010   0.00011   0.00001   3.12990
   D80       -3.10326   0.00003   0.00104  -0.00266  -0.00163  -3.10489
   D81        0.01239   0.00001   0.00078  -0.00216  -0.00138   0.01101
   D82       -0.01380  -0.00001   0.00014  -0.00002   0.00012  -0.01368
   D83        3.13716  -0.00001   0.00024   0.00048   0.00072   3.13789
   D84       -3.12933   0.00001   0.00041  -0.00053  -0.00012  -3.12945
   D85        0.02163   0.00001   0.00051  -0.00003   0.00048   0.02211
   D86       -0.00376  -0.00000  -0.00011  -0.00027  -0.00037  -0.00413
   D87        3.13723  -0.00000  -0.00043   0.00051   0.00008   3.13731
   D88        3.12852  -0.00000  -0.00020  -0.00077  -0.00097   3.12754
   D89       -0.01367  -0.00000  -0.00053   0.00000  -0.00052  -0.01420
   D90       -0.31169   0.00000  -0.02691   0.02498  -0.00193  -0.31362
   D91        1.78041  -0.00000  -0.02738   0.02482  -0.00256   1.77785
   D92       -2.41996  -0.00000  -0.02714   0.02460  -0.00254  -2.42250
   D93        2.83954   0.00001  -0.02681   0.02550  -0.00131   2.83823
   D94       -1.35154  -0.00000  -0.02728   0.02534  -0.00194  -1.35348
   D95        0.73127   0.00000  -0.02704   0.02512  -0.00192   0.72935
         Item               Value     Threshold  Converged?
 Maximum Force            0.000419     0.000450     YES
 RMS     Force            0.000052     0.000300     YES
 Maximum Displacement     0.030515     0.001800     NO 
 RMS     Displacement     0.007066     0.001200     NO 
 Predicted change in Energy=-3.371383D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.450504   -2.880652    2.219616
      2          6           0       -2.799739   -2.554252    2.303129
      3          6           0       -3.423700   -1.907364    1.244161
      4          6           0       -2.725372   -1.568854    0.084272
      5          6           0       -1.366664   -1.872838    0.046840
      6          6           0       -0.724996   -2.536478    1.085033
      7          1           0       -0.956682   -3.398564    3.034493
      8          1           0       -3.368075   -2.813341    3.189920
      9          1           0       -4.477226   -1.656256    1.290726
     10          1           0        0.328951   -2.776732    1.020061
     11         53           0       -0.154326   -1.316275   -1.639690
     12          6           0       -3.476909   -0.943748   -1.097041
     13          8           0       -2.908171   -1.066237   -2.210423
     14          8           0       -4.571951   -0.409976   -0.852684
     15          6           0        1.874614   -0.782105   -1.257667
     16          6           0        2.367215   -0.309711   -0.103624
     17          6           0        3.818701    0.066076   -0.123855
     18          6           0        4.253827    1.303397    0.363770
     19          6           0        4.766323   -0.809917   -0.661611
     20          6           0        5.594241    1.661950    0.293879
     21          1           0        3.534929    1.993303    0.792727
     22          6           0        6.109470   -0.452885   -0.726936
     23          1           0        4.444798   -1.780548   -1.022918
     24          6           0        6.528532    0.784874   -0.251515
     25          1           0        5.910389    2.630621    0.666427
     26          1           0        6.830013   -1.148724   -1.143698
     27          1           0        7.575860    1.063166   -0.298855
     28          6           0        0.026379    1.805944    0.143882
     29          6           0        0.144394    0.909926    1.204708
     30          6           0       -0.908336    0.781218    2.109063
     31          6           0       -2.063251    1.537051    1.948375
     32          6           0       -2.205520    2.422786    0.880321
     33          6           0       -1.141599    2.539860   -0.016762
     34          1           0        0.835404    1.915935   -0.570052
     35          1           0       -0.839012    0.075255    2.929724
     36          1           0       -2.877328    1.415398    2.656477
     37          1           0       -1.225880    3.218872   -0.860114
     38         16           0        1.615716   -0.043834    1.517003
     39          6           0       -3.457263    3.238514    0.702131
     40          1           0       -4.285881    2.822721    1.279697
     41          1           0       -3.300676    4.269422    1.037350
     42          1           0       -3.756338    3.278558   -0.348547
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390664   0.000000
     3  C    2.406721   1.388958   0.000000
     4  C    2.811725   2.428964   1.395562   0.000000
     5  C    2.396596   2.758418   2.380371   1.392801   0.000000
     6  C    1.389998   2.405958   2.775628   2.437073   1.389245
     7  H    1.084489   2.155137   3.393397   3.896140   3.379644
     8  H    2.150139   1.084680   2.147061   3.406885   3.843064
     9  H    3.394558   2.155299   1.084039   2.128888   3.357046
    10  H    2.148532   3.388873   3.858551   3.415195   2.153902
    11  I    4.361376   4.906793   4.399408   3.105821   2.150328
    12  C    4.342594   3.822752   2.532313   1.533318   2.573869
    13  O    5.004212   4.753745   3.592689   2.356197   2.849927
    14  O    5.028588   4.206876   2.820888   2.372917   3.636340
    15  C    5.248982   6.137537   5.966363   4.855888   3.660235
    16  C    5.155789   6.125997   6.156600   5.249303   4.050661
    17  C    6.476078   7.520646   7.630092   6.748422   5.538640
    18  C    7.313674   8.270148   8.368303   7.552295   6.463654
    19  C    7.158097   8.311299   8.480144   7.566890   6.264602
    20  C    8.600706   9.605850   9.745066   8.927373   7.810887
    21  H    7.116600   7.942896   7.990089   7.237557   6.287209
    22  C    8.469323   9.642150   9.842869   8.941917   7.649025
    23  H    6.817540   8.009028   8.189567   7.258239   5.909822
    24  C    9.121820  10.231941  10.417875   9.554451   8.335861
    25  H    9.325732  10.267816  10.394822   9.620336   8.580241
    26  H    9.103759  10.324159  10.555380   9.643122   8.314279
    27  H   10.167185  11.291992  11.497620  10.639064   9.418511
    28  C    5.334233   5.626775   5.186744   4.354876   3.934897
    29  C    4.235826   4.677069   4.546425   3.954148   3.371606
    30  C    3.703440   3.839326   3.782008   3.595029   3.392173
    31  C    4.468236   4.172172   3.769713   3.682380   3.965905
    32  C    5.521795   5.210411   4.512931   4.103307   4.455419
    33  C    5.871863   5.837919   5.155165   4.404552   4.418892
    34  H    6.001240   6.438323   6.004078   5.025039   4.425433
    35  H    3.100897   3.339368   3.667767   3.789201   3.519162
    36  H    4.547826   3.986100   3.651562   3.942726   4.461480
    37  H    6.836622   6.768463   5.961266   5.105160   5.173770
    38  S    4.235907   5.139692   5.379861   4.819071   3.794894
    39  C    6.616195   6.045797   5.174455   4.901857   5.561108
    40  H    6.438266   5.671672   4.808151   4.811460   5.664806
    41  H    7.479602   6.958136   6.181472   5.943466   6.515279
    42  H    7.060326   6.478281   5.435177   4.974698   5.692429
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144123   0.000000
     8  H    3.390143   2.486253   0.000000
     9  H    3.859577   4.297742   2.485156   0.000000
    10  H    1.082934   2.469305   4.286914   4.942475   0.000000
    11  I    3.039520   5.179546   5.991204   5.233584   3.072583
    12  C    3.856327   5.426530   4.678168   2.685095   4.725094
    13  O    4.217570   6.062772   5.694523   3.881766   4.882701
    14  O    4.803730   6.091959   4.854702   2.481209   5.755653
    15  C    3.914594   5.769293   7.168873   6.899589   3.399361
    16  C    3.991637   5.516982   7.071714   7.113633   3.391663
    17  C    5.374000   6.692023   8.421513   8.590103   4.644185
    18  C    6.328786   7.509367   9.111972   9.265532   5.699370
    19  C    6.015511   7.288009   9.220435   9.485311   5.136794
    20  C    7.627941   8.719769  10.427770  10.650758   6.924776
    21  H    6.225056   7.366974   8.746532   8.818272   5.751800
    22  C    7.371195   8.529706  10.523183  10.844224   6.470445
    23  H    5.633974   6.946694   8.936199   9.217967   4.701739
    24  C    8.088969   9.182997  11.078513  11.378240   7.262007
    25  H    8.420361   9.440099  11.049644  11.254760   7.779266
    26  H    7.998204   9.118755  11.205007  11.577464   7.042448
    27  H    9.152966  10.189333  12.123059  12.457885   8.306747
    28  C    4.506324   6.033982   6.491414   5.795217   4.675484
    29  C    3.556384   4.808697   5.490102   5.286971   3.695890
    30  C    3.476976   4.281277   4.487697   4.398628   3.921200
    31  C    4.373777   5.173436   4.708493   4.056722   5.019274
    32  C    5.179591   6.331522   5.839761   4.686968   5.786023
    33  C    5.211212   6.679015   6.625464   5.517548   5.612813
    34  H    4.999814   6.666950   7.360209   6.666865   4.980570
    35  H    3.199537   3.477390   3.848096   4.349833   3.625573
    36  H    4.766476   5.196730   4.290411   3.722903   5.525580
    37  H    6.095781   7.683156   7.574917   6.242135   6.473007
    38  S    3.446565   4.491572   5.941969   6.306746   3.061282
    39  C    6.400190   7.466165   6.543852   5.034436   7.114750
    40  H    6.437298   7.270987   6.021338   4.483076   7.260712
    41  H    7.277134   8.263225   7.402947   6.046663   7.926081
    42  H    6.712588   7.991682   7.055688   5.249694   7.431635
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387152   0.000000
    13  O    2.823458   1.256219   0.000000
    14  O    4.577791   1.242474   2.245506   0.000000
    15  C    2.132575   5.356373   4.885029   6.469984   0.000000
    16  C    3.119429   5.961766   5.730674   6.980198   1.340756
    17  C    4.471419   7.429182   7.133491   8.435689   2.405081
    18  C    5.505301   8.182170   7.970937   9.072472   3.555141
    19  C    5.042403   8.255809   7.833414   9.348787   2.952632
    20  C    6.756814   9.539920   9.273917  10.438340   4.713420
    21  H    5.520920   7.833477   7.739071   8.614210   3.829314
    22  C    6.388560   9.606070   9.159409  10.682247   4.280662
    23  H    4.663464   7.966126   7.482417   9.121908   2.767280
    24  C    7.141600  10.188812   9.814036  11.180778   5.012656
    25  H    7.594533  10.198397   9.985491  11.019636   5.624617
    26  H    7.003932  10.309065   9.796781  11.429576   4.970249
    27  H    8.198496  11.261816  10.867536  12.249333   6.068652
    28  C    3.600283   4.623172   4.733261   5.200777   3.475387
    29  C    3.624336   4.674183   4.988636   5.312147   3.452525
    30  C    4.361325   4.455578   5.105916   4.859316   4.639361
    31  C    4.965851   4.174608   4.978614   4.234432   5.582470
    32  C    4.953629   4.106086   4.713778   4.077725   5.611580
    33  C    4.298649   4.330843   4.575681   4.600827   4.655410
    34  H    3.545543   5.201110   5.059497   5.893151   2.971901
    35  H    4.825422   4.920539   5.657343   5.336374   5.062912
    36  H    5.773546   4.473697   5.463165   4.303248   6.536857
    37  H    4.724778   4.738214   4.797457   4.936069   5.077296
    38  S    3.836257   5.794644   5.950173   6.636015   2.882858
    39  C    6.094229   4.552881   5.226409   4.119642   6.959533
    40  H    6.536348   4.526544   5.403981   3.883196   7.575268
    41  H    6.947379   5.635940   6.258701   5.204337   7.587401
    42  H    5.979468   4.297231   4.802418   3.811123   7.001651
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499479   0.000000
    18  C    2.525842   1.399313   0.000000
    19  C    2.513419   1.398046   2.404195   0.000000
    20  C    3.802520   2.423605   1.389301   2.776425   0.000000
    21  H    2.733290   2.152871   1.084799   3.389612   2.144623
    22  C    3.796511   2.425006   2.778053   1.391324   2.404174
    23  H    2.706440   2.147169   3.386752   1.084457   3.860825
    24  C    4.305410   2.806449   2.412825   2.411829   1.392701
    25  H    4.668257   3.402440   2.144138   3.861331   1.084926
    26  H    4.658569   3.403502   3.862913   2.146163   3.390229
    27  H    5.390073   3.891151   3.395981   3.396104   2.153297
    28  C    3.164927   4.180972   4.262888   5.473447   5.571743
    29  C    2.853100   3.997211   4.213008   5.272878   5.576377
    30  C    4.100652   5.276573   5.474180   6.512304   6.808384
    31  C    5.220177   6.407437   6.516980   7.678760   7.835186
    32  C    5.417065   6.546273   6.575943   7.838018   7.858694
    33  C    4.520992   5.543974   5.548357   6.822051   6.799909
    34  H    2.741806   3.538521   3.596226   4.784431   4.843286
    35  H    4.430495   5.569444   5.833477   6.715728   7.131061
    36  H    6.172470   7.374803   7.491490   8.624798   8.798303
    37  H    5.092495   5.994164   5.932464   7.223368   7.090117
    38  S    1.806066   2.749115   3.178774   3.906350   4.498266
    39  C    6.867582   7.980367   7.957391   9.266982   9.196844
    40  H    7.482605   8.674865   8.722033   9.945206   9.996801
    41  H    7.375314   8.348774   8.143803   9.683110   9.298989
    42  H    7.101659   8.231145   8.280785   9.457769   9.511018
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862832   0.000000
    23  H    4.285601   2.149750   0.000000
    24  C    3.392993   1.390571   3.393877   0.000000
    25  H    2.462710   3.389558   4.945731   2.152092   0.000000
    26  H    4.947692   1.084926   2.470433   2.150741   4.290188
    27  H    4.287870   2.152199   4.291214   1.084704   2.482434
    28  C    3.572958   6.547108   5.809197   6.593703   5.964455
    29  C    3.583178   6.416435   5.540257   6.549309   6.041295
    30  C    4.790041   7.669127   6.710291   7.802522   7.210860
    31  C    5.734396   8.826692   7.886047   8.900787   8.149737
    32  C    5.757160   8.943815   8.094262   8.958096   8.121388
    33  C    4.777438   7.876476   7.133450   7.871848   7.085586
    34  H    3.024994   5.783744   5.186213   5.813130   5.272109
    35  H    5.232306   7.869657   6.854636   8.056336   7.563519
    36  H    6.702580   9.782664   8.795769   9.865302   9.091812
    37  H    5.186445   8.204079   7.561568   8.150194   7.321387
    38  S    2.891000   5.039485   4.179843   5.286793   5.130342
    39  C    7.102781  10.353311   9.518894  10.326950   9.387423
    40  H    7.879729  11.082395  10.134933  11.110758  10.216503
    41  H    7.208748  10.675380  10.041873  10.507929   9.363064
    42  H    7.491126  10.554668   9.659605  10.583310   9.741438
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482439   0.000000
    28  C    7.528437   7.598841   0.000000
    29  C    7.379062   7.583592   1.393602   0.000000
    30  C    8.613198   8.823783   2.405346   1.393795   0.000000
    31  C    9.791039   9.908938   2.773995   2.412471   1.389579
    32  C    9.924374   9.945573   2.429859   2.813551   2.426363
    33  C    8.855633   8.846145   1.388745   2.408828   2.768820
    34  H    6.756963   6.799596   1.084584   2.153909   3.392030
    35  H    8.769540   9.066959   3.391917   2.153936   1.084747
    36  H   10.735387  10.868633   3.859686   3.390271   2.139807
    37  H    9.168083   9.079246   2.138347   3.387089   3.854738
    38  S    5.957265   6.328199   2.798773   1.781004   2.720677
    39  C   11.335034  11.289991   3.807842   4.318198   3.809827
    40  H   12.050241  12.094988   4.573783   4.826151   4.032789
    41  H   11.693765  11.417729   4.235127   4.814844   4.363418
    42  H   11.502345  11.546824   4.089013   4.820656   4.515270
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394814   0.000000
    33  C    2.390990   1.396565   0.000000
    34  H    3.858526   3.407008   2.145682   0.000000
    35  H    2.144447   3.402690   3.853261   4.294206   0.000000
    36  H    1.085786   2.149625   3.379849   4.944230   2.454665
    37  H    3.378953   2.150015   1.086003   2.455743   4.939116
    38  S    4.027415   4.592540   4.078075   2.967386   2.834722
    39  C    2.528116   1.504667   2.523336   4.668474   4.671575
    40  H    2.653330   2.155771   3.412818   5.520089   4.706598
    41  H    3.134811   2.152693   2.960430   5.022927   5.218420
    42  H    3.342939   2.155806   2.737265   4.794779   5.433139
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283248   0.000000
    38  S    4.859548   4.936659   0.000000
    39  C    2.734876   2.723979   6.096961   0.000000
    40  H    2.420765   3.754907   6.565233   1.092279   0.000000
    41  H    3.308512   3.001466   6.557831   1.095291   1.767005
    42  H    3.643376   2.582340   6.586162   1.093148   1.771829
                   41         42
    41  H    0.000000
    42  H    1.763561   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.910619   -1.077285    3.056808
      2          6           0       -3.221249   -0.660589    2.850503
      3          6           0       -3.720471   -0.555570    1.558624
      4          6           0       -2.933082   -0.857919    0.446780
      5          6           0       -1.613049   -1.233657    0.683904
      6          6           0       -1.096924   -1.364448    1.967069
      7          1           0       -1.514962   -1.176669    4.061644
      8          1           0       -3.857475   -0.427361    3.697470
      9          1           0       -4.743299   -0.242371    1.382930
     10          1           0       -0.071622   -1.676921    2.121545
     11         53           0       -0.265856   -1.630104   -0.944535
     12          6           0       -3.555101   -0.821665   -0.954234
     13          8           0       -2.946565   -1.497373   -1.820946
     14          8           0       -4.599873   -0.163660   -1.092879
     15          6           0        1.785598   -1.116308   -0.669889
     16          6           0        2.265528   -0.185813    0.167650
     17          6           0        3.747300    0.036439    0.109412
     18          6           0        4.283105    1.324240   -0.002648
     19          6           0        4.625002   -1.051400    0.137332
     20          6           0        5.655271    1.515209   -0.106799
     21          1           0        3.618817    2.181734   -0.017297
     22          6           0        5.999494   -0.859775    0.038160
     23          1           0        4.223294   -2.052863    0.245722
     24          6           0        6.520004    0.423681   -0.086324
     25          1           0        6.050867    2.520667   -0.204903
     26          1           0        6.664185   -1.716776    0.066455
     27          1           0        7.591580    0.574721   -0.160446
     28          6           0        0.147055    1.944511   -0.827617
     29          6           0        0.117793    1.655959    0.535470
     30          6           0       -0.986973    2.044448    1.291270
     31          6           0       -2.047727    2.708353    0.687151
     32          6           0       -2.043258    2.986080   -0.679726
     33          6           0       -0.928949    2.590100   -1.422632
     34          1           0        0.998175    1.646656   -1.430278
     35          1           0       -1.032762    1.811477    2.349714
     36          1           0       -2.904780    2.993546    1.289693
     37          1           0       -0.899663    2.789642   -2.489744
     38         16           0        1.464668    0.869403    1.395256
     39          6           0       -3.193103    3.700683   -1.336402
     40          1           0       -4.088484    3.666798   -0.711727
     41          1           0       -2.947667    4.753671   -1.511445
     42          1           0       -3.432918    3.255703   -2.305656
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2622958           0.1131619           0.1011906
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.5947471770 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.5577911136 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.5523747921 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.19D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.96D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999999    0.001360    0.000241    0.000022 Ang=   0.16 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37999443.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.08D-14 for    405.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.51D-15 for   2547   2340.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.99D-15 for   1007.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.68D-14 for   3051   2547.
 Error on total polarization charges =  0.06432
 SCF Done:  E(RwB97XD) =  -8316.25187211     A.U. after   13 cycles
            NFock= 13  Conv=0.80D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000008541    0.000089925    0.000052155
      2        6           0.000017412   -0.000021909    0.000042418
      3        6          -0.000006669   -0.000105974   -0.000068747
      4        6           0.000026381    0.000120609    0.000001616
      5        6           0.000222428    0.000013183    0.000047166
      6        6          -0.000085612    0.000056904   -0.000132449
      7        1          -0.000014258    0.000005701    0.000027889
      8        1           0.000007102    0.000008657    0.000010235
      9        1          -0.000034640    0.000001164    0.000016269
     10        1          -0.000034133    0.000008184   -0.000077199
     11       53          -0.000049617   -0.000062396    0.000132376
     12        6           0.000058371   -0.000104460   -0.000139979
     13        8           0.000058457   -0.000038799    0.000051911
     14        8          -0.000156886    0.000128091    0.000127156
     15        6          -0.000020897    0.000019398    0.000015761
     16        6           0.000092361    0.000049891    0.000077757
     17        6           0.000016386   -0.000053732   -0.000022358
     18        6          -0.000007786    0.000017368   -0.000014616
     19        6           0.000015474   -0.000013777    0.000029106
     20        6          -0.000016925   -0.000011216   -0.000017370
     21        1           0.000010138    0.000025277   -0.000013937
     22        6          -0.000000213   -0.000021109    0.000038595
     23        1          -0.000046145    0.000016327   -0.000017892
     24        6           0.000006778    0.000037390   -0.000028335
     25        1           0.000006003    0.000000330   -0.000004826
     26        1           0.000004627    0.000001700    0.000003246
     27        1          -0.000000246    0.000005730   -0.000005445
     28        6          -0.000039026   -0.000122470   -0.000140616
     29        6           0.000086906    0.000159300    0.000169013
     30        6           0.000064575    0.000001325    0.000008740
     31        6          -0.000023173    0.000078197   -0.000129408
     32        6           0.000025522   -0.000083502    0.000034817
     33        6          -0.000009594   -0.000002447   -0.000026346
     34        1          -0.000019116    0.000057749    0.000013919
     35        1          -0.000068259   -0.000106557    0.000052704
     36        1           0.000015519    0.000001724   -0.000003083
     37        1          -0.000009388    0.000004842   -0.000015245
     38       16          -0.000110843   -0.000138669   -0.000087159
     39        6           0.000003731    0.000017002    0.000017222
     40        1          -0.000026421    0.000004908   -0.000027993
     41        1           0.000009937    0.000007540    0.000004750
     42        1           0.000023196   -0.000051400   -0.000001818
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000222428 RMS     0.000062517

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000554707 RMS     0.000088971
 Search for a local minimum.
 Step number  85 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70   71
                                                     72   73   74   75   76
                                                     77   78   79   80   81
                                                     82   83   84   85
 DE= -5.37D-07 DEPred=-3.37D-07 R= 1.59D+00
 Trust test= 1.59D+00 RLast= 2.48D-02 DXMaxT set to 7.07D-02
 ITU=  0 -1  1  1  1 -1  1 -1  1 -1 -1  1  1 -1 -1  0  0  0 -1 -1
 ITU= -1  1 -1 -1  1  1 -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1
 ITU=  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0
 ITU=  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0
 ITU= -1  1  0  1  0
     Eigenvalues ---    0.00013   0.00364   0.00513   0.00712   0.01192
     Eigenvalues ---    0.01578   0.01615   0.01664   0.01713   0.01751
     Eigenvalues ---    0.01771   0.01847   0.01894   0.02022   0.02152
     Eigenvalues ---    0.02203   0.02219   0.02316   0.02371   0.02416
     Eigenvalues ---    0.02471   0.02529   0.02548   0.02605   0.02700
     Eigenvalues ---    0.02750   0.02854   0.02871   0.02899   0.02917
     Eigenvalues ---    0.02974   0.03028   0.03360   0.04905   0.05665
     Eigenvalues ---    0.05752   0.06683   0.10451   0.10556   0.10707
     Eigenvalues ---    0.11064   0.11190   0.11262   0.11541   0.11600
     Eigenvalues ---    0.11725   0.11862   0.12152   0.12226   0.12242
     Eigenvalues ---    0.12369   0.12463   0.12590   0.12794   0.13452
     Eigenvalues ---    0.14096   0.15657   0.16630   0.16990   0.18388
     Eigenvalues ---    0.18608   0.18818   0.18934   0.19071   0.19349
     Eigenvalues ---    0.19405   0.19474   0.19502   0.20012   0.20557
     Eigenvalues ---    0.20860   0.21594   0.23450   0.24146   0.25700
     Eigenvalues ---    0.27205   0.28327   0.29201   0.30636   0.32369
     Eigenvalues ---    0.32835   0.33403   0.33762   0.34192   0.34774
     Eigenvalues ---    0.35736   0.36043   0.36073   0.36108   0.36136
     Eigenvalues ---    0.36252   0.36265   0.36286   0.36358   0.36430
     Eigenvalues ---    0.36508   0.36561   0.37109   0.39506   0.41165
     Eigenvalues ---    0.42022   0.42355   0.42512   0.42667   0.43387
     Eigenvalues ---    0.46233   0.47439   0.47768   0.47840   0.47976
     Eigenvalues ---    0.48042   0.50020   0.51528   0.51750   0.52879
     Eigenvalues ---    0.55534   0.59988   0.77265   0.83590   2.57879
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    85   84   83   82   81   80   79   78   77   76
 RFO step:  Lambda=-5.16250740D-06.
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.34827    0.00000    0.00000    0.65173    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.01054769 RMS(Int)=  0.00003514
 Iteration  2 RMS(Cart)=  0.00004471 RMS(Int)=  0.00000026
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000026
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62797  -0.00003  -0.00010   0.00000  -0.00010   2.62788
    R2        2.62672   0.00003   0.00007   0.00000   0.00007   2.62679
    R3        2.04939   0.00001   0.00003   0.00000   0.00003   2.04941
    R4        2.62475   0.00003   0.00012   0.00000   0.00012   2.62487
    R5        2.04975  -0.00000   0.00001   0.00000   0.00001   2.04975
    R6        2.63723   0.00003   0.00006   0.00000   0.00006   2.63729
    R7        2.04854   0.00003   0.00014   0.00000   0.00014   2.04868
    R8        2.63201   0.00006   0.00023   0.00000   0.00023   2.63224
    R9        2.89755  -0.00001  -0.00000   0.00000  -0.00000   2.89755
   R10        2.62529  -0.00022  -0.00050   0.00000  -0.00050   2.62479
   R11        4.06353  -0.00016  -0.00156   0.00000  -0.00156   4.06197
   R12        2.04645  -0.00003  -0.00018   0.00000  -0.00018   2.04627
   R13        4.02998  -0.00004   0.00058   0.00000   0.00058   4.03057
   R14        2.37391  -0.00001  -0.00023   0.00000  -0.00023   2.37368
   R15        2.34793   0.00022   0.00041   0.00000   0.00041   2.34834
   R16        2.53366  -0.00007  -0.00024   0.00000  -0.00024   2.53342
   R17        2.83360  -0.00001  -0.00022   0.00000  -0.00022   2.83338
   R18        3.41297  -0.00006  -0.00087   0.00000  -0.00087   3.41210
   R19        2.64432   0.00002  -0.00005   0.00000  -0.00005   2.64427
   R20        2.64192  -0.00003  -0.00034   0.00000  -0.00034   2.64159
   R21        2.62540  -0.00001  -0.00012   0.00000  -0.00012   2.62527
   R22        2.04997   0.00000   0.00012   0.00000   0.00012   2.05009
   R23        2.62922   0.00001   0.00014   0.00000   0.00014   2.62936
   R24        2.04933   0.00000   0.00005   0.00000   0.00005   2.04938
   R25        2.63182  -0.00001   0.00011   0.00000   0.00011   2.63193
   R26        2.05021   0.00000  -0.00000   0.00000  -0.00000   2.05021
   R27        2.62780   0.00002  -0.00001   0.00000  -0.00001   2.62779
   R28        2.05021   0.00000  -0.00001   0.00000  -0.00001   2.05021
   R29        2.04979   0.00000   0.00000   0.00000   0.00000   2.04979
   R30        2.63353   0.00006   0.00008   0.00000   0.00008   2.63360
   R31        2.62435  -0.00003   0.00002   0.00000   0.00002   2.62437
   R32        2.04957  -0.00002  -0.00002   0.00000  -0.00002   2.04954
   R33        2.63389   0.00002   0.00015   0.00000   0.00015   2.63404
   R34        3.36561  -0.00006  -0.00007   0.00000  -0.00007   3.36554
   R35        2.62592   0.00002   0.00004   0.00000   0.00004   2.62596
   R36        2.04987   0.00011   0.00033   0.00000   0.00033   2.05020
   R37        2.63582  -0.00009  -0.00029   0.00000  -0.00029   2.63553
   R38        2.05184  -0.00001  -0.00003   0.00000  -0.00003   2.05181
   R39        2.63913  -0.00003  -0.00019   0.00000  -0.00019   2.63894
   R40        2.84341  -0.00002  -0.00006   0.00000  -0.00006   2.84335
   R41        2.05225   0.00001   0.00002   0.00000   0.00002   2.05227
   R42        2.06411   0.00001   0.00004   0.00000   0.00004   2.06415
   R43        2.06980   0.00001   0.00007   0.00000   0.00007   2.06987
   R44        2.06575  -0.00001  -0.00011   0.00000  -0.00011   2.06564
    A1        2.09128  -0.00001  -0.00015   0.00000  -0.00015   2.09114
    A2        2.10453  -0.00002  -0.00015   0.00000  -0.00015   2.10438
    A3        2.08737   0.00003   0.00030   0.00000   0.00030   2.08766
    A4        2.09367  -0.00002  -0.00011   0.00000  -0.00011   2.09356
    A5        2.09600   0.00001   0.00003   0.00000   0.00003   2.09603
    A6        2.09346   0.00002   0.00008   0.00000   0.00008   2.09354
    A7        2.11981   0.00000   0.00015   0.00000   0.00016   2.11996
    A8        2.10798  -0.00001  -0.00018   0.00000  -0.00018   2.10780
    A9        2.05536   0.00001   0.00004   0.00000   0.00004   2.05540
   A10        2.04602  -0.00003  -0.00006   0.00000  -0.00006   2.04596
   A11        2.08742  -0.00004  -0.00019   0.00000  -0.00019   2.08724
   A12        2.14887   0.00007   0.00017   0.00000   0.00017   2.14904
   A13        2.13501   0.00001  -0.00018   0.00000  -0.00018   2.13483
   A14        2.11131   0.00011   0.00018   0.00000   0.00018   2.11149
   A15        2.03684  -0.00013  -0.00000   0.00000  -0.00000   2.03684
   A16        2.07967   0.00005   0.00040   0.00000   0.00040   2.08006
   A17        2.09673   0.00005   0.00034   0.00000   0.00034   2.09706
   A18        2.10675  -0.00011  -0.00074   0.00000  -0.00074   2.10601
   A19        2.04961  -0.00028   0.00153   0.00000   0.00153   2.05114
   A20        2.00553  -0.00007  -0.00029   0.00000  -0.00029   2.00524
   A21        2.04384  -0.00005  -0.00040   0.00000  -0.00040   2.04345
   A22        2.23345   0.00012   0.00071   0.00000   0.00071   2.23416
   A23        2.20433  -0.00055   0.00083   0.00000   0.00083   2.20515
   A24        2.01787   0.00012  -0.00090   0.00000  -0.00090   2.01697
   A25        2.30683  -0.00047  -0.00030   0.00000  -0.00030   2.30653
   A26        1.95842   0.00035   0.00121   0.00000   0.00121   1.95963
   A27        2.11519   0.00003  -0.00076   0.00000  -0.00076   2.11444
   A28        2.09935  -0.00004   0.00019   0.00000   0.00019   2.09954
   A29        2.06839   0.00001   0.00054   0.00000   0.00054   2.06893
   A30        2.10678  -0.00001  -0.00032   0.00000  -0.00032   2.10647
   A31        2.08757   0.00003   0.00008   0.00000   0.00008   2.08765
   A32        2.08879  -0.00002   0.00023   0.00000   0.00023   2.08902
   A33        2.10786   0.00000  -0.00026   0.00000  -0.00026   2.10760
   A34        2.08060  -0.00004  -0.00046   0.00000  -0.00046   2.08014
   A35        2.09469   0.00004   0.00073   0.00000   0.00073   2.09542
   A36        2.09950   0.00001  -0.00002   0.00000  -0.00002   2.09948
   A37        2.08783   0.00000   0.00017   0.00000   0.00017   2.08800
   A38        2.09586  -0.00001  -0.00015   0.00000  -0.00015   2.09571
   A39        2.09819  -0.00000  -0.00010   0.00000  -0.00010   2.09810
   A40        2.08817   0.00001   0.00018   0.00000   0.00018   2.08835
   A41        2.09680  -0.00000  -0.00008   0.00000  -0.00008   2.09672
   A42        2.08550  -0.00001   0.00015   0.00000   0.00015   2.08566
   A43        2.09815  -0.00000  -0.00012   0.00000  -0.00012   2.09803
   A44        2.09951   0.00001  -0.00003   0.00000  -0.00003   2.09948
   A45        2.09331  -0.00001   0.00001   0.00000   0.00001   2.09332
   A46        2.09799   0.00005   0.00022   0.00000   0.00022   2.09821
   A47        2.09164  -0.00004  -0.00022   0.00000  -0.00022   2.09142
   A48        2.08210   0.00002   0.00019   0.00000   0.00019   2.08229
   A49        2.15047  -0.00002   0.00014   0.00000   0.00014   2.15060
   A50        2.04963   0.00001  -0.00014   0.00000  -0.00014   2.04949
   A51        2.09727  -0.00007  -0.00046   0.00000  -0.00046   2.09681
   A52        2.09753   0.00009   0.00084   0.00000   0.00084   2.09837
   A53        2.08817  -0.00002  -0.00042   0.00000  -0.00042   2.08775
   A54        2.11616   0.00004   0.00032   0.00000   0.00032   2.11648
   A55        2.07920  -0.00003  -0.00030   0.00000  -0.00030   2.07890
   A56        2.08754  -0.00001  -0.00003   0.00000  -0.00003   2.08751
   A57        2.05714   0.00004   0.00010   0.00000   0.00010   2.05725
   A58        2.11741   0.00001   0.00012   0.00000   0.00012   2.11754
   A59        2.10859  -0.00005  -0.00023   0.00000  -0.00023   2.10836
   A60        2.12011  -0.00002  -0.00015   0.00000  -0.00015   2.11996
   A61        2.07776   0.00002   0.00018   0.00000   0.00018   2.07794
   A62        2.08532   0.00000  -0.00003   0.00000  -0.00003   2.08528
   A63        1.83925  -0.00027  -0.00031   0.00000  -0.00031   1.83894
   A64        1.94132   0.00005   0.00034   0.00000   0.00034   1.94166
   A65        1.93380  -0.00000  -0.00006   0.00000  -0.00006   1.93374
   A66        1.94044  -0.00008  -0.00054   0.00000  -0.00054   1.93990
   A67        1.88064  -0.00000  -0.00011   0.00000  -0.00011   1.88053
   A68        1.89085  -0.00001  -0.00007   0.00000  -0.00007   1.89079
   A69        1.87423   0.00004   0.00046   0.00000   0.00046   1.87469
    D1        0.02005  -0.00002  -0.00077   0.00000  -0.00077   0.01927
    D2       -3.13265  -0.00002  -0.00109   0.00000  -0.00109  -3.13374
    D3       -3.12601   0.00000   0.00038   0.00000   0.00038  -3.12563
    D4        0.00447   0.00001   0.00007   0.00000   0.00007   0.00454
    D5       -0.00409   0.00004   0.00219   0.00000   0.00219  -0.00190
    D6        3.12770   0.00003   0.00220   0.00000   0.00220   3.12990
    D7       -3.14126   0.00002   0.00105   0.00000   0.00105  -3.14021
    D8       -0.00947   0.00000   0.00105   0.00000   0.00105  -0.00842
    D9       -0.00215  -0.00002  -0.00182   0.00000  -0.00182  -0.00396
   D10        3.13002   0.00001  -0.00015   0.00000  -0.00015   3.12987
   D11       -3.13265  -0.00003  -0.00150   0.00000  -0.00150  -3.13415
   D12       -0.00048   0.00001   0.00017   0.00000   0.00017  -0.00032
   D13       -0.03067   0.00005   0.00285   0.00000   0.00285  -0.02782
   D14        3.06760   0.00004   0.00078   0.00000   0.00078   3.06838
   D15        3.12008   0.00002   0.00123   0.00000   0.00123   3.12131
   D16       -0.06484   0.00001  -0.00084   0.00000  -0.00084  -0.06568
   D17        0.04746  -0.00003  -0.00139   0.00000  -0.00139   0.04607
   D18       -3.08770  -0.00000  -0.00103   0.00000  -0.00103  -3.08872
   D19       -3.04915  -0.00002   0.00076   0.00000   0.00076  -3.04839
   D20        0.09888   0.00001   0.00112   0.00000   0.00112   0.10000
   D21       -2.75862  -0.00000   0.00544   0.00000   0.00544  -2.75318
   D22        0.35661   0.00007   0.00613   0.00000   0.00613   0.36274
   D23        0.33697  -0.00001   0.00324   0.00000   0.00324   0.34021
   D24       -2.83099   0.00006   0.00394   0.00000   0.00394  -2.82705
   D25       -0.03073  -0.00001  -0.00110   0.00000  -0.00110  -0.03184
   D26        3.12071  -0.00000  -0.00111   0.00000  -0.00111   3.11960
   D27        3.10468  -0.00004  -0.00145   0.00000  -0.00145   3.10323
   D28       -0.02706  -0.00003  -0.00146   0.00000  -0.00146  -0.02852
   D29        2.54969  -0.00005  -0.00209   0.00000  -0.00209   2.54760
   D30       -0.58581  -0.00002  -0.00174   0.00000  -0.00174  -0.58756
   D31       -0.43230   0.00036   0.00669   0.00000   0.00669  -0.42561
   D32       -3.08044   0.00030   0.00042   0.00000   0.00042  -3.08002
   D33        0.07356   0.00029  -0.00006   0.00000  -0.00006   0.07350
   D34        2.27915  -0.00005  -0.01081   0.00000  -0.01081   2.26834
   D35       -0.83809  -0.00003  -0.00950   0.00000  -0.00950  -0.84760
   D36       -0.87238  -0.00005  -0.01043   0.00000  -0.01043  -0.88281
   D37        2.29356  -0.00003  -0.00912   0.00000  -0.00912   2.28444
   D38       -0.90064   0.00024  -0.00221   0.00000  -0.00221  -0.90286
   D39        2.25304   0.00024  -0.00267   0.00000  -0.00267   2.25037
   D40       -3.09874   0.00003   0.00154   0.00000   0.00154  -3.09719
   D41        0.03317   0.00001   0.00093   0.00000   0.00093   0.03410
   D42        0.01892   0.00000   0.00025   0.00000   0.00025   0.01918
   D43       -3.13235  -0.00002  -0.00036   0.00000  -0.00036  -3.13271
   D44        3.10326  -0.00002  -0.00082   0.00000  -0.00082   3.10244
   D45       -0.04687  -0.00000   0.00068   0.00000   0.00068  -0.04619
   D46       -0.01462   0.00001   0.00047   0.00000   0.00047  -0.01415
   D47        3.11843   0.00002   0.00197   0.00000   0.00197   3.12040
   D48       -0.01226  -0.00000  -0.00040   0.00000  -0.00040  -0.01266
   D49        3.12876  -0.00001  -0.00037   0.00000  -0.00037   3.12839
   D50        3.13903   0.00001   0.00021   0.00000   0.00021   3.13924
   D51       -0.00314   0.00001   0.00024   0.00000   0.00024  -0.00290
   D52        0.00362  -0.00002  -0.00106   0.00000  -0.00106   0.00256
   D53        3.13669   0.00000   0.00013   0.00000   0.00013   3.13681
   D54       -3.12937  -0.00003  -0.00256   0.00000  -0.00256  -3.13192
   D55        0.00370  -0.00001  -0.00137   0.00000  -0.00137   0.00232
   D56        0.00088  -0.00000  -0.00017   0.00000  -0.00017   0.00071
   D57       -3.13379  -0.00000  -0.00021   0.00000  -0.00021  -3.13399
   D58       -3.14013  -0.00000  -0.00020   0.00000  -0.00020  -3.14033
   D59        0.00838   0.00000  -0.00024   0.00000  -0.00024   0.00814
   D60        0.00341   0.00001   0.00089   0.00000   0.00089   0.00430
   D61        3.13807   0.00001   0.00093   0.00000   0.00093   3.13900
   D62       -3.12962  -0.00000  -0.00030   0.00000  -0.00030  -3.12992
   D63        0.00505  -0.00001  -0.00026   0.00000  -0.00026   0.00479
   D64       -0.02109   0.00003   0.00096   0.00000   0.00096  -0.02013
   D65       -3.11364  -0.00012  -0.00396   0.00000  -0.00396  -3.11760
   D66       -3.13870   0.00003   0.00041   0.00000   0.00041  -3.13829
   D67        0.05194  -0.00012  -0.00452   0.00000  -0.00452   0.04742
   D68        0.02158  -0.00002  -0.00067   0.00000  -0.00067   0.02091
   D69       -3.11986  -0.00001  -0.00012   0.00000  -0.00012  -3.11998
   D70        3.13928  -0.00001  -0.00011   0.00000  -0.00011   3.13917
   D71       -0.00217   0.00000   0.00044   0.00000   0.00044  -0.00173
   D72        0.00364  -0.00002  -0.00077   0.00000  -0.00077   0.00287
   D73        3.12241  -0.00008  -0.00240   0.00000  -0.00240   3.12001
   D74        3.09900   0.00011   0.00388   0.00000   0.00388   3.10288
   D75       -0.06541   0.00006   0.00225   0.00000   0.00225  -0.06316
   D76       -0.52398   0.00005   0.00844   0.00000   0.00844  -0.51554
   D77        2.66581  -0.00009   0.00360   0.00000   0.00360   2.66940
   D78        0.01400   0.00001   0.00028   0.00000   0.00028   0.01428
   D79        3.12990  -0.00001  -0.00009   0.00000  -0.00009   3.12981
   D80       -3.10489   0.00007   0.00188   0.00000   0.00188  -3.10301
   D81        0.01101   0.00005   0.00151   0.00000   0.00151   0.01252
   D82       -0.01368  -0.00000   0.00003   0.00000   0.00003  -0.01364
   D83        3.13789  -0.00001  -0.00028   0.00000  -0.00028   3.13760
   D84       -3.12945   0.00002   0.00040   0.00000   0.00040  -3.12905
   D85        0.02211   0.00001   0.00009   0.00000   0.00009   0.02220
   D86       -0.00413   0.00000   0.00016   0.00000   0.00016  -0.00397
   D87        3.13731  -0.00001  -0.00039   0.00000  -0.00039   3.13692
   D88        3.12754   0.00002   0.00047   0.00000   0.00047   3.12802
   D89       -0.01420   0.00000  -0.00008   0.00000  -0.00008  -0.01427
   D90       -0.31362  -0.00001  -0.01996   0.00000  -0.01996  -0.33357
   D91        1.77785   0.00002  -0.01991   0.00000  -0.01991   1.75794
   D92       -2.42250   0.00001  -0.01973   0.00000  -0.01973  -2.44223
   D93        2.83823  -0.00003  -0.02028   0.00000  -0.02028   2.81795
   D94       -1.35348   0.00000  -0.02024   0.00000  -0.02024  -1.37372
   D95        0.72935   0.00000  -0.02006   0.00000  -0.02006   0.70930
         Item               Value     Threshold  Converged?
 Maximum Force            0.000555     0.000450     NO 
 RMS     Force            0.000089     0.000300     YES
 Maximum Displacement     0.040652     0.001800     NO 
 RMS     Displacement     0.010559     0.001200     NO 
 Predicted change in Energy=-1.731545D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.458572   -2.870295    2.220164
      2          6           0       -2.807752   -2.542843    2.299476
      3          6           0       -3.428737   -1.898931    1.236870
      4          6           0       -2.727014   -1.562578    0.078364
      5          6           0       -1.368582   -1.868767    0.044635
      6          6           0       -0.730572   -2.530889    1.085694
      7          1           0       -0.967186   -3.386226    3.037784
      8          1           0       -3.378414   -2.799022    3.185623
      9          1           0       -4.482326   -1.647185    1.280181
     10          1           0        0.322843   -2.773550    1.022628
     11         53           0       -0.151684   -1.317738   -1.639373
     12          6           0       -3.475393   -0.939927   -1.106242
     13          8           0       -2.906294   -1.069952   -2.218447
     14          8           0       -4.568228   -0.400052   -0.864333
     15          6           0        1.876867   -0.781745   -1.256115
     16          6           0        2.369952   -0.311866   -0.101402
     17          6           0        3.820812    0.065764   -0.123439
     18          6           0        4.252800    1.307746    0.354968
     19          6           0        4.769979   -0.812174   -0.654800
     20          6           0        5.592280    1.668893    0.281898
     21          1           0        3.532140    1.999220    0.778565
     22          6           0        6.112449   -0.452764   -0.722486
     23          1           0        4.449593   -1.785344   -1.010322
     24          6           0        6.528508    0.789755   -0.256964
     25          1           0        5.906423    2.641123    0.646791
     26          1           0        6.834648   -1.149855   -1.134253
     27          1           0        7.575110    1.070316   -0.306905
     28          6           0        0.027897    1.797401    0.147624
     29          6           0        0.148864    0.904790    1.211039
     30          6           0       -0.902231    0.777083    2.117559
     31          6           0       -2.058027    1.531526    1.956510
     32          6           0       -2.203046    2.414148    0.886449
     33          6           0       -1.140991    2.529925   -0.012859
     34          1           0        0.835392    1.906308   -0.568190
     35          1           0       -0.832161    0.072226    2.939335
     36          1           0       -2.870868    1.410734    2.666152
     37          1           0       -1.227719    3.206356   -0.858051
     38         16           0        1.619350   -0.051275    1.519986
     39          6           0       -3.455960    3.227945    0.707927
     40          1           0       -4.288654    2.801568    1.271794
     41          1           0       -3.306092    4.254652    1.058862
     42          1           0       -3.745048    3.281053   -0.344903
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390612   0.000000
     3  C    2.406650   1.389020   0.000000
     4  C    2.811828   2.429152   1.395594   0.000000
     5  C    2.396681   2.758604   2.380456   1.392921   0.000000
     6  C    1.390038   2.405845   2.775305   2.436826   1.388979
     7  H    1.084503   2.155012   3.393313   3.896261   3.379754
     8  H    2.150112   1.084683   2.147169   3.407077   3.843254
     9  H    3.394503   2.155310   1.084113   2.129000   3.357242
    10  H    2.148695   3.388833   3.858135   3.414633   2.153142
    11  I    4.360553   4.906130   4.398821   3.105300   2.149502
    12  C    4.342680   3.822827   2.532200   1.533316   2.574086
    13  O    5.003839   4.752973   3.591569   2.355878   2.850299
    14  O    5.028537   4.207199   2.821371   2.372807   3.636081
    15  C    5.250877   6.139166   5.967622   4.856568   3.661490
    16  C    5.156823   6.127814   6.159102   5.251253   4.052395
    17  C    6.479569   7.524175   7.633244   6.750277   5.540800
    18  C    7.318111   8.274029   8.370575   7.552024   6.464246
    19  C    7.162132   8.315346   8.484008   7.570042   6.267976
    20  C    8.606719   9.610925   9.747824   8.927176   7.811845
    21  H    7.120224   7.945926   7.991209   7.235585   6.286259
    22  C    8.474905   9.647315   9.847066   8.944784   7.652409
    23  H    6.820526   8.012343   8.193342   7.262132   5.913633
    24  C    9.128285  10.237547  10.421483   9.555659   8.338030
    25  H    9.332437  10.273350  10.397378   9.619274   8.580640
    26  H    9.109859  10.329898  10.560322   9.647081   8.318629
    27  H   10.174572  11.298318  11.501492  10.640222   9.420797
    28  C    5.319061   5.613297   5.176644   4.345549   3.924481
    29  C    4.225335   4.670381   4.545409   3.954938   3.369831
    30  C    3.690990   3.832233   3.784163   3.600300   3.393379
    31  C    4.450269   4.156946   3.763610   3.680823   3.961388
    32  C    5.500761   5.189805   4.497528   4.091686   4.443911
    33  C    5.852318   5.818759   5.139101   4.390031   4.404951
    34  H    5.987748   6.425804   5.993402   5.014173   4.414096
    35  H    3.093223   3.339307   3.677778   3.801080   3.526257
    36  H    4.529978   3.971047   3.648006   3.944354   4.459186
    37  H    6.815745   6.746834   5.941138   5.086009   5.156700
    38  S    4.232106   5.139528   5.383044   4.822156   3.795744
    39  C    6.592795   6.021229   5.154161   4.886392   5.547394
    40  H    6.409274   5.640207   4.778636   4.786310   5.643117
    41  H    7.451633   6.927728   6.157379   5.927637   6.502220
    42  H    7.046036   6.464444   5.425338   4.967526   5.685067
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144352   0.000000
     8  H    3.390083   2.486098   0.000000
     9  H    3.859328   4.297632   2.485168   0.000000
    10  H    1.082841   2.469898   4.287015   4.942133   0.000000
    11  I    3.038558   5.178753   5.990540   5.233239   3.070964
    12  C    3.856136   5.426641   4.678220   2.684985   4.724496
    13  O    4.217280   6.062444   5.693553   3.880396   4.882022
    14  O    4.803194   6.091901   4.855189   2.482270   5.754711
    15  C    3.916926   5.771441   7.170524   6.900806   3.402198
    16  C    3.993308   5.517488   7.073485   7.116570   3.393227
    17  C    5.377704   6.695856   8.425303   8.593395   4.648759
    18  C    6.332699   7.515260   9.116664   9.267689   5.705025
    19  C    6.019913   7.292186   9.224571   9.489285   5.141768
    20  C    7.633001   8.727871  10.433945  10.653198   6.931879
    21  H    6.227915   7.372315   8.750589   8.819272   5.756604
    22  C    7.376656   8.536162  10.528757  10.848344   6.476960
    23  H    5.637662   6.949208   8.939306   9.221967   4.705264
    24  C    8.094668   9.191280  11.085027  11.381563   7.269442
    25  H    8.425677   9.449459  11.056628  11.256858   7.786931
    26  H    8.004247   9.125561  11.211053  11.582346   7.049265
    27  H    9.159277  10.198948  12.130508  12.461357   8.314947
    28  C    4.493255   6.017741   6.477615   5.787052   4.663285
    29  C    3.548663   4.795351   5.482599   5.288221   3.687269
    30  C    3.469422   4.264291   4.478924   4.404016   3.912375
    31  C    4.361614   5.152027   4.691246   4.054486   5.007430
    32  C    5.163455   6.308719   5.817631   4.673818   5.771557
    33  C    5.194910   6.658639   6.605605   5.503155   5.598383
    34  H    4.987613   6.653063   7.347611   6.657470   4.969354
    35  H    3.197266   3.462487   3.845533   4.362668   3.620254
    36  H    4.755535   5.174258   4.271943   3.724055   5.514454
    37  H    6.077933   7.662085   7.552572   6.222649   6.457590
    38  S    3.443722   4.485061   5.941557   6.311488   3.055990
    39  C    6.382367   7.441068   6.516849   5.014758   7.099038
    40  H    6.413242   7.241524   5.988145   4.452975   7.239470
    41  H    7.257933   8.232232   7.367677   6.021976   7.909874
    42  H    6.701667   7.975695   7.040337   5.241375   7.421328
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387331   0.000000
    13  O    2.825703   1.256097   0.000000
    14  O    4.576974   1.242688   2.245978   0.000000
    15  C    2.132885   5.356694   4.887512   6.468264   0.000000
    16  C    3.120222   5.964246   5.735447   6.980558   1.340627
    17  C    4.471338   7.430473   7.136726   8.434566   2.404193
    18  C    5.501822   8.179984   7.970479   9.067183   3.550580
    19  C    5.044576   8.258709   7.838151   9.349645   2.955097
    20  C    6.753101   9.537063   9.272473  10.432176   4.709076
    21  H    5.515360   7.829215   7.736622   8.606485   3.822776
    22  C    6.389697   9.607878   9.162781  10.681749   4.281722
    23  H    4.667560   7.970529   7.488687   9.124771   2.772462
    24  C    7.139857  10.187793   9.814348  11.176855   5.010557
    25  H    7.589452  10.193896   9.982266  11.011382   5.619110
    26  H    7.006581  10.312216   9.801419  11.430689   4.972921
    27  H    8.196440  11.260268  10.867133  12.244728   6.066391
    28  C    3.595789   4.619328   4.735978   5.193960   3.470039
    29  C    3.626956   4.680600   4.999497   5.316083   3.452136
    30  C    4.366479   4.467906   5.121402   4.869996   4.640583
    31  C    4.968181   4.182997   4.991744   4.241375   5.581718
    32  C    4.951246   4.103597   4.719522   4.071737   5.608030
    33  C    4.292876   4.322591   4.576027   4.588651   4.649765
    34  H    3.537828   5.193594   5.057833   5.882695   2.963704
    35  H    4.833179   4.937391   5.675325   5.352489   5.066547
    36  H    5.777203   4.485757   5.478537   4.315588   6.536982
    37  H    4.715479   4.722849   4.791148   4.915812   5.069700
    38  S    3.836931   5.800274   5.957771   6.640236   2.882124
    39  C    6.090262   4.545630   5.228548   4.107493   6.955151
    40  H    6.523657   4.507243   5.392714   3.858960   7.565984
    41  H    6.948546   5.630275   6.265142   5.192103   7.588642
    42  H    5.978026   4.297561   4.810917   3.807620   6.995896
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499361   0.000000
    18  C    2.525180   1.399288   0.000000
    19  C    2.513301   1.397868   2.404406   0.000000
    20  C    3.801805   2.423308   1.389235   2.776558   0.000000
    21  H    2.732424   2.152951   1.084860   3.389796   2.144754
    22  C    3.796298   2.424733   2.778237   1.391396   2.404327
    23  H    2.705953   2.146748   3.386732   1.084483   3.860999
    24  C    4.304806   2.805996   2.412805   2.411820   1.392760
    25  H    4.667607   3.402279   2.144183   3.861463   1.084926
    26  H    4.658596   3.403334   3.863098   2.146337   3.390325
    27  H    5.389464   3.890699   3.395909   3.396110   2.153276
    28  C    3.161684   4.178306   4.258234   5.471846   5.567485
    29  C    2.852365   3.995998   4.211593   5.271055   5.574758
    30  C    4.100828   5.275907   5.473818   6.510429   6.807617
    31  C    5.219205   6.405887   6.514718   7.676818   7.832649
    32  C    5.414732   6.543825   6.571495   7.836305   7.854170
    33  C    4.517781   5.541102   5.542743   6.820651   6.794497
    34  H    2.737346   3.535271   3.590150   4.783160   4.838078
    35  H    4.432509   5.570528   5.836291   6.714457   7.133355
    36  H    6.171945   7.373557   7.489915   8.622794   8.796373
    37  H    5.088580   5.990880   5.925557   7.222345   7.083478
    38  S    1.805605   2.749724   3.184221   3.903219   4.502889
    39  C    6.864877   7.977592   7.952152   9.265293   9.191452
    40  H    7.477712   8.671490   8.719433   9.941314   9.994784
    41  H    7.376773   8.350891   8.143499   9.686707   9.298970
    42  H    7.096590   8.223708   8.267365   9.452842   9.496190
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863079   0.000000
    23  H    4.285413   2.150281   0.000000
    24  C    3.393133   1.390565   3.394197   0.000000
    25  H    2.463051   3.389617   4.945906   2.152052   0.000000
    26  H    4.947940   1.084923   2.471374   2.150685   4.290132
    27  H    4.287974   2.152175   4.291672   1.084704   2.482235
    28  C    3.566305   6.545388   5.807607   6.590674   5.959706
    29  C    3.582089   6.414501   5.537828   6.547376   6.040091
    30  C    4.790634   7.667081   6.707585   7.800924   7.210796
    31  C    5.732037   8.824461   7.883707   8.898218   8.147332
    32  C    5.751188   8.941774   8.092656   8.954669   8.116183
    33  C    4.769293   7.874795   7.132399   7.868227   7.079092
    34  H    3.015764   5.782419   5.185193   5.809917   5.266069
    35  H    5.237304   7.868428   6.851809   8.056713   7.567265
    36  H    6.701329   9.780362   8.793210   9.862987   9.090242
    37  H    5.176094   8.202780   7.561225   8.146185   7.313003
    38  S    2.900518   5.037640   4.173695   5.288168   5.137166
    39  C    7.095653  10.351239   9.517522  10.323052   9.380954
    40  H    7.877300  11.079295  10.129402  11.108353  10.215476
    41  H    7.206036  10.679040  10.045583  10.509818   9.361822
    42  H    7.474138  10.547711   9.657293  10.571672   9.723366
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482327   0.000000
    28  C    7.527375   7.595767   0.000000
    29  C    7.377104   7.581601   1.393643   0.000000
    30  C    8.610847   8.822094   2.405584   1.393876   0.000000
    31  C    9.788886   9.906215   2.773777   2.412238   1.389599
    32  C    9.922967   9.941947   2.429681   2.813361   2.426465
    33  C    8.854893   8.842361   1.388757   2.408882   2.769141
    34  H    6.756599   6.796393   1.084572   2.154069   3.392305
    35  H    8.767415   9.067330   3.392578   2.154665   1.084919
    36  H   10.732975  10.866159   3.859448   3.390003   2.139626
    37  H    9.168131   9.075033   2.138482   3.387229   3.855070
    38  S    5.954091   6.329817   2.798875   1.780965   2.720596
    39  C   11.333815  11.285821   3.807579   4.317977   3.809897
    40  H   12.047019  12.092908   4.572169   4.826285   4.035061
    41  H   11.698421  11.419539   4.240746   4.814713   4.358082
    42  H   11.497216  11.534070   4.083983   4.819765   4.518318
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394662   0.000000
    33  C    2.390850   1.396466   0.000000
    34  H    3.858295   3.406755   2.145549   0.000000
    35  H    2.144354   3.402686   3.853714   4.295034   0.000000
    36  H    1.085769   2.149457   3.379668   4.943978   2.454091
    37  H    3.378789   2.149915   1.086016   2.455722   4.939573
    38  S    4.027271   4.592427   4.078197   2.967692   2.835438
    39  C    2.528045   1.504636   2.523063   4.668072   4.671410
    40  H    2.656603   2.156002   3.410558   5.517506   4.709283
    41  H    3.127116   2.152648   2.968321   5.031293   5.210490
    42  H    3.347146   2.155347   2.730487   4.787505   5.437620
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283013   0.000000
    38  S    4.859344   4.936904   0.000000
    39  C    2.734818   2.723565   6.096843   0.000000
    40  H    2.426678   3.750922   6.565426   1.092302   0.000000
    41  H    3.295553   3.015479   6.558477   1.095328   1.766981
    42  H    3.650854   2.570183   6.584754   1.093089   1.771757
                   41         42
    41  H    0.000000
    42  H    1.763841   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.918787   -1.044523    3.059185
      2          6           0       -3.229032   -0.630468    2.845595
      3          6           0       -3.725348   -0.539454    1.551468
      4          6           0       -2.934815   -0.851363    0.444466
      5          6           0       -1.615483   -1.225470    0.688668
      6          6           0       -1.103052   -1.343917    1.974222
      7          1           0       -1.525540   -1.133339    4.065969
      8          1           0       -3.867284   -0.388671    3.688629
      9          1           0       -4.748001   -0.228563    1.370275
     10          1           0       -0.078632   -1.656394    2.133802
     11         53           0       -0.264368   -1.637724   -0.931483
     12          6           0       -3.553706   -0.829302   -0.958226
     13          8           0       -2.945599   -1.517363   -1.815288
     14          8           0       -4.595525   -0.168333   -1.106575
     15          6           0        1.786807   -1.119706   -0.660308
     16          6           0        2.266872   -0.185014    0.172261
     17          6           0        3.748306    0.037595    0.109967
     18          6           0        4.281942    1.324379   -0.022052
     19          6           0        4.627021   -1.048720    0.152555
     20          6           0        5.653614    1.515383   -0.131620
     21          1           0        3.616333    2.180639   -0.048607
     22          6           0        6.001212   -0.856834    0.048803
     23          1           0        4.225889   -2.048868    0.274615
     24          6           0        6.519733    0.425261   -0.096239
     25          1           0        6.047974    2.519647   -0.245627
     26          1           0        6.667168   -1.712394    0.088520
     27          1           0        7.590958    0.576538   -0.174824
     28          6           0        0.146492    1.933197   -0.834426
     29          6           0        0.120308    1.658648    0.531654
     30          6           0       -0.982885    2.054456    1.286102
     31          6           0       -2.044610    2.712590    0.677345
     32          6           0       -2.043017    2.976810   -0.692059
     33          6           0       -0.930540    2.573332   -1.433488
     34          1           0        0.996110    1.629196   -1.436115
     35          1           0       -1.027934    1.830685    2.346737
     36          1           0       -2.900460    3.003589    1.278790
     37          1           0       -0.903798    2.762087   -2.502641
     38         16           0        1.466238    0.874835    1.395337
     39          6           0       -3.194176    3.684816   -1.353489
     40          1           0       -4.094045    3.639912   -0.735960
     41          1           0       -2.956641    4.740858   -1.521105
     42          1           0       -3.422548    3.242465   -2.326636
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2627323           0.1131700           0.1011962
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3361.1499224527 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3361.1129104914 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3361.1074964318 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.19D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  9.00D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999994    0.003508    0.000215    0.000017 Ang=   0.40 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37892748.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.24D-14 for   1752.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.77D-15 for   1904    291.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.27D-14 for   1752.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.17D-14 for   2865   2543.
 Error on total polarization charges =  0.06429
 SCF Done:  E(RwB97XD) =  -8316.25188072     A.U. after   14 cycles
            NFock= 14  Conv=0.53D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000014164   -0.000022509   -0.000004397
      2        6           0.000001440   -0.000006673   -0.000011384
      3        6          -0.000006552    0.000059502    0.000007820
      4        6          -0.000018651   -0.000074802    0.000032289
      5        6          -0.000045034    0.000033550    0.000017777
      6        6           0.000020645   -0.000034282    0.000053921
      7        1           0.000005899    0.000007830    0.000002177
      8        1           0.000001445    0.000004970    0.000003260
      9        1           0.000014703   -0.000004786    0.000011936
     10        1           0.000034326    0.000004535    0.000007158
     11       53           0.000022608   -0.000045839   -0.000077455
     12        6          -0.000007803    0.000065600    0.000120294
     13        8          -0.000015570   -0.000007431   -0.000047792
     14        8           0.000000251   -0.000064538   -0.000091271
     15        6          -0.000009775   -0.000041334   -0.000039795
     16        6          -0.000002324   -0.000038496   -0.000043714
     17        6          -0.000021544    0.000040375    0.000018979
     18        6           0.000015528   -0.000006352    0.000005077
     19        6          -0.000001631    0.000013714   -0.000012496
     20        6           0.000008690    0.000006878    0.000008816
     21        1          -0.000001947   -0.000004815    0.000002998
     22        6           0.000002397    0.000003957   -0.000015793
     23        1           0.000021387   -0.000010397    0.000018595
     24        6          -0.000000110   -0.000010639    0.000005178
     25        1          -0.000001719    0.000005273   -0.000006235
     26        1          -0.000000549   -0.000004035    0.000000739
     27        1           0.000000837   -0.000001649   -0.000001196
     28        6           0.000045843   -0.000035628    0.000046240
     29        6           0.000008459   -0.000006425   -0.000030497
     30        6          -0.000054231    0.000063602   -0.000003522
     31        6           0.000013679   -0.000037026    0.000059332
     32        6           0.000023940    0.000045862   -0.000114356
     33        6          -0.000033239    0.000000712    0.000021285
     34        1          -0.000017930    0.000027764    0.000024831
     35        1           0.000020747    0.000023211   -0.000034752
     36        1          -0.000013518   -0.000002006   -0.000001345
     37        1           0.000005002   -0.000014027   -0.000006809
     38       16           0.000018407    0.000045208    0.000045474
     39        6          -0.000005656    0.000012238    0.000011106
     40        1          -0.000002747    0.000010096    0.000007828
     41        1          -0.000009613    0.000003425    0.000002068
     42        1          -0.000001927   -0.000004610    0.000007633
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000120294 RMS     0.000030957

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000387261 RMS     0.000060654
 Search for a local minimum.
 Step number  86 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70   71
                                                     72   73   74   75   76
                                                     77   78   79   80   81
                                                     82   83   84   85   86
 DE= -8.61D-06 DEPred=-1.73D-06 R= 4.97D+00
 TightC=F SS=  1.41D+00  RLast= 5.66D-02 DXNew= 1.1892D-01 1.6965D-01
 Trust test= 4.97D+00 RLast= 5.66D-02 DXMaxT set to 1.19D-01
 ITU=  1  0 -1  1  1  1 -1  1 -1  1 -1 -1  1  1 -1 -1  0  0  0 -1
 ITU= -1 -1  1 -1 -1  1  1 -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1
 ITU= -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1
 ITU=  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1
 ITU=  0 -1  1  0  1  0
     Eigenvalues ---    0.00013   0.00354   0.00488   0.00687   0.01172
     Eigenvalues ---    0.01605   0.01630   0.01675   0.01715   0.01752
     Eigenvalues ---    0.01776   0.01849   0.01867   0.02039   0.02153
     Eigenvalues ---    0.02190   0.02231   0.02288   0.02371   0.02416
     Eigenvalues ---    0.02434   0.02523   0.02547   0.02627   0.02699
     Eigenvalues ---    0.02739   0.02804   0.02885   0.02901   0.02908
     Eigenvalues ---    0.02979   0.03105   0.03526   0.04983   0.05679
     Eigenvalues ---    0.05857   0.06859   0.10504   0.10551   0.10706
     Eigenvalues ---    0.11108   0.11177   0.11279   0.11584   0.11640
     Eigenvalues ---    0.11810   0.11907   0.12152   0.12227   0.12248
     Eigenvalues ---    0.12360   0.12463   0.12606   0.12746   0.13466
     Eigenvalues ---    0.14139   0.15672   0.16632   0.16963   0.18395
     Eigenvalues ---    0.18627   0.18819   0.18960   0.19073   0.19354
     Eigenvalues ---    0.19380   0.19481   0.19498   0.20024   0.20634
     Eigenvalues ---    0.20960   0.21605   0.23320   0.24148   0.25720
     Eigenvalues ---    0.27233   0.28380   0.29232   0.30695   0.32434
     Eigenvalues ---    0.32940   0.33507   0.33859   0.34321   0.34789
     Eigenvalues ---    0.35779   0.36043   0.36074   0.36111   0.36140
     Eigenvalues ---    0.36228   0.36254   0.36283   0.36341   0.36444
     Eigenvalues ---    0.36513   0.36610   0.37189   0.39571   0.41871
     Eigenvalues ---    0.42239   0.42291   0.42554   0.43090   0.43566
     Eigenvalues ---    0.46769   0.47498   0.47770   0.47826   0.48016
     Eigenvalues ---    0.48051   0.50611   0.51719   0.51764   0.53201
     Eigenvalues ---    0.55901   0.59566   0.78446   0.83579   2.58453
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    86   85   84   83   82   81   80   79   78   77
 RFO step:  Lambda=-1.74118719D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 RFO-DIIS uses    5 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.55419    0.00000    0.00000    0.00000    0.44581
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00251842 RMS(Int)=  0.00000199
 Iteration  2 RMS(Cart)=  0.00000254 RMS(Int)=  0.00000003
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62788   0.00001  -0.00002   0.00000  -0.00002   2.62785
    R2        2.62679  -0.00001   0.00002   0.00000   0.00002   2.62681
    R3        2.04941  -0.00000   0.00001   0.00000   0.00001   2.04942
    R4        2.62487   0.00000   0.00003   0.00000   0.00003   2.62490
    R5        2.04975  -0.00000   0.00000   0.00000   0.00000   2.04976
    R6        2.63729  -0.00002   0.00001   0.00000   0.00001   2.63731
    R7        2.04868  -0.00001   0.00003   0.00000   0.00003   2.04871
    R8        2.63224   0.00002   0.00005   0.00000   0.00005   2.63229
    R9        2.89755   0.00004  -0.00000   0.00000  -0.00000   2.89755
   R10        2.62479   0.00006  -0.00012   0.00000  -0.00012   2.62467
   R11        4.06197   0.00006  -0.00037   0.00000  -0.00037   4.06160
   R12        2.04627   0.00003  -0.00004   0.00000  -0.00004   2.04623
   R13        4.03057   0.00004   0.00014   0.00000   0.00014   4.03071
   R14        2.37368   0.00004  -0.00006   0.00000  -0.00006   2.37362
   R15        2.34834  -0.00004   0.00010   0.00000   0.00010   2.34844
   R16        2.53342   0.00012  -0.00006   0.00000  -0.00006   2.53336
   R17        2.83338   0.00003  -0.00005   0.00000  -0.00005   2.83333
   R18        3.41210   0.00010  -0.00021   0.00000  -0.00021   3.41189
   R19        2.64427   0.00001  -0.00001   0.00000  -0.00001   2.64426
   R20        2.64159   0.00002  -0.00008   0.00000  -0.00008   2.64151
   R21        2.62527   0.00001  -0.00003   0.00000  -0.00003   2.62524
   R22        2.05009  -0.00000   0.00003   0.00000   0.00003   2.05012
   R23        2.62936  -0.00000   0.00003   0.00000   0.00003   2.62939
   R24        2.04938  -0.00000   0.00001   0.00000   0.00001   2.04939
   R25        2.63193   0.00000   0.00003   0.00000   0.00003   2.63196
   R26        2.05021   0.00000  -0.00000   0.00000  -0.00000   2.05021
   R27        2.62779  -0.00001  -0.00000   0.00000  -0.00000   2.62778
   R28        2.05021   0.00000  -0.00000   0.00000  -0.00000   2.05021
   R29        2.04979   0.00000   0.00000   0.00000   0.00000   2.04979
   R30        2.63360  -0.00004   0.00002   0.00000   0.00002   2.63362
   R31        2.62437   0.00004   0.00001   0.00000   0.00001   2.62438
   R32        2.04954  -0.00003  -0.00001   0.00000  -0.00001   2.04954
   R33        2.63404   0.00001   0.00004   0.00000   0.00004   2.63408
   R34        3.36554   0.00005  -0.00002   0.00000  -0.00002   3.36552
   R35        2.62596  -0.00002   0.00001   0.00000   0.00001   2.62597
   R36        2.05020  -0.00004   0.00008   0.00000   0.00008   2.05028
   R37        2.63553   0.00004  -0.00007   0.00000  -0.00007   2.63546
   R38        2.05181   0.00001  -0.00001   0.00000  -0.00001   2.05180
   R39        2.63894  -0.00002  -0.00004   0.00000  -0.00004   2.63889
   R40        2.84335   0.00002  -0.00001   0.00000  -0.00001   2.84334
   R41        2.05227  -0.00001   0.00001   0.00000   0.00001   2.05228
   R42        2.06415   0.00000   0.00001   0.00000   0.00001   2.06416
   R43        2.06987   0.00001   0.00002   0.00000   0.00002   2.06989
   R44        2.06564  -0.00001  -0.00003   0.00000  -0.00003   2.06561
    A1        2.09114   0.00000  -0.00003   0.00000  -0.00003   2.09110
    A2        2.10438   0.00000  -0.00004   0.00000  -0.00004   2.10434
    A3        2.08766  -0.00001   0.00007   0.00000   0.00007   2.08774
    A4        2.09356   0.00002  -0.00003   0.00000  -0.00003   2.09353
    A5        2.09603  -0.00001   0.00001   0.00000   0.00001   2.09604
    A6        2.09354  -0.00001   0.00002   0.00000   0.00002   2.09356
    A7        2.11996  -0.00001   0.00004   0.00000   0.00004   2.12000
    A8        2.10780  -0.00000  -0.00004   0.00000  -0.00004   2.10776
    A9        2.05540   0.00001   0.00001   0.00000   0.00001   2.05540
   A10        2.04596   0.00001  -0.00002   0.00000  -0.00002   2.04595
   A11        2.08724   0.00002  -0.00005   0.00000  -0.00005   2.08719
   A12        2.14904  -0.00003   0.00004   0.00000   0.00004   2.14908
   A13        2.13483  -0.00000  -0.00004   0.00000  -0.00004   2.13479
   A14        2.11149   0.00001   0.00004   0.00000   0.00004   2.11153
   A15        2.03684  -0.00001  -0.00000   0.00000  -0.00000   2.03684
   A16        2.08006  -0.00002   0.00009   0.00000   0.00009   2.08016
   A17        2.09706   0.00001   0.00008   0.00000   0.00008   2.09714
   A18        2.10601   0.00001  -0.00018   0.00000  -0.00018   2.10584
   A19        2.05114   0.00009   0.00036   0.00000   0.00036   2.05150
   A20        2.00524  -0.00001  -0.00007   0.00000  -0.00007   2.00517
   A21        2.04345   0.00009  -0.00009   0.00000  -0.00009   2.04335
   A22        2.23416  -0.00009   0.00017   0.00000   0.00017   2.23433
   A23        2.20515   0.00039   0.00020   0.00000   0.00020   2.20535
   A24        2.01697  -0.00007  -0.00021   0.00000  -0.00021   2.01676
   A25        2.30653   0.00029  -0.00007   0.00000  -0.00007   2.30646
   A26        1.95963  -0.00022   0.00029   0.00000   0.00029   1.95992
   A27        2.11444   0.00001  -0.00018   0.00000  -0.00018   2.11426
   A28        2.09954   0.00001   0.00005   0.00000   0.00005   2.09959
   A29        2.06893  -0.00002   0.00013   0.00000   0.00013   2.06906
   A30        2.10647   0.00001  -0.00008   0.00000  -0.00008   2.10639
   A31        2.08765  -0.00001   0.00002   0.00000   0.00002   2.08767
   A32        2.08902  -0.00000   0.00005   0.00000   0.00005   2.08908
   A33        2.10760   0.00001  -0.00006   0.00000  -0.00006   2.10754
   A34        2.08014   0.00001  -0.00011   0.00000  -0.00011   2.08003
   A35        2.09542  -0.00002   0.00017   0.00000   0.00017   2.09559
   A36        2.09948  -0.00000  -0.00000   0.00000  -0.00000   2.09947
   A37        2.08800   0.00000   0.00004   0.00000   0.00004   2.08804
   A38        2.09571   0.00000  -0.00004   0.00000  -0.00004   2.09567
   A39        2.09810   0.00000  -0.00002   0.00000  -0.00002   2.09808
   A40        2.08835  -0.00000   0.00004   0.00000   0.00004   2.08839
   A41        2.09672   0.00000  -0.00002   0.00000  -0.00002   2.09670
   A42        2.08566  -0.00000   0.00004   0.00000   0.00004   2.08570
   A43        2.09803   0.00000  -0.00003   0.00000  -0.00003   2.09800
   A44        2.09948  -0.00000  -0.00001   0.00000  -0.00001   2.09947
   A45        2.09332   0.00002   0.00000   0.00000   0.00000   2.09332
   A46        2.09821   0.00001   0.00005   0.00000   0.00005   2.09826
   A47        2.09142  -0.00002  -0.00005   0.00000  -0.00005   2.09137
   A48        2.08229  -0.00004   0.00004   0.00000   0.00004   2.08234
   A49        2.15060   0.00003   0.00003   0.00000   0.00003   2.15064
   A50        2.04949   0.00001  -0.00003   0.00000  -0.00003   2.04945
   A51        2.09681   0.00005  -0.00011   0.00000  -0.00011   2.09670
   A52        2.09837  -0.00005   0.00020   0.00000   0.00020   2.09857
   A53        2.08775   0.00000  -0.00010   0.00000  -0.00010   2.08765
   A54        2.11648  -0.00001   0.00008   0.00000   0.00008   2.11655
   A55        2.07890   0.00001  -0.00007   0.00000  -0.00007   2.07883
   A56        2.08751   0.00000  -0.00001   0.00000  -0.00001   2.08751
   A57        2.05725  -0.00003   0.00002   0.00000   0.00002   2.05727
   A58        2.11754  -0.00005   0.00003   0.00000   0.00003   2.11757
   A59        2.10836   0.00008  -0.00005   0.00000  -0.00005   2.10831
   A60        2.11996   0.00001  -0.00004   0.00000  -0.00004   2.11992
   A61        2.07794  -0.00002   0.00004   0.00000   0.00004   2.07799
   A62        2.08528   0.00000  -0.00001   0.00000  -0.00001   2.08527
   A63        1.83894   0.00033  -0.00007   0.00000  -0.00007   1.83886
   A64        1.94166   0.00000   0.00008   0.00000   0.00008   1.94174
   A65        1.93374   0.00000  -0.00002   0.00000  -0.00002   1.93372
   A66        1.93990   0.00001  -0.00013   0.00000  -0.00013   1.93977
   A67        1.88053  -0.00001  -0.00003   0.00000  -0.00003   1.88050
   A68        1.89079   0.00000  -0.00002   0.00000  -0.00002   1.89077
   A69        1.87469   0.00000   0.00011   0.00000   0.00011   1.87480
    D1        0.01927   0.00001  -0.00018   0.00000  -0.00018   0.01909
    D2       -3.13374   0.00000  -0.00026   0.00000  -0.00026  -3.13400
    D3       -3.12563   0.00000   0.00009   0.00000   0.00009  -3.12554
    D4        0.00454  -0.00000   0.00002   0.00000   0.00002   0.00456
    D5       -0.00190  -0.00001   0.00052   0.00000   0.00052  -0.00138
    D6        3.12990  -0.00000   0.00052   0.00000   0.00052   3.13042
    D7       -3.14021  -0.00000   0.00025   0.00000   0.00025  -3.13996
    D8       -0.00842   0.00000   0.00025   0.00000   0.00025  -0.00816
    D9       -0.00396   0.00001  -0.00043   0.00000  -0.00043  -0.00440
   D10        3.12987  -0.00001  -0.00004   0.00000  -0.00004   3.12984
   D11       -3.13415   0.00001  -0.00036   0.00000  -0.00036  -3.13451
   D12       -0.00032  -0.00001   0.00004   0.00000   0.00004  -0.00028
   D13       -0.02782  -0.00002   0.00068   0.00000   0.00068  -0.02714
   D14        3.06838  -0.00004   0.00019   0.00000   0.00019   3.06857
   D15        3.12131  -0.00000   0.00029   0.00000   0.00029   3.12160
   D16       -0.06568  -0.00002  -0.00020   0.00000  -0.00020  -0.06588
   D17        0.04607   0.00002  -0.00033   0.00000  -0.00033   0.04573
   D18       -3.08872  -0.00002  -0.00024   0.00000  -0.00024  -3.08897
   D19       -3.04839   0.00004   0.00018   0.00000   0.00018  -3.04821
   D20        0.10000  -0.00000   0.00027   0.00000   0.00027   0.10027
   D21       -2.75318   0.00002   0.00130   0.00000   0.00130  -2.75188
   D22        0.36274  -0.00006   0.00146   0.00000   0.00146   0.36420
   D23        0.34021   0.00001   0.00077   0.00000   0.00077   0.34099
   D24       -2.82705  -0.00008   0.00094   0.00000   0.00094  -2.82612
   D25       -0.03184  -0.00001  -0.00026   0.00000  -0.00026  -0.03210
   D26        3.11960  -0.00001  -0.00026   0.00000  -0.00026   3.11934
   D27        3.10323   0.00003  -0.00035   0.00000  -0.00035   3.10288
   D28       -0.02852   0.00003  -0.00035   0.00000  -0.00035  -0.02887
   D29        2.54760   0.00009  -0.00050   0.00000  -0.00050   2.54710
   D30       -0.58756   0.00006  -0.00042   0.00000  -0.00042  -0.58797
   D31       -0.42561  -0.00009   0.00159   0.00000   0.00159  -0.42402
   D32       -3.08002  -0.00020   0.00010   0.00000   0.00010  -3.07992
   D33        0.07350  -0.00017  -0.00001   0.00000  -0.00001   0.07349
   D34        2.26834   0.00004  -0.00258   0.00000  -0.00258   2.26576
   D35       -0.84760   0.00003  -0.00226   0.00000  -0.00226  -0.84986
   D36       -0.88281   0.00001  -0.00248   0.00000  -0.00248  -0.88530
   D37        2.28444   0.00000  -0.00217   0.00000  -0.00217   2.28227
   D38       -0.90286  -0.00027  -0.00053   0.00000  -0.00053  -0.90338
   D39        2.25037  -0.00023  -0.00064   0.00000  -0.00064   2.24973
   D40       -3.09719  -0.00001   0.00037   0.00000   0.00037  -3.09683
   D41        0.03410  -0.00000   0.00022   0.00000   0.00022   0.03432
   D42        0.01918   0.00000   0.00006   0.00000   0.00006   0.01924
   D43       -3.13271   0.00001  -0.00009   0.00000  -0.00009  -3.13280
   D44        3.10244   0.00001  -0.00019   0.00000  -0.00019   3.10225
   D45       -0.04619  -0.00000   0.00016   0.00000   0.00016  -0.04603
   D46       -0.01415  -0.00001   0.00011   0.00000   0.00011  -0.01404
   D47        3.12040  -0.00001   0.00047   0.00000   0.00047   3.12087
   D48       -0.01266   0.00000  -0.00010   0.00000  -0.00010  -0.01276
   D49        3.12839   0.00000  -0.00009   0.00000  -0.00009   3.12830
   D50        3.13924  -0.00001   0.00005   0.00000   0.00005   3.13929
   D51       -0.00290  -0.00001   0.00006   0.00000   0.00006  -0.00284
   D52        0.00256   0.00001  -0.00025   0.00000  -0.00025   0.00231
   D53        3.13681  -0.00000   0.00003   0.00000   0.00003   3.13684
   D54       -3.13192   0.00002  -0.00061   0.00000  -0.00061  -3.13253
   D55        0.00232   0.00001  -0.00033   0.00000  -0.00033   0.00200
   D56        0.00071  -0.00000  -0.00004   0.00000  -0.00004   0.00068
   D57       -3.13399   0.00000  -0.00005   0.00000  -0.00005  -3.13404
   D58       -3.14033  -0.00000  -0.00005   0.00000  -0.00005  -3.14038
   D59        0.00814   0.00000  -0.00006   0.00000  -0.00006   0.00809
   D60        0.00430  -0.00000   0.00021   0.00000   0.00021   0.00451
   D61        3.13900  -0.00001   0.00022   0.00000   0.00022   3.13922
   D62       -3.12992   0.00000  -0.00007   0.00000  -0.00007  -3.12999
   D63        0.00479   0.00000  -0.00006   0.00000  -0.00006   0.00473
   D64       -0.02013  -0.00000   0.00023   0.00000   0.00023  -0.01990
   D65       -3.11760   0.00007  -0.00094   0.00000  -0.00094  -3.11854
   D66       -3.13829  -0.00003   0.00010   0.00000   0.00010  -3.13820
   D67        0.04742   0.00004  -0.00108   0.00000  -0.00108   0.04635
   D68        0.02091   0.00001  -0.00016   0.00000  -0.00016   0.02075
   D69       -3.11998  -0.00001  -0.00003   0.00000  -0.00003  -3.12001
   D70        3.13917   0.00004  -0.00003   0.00000  -0.00003   3.13914
   D71       -0.00173   0.00002   0.00011   0.00000   0.00011  -0.00162
   D72        0.00287   0.00000  -0.00018   0.00000  -0.00018   0.00269
   D73        3.12001   0.00002  -0.00057   0.00000  -0.00057   3.11944
   D74        3.10288  -0.00007   0.00092   0.00000   0.00092   3.10380
   D75       -0.06316  -0.00005   0.00054   0.00000   0.00054  -0.06263
   D76       -0.51554  -0.00008   0.00201   0.00000   0.00201  -0.51353
   D77        2.66940  -0.00000   0.00086   0.00000   0.00086   2.67026
   D78        0.01428  -0.00001   0.00007   0.00000   0.00007   0.01435
   D79        3.12981   0.00001  -0.00002   0.00000  -0.00002   3.12979
   D80       -3.10301  -0.00002   0.00045   0.00000   0.00045  -3.10256
   D81        0.01252  -0.00001   0.00036   0.00000   0.00036   0.01288
   D82       -0.01364   0.00001   0.00001   0.00000   0.00001  -0.01363
   D83        3.13760   0.00003  -0.00007   0.00000  -0.00007   3.13754
   D84       -3.12905  -0.00000   0.00010   0.00000   0.00010  -3.12895
   D85        0.02220   0.00001   0.00002   0.00000   0.00002   0.02222
   D86       -0.00397  -0.00001   0.00004   0.00000   0.00004  -0.00393
   D87        3.13692   0.00001  -0.00009   0.00000  -0.00009   3.13683
   D88        3.12802  -0.00003   0.00011   0.00000   0.00011   3.12813
   D89       -0.01427  -0.00001  -0.00002   0.00000  -0.00002  -0.01429
   D90       -0.33357   0.00000  -0.00475   0.00000  -0.00475  -0.33833
   D91        1.75794  -0.00001  -0.00474   0.00000  -0.00474   1.75320
   D92       -2.44223  -0.00001  -0.00470   0.00000  -0.00470  -2.44693
   D93        2.81795   0.00002  -0.00483   0.00000  -0.00483   2.81312
   D94       -1.37372   0.00000  -0.00482   0.00000  -0.00482  -1.37854
   D95        0.70930   0.00001  -0.00478   0.00000  -0.00478   0.70452
         Item               Value     Threshold  Converged?
 Maximum Force            0.000387     0.000450     YES
 RMS     Force            0.000061     0.000300     YES
 Maximum Displacement     0.009666     0.001800     NO 
 RMS     Displacement     0.002519     0.001200     NO 
 Predicted change in Energy=-1.259851D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.460498   -2.867820    2.220291
      2          6           0       -2.809663   -2.540120    2.298599
      3          6           0       -3.429935   -1.896919    1.235126
      4          6           0       -2.727403   -1.561083    0.076952
      5          6           0       -1.369038   -1.867796    0.044110
      6          6           0       -0.731903   -2.529552    1.085851
      7          1           0       -0.969694   -3.383277    3.038564
      8          1           0       -3.380880   -2.795603    3.184590
      9          1           0       -4.483538   -1.645023    1.277660
     10          1           0        0.321384   -2.772788    1.023244
     11         53           0       -0.151054   -1.318088   -1.639294
     12          6           0       -3.475027   -0.939020   -1.108439
     13          8           0       -2.905844   -1.070841   -2.220356
     14          8           0       -4.567332   -0.397691   -0.867120
     15          6           0        1.877405   -0.781662   -1.255741
     16          6           0        2.370606   -0.312379   -0.100870
     17          6           0        3.821316    0.065690   -0.123338
     18          6           0        4.252552    1.308774    0.352865
     19          6           0        4.770853   -0.812703   -0.653169
     20          6           0        5.591808    1.670535    0.279035
     21          1           0        3.531471    2.000615    0.775180
     22          6           0        6.113161   -0.452728   -0.721419
     23          1           0        4.450741   -1.786475   -1.007309
     24          6           0        6.528501    0.790914   -0.258265
     25          1           0        5.905470    2.643605    0.642098
     26          1           0        6.835756   -1.150112   -1.131992
     27          1           0        7.574929    1.072013   -0.308827
     28          6           0        0.028257    1.795367    0.148515
     29          6           0        0.149932    0.903570    1.212545
     30          6           0       -0.900771    0.776102    2.119584
     31          6           0       -2.056778    1.530212    1.958451
     32          6           0       -2.202457    2.412089    0.887913
     33          6           0       -1.140850    2.527556   -0.011926
     34          1           0        0.835384    1.904014   -0.567748
     35          1           0       -0.830519    0.071510    2.941626
     36          1           0       -2.869322    1.409625    2.668462
     37          1           0       -1.228165    3.203369   -0.857556
     38         16           0        1.620218   -0.053043    1.520695
     39          6           0       -3.455652    3.225423    0.709316
     40          1           0       -4.289288    2.796548    1.269898
     41          1           0       -3.307405    4.251094    1.063977
     42          1           0       -3.742371    3.281653   -0.343985
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390600   0.000000
     3  C    2.406633   1.389035   0.000000
     4  C    2.811852   2.429197   1.395602   0.000000
     5  C    2.396702   2.758649   2.380476   1.392949   0.000000
     6  C    1.390047   2.405818   2.775228   2.436767   1.388916
     7  H    1.084506   2.154982   3.393292   3.896290   3.379780
     8  H    2.150106   1.084684   2.147195   3.407123   3.843299
     9  H    3.394490   2.155313   1.084131   2.129027   3.357288
    10  H    2.148734   3.388824   3.858036   3.414499   2.152961
    11  I    4.360356   4.905972   4.398681   3.105176   2.149305
    12  C    4.342700   3.822844   2.532173   1.533315   2.574137
    13  O    5.003749   4.752788   3.591300   2.355802   2.850389
    14  O    5.028525   4.207277   2.821488   2.372781   3.636018
    15  C    5.251328   6.139553   5.967921   4.856730   3.661788
    16  C    5.157075   6.128252   6.159703   5.251722   4.052812
    17  C    6.480404   7.525019   7.633996   6.750720   5.541316
    18  C    7.319164   8.274947   8.371109   7.551952   6.464380
    19  C    7.163100   8.316317   8.484934   7.570798   6.268786
    20  C    8.608145   9.612127   9.748472   8.927120   7.812065
    21  H    7.121078   7.946638   7.991464   7.235103   6.286021
    22  C    8.476240   9.648549   9.848068   8.945469   7.653219
    23  H    6.821250   8.013144   8.194252   7.263069   5.914552
    24  C    9.129824  10.238879  10.422337   9.555942   8.338543
    25  H    9.334023  10.274656  10.397973   9.619007   8.580723
    26  H    9.111320  10.331273  10.561505   9.648028   8.319671
    27  H   10.176328  11.299820  11.502408  10.640491   9.421337
    28  C    5.315446   5.610089   5.174243   4.343332   3.922002
    29  C    4.222845   4.668803   4.545184   3.955142   3.369419
    30  C    3.688036   3.830567   3.784703   3.601578   3.393680
    31  C    4.445987   4.153328   3.762178   3.680473   3.960322
    32  C    5.495741   5.184892   4.493863   4.088926   4.441172
    33  C    5.847653   5.814189   5.135273   4.386572   4.401628
    34  H    5.984533   6.422822   5.990859   5.011585   4.411394
    35  H    3.091417   3.339327   3.680193   3.803931   3.527962
    36  H    4.525725   3.967473   3.647187   3.944765   4.458651
    37  H    6.810761   6.741670   5.936333   5.081439   5.152627
    38  S    4.231219   5.139507   5.383816   4.822902   3.795956
    39  C    6.587207   6.015364   5.149323   4.882711   5.544126
    40  H    6.402372   5.632720   4.771617   4.780329   5.637953
    41  H    7.444936   6.920449   6.151615   5.923851   6.499093
    42  H    7.042619   6.461133   5.422990   4.965827   5.683323
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144406   0.000000
     8  H    3.390069   2.486061   0.000000
     9  H    3.859269   4.297605   2.485170   0.000000
    10  H    1.082819   2.470040   4.287038   4.942051   0.000000
    11  I    3.038329   5.178564   5.990382   5.233156   3.070579
    12  C    3.856090   5.426667   4.678232   2.684958   4.724353
    13  O    4.217211   6.062366   5.693321   3.880067   4.881861
    14  O    4.803066   6.091887   4.855307   2.482527   5.754485
    15  C    3.917481   5.771952   7.170917   6.901095   3.402874
    16  C    3.993711   5.517614   7.073912   7.117274   3.393605
    17  C    5.378589   6.696773   8.426209   8.594180   4.649852
    18  C    6.333625   7.516660   9.117777   9.268195   5.706368
    19  C    6.020970   7.293190   9.225564   9.490238   5.142962
    20  C    7.634200   8.729796  10.435409  10.653769   6.933566
    21  H    6.228586   7.373580   8.751545   8.819497   5.757739
    22  C    7.377962   8.537706  10.530089  10.849328   6.478518
    23  H    5.638553   6.949819   8.940058   9.222930   4.706118
    24  C    8.096024   9.193252  11.086576  11.382349   7.271213
    25  H    8.426933   9.451680  11.058279  11.257343   7.788748
    26  H    8.005694   9.127191  11.212500  11.583514   7.050898
    27  H    9.160778  10.201236  12.132277  12.462177   8.316899
    28  C    4.490141   6.013871   6.474331   5.785114   4.660377
    29  C    3.546832   4.792178   5.480828   5.288536   3.685219
    30  C    3.467632   4.260248   4.476857   4.405327   3.910274
    31  C    4.358717   5.146919   4.687145   4.053981   5.004606
    32  C    5.159605   6.303274   5.812353   4.670695   5.768105
    33  C    5.191021   6.653776   6.600868   5.499728   5.594939
    34  H    4.984705   6.649755   7.344611   6.655233   4.966681
    35  H    3.196741   3.458948   3.844959   4.365756   3.618992
    36  H    4.752930   5.168895   4.267555   3.724366   5.511800
    37  H    6.073672   7.657053   7.547237   6.217999   6.453910
    38  S    3.443060   4.483529   5.941477   6.312630   3.054740
    39  C    6.378113   7.435072   6.510401   5.010070   7.095286
    40  H    6.407512   7.234509   5.980251   4.445823   7.234406
    41  H    7.253334   8.224810   7.359234   6.016074   7.905990
    42  H    6.699065   7.971868   7.036658   5.239389   7.418873
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387373   0.000000
    13  O    2.826240   1.256068   0.000000
    14  O    4.576777   1.242739   2.246090   0.000000
    15  C    2.132958   5.356770   4.888106   6.467850   0.000000
    16  C    3.120411   5.964839   5.736585   6.980645   1.340597
    17  C    4.471318   7.430779   7.137497   8.434295   2.403982
    18  C    5.500986   8.179454   7.970362   9.065911   3.549487
    19  C    5.045099   8.259404   7.839285   9.349850   2.955689
    20  C    6.752209   9.536371   9.272119  10.430693   4.708036
    21  H    5.514024   7.828185   7.736026   8.604628   3.821209
    22  C    6.389971   9.608310   9.163587  10.681628   4.281977
    23  H    4.668544   7.971587   7.490191   9.125459   2.773702
    24  C    7.139439  10.187544   9.814418  11.175911   5.010055
    25  H    7.588231  10.192807   9.981484  11.009396   5.617789
    26  H    7.007217  10.312971   9.802530  11.430954   4.973561
    27  H    8.195946  11.259892  10.867031  12.243619   6.065850
    28  C    3.594720   4.618420   4.736628   5.192345   3.468769
    29  C    3.627581   4.682140   5.002088   5.317036   3.452044
    30  C    4.367708   4.470858   5.125095   4.872562   4.640874
    31  C    4.968739   4.185015   4.994880   4.243059   5.581540
    32  C    4.950682   4.103022   4.720900   4.070337   5.607189
    33  C    4.291503   4.320633   4.576115   4.585761   4.648426
    34  H    3.535988   5.191804   5.057436   5.880204   2.961756
    35  H    4.835027   4.941419   5.679613   5.356349   5.067410
    36  H    5.778076   4.488652   5.482207   4.318561   6.537012
    37  H    4.713264   4.719187   4.789646   4.910984   5.067898
    38  S    3.837092   5.801622   5.959582   6.641251   2.881949
    39  C    6.089321   4.543918   5.229068   4.104624   6.954112
    40  H    6.520629   4.502663   5.390036   3.853222   7.563765
    41  H    6.948814   5.628923   6.266665   5.189196   7.588938
    42  H    5.977709   4.297668   4.812978   3.806811   6.994549
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499333   0.000000
    18  C    2.525022   1.399283   0.000000
    19  C    2.513273   1.397826   2.404456   0.000000
    20  C    3.801634   2.423237   1.389219   2.776589   0.000000
    21  H    2.732218   2.152970   1.084875   3.389839   2.144785
    22  C    3.796247   2.424668   2.778281   1.391413   2.404364
    23  H    2.705836   2.146648   3.386727   1.084489   3.861040
    24  C    4.304662   2.805888   2.412800   2.411818   1.392773
    25  H    4.667452   3.402240   2.144194   3.861495   1.084926
    26  H    4.658602   3.403294   3.863142   2.146379   3.390347
    27  H    5.389319   3.890592   3.395891   3.396111   2.153272
    28  C    3.160915   4.177676   4.257135   5.471466   5.566482
    29  C    2.852190   3.995708   4.211262   5.270616   5.574378
    30  C    4.100868   5.275745   5.473735   6.509975   6.807438
    31  C    5.218973   6.405518   6.514184   7.676351   7.832050
    32  C    5.414178   6.543245   6.570443   7.835896   7.853102
    33  C    4.517020   5.540423   5.541416   6.820320   6.793220
    34  H    2.736290   3.534505   3.588716   4.782862   4.836851
    35  H    4.432985   5.570781   5.836961   6.714145   7.133902
    36  H    6.171819   7.373259   7.489543   8.622312   8.795918
    37  H    5.087653   5.990105   5.923923   7.222107   7.081910
    38  S    1.805495   2.749868   3.185523   3.902470   4.503995
    39  C    6.864236   7.976934   7.950913   9.264891   9.190177
    40  H    7.476538   8.670674   8.718799   9.940374   9.994287
    41  H    7.377124   8.351405   8.143456   9.687563   9.299000
    42  H    7.095398   8.221950   8.264179   9.451684   9.492669
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863137   0.000000
    23  H    4.285367   2.150407   0.000000
    24  C    3.393166   1.390563   3.394273   0.000000
    25  H    2.463133   3.389631   4.945947   2.152042   0.000000
    26  H    4.947999   1.084923   2.471599   2.150671   4.290119
    27  H    4.287998   2.152169   4.291780   1.084705   2.482187
    28  C    3.564736   6.544981   5.807227   6.589960   5.958588
    29  C    3.581843   6.414036   5.537242   6.546916   6.039814
    30  C    4.790785   7.666588   6.706932   7.800543   7.210788
    31  C    5.731486   8.823926   7.883143   8.897607   8.146768
    32  C    5.749778   8.941288   8.092271   8.953857   8.114956
    33  C    4.767367   7.874399   7.132148   7.867373   7.077560
    34  H    3.013582   5.782109   5.184952   5.809162   5.264647
    35  H    5.238500   7.868127   6.851124   8.056799   7.568160
    36  H    6.701040   9.779809   8.792592   9.862435   9.089876
    37  H    5.173642   8.202478   7.561147   8.145241   7.311022
    38  S    2.902790   5.037198   4.172224   5.288498   5.138797
    39  C    7.093968  10.350748   9.517193  10.322130   9.379427
    40  H    7.876707  11.078542  10.128073  11.107763  10.215215
    41  H    7.205434  10.679918  10.046456  10.510291   9.361574
    42  H    7.470098  10.546069   9.656760  10.568914   9.719069
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482300   0.000000
    28  C    7.527123   7.595042   0.000000
    29  C    7.376632   7.581129   1.393652   0.000000
    30  C    8.610279   8.821691   2.405641   1.393896   0.000000
    31  C    9.788368   9.905568   2.773725   2.412183   1.389603
    32  C    9.922630   9.941090   2.429638   2.813317   2.426490
    33  C    8.854718   8.841468   1.388760   2.408896   2.769217
    34  H    6.756517   6.795641   1.084569   2.154107   3.392370
    35  H    8.766898   9.067414   3.392735   2.154839   1.084960
    36  H   10.732393  10.865570   3.859391   3.389939   2.139583
    37  H    9.168148   9.074042   2.138514   3.387262   3.855149
    38  S    5.953331   6.330204   2.798899   1.780956   2.720576
    39  C   11.333525  11.284835   3.807516   4.317925   3.809914
    40  H   12.046236  12.092396   4.571767   4.826316   4.035618
    41  H   11.699530  11.419997   4.242087   4.814682   4.356806
    42  H   11.496011  11.531046   4.082798   4.819553   4.519032
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394626   0.000000
    33  C    2.390817   1.396443   0.000000
    34  H    3.858239   3.406694   2.145517   0.000000
    35  H    2.144331   3.402684   3.853821   4.295231   0.000000
    36  H    1.085765   2.149418   3.379625   4.943918   2.453954
    37  H    3.378750   2.149891   1.086019   2.455717   4.939681
    38  S    4.027235   4.592399   4.078224   2.967765   2.835607
    39  C    2.528028   1.504629   2.522997   4.667976   4.671370
    40  H    2.657407   2.156058   3.409998   5.516867   4.709946
    41  H    3.125276   2.152637   2.970204   5.033290   5.208594
    42  H    3.348132   2.155238   2.728889   4.785791   5.438672
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.282956   0.000000
    38  S    4.859294   4.936960   0.000000
    39  C    2.734805   2.723467   6.096813   0.000000
    40  H    2.428135   3.749938   6.565464   1.092307   0.000000
    41  H    3.292450   3.018816   6.558631   1.095337   1.766976
    42  H    3.652607   2.567317   6.584420   1.093075   1.771740
                   41         42
    41  H    0.000000
    42  H    1.763907   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.920734   -1.036704    3.059703
      2          6           0       -3.230885   -0.623295    2.844379
      3          6           0       -3.726508   -0.535630    1.549739
      4          6           0       -2.935226   -0.849814    0.443906
      5          6           0       -1.616063   -1.223515    0.689796
      6          6           0       -1.104513   -1.339009    1.975901
      7          1           0       -1.528062   -1.122991    4.066935
      8          1           0       -3.869620   -0.379458    3.686460
      9          1           0       -4.749117   -0.225302    1.367237
     10          1           0       -0.080304   -1.651475    2.136702
     11         53           0       -0.264013   -1.639528   -0.928353
     12          6           0       -3.553370   -0.831148   -0.959164
     13          8           0       -2.945368   -1.522138   -1.813899
     14          8           0       -4.594481   -0.169494   -1.109840
     15          6           0        1.787095   -1.120506   -0.658015
     16          6           0        2.267192   -0.184812    0.173359
     17          6           0        3.748545    0.037876    0.110095
     18          6           0        4.281660    1.324372   -0.026686
     19          6           0        4.627505   -1.048044    0.156181
     20          6           0        5.653213    1.515371   -0.137548
     21          1           0        3.615733    2.180311   -0.056080
     22          6           0        6.001623   -0.856105    0.051334
     23          1           0        4.226513   -2.047852    0.281504
     24          6           0        6.519665    0.425618   -0.098612
     25          1           0        6.047274    2.519314   -0.255349
     26          1           0        6.667883   -1.711297    0.093775
     27          1           0        7.590805    0.576939   -0.178264
     28          6           0        0.146353    1.930499   -0.836041
     29          6           0        0.120910    1.659298    0.530732
     30          6           0       -0.981906    2.056854    1.284848
     31          6           0       -2.043865    2.713605    0.674996
     32          6           0       -2.042964    2.974595   -0.694990
     33          6           0       -0.930926    2.569327   -1.436059
     34          1           0        0.995611    1.625030   -1.437490
     35          1           0       -1.026774    1.835285    2.345995
     36          1           0       -2.899425    3.005990    1.276173
     37          1           0       -0.904795    2.755502   -2.505682
     38         16           0        1.466615    0.876148    1.395346
     39          6           0       -3.194438    3.681020   -1.357543
     40          1           0       -4.095344    3.633486   -0.741714
     41          1           0       -2.958809    4.737776   -1.523403
     42          1           0       -3.420097    3.239309   -2.331598
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2628358           0.1131720           0.1011974
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3361.2818105439 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3361.2447852725 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3361.2393717848 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.19D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  9.00D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000    0.000838    0.000051    0.000004 Ang=   0.10 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37850112.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   1751.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.65D-15 for   1797   1751.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   1751.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.71D-14 for   2592   2540.
 Error on total polarization charges =  0.06429
 SCF Done:  E(RwB97XD) =  -8316.25188099     A.U. after   12 cycles
            NFock= 12  Conv=0.68D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000019751   -0.000049724   -0.000017688
      2        6          -0.000001979   -0.000003182   -0.000023681
      3        6          -0.000006773    0.000099091    0.000025913
      4        6          -0.000030167   -0.000122390    0.000038900
      5        6          -0.000108461    0.000038479    0.000009822
      6        6           0.000047550   -0.000056073    0.000098998
      7        1           0.000010692    0.000008415   -0.000003909
      8        1           0.000000132    0.000004092    0.000001592
      9        1           0.000026441   -0.000006071    0.000010963
     10        1           0.000048541    0.000001982    0.000024835
     11       53           0.000038620   -0.000039728   -0.000125903
     12        6          -0.000023497    0.000106692    0.000182880
     13        8          -0.000031916    0.000000413   -0.000070047
     14        8           0.000037354   -0.000110538   -0.000144558
     15        6          -0.000007020   -0.000055151   -0.000053174
     16        6          -0.000025031   -0.000059703   -0.000072255
     17        6          -0.000030553    0.000063425    0.000028621
     18        6           0.000021049   -0.000012428    0.000010065
     19        6          -0.000005562    0.000019849   -0.000022349
     20        6           0.000014699    0.000011281    0.000014598
     21        1          -0.000004040   -0.000011608    0.000005976
     22        6           0.000002742    0.000010714   -0.000029437
     23        1           0.000037558   -0.000016396    0.000027547
     24        6          -0.000001481   -0.000022913    0.000013961
     25        1          -0.000003573    0.000006270   -0.000006575
     26        1          -0.000001661   -0.000005441    0.000000404
     27        1           0.000001092   -0.000003402   -0.000000180
     28        6           0.000065693   -0.000015192    0.000090331
     29        6          -0.000009980   -0.000043824   -0.000076323
     30        6          -0.000083531    0.000078356   -0.000006916
     31        6           0.000022795   -0.000064888    0.000104382
     32        6           0.000023169    0.000077330   -0.000150233
     33        6          -0.000038605    0.000001867    0.000032974
     34        1          -0.000017126    0.000017914    0.000025341
     35        1           0.000042139    0.000053698   -0.000055877
     36        1          -0.000020415   -0.000002725   -0.000000792
     37        1           0.000008517   -0.000018505   -0.000004758
     38       16           0.000049404    0.000088835    0.000078879
     39        6          -0.000007496    0.000011862    0.000010139
     40        1           0.000002861    0.000010869    0.000016169
     41        1          -0.000014254    0.000002290    0.000001300
     42        1          -0.000008178    0.000006157    0.000010064
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000182880 RMS     0.000049229

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000613058 RMS     0.000094007
 Search for a local minimum.
 Step number  87 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70   71
                                                     72   73   74   75   76
                                                     77   78   79   80   81
                                                     82   83   84   85   86
                                                     87
 DE= -2.71D-07 DEPred=-1.26D-06 R= 2.15D-01
 Trust test= 2.15D-01 RLast= 1.35D-02 DXMaxT set to 1.19D-01
 ITU=  0  1  0 -1  1  1  1 -1  1 -1  1 -1 -1  1  1 -1 -1  0  0  0
 ITU= -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1  1  1 -1 -1  0 -1  1  1
 ITU= -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1
 ITU= -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1 -1
 ITU=  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00012   0.00368   0.00475   0.00678   0.01167
     Eigenvalues ---    0.01580   0.01613   0.01687   0.01727   0.01755
     Eigenvalues ---    0.01786   0.01837   0.01863   0.02041   0.02150
     Eigenvalues ---    0.02190   0.02241   0.02287   0.02375   0.02421
     Eigenvalues ---    0.02439   0.02522   0.02547   0.02648   0.02700
     Eigenvalues ---    0.02743   0.02806   0.02887   0.02896   0.02908
     Eigenvalues ---    0.02975   0.03065   0.03504   0.04939   0.05691
     Eigenvalues ---    0.05864   0.06884   0.10544   0.10567   0.10706
     Eigenvalues ---    0.11113   0.11180   0.11287   0.11582   0.11641
     Eigenvalues ---    0.11832   0.11930   0.12154   0.12229   0.12253
     Eigenvalues ---    0.12326   0.12463   0.12592   0.12717   0.13455
     Eigenvalues ---    0.14146   0.15621   0.16585   0.16915   0.18350
     Eigenvalues ---    0.18608   0.18799   0.18983   0.19023   0.19324
     Eigenvalues ---    0.19366   0.19460   0.19495   0.20020   0.20667
     Eigenvalues ---    0.21023   0.21626   0.23256   0.24147   0.25831
     Eigenvalues ---    0.27182   0.28349   0.29146   0.30776   0.32453
     Eigenvalues ---    0.32987   0.33494   0.33867   0.34333   0.34797
     Eigenvalues ---    0.35783   0.36043   0.36076   0.36112   0.36139
     Eigenvalues ---    0.36180   0.36254   0.36279   0.36331   0.36431
     Eigenvalues ---    0.36521   0.36630   0.37255   0.39545   0.41798
     Eigenvalues ---    0.42157   0.42279   0.42541   0.42919   0.43667
     Eigenvalues ---    0.46556   0.47509   0.47782   0.47822   0.47978
     Eigenvalues ---    0.48052   0.50531   0.51674   0.51785   0.52977
     Eigenvalues ---    0.55700   0.59668   0.78752   0.83590   2.57753
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    87   86   85   84   83   82   81   80   79   78
 RFO step:  Lambda=-4.32936547D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 DIIS inversion failure, remove point   4.
 DIIS inversion failure, remove point   3.
 RFO-DIIS uses    2 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.70807    0.29193    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00073558 RMS(Int)=  0.00000017
 Iteration  2 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62785   0.00002   0.00001   0.00000   0.00001   2.62786
    R2        2.62681  -0.00001  -0.00001   0.00000  -0.00001   2.62680
    R3        2.04942  -0.00001  -0.00000   0.00000  -0.00000   2.04942
    R4        2.62490  -0.00000  -0.00001   0.00000  -0.00001   2.62489
    R5        2.04976  -0.00000  -0.00000   0.00000  -0.00000   2.04975
    R6        2.63731  -0.00003  -0.00000   0.00000  -0.00000   2.63730
    R7        2.04871  -0.00003  -0.00001   0.00000  -0.00001   2.04870
    R8        2.63229   0.00001  -0.00002   0.00000  -0.00002   2.63228
    R9        2.89755   0.00004   0.00000   0.00000   0.00000   2.89755
   R10        2.62467   0.00012   0.00003   0.00000   0.00003   2.62471
   R11        4.06160   0.00011   0.00011   0.00000   0.00011   4.06171
   R12        2.04623   0.00004   0.00001   0.00000   0.00001   2.04624
   R13        4.03071   0.00006  -0.00004   0.00000  -0.00004   4.03067
   R14        2.37362   0.00005   0.00002   0.00000   0.00002   2.37364
   R15        2.34844  -0.00011  -0.00003   0.00000  -0.00003   2.34841
   R16        2.53336   0.00017   0.00002   0.00000   0.00002   2.53338
   R17        2.83333   0.00004   0.00002   0.00000   0.00002   2.83334
   R18        3.41189   0.00013   0.00006   0.00000   0.00006   3.41195
   R19        2.64426   0.00000   0.00000   0.00000   0.00000   2.64426
   R20        2.64151   0.00003   0.00002   0.00000   0.00002   2.64153
   R21        2.62524   0.00001   0.00001   0.00000   0.00001   2.62525
   R22        2.05012  -0.00000  -0.00001   0.00000  -0.00001   2.05011
   R23        2.62939  -0.00000  -0.00001   0.00000  -0.00001   2.62938
   R24        2.04939  -0.00001  -0.00000   0.00000  -0.00000   2.04938
   R25        2.63196   0.00001  -0.00001   0.00000  -0.00001   2.63195
   R26        2.05021   0.00000   0.00000   0.00000   0.00000   2.05021
   R27        2.62778  -0.00001   0.00000   0.00000   0.00000   2.62778
   R28        2.05021   0.00000   0.00000   0.00000   0.00000   2.05021
   R29        2.04979   0.00000  -0.00000   0.00000  -0.00000   2.04979
   R30        2.63362  -0.00007  -0.00001   0.00000  -0.00001   2.63362
   R31        2.62438   0.00006  -0.00000   0.00000  -0.00000   2.62437
   R32        2.04954  -0.00003   0.00000   0.00000   0.00000   2.04954
   R33        2.63408   0.00000  -0.00001   0.00000  -0.00001   2.63407
   R34        3.36552   0.00007   0.00001   0.00000   0.00001   3.36552
   R35        2.62597  -0.00003  -0.00000   0.00000  -0.00000   2.62597
   R36        2.05028  -0.00007  -0.00002   0.00000  -0.00002   2.05025
   R37        2.63546   0.00007   0.00002   0.00000   0.00002   2.63548
   R38        2.05180   0.00002   0.00000   0.00000   0.00000   2.05180
   R39        2.63889  -0.00001   0.00001   0.00000   0.00001   2.63891
   R40        2.84334   0.00003   0.00000   0.00000   0.00000   2.84334
   R41        2.05228  -0.00001  -0.00000   0.00000  -0.00000   2.05228
   R42        2.06416   0.00000  -0.00000   0.00000  -0.00000   2.06416
   R43        2.06989   0.00000  -0.00000   0.00000  -0.00000   2.06988
   R44        2.06561  -0.00001   0.00001   0.00000   0.00001   2.06562
    A1        2.09110   0.00001   0.00001   0.00000   0.00001   2.09111
    A2        2.10434   0.00001   0.00001   0.00000   0.00001   2.10435
    A3        2.08774  -0.00002  -0.00002   0.00000  -0.00002   2.08772
    A4        2.09353   0.00003   0.00001   0.00000   0.00001   2.09354
    A5        2.09604  -0.00001  -0.00000   0.00000  -0.00000   2.09603
    A6        2.09356  -0.00002  -0.00001   0.00000  -0.00001   2.09356
    A7        2.12000  -0.00001  -0.00001   0.00000  -0.00001   2.11999
    A8        2.10776  -0.00000   0.00001   0.00000   0.00001   2.10777
    A9        2.05540   0.00001  -0.00000   0.00000  -0.00000   2.05540
   A10        2.04595   0.00002   0.00000   0.00000   0.00000   2.04595
   A11        2.08719   0.00004   0.00001   0.00000   0.00001   2.08720
   A12        2.14908  -0.00005  -0.00001   0.00000  -0.00001   2.14906
   A13        2.13479  -0.00000   0.00001   0.00000   0.00001   2.13480
   A14        2.11153  -0.00001  -0.00001   0.00000  -0.00001   2.11152
   A15        2.03684   0.00002   0.00000   0.00000   0.00000   2.03684
   A16        2.08016  -0.00004  -0.00003   0.00000  -0.00003   2.08013
   A17        2.09714   0.00000  -0.00002   0.00000  -0.00002   2.09712
   A18        2.10584   0.00003   0.00005   0.00000   0.00005   2.10589
   A19        2.05150   0.00019  -0.00011   0.00000  -0.00011   2.05139
   A20        2.00517   0.00000   0.00002   0.00000   0.00002   2.00519
   A21        2.04335   0.00013   0.00003   0.00000   0.00003   2.04338
   A22        2.23433  -0.00014  -0.00005   0.00000  -0.00005   2.23428
   A23        2.20535   0.00061  -0.00006   0.00000  -0.00006   2.20529
   A24        2.01676  -0.00012   0.00006   0.00000   0.00006   2.01682
   A25        2.30646   0.00048   0.00002   0.00000   0.00002   2.30648
   A26        1.95992  -0.00036  -0.00008   0.00000  -0.00008   1.95983
   A27        2.11426   0.00001   0.00005   0.00000   0.00005   2.11431
   A28        2.09959   0.00002  -0.00001   0.00000  -0.00001   2.09957
   A29        2.06906  -0.00003  -0.00004   0.00000  -0.00004   2.06902
   A30        2.10639   0.00002   0.00002   0.00000   0.00002   2.10641
   A31        2.08767  -0.00002  -0.00001   0.00000  -0.00001   2.08767
   A32        2.08908   0.00000  -0.00002   0.00000  -0.00002   2.08906
   A33        2.10754   0.00001   0.00002   0.00000   0.00002   2.10756
   A34        2.08003   0.00003   0.00003   0.00000   0.00003   2.08006
   A35        2.09559  -0.00004  -0.00005   0.00000  -0.00005   2.09554
   A36        2.09947  -0.00001   0.00000   0.00000   0.00000   2.09947
   A37        2.08804   0.00000  -0.00001   0.00000  -0.00001   2.08803
   A38        2.09567   0.00001   0.00001   0.00000   0.00001   2.09569
   A39        2.09808   0.00000   0.00001   0.00000   0.00001   2.09808
   A40        2.08839  -0.00001  -0.00001   0.00000  -0.00001   2.08838
   A41        2.09670   0.00000   0.00001   0.00000   0.00001   2.09670
   A42        2.08570   0.00000  -0.00001   0.00000  -0.00001   2.08568
   A43        2.09800   0.00000   0.00001   0.00000   0.00001   2.09801
   A44        2.09947  -0.00000   0.00000   0.00000   0.00000   2.09947
   A45        2.09332   0.00002  -0.00000   0.00000  -0.00000   2.09332
   A46        2.09826  -0.00000  -0.00002   0.00000  -0.00002   2.09824
   A47        2.09137  -0.00002   0.00002   0.00000   0.00002   2.09138
   A48        2.08234  -0.00005  -0.00001   0.00000  -0.00001   2.08232
   A49        2.15064   0.00004  -0.00001   0.00000  -0.00001   2.15063
   A50        2.04945   0.00001   0.00001   0.00000   0.00001   2.04946
   A51        2.09670   0.00008   0.00003   0.00000   0.00003   2.09673
   A52        2.09857  -0.00008  -0.00006   0.00000  -0.00006   2.09851
   A53        2.08765   0.00001   0.00003   0.00000   0.00003   2.08768
   A54        2.11655  -0.00003  -0.00002   0.00000  -0.00002   2.11653
   A55        2.07883   0.00002   0.00002   0.00000   0.00002   2.07885
   A56        2.08751   0.00001   0.00000   0.00000   0.00000   2.08751
   A57        2.05727  -0.00004  -0.00001   0.00000  -0.00001   2.05726
   A58        2.11757  -0.00006  -0.00001   0.00000  -0.00001   2.11756
   A59        2.10831   0.00011   0.00002   0.00000   0.00002   2.10832
   A60        2.11992   0.00002   0.00001   0.00000   0.00001   2.11993
   A61        2.07799  -0.00002  -0.00001   0.00000  -0.00001   2.07797
   A62        2.08527   0.00000   0.00000   0.00000   0.00000   2.08528
   A63        1.83886   0.00046   0.00002   0.00000   0.00002   1.83888
   A64        1.94174  -0.00001  -0.00002   0.00000  -0.00002   1.94172
   A65        1.93372   0.00001   0.00000   0.00000   0.00000   1.93373
   A66        1.93977   0.00003   0.00004   0.00000   0.00004   1.93981
   A67        1.88050  -0.00002   0.00001   0.00000   0.00001   1.88051
   A68        1.89077   0.00000   0.00000   0.00000   0.00000   1.89078
   A69        1.87480  -0.00001  -0.00003   0.00000  -0.00003   1.87477
    D1        0.01909   0.00002   0.00005   0.00000   0.00005   0.01914
    D2       -3.13400   0.00001   0.00008   0.00000   0.00008  -3.13392
    D3       -3.12554   0.00000  -0.00003   0.00000  -0.00003  -3.12556
    D4        0.00456  -0.00000  -0.00000   0.00000  -0.00000   0.00455
    D5       -0.00138  -0.00002  -0.00015   0.00000  -0.00015  -0.00153
    D6        3.13042  -0.00001  -0.00015   0.00000  -0.00015   3.13027
    D7       -3.13996  -0.00000  -0.00007   0.00000  -0.00007  -3.14004
    D8       -0.00816   0.00000  -0.00007   0.00000  -0.00007  -0.00824
    D9       -0.00440   0.00001   0.00013   0.00000   0.00013  -0.00427
   D10        3.12984  -0.00002   0.00001   0.00000   0.00001   3.12985
   D11       -3.13451   0.00002   0.00010   0.00000   0.00010  -3.13440
   D12       -0.00028  -0.00001  -0.00001   0.00000  -0.00001  -0.00029
   D13       -0.02714  -0.00004  -0.00020   0.00000  -0.00020  -0.02734
   D14        3.06857  -0.00005  -0.00005   0.00000  -0.00005   3.06851
   D15        3.12160  -0.00001  -0.00009   0.00000  -0.00009   3.12151
   D16       -0.06588  -0.00003   0.00006   0.00000   0.00006  -0.06582
   D17        0.04573   0.00003   0.00010   0.00000   0.00010   0.04583
   D18       -3.08897  -0.00002   0.00007   0.00000   0.00007  -3.08890
   D19       -3.04821   0.00005  -0.00005   0.00000  -0.00005  -3.04826
   D20        0.10027  -0.00001  -0.00008   0.00000  -0.00008   0.10019
   D21       -2.75188   0.00003  -0.00038   0.00000  -0.00038  -2.75226
   D22        0.36420  -0.00009  -0.00043   0.00000  -0.00043   0.36377
   D23        0.34099   0.00001  -0.00023   0.00000  -0.00023   0.34076
   D24       -2.82612  -0.00011  -0.00027   0.00000  -0.00027  -2.82639
   D25       -0.03210  -0.00001   0.00008   0.00000   0.00008  -0.03202
   D26        3.11934  -0.00001   0.00008   0.00000   0.00008   3.11941
   D27        3.10288   0.00005   0.00010   0.00000   0.00010   3.10298
   D28       -0.02887   0.00004   0.00010   0.00000   0.00010  -0.02877
   D29        2.54710   0.00012   0.00015   0.00000   0.00015   2.54725
   D30       -0.58797   0.00007   0.00012   0.00000   0.00012  -0.58785
   D31       -0.42402  -0.00022  -0.00047   0.00000  -0.00047  -0.42448
   D32       -3.07992  -0.00033  -0.00003   0.00000  -0.00003  -3.07995
   D33        0.07349  -0.00028   0.00000   0.00000   0.00000   0.07349
   D34        2.26576   0.00006   0.00075   0.00000   0.00075   2.26651
   D35       -0.84986   0.00004   0.00066   0.00000   0.00066  -0.84920
   D36       -0.88530   0.00003   0.00073   0.00000   0.00073  -0.88457
   D37        2.28227   0.00001   0.00063   0.00000   0.00063   2.28290
   D38       -0.90338  -0.00039   0.00015   0.00000   0.00015  -0.90323
   D39        2.24973  -0.00035   0.00019   0.00000   0.00019   2.24991
   D40       -3.09683  -0.00002  -0.00011   0.00000  -0.00011  -3.09693
   D41        0.03432  -0.00001  -0.00006   0.00000  -0.00006   0.03426
   D42        0.01924  -0.00000  -0.00002   0.00000  -0.00002   0.01922
   D43       -3.13280   0.00001   0.00002   0.00000   0.00002  -3.13277
   D44        3.10225   0.00001   0.00006   0.00000   0.00006   3.10231
   D45       -0.04603   0.00000  -0.00005   0.00000  -0.00005  -0.04608
   D46       -0.01404  -0.00001  -0.00003   0.00000  -0.00003  -0.01407
   D47        3.12087  -0.00002  -0.00014   0.00000  -0.00014   3.12073
   D48       -0.01276   0.00000   0.00003   0.00000   0.00003  -0.01273
   D49        3.12830   0.00001   0.00003   0.00000   0.00003   3.12833
   D50        3.13929  -0.00001  -0.00001   0.00000  -0.00001   3.13927
   D51       -0.00284  -0.00001  -0.00002   0.00000  -0.00002  -0.00286
   D52        0.00231   0.00001   0.00007   0.00000   0.00007   0.00239
   D53        3.13684  -0.00000  -0.00001   0.00000  -0.00001   3.13683
   D54       -3.13253   0.00003   0.00018   0.00000   0.00018  -3.13236
   D55        0.00200   0.00001   0.00010   0.00000   0.00010   0.00209
   D56        0.00068   0.00000   0.00001   0.00000   0.00001   0.00069
   D57       -3.13404   0.00000   0.00001   0.00000   0.00001  -3.13403
   D58       -3.14038  -0.00000   0.00001   0.00000   0.00001  -3.14037
   D59        0.00809   0.00000   0.00002   0.00000   0.00002   0.00810
   D60        0.00451  -0.00001  -0.00006   0.00000  -0.00006   0.00445
   D61        3.13922  -0.00001  -0.00006   0.00000  -0.00006   3.13916
   D62       -3.12999   0.00001   0.00002   0.00000   0.00002  -3.12997
   D63        0.00473   0.00000   0.00002   0.00000   0.00002   0.00474
   D64       -0.01990  -0.00001  -0.00007   0.00000  -0.00007  -0.01997
   D65       -3.11854   0.00012   0.00028   0.00000   0.00028  -3.11827
   D66       -3.13820  -0.00005  -0.00003   0.00000  -0.00003  -3.13822
   D67        0.04635   0.00008   0.00031   0.00000   0.00031   0.04666
   D68        0.02075   0.00002   0.00005   0.00000   0.00005   0.02080
   D69       -3.12001  -0.00001   0.00001   0.00000   0.00001  -3.12000
   D70        3.13914   0.00005   0.00001   0.00000   0.00001   3.13915
   D71       -0.00162   0.00002  -0.00003   0.00000  -0.00003  -0.00165
   D72        0.00269   0.00001   0.00005   0.00000   0.00005   0.00274
   D73        3.11944   0.00004   0.00017   0.00000   0.00017   3.11961
   D74        3.10380  -0.00011  -0.00027   0.00000  -0.00027   3.10353
   D75       -0.06263  -0.00007  -0.00016   0.00000  -0.00016  -0.06279
   D76       -0.51353  -0.00010  -0.00059   0.00000  -0.00059  -0.51412
   D77        2.67026   0.00002  -0.00025   0.00000  -0.00025   2.67001
   D78        0.01435  -0.00001  -0.00002   0.00000  -0.00002   0.01433
   D79        3.12979   0.00001   0.00001   0.00000   0.00001   3.12980
   D80       -3.10256  -0.00004  -0.00013   0.00000  -0.00013  -3.10269
   D81        0.01288  -0.00002  -0.00011   0.00000  -0.00011   0.01278
   D82       -0.01363   0.00002  -0.00000   0.00000  -0.00000  -0.01364
   D83        3.13754   0.00004   0.00002   0.00000   0.00002   3.13756
   D84       -3.12895  -0.00001  -0.00003   0.00000  -0.00003  -3.12898
   D85        0.02222   0.00002  -0.00001   0.00000  -0.00001   0.02222
   D86       -0.00393  -0.00002  -0.00001   0.00000  -0.00001  -0.00395
   D87        3.13683   0.00001   0.00003   0.00000   0.00003   3.13685
   D88        3.12813  -0.00004  -0.00003   0.00000  -0.00003   3.12810
   D89       -0.01429  -0.00001   0.00001   0.00000   0.00001  -0.01429
   D90       -0.33833   0.00000   0.00139   0.00000   0.00139  -0.33694
   D91        1.75320  -0.00002   0.00138   0.00000   0.00138   1.75458
   D92       -2.44693  -0.00001   0.00137   0.00000   0.00137  -2.44556
   D93        2.81312   0.00003   0.00141   0.00000   0.00141   2.81453
   D94       -1.37854   0.00000   0.00141   0.00000   0.00141  -1.37713
   D95        0.70452   0.00001   0.00140   0.00000   0.00140   0.70591
         Item               Value     Threshold  Converged?
 Maximum Force            0.000613     0.000450     NO 
 RMS     Force            0.000094     0.000300     YES
 Maximum Displacement     0.002821     0.001800     NO 
 RMS     Displacement     0.000736     0.001200     YES
 Predicted change in Energy=-4.340869D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.459935   -2.868543    2.220254
      2          6           0       -2.809105   -2.540915    2.298856
      3          6           0       -3.429585   -1.897506    1.235636
      4          6           0       -2.727289   -1.561519    0.077364
      5          6           0       -1.368905   -1.868080    0.044263
      6          6           0       -0.731514   -2.529943    1.085805
      7          1           0       -0.968962   -3.384139    3.038336
      8          1           0       -3.380160   -2.796601    3.184892
      9          1           0       -4.483184   -1.645654    1.278396
     10          1           0        0.321810   -2.773010    1.023064
     11         53           0       -0.151238   -1.317986   -1.639317
     12          6           0       -3.475134   -0.939285   -1.107797
     13          8           0       -2.905975   -1.070581   -2.219799
     14          8           0       -4.567594   -0.398380   -0.866306
     15          6           0        1.877248   -0.781686   -1.255850
     16          6           0        2.370415   -0.312229   -0.101025
     17          6           0        3.821169    0.065712   -0.123368
     18          6           0        4.252625    1.308475    0.353479
     19          6           0        4.770598   -0.812549   -0.653645
     20          6           0        5.591946    1.670056    0.279871
     21          1           0        3.531666    2.000208    0.776169
     22          6           0        6.112953   -0.452739   -0.721731
     23          1           0        4.450406   -1.786145   -1.008189
     24          6           0        6.528503    0.790576   -0.257885
     25          1           0        5.905749    2.642881    0.643469
     26          1           0        6.835432   -1.150037   -1.132653
     27          1           0        7.574982    1.071518   -0.308266
     28          6           0        0.028152    1.795961    0.148255
     29          6           0        0.149620    0.903926    1.212106
     30          6           0       -0.901198    0.776388    2.118993
     31          6           0       -2.057143    1.530596    1.957884
     32          6           0       -2.202629    2.412690    0.887486
     33          6           0       -1.140891    2.528247   -0.012198
     34          1           0        0.835386    1.904684   -0.567877
     35          1           0       -0.830998    0.071719    2.940958
     36          1           0       -2.869774    1.409949    2.667787
     37          1           0       -1.228035    3.204241   -0.857700
     38         16           0        1.619964   -0.052527    1.520488
     39          6           0       -3.455742    3.226159    0.708910
     40          1           0       -4.289104    2.798012    1.270452
     41          1           0       -3.307021    4.252134    1.062484
     42          1           0       -3.743152    3.281478   -0.344255
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390603   0.000000
     3  C    2.406638   1.389031   0.000000
     4  C    2.811845   2.429184   1.395600   0.000000
     5  C    2.396696   2.758636   2.380470   1.392941   0.000000
     6  C    1.390044   2.405826   2.775250   2.436784   1.388934
     7  H    1.084505   2.154991   3.393298   3.896282   3.379772
     8  H    2.150107   1.084684   2.147187   3.407109   3.843286
     9  H    3.394494   2.155312   1.084126   2.129019   3.357275
    10  H    2.148723   3.388827   3.858065   3.414538   2.153014
    11  I    4.360414   4.906019   4.398722   3.105213   2.149362
    12  C    4.342694   3.822839   2.532181   1.533315   2.574122
    13  O    5.003776   4.752842   3.591379   2.355824   2.850363
    14  O    5.028528   4.207254   2.821454   2.372789   3.636037
    15  C    5.251197   6.139440   5.967834   4.856683   3.661701
    16  C    5.157002   6.128124   6.159527   5.251585   4.052690
    17  C    6.480160   7.524772   7.633777   6.750591   5.541165
    18  C    7.318857   8.274679   8.370954   7.551973   6.464341
    19  C    7.162817   8.316033   8.484664   7.570577   6.268549
    20  C    8.607729   9.611776   9.748283   8.927137   7.812001
    21  H    7.120829   7.946430   7.991390   7.235244   6.286091
    22  C    8.475850   9.648189   9.847775   8.945269   7.652982
    23  H    6.821038   8.012910   8.193986   7.262795   5.914283
    24  C    9.129375  10.238490  10.422088   9.555859   8.338393
    25  H    9.333561  10.274275  10.397800   9.619086   8.580699
    26  H    9.110893  10.330871  10.561160   9.647752   8.319367
    27  H   10.175816  11.299381  11.502141  10.640413   9.421179
    28  C    5.316501   5.611025   5.174944   4.343979   3.922725
    29  C    4.223572   4.669263   4.545249   3.955081   3.369539
    30  C    3.688898   3.831052   3.784544   3.601204   3.393592
    31  C    4.447237   4.154384   3.762596   3.680574   3.960633
    32  C    5.497207   5.186326   4.494933   4.089732   4.441971
    33  C    5.849015   5.815524   5.136390   4.387582   4.402598
    34  H    5.985472   6.423692   5.991602   5.012340   4.412183
    35  H    3.091943   3.339320   3.679487   3.803098   3.527464
    36  H    4.526967   3.968516   3.647425   3.944644   4.458807
    37  H    6.812216   6.743178   5.937736   5.082773   5.153816
    38  S    4.231477   5.139512   5.383590   4.822684   3.795894
    39  C    6.588839   6.017077   5.150735   4.883785   5.545080
    40  H    6.404387   5.634905   4.773665   4.782075   5.639461
    41  H    7.446892   6.922575   6.153298   5.924957   6.500006
    42  H    7.043617   6.462100   5.423676   4.966323   5.683831
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144390   0.000000
     8  H    3.390073   2.486072   0.000000
     9  H    3.859286   4.297613   2.485170   0.000000
    10  H    1.082825   2.469998   4.287031   4.942075   0.000000
    11  I    3.038396   5.178619   5.990428   5.233180   3.070691
    12  C    3.856104   5.426659   4.678229   2.684966   4.724395
    13  O    4.217231   6.062388   5.693389   3.880163   4.881908
    14  O    4.803104   6.091891   4.855272   2.482452   5.754551
    15  C    3.917319   5.771803   7.170802   6.901011   3.402677
    16  C    3.993593   5.517577   7.073787   7.117068   3.393494
    17  C    5.378330   6.696506   8.425945   8.593951   4.649533
    18  C    6.333355   7.516252   9.117452   9.268048   5.705976
    19  C    6.020661   7.292897   9.225274   9.489959   5.142613
    20  C    7.633850   8.729234  10.434982  10.653602   6.933074
    21  H    6.228391   7.373211   8.751266   8.819432   5.757408
    22  C    7.377580   8.537255  10.529700  10.849041   6.478063
    23  H    5.638292   6.949640   8.939838   9.222649   4.705868
    24  C    8.095628   9.192676  11.086124  11.382120   7.270696
    25  H    8.426567   9.451032  11.057798  11.257202   7.788218
    26  H    8.005272   9.126715  11.212078  11.583172   7.050421
    27  H    9.160340  10.200568  12.131761  12.461938   8.316329
    28  C    4.491050   6.015001   6.475290   5.785680   4.661226
    29  C    3.547366   4.793104   5.481344   5.288444   3.685817
    30  C    3.468154   4.261428   4.477460   4.404943   3.910887
    31  C    4.359563   5.148410   4.688342   4.054127   5.005430
    32  C    5.160729   6.304864   5.813894   4.671606   5.769113
    33  C    5.192156   6.655196   6.602251   5.500728   5.595945
    34  H    4.985554   6.650721   7.345487   6.655886   4.967462
    35  H    3.196894   3.459981   3.845125   4.364853   3.619360
    36  H    4.753690   5.170461   4.268835   3.724273   5.512574
    37  H    6.074916   7.658522   7.548795   6.219356   6.454985
    38  S    3.443253   4.483975   5.941500   6.312296   3.055105
    39  C    6.379356   7.436823   6.512284   5.011439   7.096382
    40  H    6.409185   7.236557   5.982555   4.447910   7.235885
    41  H    7.254677   8.226978   7.361700   6.017797   7.907125
    42  H    6.699824   7.972986   7.037733   5.239969   7.419590
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387361   0.000000
    13  O    2.826083   1.256076   0.000000
    14  O    4.576835   1.242724   2.246057   0.000000
    15  C    2.132937   5.356748   4.887933   6.467971   0.000000
    16  C    3.120356   5.964666   5.736253   6.980619   1.340606
    17  C    4.471324   7.430690   7.137272   8.434374   2.404044
    18  C    5.501230   8.179609   7.970396   9.066283   3.549806
    19  C    5.044946   8.259201   7.838953   9.349790   2.955516
    20  C    6.752469   9.536573   9.272223  10.431127   4.708340
    21  H    5.514415   7.828486   7.736201   8.605171   3.821667
    22  C    6.389891   9.608184   9.163351  10.681664   4.281902
    23  H    4.668257   7.971278   7.489751   9.125258   2.773340
    24  C    7.139561  10.187617   9.814398  11.176187   5.010201
    25  H    7.588588  10.193126   9.981713  11.009977   5.618175
    26  H    7.007031  10.312750   9.802205  11.430876   4.973374
    27  H    8.196091  11.260002  10.867061  12.243943   6.066008
    28  C    3.595032   4.618685   4.736438   5.192817   3.469139
    29  C    3.627399   4.681690   5.001331   5.316757   3.452071
    30  C    4.367349   4.469996   5.124017   4.871812   4.640789
    31  C    4.968576   4.184425   4.993964   4.242566   5.581592
    32  C    4.950846   4.103189   4.720497   4.070744   5.607435
    33  C    4.291904   4.321204   4.576089   4.586604   4.648816
    34  H    3.536525   5.192327   5.057552   5.880931   2.962324
    35  H    4.834487   4.940243   5.678361   5.355221   5.067158
    36  H    5.777821   4.487806   5.481135   4.317692   6.537004
    37  H    4.713911   4.720256   4.790084   4.912394   5.068424
    38  S    3.837045   5.801228   5.959053   6.640954   2.882000
    39  C    6.089595   4.544417   5.228916   4.105461   6.954415
    40  H    6.521513   4.503999   5.390817   3.854895   7.564413
    41  H    6.948736   5.629318   6.266221   5.190044   7.588851
    42  H    5.977801   4.297636   4.812375   3.807046   6.994941
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499341   0.000000
    18  C    2.525068   1.399284   0.000000
    19  C    2.513281   1.397838   2.404441   0.000000
    20  C    3.801684   2.423257   1.389223   2.776580   0.000000
    21  H    2.732278   2.152964   1.084870   3.389827   2.144776
    22  C    3.796262   2.424687   2.778268   1.391408   2.404353
    23  H    2.705870   2.146677   3.386728   1.084487   3.861028
    24  C    4.304704   2.805920   2.412801   2.411819   1.392769
    25  H    4.667497   3.402252   2.144191   3.861486   1.084926
    26  H    4.658600   3.403306   3.863129   2.146367   3.390341
    27  H    5.389362   3.890623   3.395897   3.396111   2.153273
    28  C    3.161140   4.177860   4.257456   5.471577   5.566775
    29  C    2.852241   3.995793   4.211359   5.270744   5.574489
    30  C    4.100856   5.275792   5.473759   6.510108   6.807491
    31  C    5.219041   6.405626   6.514339   7.676487   7.832224
    32  C    5.414340   6.543414   6.570750   7.836016   7.853413
    33  C    4.517242   5.540621   5.541803   6.820416   6.793592
    34  H    2.736598   3.534728   3.589134   4.782949   4.837209
    35  H    4.432846   5.570708   5.836766   6.714237   7.133742
    36  H    6.171856   7.373346   7.489652   8.622453   8.796051
    37  H    5.087923   5.990331   5.924400   7.222176   7.082367
    38  S    1.805527   2.749826   3.185143   3.902689   4.503672
    39  C    6.864423   7.977126   7.951274   9.265009   9.190549
    40  H    7.476881   8.670912   8.718984   9.940649   9.994433
    41  H    7.377022   8.351255   8.143467   9.687313   9.298990
    42  H    7.095745   8.222462   8.265108   9.452022   9.493696
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863120   0.000000
    23  H    4.285381   2.150371   0.000000
    24  C    3.393156   1.390564   3.394250   0.000000
    25  H    2.463109   3.389627   4.945935   2.152045   0.000000
    26  H    4.947981   1.084923   2.471533   2.150675   4.290122
    27  H    4.287991   2.152171   4.291748   1.084705   2.482201
    28  C    3.565194   6.545100   5.807338   6.590168   5.958914
    29  C    3.581914   6.414172   5.537413   6.547050   6.039894
    30  C    4.790740   7.666732   6.707123   7.800654   7.210790
    31  C    5.731647   8.824082   7.883308   8.897785   8.146932
    32  C    5.750189   8.941430   8.092383   8.954094   8.115314
    33  C    4.767928   7.874514   7.132221   7.867622   7.078006
    34  H    3.014218   5.782199   5.185022   5.809382   5.265061
    35  H    5.238151   7.868215   6.851324   8.056774   7.567899
    36  H    6.701124   9.779971   8.792773   9.862596   9.089983
    37  H    5.174357   8.202566   7.561170   8.145516   7.311600
    38  S    2.902126   5.037327   4.172654   5.288401   5.138321
    39  C    7.094459  10.350891   9.517289  10.322398   9.379872
    40  H    7.876881  11.078762  10.128462  11.107936  10.215292
    41  H    7.205608  10.679661  10.046202  10.510152   9.361644
    42  H    7.471277  10.546548   9.656915  10.569719   9.720323
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482308   0.000000
    28  C    7.527197   7.595253   0.000000
    29  C    7.376770   7.581267   1.393649   0.000000
    30  C    8.610445   8.821809   2.405625   1.393890   0.000000
    31  C    9.788519   9.905757   2.773740   2.412199   1.389602
    32  C    9.922728   9.941340   2.429651   2.813330   2.426483
    33  C    8.854769   8.841728   1.388759   2.408892   2.769195
    34  H    6.756541   6.795860   1.084570   2.154096   3.392351
    35  H    8.767049   9.067390   3.392689   2.154788   1.084948
    36  H   10.732563  10.865742   3.859407   3.389957   2.139595
    37  H    9.168143   9.074331   2.138505   3.387252   3.855126
    38  S    5.953553   6.330091   2.798892   1.780958   2.720582
    39  C   11.333610  11.285123   3.807535   4.317940   3.809909
    40  H   12.046465  12.092546   4.571885   4.826307   4.035455
    41  H   11.699207  11.419862   4.241696   4.814691   4.357179
    42  H   11.496362  11.531928   4.083144   4.819615   4.518824
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394636   0.000000
    33  C    2.390827   1.396450   0.000000
    34  H    3.858256   3.406712   2.145526   0.000000
    35  H    2.144338   3.402685   3.853790   4.295174   0.000000
    36  H    1.085766   2.149429   3.379638   4.943936   2.453994
    37  H    3.378761   2.149898   1.086018   2.455718   4.939649
    38  S    4.027246   4.592407   4.078216   2.967744   2.835558
    39  C    2.528033   1.504631   2.523016   4.668004   4.671382
    40  H    2.657171   2.156041   3.410163   5.517054   4.709752
    41  H    3.125813   2.152640   2.969654   5.032707   5.209148
    42  H    3.347845   2.155270   2.729355   4.786291   5.438365
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.282973   0.000000
    38  S    4.859309   4.936944   0.000000
    39  C    2.734809   2.723496   6.096822   0.000000
    40  H    2.427708   3.750227   6.565453   1.092306   0.000000
    41  H    3.293357   3.017842   6.558586   1.095334   1.766977
    42  H    3.652097   2.568152   6.584517   1.093079   1.771745
                   41         42
    41  H    0.000000
    42  H    1.763888   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.920166   -1.038987    3.059553
      2          6           0       -3.230344   -0.625389    2.844736
      3          6           0       -3.726169   -0.536746    1.550245
      4          6           0       -2.935106   -0.850266    0.444070
      5          6           0       -1.615894   -1.224086    0.689467
      6          6           0       -1.104086   -1.340442    1.975412
      7          1           0       -1.527325   -1.126013    4.066655
      8          1           0       -3.868938   -0.382147    3.687095
      9          1           0       -4.748791   -0.226253    1.368125
     10          1           0       -0.079815   -1.652912    2.135856
     11         53           0       -0.264117   -1.639002   -0.929267
     12          6           0       -3.553468   -0.830608   -0.958891
     13          8           0       -2.945435   -1.520744   -1.814306
     14          8           0       -4.594786   -0.169154   -1.108887
     15          6           0        1.787011   -1.120273   -0.658685
     16          6           0        2.267099   -0.184872    0.173038
     17          6           0        3.748475    0.037794    0.110058
     18          6           0        4.281742    1.324376   -0.025333
     19          6           0        4.627364   -1.048243    0.155123
     20          6           0        5.653330    1.515377   -0.135817
     21          1           0        3.615909    2.180409   -0.053898
     22          6           0        6.001503   -0.856319    0.050595
     23          1           0        4.226331   -2.048151    0.279493
     24          6           0        6.519685    0.425515   -0.097919
     25          1           0        6.047479    2.519415   -0.252511
     26          1           0        6.667674   -1.711620    0.092241
     27          1           0        7.590850    0.576823   -0.177260
     28          6           0        0.146394    1.931287   -0.835570
     29          6           0        0.120734    1.659107    0.531002
     30          6           0       -0.982192    2.056154    1.285215
     31          6           0       -2.044083    2.713309    0.675683
     32          6           0       -2.042979    2.975242   -0.694135
     33          6           0       -0.930813    2.570497   -1.435309
     34          1           0        0.995757    1.626246   -1.437089
     35          1           0       -1.027113    1.833941    2.346213
     36          1           0       -2.899728    3.005289    1.276937
     37          1           0       -0.904504    2.757425   -2.504795
     38         16           0        1.466505    0.875764    1.395344
     39          6           0       -3.194362    3.682129   -1.356360
     40          1           0       -4.094965    3.635363   -0.740035
     41          1           0       -2.958175    4.738677   -1.522732
     42          1           0       -3.420812    3.240230   -2.330151
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2628056           0.1131714           0.1011970
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3361.2433238239 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3361.2063024378 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3361.2008887818 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.19D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  9.00D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000   -0.000245   -0.000015   -0.000001 Ang=  -0.03 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37828803.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   3523.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.97D-15 for   2539   2330.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   3523.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.68D-14 for   2862   2539.
 Error on total polarization charges =  0.06429
 SCF Done:  E(RwB97XD) =  -8316.25188098     A.U. after   11 cycles
            NFock= 11  Conv=0.58D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000018119   -0.000041760   -0.000013811
      2        6          -0.000000994   -0.000004193   -0.000020107
      3        6          -0.000006697    0.000087521    0.000020627
      4        6          -0.000026762   -0.000108466    0.000037012
      5        6          -0.000089953    0.000037020    0.000012141
      6        6           0.000039639   -0.000049690    0.000085804
      7        1           0.000009293    0.000008241   -0.000002134
      8        1           0.000000513    0.000004347    0.000002080
      9        1           0.000023014   -0.000005698    0.000011245
     10        1           0.000044464    0.000002785    0.000019761
     11       53           0.000033971   -0.000041587   -0.000111791
     12        6          -0.000018913    0.000094672    0.000164593
     13        8          -0.000027197   -0.000001910   -0.000063577
     14        8           0.000026522   -0.000097091   -0.000128990
     15        6          -0.000007821   -0.000051139   -0.000049265
     16        6          -0.000018388   -0.000053507   -0.000063931
     17        6          -0.000027927    0.000056661    0.000025815
     18        6           0.000019451   -0.000010627    0.000008590
     19        6          -0.000004429    0.000018074   -0.000019472
     20        6           0.000012941    0.000009993    0.000012928
     21        1          -0.000003466   -0.000009640    0.000005149
     22        6           0.000002661    0.000008714   -0.000025421
     23        1           0.000032828   -0.000014657    0.000024918
     24        6          -0.000001090   -0.000019300    0.000011355
     25        1          -0.000003032    0.000005985   -0.000006473
     26        1          -0.000001341   -0.000005029    0.000000493
     27        1           0.000001018   -0.000002891   -0.000000477
     28        6           0.000059924   -0.000021121    0.000077527
     29        6          -0.000004595   -0.000032991   -0.000063043
     30        6          -0.000074959    0.000074051   -0.000005900
     31        6           0.000020126   -0.000056751    0.000091232
     32        6           0.000023424    0.000068129   -0.000139757
     33        6          -0.000037068    0.000001519    0.000029553
     34        1          -0.000017380    0.000020876    0.000025249
     35        1           0.000035893    0.000044817   -0.000049698
     36        1          -0.000018402   -0.000002523   -0.000000960
     37        1           0.000007487   -0.000017198   -0.000005357
     38       16           0.000040351    0.000076106    0.000069073
     39        6          -0.000006980    0.000011929    0.000010400
     40        1           0.000001235    0.000010675    0.000013748
     41        1          -0.000012902    0.000002627    0.000001529
     42        1          -0.000006342    0.000003027    0.000009344
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000164593 RMS     0.000043699

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000547279 RMS     0.000084191
 Search for a local minimum.
 Step number  88 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70   71
                                                     72   73   74   75   76
                                                     77   78   79   80   81
                                                     82   83   84   85   86
                                                     87   88
 DE=  8.67D-09 DEPred=-4.34D-07 R=-2.00D-02
 Trust test=-2.00D-02 RLast= 3.93D-03 DXMaxT set to 5.95D-02
 ITU= -1  0  1  0 -1  1  1  1 -1  1 -1  1 -1 -1  1  1 -1 -1  0  0
 ITU=  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1  1  1 -1 -1  0 -1  1
 ITU=  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1  1
 ITU= -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1  1
 ITU= -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00012   0.00366   0.00471   0.00674   0.01169
     Eigenvalues ---    0.01579   0.01618   0.01693   0.01718   0.01757
     Eigenvalues ---    0.01787   0.01841   0.01866   0.02045   0.02148
     Eigenvalues ---    0.02198   0.02255   0.02292   0.02376   0.02422
     Eigenvalues ---    0.02444   0.02525   0.02547   0.02651   0.02697
     Eigenvalues ---    0.02739   0.02797   0.02896   0.02899   0.02910
     Eigenvalues ---    0.02980   0.03084   0.03502   0.04966   0.05696
     Eigenvalues ---    0.05838   0.06923   0.10549   0.10588   0.10706
     Eigenvalues ---    0.11114   0.11171   0.11286   0.11587   0.11652
     Eigenvalues ---    0.11849   0.11965   0.12155   0.12229   0.12255
     Eigenvalues ---    0.12323   0.12465   0.12607   0.12709   0.13458
     Eigenvalues ---    0.14159   0.15622   0.16583   0.16907   0.18319
     Eigenvalues ---    0.18628   0.18802   0.18980   0.19042   0.19324
     Eigenvalues ---    0.19365   0.19459   0.19494   0.20030   0.20676
     Eigenvalues ---    0.21059   0.21630   0.23230   0.24157   0.25847
     Eigenvalues ---    0.27202   0.28358   0.29145   0.30790   0.32445
     Eigenvalues ---    0.33053   0.33509   0.33879   0.34326   0.34800
     Eigenvalues ---    0.35783   0.36043   0.36076   0.36112   0.36140
     Eigenvalues ---    0.36181   0.36254   0.36279   0.36331   0.36428
     Eigenvalues ---    0.36522   0.36625   0.37273   0.39543   0.41757
     Eigenvalues ---    0.42165   0.42284   0.42541   0.42895   0.43769
     Eigenvalues ---    0.46567   0.47520   0.47782   0.47820   0.47981
     Eigenvalues ---    0.48056   0.50568   0.51679   0.51806   0.52990
     Eigenvalues ---    0.55745   0.59691   0.78854   0.83620   2.59692
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    88   87   86   85   84   83   82   81   80   79
 RFO step:  Lambda=-3.47720134D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 DIIS inversion failure, remove point   4.
 DIIS inversion failure, remove point   3.
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-5.37621826D-05 EMin= 1.22441173D-04
 Quartic linear search produced a step of -0.78402.
 Iteration  1 RMS(Cart)=  0.05001679 RMS(Int)=  0.00516190
 Iteration  2 RMS(Cart)=  0.00637766 RMS(Int)=  0.00008062
 Iteration  3 RMS(Cart)=  0.00009482 RMS(Int)=  0.00000549
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000549
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62786   0.00002  -0.00001   0.00016   0.00015   2.62801
    R2        2.62680  -0.00001   0.00000  -0.00008  -0.00007   2.62673
    R3        2.04942  -0.00001   0.00000  -0.00001  -0.00001   2.04941
    R4        2.62489  -0.00000   0.00001  -0.00009  -0.00009   2.62480
    R5        2.04975  -0.00000   0.00000   0.00003   0.00003   2.04979
    R6        2.63730  -0.00003   0.00000   0.00005   0.00005   2.63736
    R7        2.04870  -0.00002   0.00001  -0.00009  -0.00009   2.04861
    R8        2.63228   0.00002   0.00001  -0.00017  -0.00016   2.63212
    R9        2.89755   0.00004  -0.00000   0.00027   0.00027   2.89782
   R10        2.62471   0.00010  -0.00003   0.00052   0.00050   2.62520
   R11        4.06171   0.00010  -0.00009   0.00029   0.00021   4.06192
   R12        2.04624   0.00004  -0.00001   0.00014   0.00013   2.04638
   R13        4.03067   0.00006   0.00003  -0.00253  -0.00250   4.02817
   R14        2.37364   0.00005  -0.00001   0.00028   0.00027   2.37391
   R15        2.34841  -0.00009   0.00002  -0.00019  -0.00017   2.34824
   R16        2.53338   0.00015  -0.00001  -0.00017  -0.00018   2.53320
   R17        2.83334   0.00004  -0.00001   0.00058   0.00056   2.83391
   R18        3.41195   0.00012  -0.00005   0.00049   0.00045   3.41240
   R19        2.64426   0.00001  -0.00000  -0.00003  -0.00004   2.64423
   R20        2.64153   0.00003  -0.00002   0.00004   0.00003   2.64156
   R21        2.62525   0.00001  -0.00001   0.00003   0.00002   2.62527
   R22        2.05011  -0.00000   0.00001  -0.00001  -0.00001   2.05010
   R23        2.62938  -0.00000   0.00001   0.00003   0.00004   2.62942
   R24        2.04938  -0.00000   0.00000  -0.00001  -0.00001   2.04937
   R25        2.63195   0.00001   0.00001   0.00005   0.00006   2.63201
   R26        2.05021   0.00000  -0.00000  -0.00000  -0.00000   2.05021
   R27        2.62778  -0.00001  -0.00000  -0.00010  -0.00010   2.62769
   R28        2.05021   0.00000  -0.00000   0.00001   0.00001   2.05022
   R29        2.04979   0.00000   0.00000   0.00000   0.00000   2.04980
   R30        2.63362  -0.00006   0.00000  -0.00224  -0.00224   2.63138
   R31        2.62437   0.00006   0.00000   0.00225   0.00225   2.62662
   R32        2.04954  -0.00003  -0.00000  -0.00011  -0.00011   2.04943
   R33        2.63407   0.00000   0.00001   0.00194   0.00195   2.63602
   R34        3.36552   0.00007  -0.00000  -0.00026  -0.00026   3.36526
   R35        2.62597  -0.00003   0.00000  -0.00227  -0.00227   2.62370
   R36        2.05025  -0.00006   0.00002  -0.00043  -0.00041   2.04984
   R37        2.63548   0.00006  -0.00002   0.00234   0.00233   2.63781
   R38        2.05180   0.00002  -0.00000   0.00017   0.00017   2.05197
   R39        2.63891  -0.00001  -0.00001  -0.00211  -0.00212   2.63679
   R40        2.84334   0.00003  -0.00000   0.00014   0.00014   2.84348
   R41        2.05228  -0.00001   0.00000  -0.00024  -0.00023   2.05204
   R42        2.06416   0.00000   0.00000   0.00033   0.00033   2.06449
   R43        2.06988   0.00000   0.00000   0.00119   0.00120   2.07108
   R44        2.06562  -0.00001  -0.00001  -0.00153  -0.00153   2.06409
    A1        2.09111   0.00001  -0.00001   0.00012   0.00011   2.09122
    A2        2.10435   0.00001  -0.00001   0.00004   0.00003   2.10438
    A3        2.08772  -0.00002   0.00002  -0.00016  -0.00015   2.08757
    A4        2.09354   0.00003  -0.00001   0.00023   0.00022   2.09376
    A5        2.09603  -0.00001   0.00000  -0.00017  -0.00017   2.09587
    A6        2.09356  -0.00002   0.00000  -0.00006  -0.00006   2.09350
    A7        2.11999  -0.00001   0.00001  -0.00028  -0.00027   2.11972
    A8        2.10777  -0.00000  -0.00001  -0.00009  -0.00010   2.10767
    A9        2.05540   0.00001   0.00000   0.00036   0.00036   2.05576
   A10        2.04595   0.00001  -0.00000   0.00007   0.00006   2.04601
   A11        2.08720   0.00003  -0.00001   0.00027   0.00025   2.08746
   A12        2.14906  -0.00005   0.00001  -0.00051  -0.00050   2.14856
   A13        2.13480  -0.00000  -0.00001   0.00024   0.00023   2.13503
   A14        2.11152  -0.00001   0.00001   0.00000   0.00001   2.11153
   A15        2.03684   0.00001  -0.00000  -0.00024  -0.00024   2.03660
   A16        2.08013  -0.00003   0.00002  -0.00045  -0.00042   2.07971
   A17        2.09712   0.00001   0.00002   0.00017   0.00019   2.09731
   A18        2.10589   0.00003  -0.00004   0.00028   0.00024   2.10613
   A19        2.05139   0.00016   0.00008   0.00066   0.00074   2.05213
   A20        2.00519   0.00000  -0.00002  -0.00010  -0.00012   2.00507
   A21        2.04338   0.00012  -0.00002   0.00069   0.00066   2.04404
   A22        2.23428  -0.00012   0.00004  -0.00064  -0.00061   2.23367
   A23        2.20529   0.00055   0.00005   0.00361   0.00366   2.20895
   A24        2.01682  -0.00011  -0.00005  -0.00006  -0.00011   2.01671
   A25        2.30648   0.00042  -0.00002   0.00283   0.00281   2.30929
   A26        1.95983  -0.00032   0.00007  -0.00277  -0.00270   1.95713
   A27        2.11431   0.00001  -0.00004   0.00029   0.00025   2.11456
   A28        2.09957   0.00002   0.00001  -0.00010  -0.00009   2.09948
   A29        2.06902  -0.00003   0.00003  -0.00016  -0.00013   2.06889
   A30        2.10641   0.00002  -0.00002   0.00013   0.00011   2.10652
   A31        2.08767  -0.00002   0.00000  -0.00025  -0.00025   2.08742
   A32        2.08906   0.00000   0.00001   0.00013   0.00014   2.08920
   A33        2.10756   0.00001  -0.00001   0.00011   0.00009   2.10765
   A34        2.08006   0.00002  -0.00003   0.00040   0.00038   2.08044
   A35        2.09554  -0.00004   0.00004  -0.00051  -0.00047   2.09507
   A36        2.09947  -0.00001  -0.00000  -0.00006  -0.00006   2.09941
   A37        2.08803   0.00000   0.00001  -0.00002  -0.00001   2.08802
   A38        2.09569   0.00001  -0.00001   0.00008   0.00007   2.09575
   A39        2.09808   0.00000  -0.00001  -0.00002  -0.00003   2.09805
   A40        2.08838  -0.00001   0.00001  -0.00006  -0.00005   2.08833
   A41        2.09670   0.00000  -0.00000   0.00008   0.00007   2.09678
   A42        2.08568   0.00000   0.00001   0.00001   0.00002   2.08570
   A43        2.09801   0.00000  -0.00001   0.00004   0.00003   2.09804
   A44        2.09947  -0.00000  -0.00000  -0.00005  -0.00005   2.09942
   A45        2.09332   0.00002   0.00000   0.00010   0.00010   2.09342
   A46        2.09824  -0.00000   0.00001   0.00020   0.00021   2.09846
   A47        2.09138  -0.00002  -0.00001  -0.00032  -0.00033   2.09105
   A48        2.08232  -0.00005   0.00001  -0.00056  -0.00055   2.08177
   A49        2.15063   0.00004   0.00001   0.00265   0.00266   2.15329
   A50        2.04946   0.00001  -0.00001  -0.00211  -0.00211   2.04735
   A51        2.09673   0.00007  -0.00003   0.00069   0.00067   2.09740
   A52        2.09851  -0.00007   0.00005  -0.00127  -0.00122   2.09729
   A53        2.08768   0.00000  -0.00002   0.00058   0.00055   2.08824
   A54        2.11653  -0.00002   0.00002  -0.00017  -0.00015   2.11638
   A55        2.07885   0.00002  -0.00002   0.00041   0.00039   2.07924
   A56        2.08751   0.00001  -0.00000  -0.00024  -0.00025   2.08726
   A57        2.05726  -0.00004   0.00001  -0.00042  -0.00042   2.05684
   A58        2.11756  -0.00006   0.00001  -0.00401  -0.00403   2.11352
   A59        2.10832   0.00010  -0.00001   0.00431   0.00427   2.11259
   A60        2.11993   0.00002  -0.00001   0.00035   0.00035   2.12028
   A61        2.07797  -0.00002   0.00001  -0.00086  -0.00085   2.07712
   A62        2.08528   0.00000  -0.00000   0.00051   0.00050   2.08578
   A63        1.83888   0.00042  -0.00002   0.00349   0.00347   1.84236
   A64        1.94172  -0.00001   0.00002   0.00013   0.00014   1.94186
   A65        1.93373   0.00001  -0.00000  -0.00284  -0.00284   1.93089
   A66        1.93981   0.00002  -0.00003   0.00352   0.00349   1.94329
   A67        1.88051  -0.00002  -0.00001  -0.00568  -0.00570   1.87482
   A68        1.89078   0.00000  -0.00000   0.00360   0.00359   1.89436
   A69        1.87477  -0.00001   0.00002   0.00116   0.00118   1.87595
    D1        0.01914   0.00001  -0.00004   0.00167   0.00162   0.02077
    D2       -3.13392   0.00001  -0.00006   0.00117   0.00111  -3.13282
    D3       -3.12556   0.00000   0.00002   0.00031   0.00034  -3.12523
    D4        0.00455  -0.00000   0.00000  -0.00018  -0.00018   0.00437
    D5       -0.00153  -0.00001   0.00012  -0.00222  -0.00210  -0.00363
    D6        3.13027  -0.00001   0.00012  -0.00157  -0.00145   3.12882
    D7       -3.14004  -0.00000   0.00006  -0.00089  -0.00083  -3.14087
    D8       -0.00824   0.00000   0.00006  -0.00023  -0.00017  -0.00841
    D9       -0.00427   0.00001  -0.00010   0.00071   0.00062  -0.00365
   D10        3.12985  -0.00002  -0.00001  -0.00101  -0.00102   3.12883
   D11       -3.13440   0.00002  -0.00008   0.00121   0.00113  -3.13327
   D12       -0.00029  -0.00001   0.00001  -0.00051  -0.00050  -0.00079
   D13       -0.02734  -0.00003   0.00016  -0.00242  -0.00226  -0.02960
   D14        3.06851  -0.00005   0.00004  -0.00653  -0.00648   3.06203
   D15        3.12151  -0.00001   0.00007  -0.00074  -0.00067   3.12084
   D16       -0.06582  -0.00002  -0.00005  -0.00485  -0.00489  -0.07071
   D17        0.04583   0.00003  -0.00008   0.00186   0.00178   0.04761
   D18       -3.08890  -0.00002  -0.00006   0.00286   0.00281  -3.08609
   D19       -3.04826   0.00005   0.00004   0.00610   0.00614  -3.04213
   D20        0.10019  -0.00000   0.00006   0.00710   0.00716   0.10736
   D21       -2.75226   0.00003   0.00030   0.00321   0.00350  -2.74876
   D22        0.36377  -0.00008   0.00033   0.00098   0.00131   0.36509
   D23        0.34076   0.00001   0.00018  -0.00113  -0.00096   0.33980
   D24       -2.82639  -0.00010   0.00021  -0.00336  -0.00315  -2.82954
   D25       -0.03202  -0.00001  -0.00006   0.00044   0.00038  -0.03164
   D26        3.11941  -0.00001  -0.00006  -0.00022  -0.00028   3.11913
   D27        3.10298   0.00004  -0.00008  -0.00052  -0.00060   3.10238
   D28       -0.02877   0.00004  -0.00008  -0.00118  -0.00126  -0.03003
   D29        2.54725   0.00011  -0.00011  -0.00849  -0.00860   2.53864
   D30       -0.58785   0.00007  -0.00010  -0.00754  -0.00763  -0.59549
   D31       -0.42448  -0.00018   0.00036   0.01320   0.01356  -0.41092
   D32       -3.07995  -0.00029   0.00002  -0.00166  -0.00164  -3.08159
   D33        0.07349  -0.00025  -0.00000  -0.00059  -0.00059   0.07290
   D34        2.26651   0.00005  -0.00059  -0.00275  -0.00334   2.26317
   D35       -0.84920   0.00003  -0.00052  -0.00398  -0.00450  -0.85370
   D36       -0.88457   0.00002  -0.00057  -0.00358  -0.00415  -0.88872
   D37        2.28290   0.00001  -0.00050  -0.00481  -0.00530   2.27760
   D38       -0.90323  -0.00035  -0.00012   0.00339   0.00326  -0.89997
   D39        2.24991  -0.00031  -0.00015   0.00442   0.00428   2.25419
   D40       -3.09693  -0.00002   0.00008  -0.00133  -0.00125  -3.09818
   D41        0.03426  -0.00001   0.00005  -0.00093  -0.00088   0.03338
   D42        0.01922  -0.00000   0.00001  -0.00012  -0.00011   0.01911
   D43       -3.13277   0.00001  -0.00002   0.00028   0.00026  -3.13252
   D44        3.10231   0.00001  -0.00004   0.00108   0.00103   3.10334
   D45       -0.04608   0.00000   0.00004   0.00020   0.00024  -0.04584
   D46       -0.01407  -0.00001   0.00003  -0.00013  -0.00010  -0.01417
   D47        3.12073  -0.00002   0.00011  -0.00100  -0.00089   3.11984
   D48       -0.01273   0.00000  -0.00002   0.00006   0.00003  -0.01269
   D49        3.12833   0.00000  -0.00002   0.00006   0.00004   3.12837
   D50        3.13927  -0.00001   0.00001  -0.00034  -0.00033   3.13895
   D51       -0.00286  -0.00001   0.00001  -0.00033  -0.00032  -0.00317
   D52        0.00239   0.00001  -0.00006   0.00044   0.00038   0.00277
   D53        3.13683  -0.00000   0.00001  -0.00014  -0.00013   3.13671
   D54       -3.13236   0.00002  -0.00014   0.00132   0.00118  -3.13118
   D55        0.00209   0.00001  -0.00007   0.00074   0.00067   0.00276
   D56        0.00069  -0.00000  -0.00001   0.00025   0.00024   0.00093
   D57       -3.13403   0.00000  -0.00001   0.00011   0.00010  -3.13393
   D58       -3.14037  -0.00000  -0.00001   0.00024   0.00023  -3.14013
   D59        0.00810   0.00000  -0.00001   0.00010   0.00009   0.00819
   D60        0.00445  -0.00001   0.00005  -0.00050  -0.00045   0.00400
   D61        3.13916  -0.00001   0.00005  -0.00036  -0.00031   3.13885
   D62       -3.12997   0.00001  -0.00002   0.00008   0.00006  -3.12990
   D63        0.00474   0.00000  -0.00001   0.00022   0.00021   0.00495
   D64       -0.01997  -0.00001   0.00005  -0.00146  -0.00141  -0.02137
   D65       -3.11827   0.00010  -0.00022  -0.00093  -0.00115  -3.11941
   D66       -3.13822  -0.00004   0.00002  -0.00057  -0.00055  -3.13877
   D67        0.04666   0.00007  -0.00025  -0.00004  -0.00029   0.04637
   D68        0.02080   0.00001  -0.00004   0.00200   0.00196   0.02276
   D69       -3.12000  -0.00001  -0.00001   0.00236   0.00234  -3.11766
   D70        3.13915   0.00005  -0.00001   0.00111   0.00111   3.14026
   D71       -0.00165   0.00002   0.00002   0.00147   0.00149  -0.00016
   D72        0.00274   0.00001  -0.00004   0.00131   0.00127   0.00401
   D73        3.11961   0.00004  -0.00013   0.00140   0.00127   3.12088
   D74        3.10353  -0.00010   0.00021   0.00092   0.00114   3.10467
   D75       -0.06279  -0.00007   0.00012   0.00102   0.00114  -0.06164
   D76       -0.51412  -0.00010   0.00046   0.01580   0.01626  -0.49786
   D77        2.67001   0.00001   0.00020   0.01628   0.01648   2.68649
   D78        0.01433  -0.00001   0.00002  -0.00166  -0.00166   0.01267
   D79        3.12980   0.00001  -0.00000  -0.00194  -0.00196   3.12784
   D80       -3.10269  -0.00004   0.00010  -0.00173  -0.00163  -3.10432
   D81        0.01278  -0.00002   0.00008  -0.00201  -0.00194   0.01084
   D82       -0.01364   0.00002   0.00000   0.00211   0.00211  -0.01152
   D83        3.13756   0.00004  -0.00002   0.01524   0.01519  -3.13043
   D84       -3.12898  -0.00000   0.00002   0.00238   0.00241  -3.12657
   D85        0.02222   0.00002   0.00000   0.01551   0.01549   0.03770
   D86       -0.00395  -0.00002   0.00001  -0.00227  -0.00226  -0.00621
   D87        3.13685   0.00001  -0.00002  -0.00263  -0.00265   3.13421
   D88        3.12810  -0.00004   0.00003  -0.01538  -0.01538   3.11272
   D89       -0.01429  -0.00001  -0.00000  -0.01574  -0.01577  -0.03005
   D90       -0.33694   0.00000  -0.00109  -0.22001  -0.22110  -0.55804
   D91        1.75458  -0.00002  -0.00109  -0.22897  -0.23005   1.52453
   D92       -2.44556  -0.00001  -0.00108  -0.22708  -0.22816  -2.67372
   D93        2.81453   0.00002  -0.00111  -0.20647  -0.20757   2.60696
   D94       -1.37713   0.00000  -0.00110  -0.21543  -0.21652  -1.59365
   D95        0.70591   0.00001  -0.00109  -0.21354  -0.21464   0.49128
         Item               Value     Threshold  Converged?
 Maximum Force            0.000547     0.000450     NO 
 RMS     Force            0.000084     0.000300     YES
 Maximum Displacement     0.405849     0.001800     NO 
 RMS     Displacement     0.053894     0.001200     NO 
 Predicted change in Energy=-1.960049D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.474141   -2.835160    2.227038
      2          6           0       -2.821713   -2.498295    2.294669
      3          6           0       -3.433469   -1.865845    1.219941
      4          6           0       -2.723784   -1.550758    0.060266
      5          6           0       -1.366796   -1.864068    0.038635
      6          6           0       -0.737746   -2.514963    1.092439
      7          1           0       -0.990241   -3.342691    3.054320
      8          1           0       -3.398468   -2.738810    3.181281
      9          1           0       -4.485894   -1.608041    1.254132
     10          1           0        0.314742   -2.764028    1.038572
     11         53           0       -0.137059   -1.340668   -1.644824
     12          6           0       -3.463442   -0.948206   -1.140290
     13          8           0       -2.889294   -1.103022   -2.246848
     14          8           0       -4.555977   -0.400438   -0.915673
     15          6           0        1.886322   -0.793736   -1.256784
     16          6           0        2.377598   -0.316459   -0.104471
     17          6           0        3.827903    0.064301   -0.128103
     18          6           0        4.256426    1.312179    0.337848
     19          6           0        4.780011   -0.817519   -0.647596
     20          6           0        5.595406    1.675054    0.264215
     21          1           0        3.533298    2.006620    0.752305
     22          6           0        6.122010   -0.456345   -0.715951
     23          1           0        4.462718   -1.795360   -0.992926
     24          6           0        6.534607    0.791802   -0.262723
     25          1           0        5.906823    2.651781    0.619300
     26          1           0        6.846496   -1.156564   -1.118298
     27          1           0        7.580833    1.073700   -0.313065
     28          6           0        0.010457    1.769534    0.134666
     29          6           0        0.152893    0.898404    1.211608
     30          6           0       -0.883561    0.783981    2.138146
     31          6           0       -2.044749    1.528860    1.981756
     32          6           0       -2.211302    2.391637    0.897170
     33          6           0       -1.165666    2.493715   -0.021072
     34          1           0        0.805429    1.868682   -0.596330
     35          1           0       -0.795870    0.095598    2.971860
     36          1           0       -2.846077    1.417021    2.705941
     37          1           0       -1.269315    3.151722   -0.878655
     38         16           0        1.630037   -0.048146    1.517239
     39          6           0       -3.465426    3.207883    0.738888
     40          1           0       -4.333855    2.682115    1.142515
     41          1           0       -3.377998    4.158495    1.277251
     42          1           0       -3.657811    3.441595   -0.310596
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390684   0.000000
     3  C    2.406820   1.388985   0.000000
     4  C    2.811796   2.428986   1.395629   0.000000
     5  C    2.396591   2.758390   2.380467   1.392856   0.000000
     6  C    1.390006   2.405941   2.775704   2.437092   1.389198
     7  H    1.084501   2.155078   3.393432   3.896223   3.379715
     8  H    2.150093   1.084701   2.147125   3.406964   3.843057
     9  H    3.394558   2.155172   1.084080   2.129232   3.357343
    10  H    2.148862   3.389062   3.858589   3.414929   2.153455
    11  I    4.360345   4.905820   4.398751   3.105256   2.149473
    12  C    4.342443   3.822766   2.532519   1.533459   2.573828
    13  O    5.001862   4.751498   3.591191   2.355979   2.849671
    14  O    5.030132   4.208916   2.822816   2.373315   3.636454
    15  C    5.253297   6.138724   5.965212   4.853944   3.661488
    16  C    5.159039   6.127733   6.158179   5.251165   4.054141
    17  C    6.485771   7.526892   7.633492   6.750444   5.543582
    18  C    7.321807   8.273386   8.367342   7.549622   6.465191
    19  C    7.172783   8.322749   8.488106   7.572691   6.272911
    20  C    8.612387   9.611841   9.745356   8.925042   7.813356
    21  H    7.119840   7.940990   7.984392   7.230832   6.285099
    22  C    8.486545   9.655235   9.850967   8.946973   7.657238
    23  H    6.833421   8.022801   8.200702   7.267383   5.920479
    24  C    9.137495  10.242349  10.422280   9.555612   8.341261
    25  H    9.336486  10.272171  10.392823   9.615676   8.581118
    26  H    9.123702  10.340350  10.566367   9.650629   8.324495
    27  H   10.184491  11.303645  11.502429  10.640126   9.424131
    28  C    5.271173   5.558882   5.123908   4.301854   3.887044
    29  C    4.197361   4.643153   4.528039   3.949589   3.364011
    30  C    3.668087   3.815005   3.790344   3.626984   3.413740
    31  C    4.407996   4.113341   3.746055   3.692867   3.968287
    32  C    5.443470   5.122211   4.441174   4.062699   4.422815
    33  C    5.791897   5.746765   5.068413   4.334987   4.362831
    34  H    5.940873   6.370598   5.934120   4.957724   4.365222
    35  H    3.099057   3.360195   3.724702   3.860663   3.573521
    36  H    4.493618   3.936933   3.651087   3.977721   4.479770
    37  H    6.747595   6.663529   5.853516   5.011025   5.099909
    38  S    4.231687   5.140593   5.388089   4.830773   3.803267
    39  C    6.534384   5.949394   5.096582   4.863663   5.533469
    40  H    6.308287   5.518214   4.636877   4.656265   5.539835
    41  H    7.310129   6.757030   6.024868   5.874064   6.469186
    42  H    7.113765   6.539783   5.528272   5.092498   5.789713
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144263   0.000000
     8  H    3.390105   2.486031   0.000000
     9  H    3.859697   4.297589   2.484962   0.000000
    10  H    1.082896   2.470034   4.287163   4.942557   0.000000
    11  I    3.038487   5.178607   5.990232   5.233335   3.070943
    12  C    3.856063   5.426328   4.678297   2.685898   4.724333
    13  O    4.215872   6.060107   5.692069   3.880855   4.880448
    14  O    4.804438   6.093617   4.857247   2.484205   5.755826
    15  C    3.920102   5.775587   7.169989   6.897313   3.408896
    16  C    3.996421   5.520723   7.072969   7.114879   3.398899
    17  C    5.384002   6.704470   8.427923   8.592236   4.658634
    18  C    6.337048   7.521606   9.115538   9.262581   5.713436
    19  C    6.029485   7.305922   9.232507   9.492023   5.154677
    20  C    7.638784   8.736888  10.434618  10.648533   6.941937
    21  H    6.229143   7.374064   8.744622   8.810508   5.761956
    22  C    7.386774   8.551611  10.537437  10.850588   6.490618
    23  H    5.649018   6.964854   8.950550   9.228326   4.719217
    24  C    8.102980   9.204355  11.090193  11.380314   7.281760
    25  H    8.430267   9.456877  11.054893  11.249785   7.796034
    26  H    8.015817   9.143541  11.222707  11.586859   7.063982
    27  H    9.168026  10.213085  12.136340  12.460086   8.327735
    28  C    4.453544   5.971652   6.420888   5.733968   4.632798
    29  C    3.529662   4.763322   5.451707   5.272800   3.670088
    30  C    3.463783   4.228495   4.452296   4.413620   3.902993
    31  C    4.341849   5.098469   4.635130   4.040888   4.988554
    32  C    5.126814   6.247144   5.740036   4.615042   5.742975
    33  C    5.148774   6.599427   6.528383   5.429039   5.564019
    34  H    4.944661   6.611360   7.291918   6.596204   4.937173
    35  H    3.217240   3.444766   3.853731   4.412397   3.626089
    36  H    4.744360   5.120582   4.219244   3.734669   5.500187
    37  H    6.023214   7.597603   7.464231   6.127847   6.417250
    38  S    3.445582   4.481350   5.940923   6.317207   3.055345
    39  C    6.349504   7.375485   6.429068   4.949743   7.074121
    40  H    6.320137   7.150737   5.866681   4.294300   7.161056
    41  H    7.179146   8.070140   7.155318   5.872045   7.849498
    42  H    6.780551   8.029018   7.103370   5.350973   7.490740
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387241   0.000000
    13  O    2.827314   1.256218   0.000000
    14  O    4.576301   1.242633   2.245771   0.000000
    15  C    2.131615   5.353261   4.886961   6.463301   0.000000
    16  C    3.121730   5.965717   5.740088   6.981373   1.340511
    17  C    4.471611   7.430572   7.139500   8.433605   2.404139
    18  C    5.501936   8.178667   7.973403   9.064371   3.548961
    19  C    5.044376   8.259198   7.839474   9.349145   2.957214
    20  C    6.752790   9.535033   9.274334  10.428345   4.708043
    21  H    5.515623   7.827342   7.740445   8.603049   3.819812
    22  C    6.389114   9.607438   9.163265  10.680001   4.283385
    23  H    4.667940   7.972665   7.490242   9.126261   2.776812
    24  C    7.139242  10.186203   9.815142  11.173578   5.010853
    25  H    7.589099  10.191071   9.984239  11.006470   5.617447
    26  H    7.005795  10.312066   9.801127  11.429312   4.975354
    27  H    8.195646  11.258260  10.867437  12.240849   6.066744
    28  C    3.586322   4.591252   4.725648   5.163750   3.467760
    29  C    3.640978   4.692470   5.022104   5.327830   3.458478
    30  C    4.402529   4.517123   5.178022   4.920904   4.656930
    31  C    5.002555   4.230333   5.051847   4.292267   5.597849
    32  C    4.969338   4.107754   4.749438   4.071803   5.619310
    33  C    4.289184   4.287102   4.567438   4.546498   4.652843
    34  H    3.505360   5.143346   5.020579   5.830571   2.948389
    35  H    4.879618   5.011511   5.749263   5.431148   5.085912
    36  H    5.820033   4.557294   5.557212   4.398068   6.556389
    37  H    4.695806   4.657473   4.753854   4.839562   5.066327
    38  S    3.846022   5.815160   5.975404   6.656571   2.883884
    39  C    6.119593   4.561183   5.275457   4.116655   6.974013
    40  H    6.447103   4.375848   5.282215   3.713166   7.518562
    41  H    7.020186   5.650682   6.351509   5.194268   7.658916
    42  H    6.086534   4.471747   4.999323   3.991745   7.040647
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499640   0.000000
    18  C    2.525490   1.399265   0.000000
    19  C    2.513490   1.397852   2.404341   0.000000
    20  C    3.802150   2.423326   1.389233   2.776542   0.000000
    21  H    2.732473   2.152792   1.084867   3.389658   2.144868
    22  C    3.796590   2.424782   2.778232   1.391430   2.404350
    23  H    2.706330   2.146916   3.386785   1.084482   3.860979
    24  C    4.305114   2.805999   2.412797   2.411773   1.392802
    25  H    4.667946   3.402289   2.144192   3.861446   1.084924
    26  H    4.658826   3.403366   3.863097   2.146362   3.390373
    27  H    5.389778   3.890705   3.395916   3.396060   2.153323
    28  C    3.164161   4.189243   4.275361   5.482100   5.587250
    29  C    2.856093   3.999531   4.215880   5.273637   5.578681
    30  C    4.107975   5.277473   5.471703   6.511622   6.803136
    31  C    5.226347   6.409717   6.515688   7.680907   7.832196
    32  C    5.421723   6.552837   6.581001   7.846238   7.865038
    33  C    4.523136   5.554209   5.560929   6.834316   6.816428
    34  H    2.736509   3.551109   3.618254   4.797458   4.870515
    35  H    4.438976   5.566869   5.826130   6.710045   7.118598
    36  H    6.179818   7.375884   7.487617   8.625346   8.791316
    37  H    5.091918   6.006424   5.949590   7.238965   7.114148
    38  S    1.805764   2.747801   3.184237   3.898818   4.501516
    39  C    6.875549   7.989144   7.961251   9.279732   9.201823
    40  H    7.455872   8.664970   8.735968   9.925447  10.018773
    41  H    7.420328   8.406096   8.201733   9.747762   9.365666
    42  H    7.112779   8.214337   8.221316   9.457826   9.437855
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863082   0.000000
    23  H    4.285406   2.150099   0.000000
    24  C    3.393217   1.390512   3.394013   0.000000
    25  H    2.463238   3.389638   4.945884   2.152115   0.000000
    26  H    4.947946   1.084928   2.471067   2.150678   4.290189
    27  H    4.288111   2.152097   4.291428   1.084707   2.482328
    28  C    3.584424   6.559662   5.813997   6.608965   5.981669
    29  C    3.586954   6.417257   5.539939   6.550671   6.044242
    30  C    4.787907   7.665658   6.711133   7.797016   7.204505
    31  C    5.731877   8.826925   7.889632   8.898668   8.145227
    32  C    5.759310   8.953058   8.102219   8.966368   8.127044
    33  C    4.787028   7.892777   7.142784   7.889810   7.103180
    34  H    3.046164   5.803972   5.192133   5.839045   5.302379
    35  H    5.226866   7.858859   6.851861   8.042582   7.549484
    36  H    6.697816   9.779848   8.798834   9.859062   9.082509
    37  H    5.199652   8.226561   7.572508   8.176173   7.347842
    38  S    2.903376   5.033050   4.168665   5.284751   5.136809
    39  C    7.101081  10.366390   9.533471  10.336408   9.389494
    40  H    7.905735  11.073795  10.098890  11.120767  10.254080
    41  H    7.257558  10.748012  10.103411  10.581393   9.429262
    42  H    7.409519  10.535803   9.686809  10.531339   9.642134
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482283   0.000000
    28  C    7.540782   7.615461   0.000000
    29  C    7.379408   7.584830   1.392465   0.000000
    30  C    8.609525   8.816935   2.405102   1.394921   0.000000
    31  C    9.791632   9.905816   2.773722   2.412516   1.388402
    32  C    9.934563   9.954272   2.429946   2.813900   2.426412
    33  C    8.872608   8.865830   1.389949   2.408965   2.768573
    34  H    6.776360   6.827762   1.084512   2.153109   3.392141
    35  H    8.758028   9.050778   3.391445   2.154794   1.084730
    36  H   10.732852  10.860604   3.859470   3.390548   2.138831
    37  H    9.191580   9.108414   2.138944   3.386638   3.854361
    38  S    5.948621   6.326178   2.799733   1.780820   2.719584
    39  C   11.350474  11.299609   3.809946   4.318494   3.807788
    40  H   12.035239  12.110553   4.552099   4.828800   4.061862
    41  H   11.769825  11.495262   4.300496   4.806214   4.283772
    42  H   11.495039  11.485385   4.055889   4.827670   4.555844
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.395869   0.000000
    33  C    2.390617   1.395329   0.000000
    34  H    3.858175   3.406566   2.146346   0.000000
    35  H    2.143419   3.402878   3.852967   4.294178   0.000000
    36  H    1.085854   2.150457   3.379297   4.943934   2.453614
    37  H    3.378895   2.149098   1.085894   2.455700   4.938675
    38  S    4.025763   4.592702   4.079633   2.970081   2.832245
    39  C    2.526294   1.504705   2.525167   4.670810   4.668940
    40  H    2.697097   2.156340   3.380362   5.486118   4.749095
    41  H    3.031314   2.151146   3.058030   5.123925   5.103549
    42  H    3.393436   2.157197   2.681994   4.740908   5.491896
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283070   0.000000
    38  S    4.857502   4.938189   0.000000
    39  C    2.731314   2.728095   6.096826   0.000000
    40  H    2.501649   3.700954   6.569836   1.092481   0.000000
    41  H    3.136842   3.179318   6.544756   1.095967   1.763949
    42  H    3.722540   2.472171   6.593983   1.092269   1.773521
                   41         42
    41  H    0.000000
    42  H    1.764511   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.931910   -0.920298    3.075803
      2          6           0       -3.239750   -0.512053    2.837278
      3          6           0       -3.728534   -0.474048    1.537691
      4          6           0       -2.932572   -0.834650    0.449486
      5          6           0       -1.615303   -1.199933    0.716733
      6          6           0       -1.110161   -1.265477    2.009175
      7          1           0       -1.544867   -0.968165    4.087756
      8          1           0       -3.882206   -0.233896    3.665803
      9          1           0       -4.749524   -0.169192    1.338013
     10          1           0       -0.087220   -1.572784    2.187553
     11         53           0       -0.254884   -1.679120   -0.876965
     12          6           0       -3.545102   -0.878075   -0.955653
     13          8           0       -2.934446   -1.607446   -1.776141
     14          8           0       -4.585992   -0.224901   -1.140178
     15          6           0        1.791487   -1.138785   -0.623617
     16          6           0        2.269910   -0.175545    0.176539
     17          6           0        3.750828    0.049261    0.103991
     18          6           0        4.280323    1.331640   -0.077891
     19          6           0        4.633047   -1.031745    0.188289
     20          6           0        5.651350    1.522707   -0.195145
     21          1           0        3.611790    2.183984   -0.137131
     22          6           0        6.006631   -0.839658    0.076718
     23          1           0        4.235509   -2.027757    0.349611
     24          6           0        6.520976    0.437506   -0.117768
     25          1           0        6.042442    2.523067   -0.348072
     26          1           0        6.675310   -1.690924    0.149400
     27          1           0        7.591710    0.589031   -0.202375
     28          6           0        0.118978    1.887651   -0.885831
     29          6           0        0.117026    1.674841    0.490275
     30          6           0       -0.971289    2.110410    1.246355
     31          6           0       -2.040966    2.744478    0.628773
     32          6           0       -2.063440    2.947740   -0.752035
     33          6           0       -0.967684    2.505181   -1.493926
     34          1           0        0.955918    1.553060   -1.488944
     35          1           0       -0.996657    1.935037    2.316513
     36          1           0       -2.885172    3.065102    1.231762
     37          1           0       -0.960061    2.643341   -2.570968
     38         16           0        1.472459    0.923135    1.367235
     39          6           0       -3.218068    3.648041   -1.415772
     40          1           0       -4.154949    3.454544   -0.888202
     41          1           0       -3.061455    4.732755   -1.419207
     42          1           0       -3.332189    3.329664   -2.454359
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2626314           0.1132706           0.1009329
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.3695590222 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.3325174336 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.3271028570 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.20D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  9.10D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Lowest energy guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999943    0.010619   -0.000041   -0.000886 Ang=   1.22 deg.
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999892    0.014639    0.000033   -0.001155 Ang=   1.68 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37871427.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.11D-14 for    417.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.84D-15 for   2536   2327.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.18D-14 for    417.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.25D-15 for   3037   2536.
 Error on total polarization charges =  0.06426
 SCF Done:  E(RwB97XD) =  -8316.25186118     A.U. after   15 cycles
            NFock= 15  Conv=0.44D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000015729    0.000039361    0.000044474
      2        6           0.000028903   -0.000003566    0.000058874
      3        6           0.000006044   -0.000009729   -0.000005920
      4        6          -0.000035641   -0.000068150   -0.000026363
      5        6           0.000218556   -0.000048055    0.000031435
      6        6          -0.000044223    0.000017374    0.000046348
      7        1          -0.000008913   -0.000001392    0.000005278
      8        1           0.000007769    0.000002053   -0.000004815
      9        1          -0.000015366    0.000007557   -0.000016949
     10        1          -0.000065251   -0.000046270   -0.000079751
     11       53          -0.000102838    0.000169629    0.000033507
     12        6          -0.000001320    0.000005783   -0.000065052
     13        8           0.000044001    0.000052987    0.000132940
     14        8          -0.000058008   -0.000036575   -0.000064851
     15        6           0.000046556   -0.000017305    0.000033675
     16        6           0.000046751    0.000182981   -0.000020389
     17        6           0.000026978   -0.000067275   -0.000030705
     18        6          -0.000008828   -0.000003702   -0.000000573
     19        6          -0.000003773   -0.000028585    0.000001995
     20        6          -0.000018920   -0.000010314   -0.000020000
     21        1           0.000000339    0.000013555   -0.000006894
     22        6          -0.000012506    0.000004436    0.000020097
     23        1          -0.000035755    0.000020282   -0.000012648
     24        6           0.000012185    0.000011101   -0.000006167
     25        1           0.000003872   -0.000005020    0.000004687
     26        1           0.000005781    0.000006484    0.000001962
     27        1          -0.000001266    0.000005952   -0.000001826
     28        6           0.000058494   -0.000275052   -0.000151734
     29        6           0.000101384    0.000174858    0.000000766
     30        6          -0.000214975   -0.000162756   -0.000115318
     31        6          -0.000071058   -0.000115215   -0.000042257
     32        6           0.000322425    0.000554342   -0.000052133
     33        6          -0.000083977   -0.000001805    0.000010196
     34        1          -0.000013308    0.000006157   -0.000027311
     35        1          -0.000035842   -0.000139672    0.000042926
     36        1           0.000040759    0.000107022    0.000096440
     37        1           0.000034627    0.000095235    0.000069161
     38       16          -0.000057064   -0.000082671    0.000044152
     39        6           0.000123907    0.000267209    0.000478929
     40        1          -0.000153758   -0.000151905   -0.000119458
     41        1           0.000029259   -0.000228692   -0.000107531
     42        1          -0.000100270   -0.000240650   -0.000179195
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000554342 RMS     0.000108962

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000684070 RMS     0.000109270
 Search for a local minimum.
 Step number  89 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8   10   14   15   70
                                                     76   79   82   83   85
                                                     86   87   88   89
 DE=  1.98D-05 DEPred=-1.96D-05 R=-1.01D+00
 Trust test=-1.01D+00 RLast= 5.41D-01 DXMaxT set to 5.00D-02
 ITU= -1 -1  0  1  0 -1  1  1  1 -1  1 -1  1 -1 -1  1  1 -1 -1  0
 ITU=  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1  1  1 -1 -1  0 -1
 ITU=  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1  1
 ITU=  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0  1
 ITU=  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00007   0.00249   0.00422   0.00614   0.01064
     Eigenvalues ---    0.01490   0.01637   0.01685   0.01698   0.01746
     Eigenvalues ---    0.01770   0.01829   0.01861   0.01978   0.02082
     Eigenvalues ---    0.02185   0.02234   0.02303   0.02368   0.02397
     Eigenvalues ---    0.02436   0.02506   0.02547   0.02665   0.02687
     Eigenvalues ---    0.02745   0.02782   0.02881   0.02895   0.02935
     Eigenvalues ---    0.02960   0.03030   0.03303   0.04434   0.05693
     Eigenvalues ---    0.06073   0.06406   0.09596   0.10533   0.10672
     Eigenvalues ---    0.10721   0.11154   0.11168   0.11404   0.11518
     Eigenvalues ---    0.11694   0.11849   0.12154   0.12180   0.12231
     Eigenvalues ---    0.12276   0.12461   0.12515   0.12611   0.13650
     Eigenvalues ---    0.13937   0.14907   0.15733   0.16922   0.18107
     Eigenvalues ---    0.18369   0.18752   0.18880   0.18945   0.19266
     Eigenvalues ---    0.19359   0.19476   0.19490   0.20042   0.20583
     Eigenvalues ---    0.21258   0.21722   0.22791   0.24148   0.25420
     Eigenvalues ---    0.27228   0.27950   0.28733   0.29651   0.32436
     Eigenvalues ---    0.32580   0.33360   0.33766   0.34077   0.34772
     Eigenvalues ---    0.35461   0.36041   0.36063   0.36078   0.36112
     Eigenvalues ---    0.36164   0.36229   0.36254   0.36284   0.36379
     Eigenvalues ---    0.36470   0.36517   0.37278   0.37830   0.39791
     Eigenvalues ---    0.41682   0.42282   0.42361   0.42565   0.43072
     Eigenvalues ---    0.46487   0.47312   0.47733   0.47834   0.47877
     Eigenvalues ---    0.48050   0.49667   0.51563   0.51727   0.52472
     Eigenvalues ---    0.54806   0.59683   0.73895   0.83511   2.13225
 Eigenvalue     1 is   6.93D-05 Eigenvector:
                          D91       D92       D94       D90       D95
   1                   -0.41792  -0.41275  -0.40461  -0.40435  -0.39945
                          D93       D77       D76       D31       D29
   1                   -0.39104  -0.05270  -0.04485  -0.03854   0.03672
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    89   88   87   86   85   84   83   82   81   80
 RFO step:  Lambda=-5.92929485D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 DIIS inversion failure, remove point   4.
 RFO-DIIS uses    2 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.27930    0.00000    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.72070    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.03659112 RMS(Int)=  0.00226965
 Iteration  2 RMS(Cart)=  0.00235719 RMS(Int)=  0.00000656
 Iteration  3 RMS(Cart)=  0.00000864 RMS(Int)=  0.00000096
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000096
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62801  -0.00001  -0.00006   0.00000  -0.00006   2.62795
    R2        2.62673   0.00006   0.00001   0.00000   0.00001   2.62674
    R3        2.04941   0.00000   0.00000   0.00000   0.00000   2.04941
    R4        2.62480   0.00004   0.00004   0.00000   0.00004   2.62484
    R5        2.04979  -0.00001  -0.00003   0.00000  -0.00003   2.04976
    R6        2.63736   0.00001  -0.00002   0.00000  -0.00002   2.63733
    R7        2.04861   0.00002   0.00002   0.00000   0.00002   2.04864
    R8        2.63212   0.00002   0.00016   0.00000   0.00016   2.63228
    R9        2.89782   0.00001  -0.00004   0.00000  -0.00004   2.89778
   R10        2.62520  -0.00002  -0.00011   0.00000  -0.00011   2.62510
   R11        4.06192   0.00006   0.00071   0.00000   0.00071   4.06263
   R12        2.04638  -0.00005  -0.00000   0.00000  -0.00000   2.04638
   R13        4.02817  -0.00001   0.00097   0.00000   0.00097   4.02913
   R14        2.37391  -0.00010  -0.00010   0.00000  -0.00010   2.37381
   R15        2.34824   0.00002   0.00004   0.00000   0.00004   2.34828
   R16        2.53320  -0.00017   0.00007   0.00000   0.00007   2.53326
   R17        2.83391  -0.00004  -0.00025   0.00000  -0.00025   2.83366
   R18        3.41240  -0.00011   0.00004   0.00000   0.00004   3.41244
   R19        2.64423  -0.00001   0.00002   0.00000   0.00002   2.64425
   R20        2.64156  -0.00003   0.00006   0.00000   0.00006   2.64162
   R21        2.62527  -0.00001   0.00003   0.00000   0.00003   2.62530
   R22        2.05010   0.00001  -0.00001   0.00000  -0.00001   2.05009
   R23        2.62942   0.00000  -0.00006   0.00000  -0.00006   2.62937
   R24        2.04937  -0.00000  -0.00001   0.00000  -0.00001   2.04936
   R25        2.63201  -0.00000  -0.00006   0.00000  -0.00006   2.63195
   R26        2.05021  -0.00000   0.00000   0.00000   0.00000   2.05021
   R27        2.62769   0.00000   0.00006   0.00000   0.00006   2.62774
   R28        2.05022  -0.00000  -0.00000   0.00000  -0.00000   2.05021
   R29        2.04980   0.00000  -0.00000   0.00000  -0.00000   2.04980
   R30        2.63138   0.00003   0.00134   0.00000   0.00134   2.63272
   R31        2.62662   0.00008  -0.00137   0.00000  -0.00137   2.62525
   R32        2.04943   0.00001   0.00004   0.00000   0.00004   2.04947
   R33        2.63602   0.00009  -0.00125   0.00000  -0.00125   2.63477
   R34        3.36526  -0.00006   0.00011   0.00000   0.00011   3.36537
   R35        2.62370  -0.00005   0.00134   0.00000   0.00134   2.62504
   R36        2.04984   0.00012   0.00018   0.00000   0.00018   2.05002
   R37        2.63781   0.00005  -0.00133   0.00000  -0.00133   2.63648
   R38        2.05197   0.00002  -0.00009   0.00000  -0.00009   2.05188
   R39        2.63679  -0.00006   0.00130   0.00000   0.00130   2.63809
   R40        2.84348  -0.00011   0.00004   0.00000   0.00004   2.84352
   R41        2.05204   0.00000   0.00015   0.00000   0.00015   2.05219
   R42        2.06449   0.00015  -0.00021   0.00000  -0.00021   2.06428
   R43        2.07108  -0.00025  -0.00086   0.00000  -0.00086   2.07022
   R44        2.06409   0.00014   0.00103   0.00000   0.00103   2.06512
    A1        2.09122   0.00000  -0.00002   0.00000  -0.00002   2.09120
    A2        2.10438  -0.00002   0.00002   0.00000   0.00002   2.10440
    A3        2.08757   0.00001   0.00000   0.00000   0.00000   2.08757
    A4        2.09376  -0.00002  -0.00010   0.00000  -0.00010   2.09365
    A5        2.09587   0.00001   0.00009   0.00000   0.00009   2.09595
    A6        2.09350   0.00001   0.00002   0.00000   0.00002   2.09352
    A7        2.11972  -0.00001   0.00011   0.00000   0.00011   2.11983
    A8        2.10767   0.00002   0.00002   0.00000   0.00002   2.10769
    A9        2.05576  -0.00001  -0.00013   0.00000  -0.00013   2.05563
   A10        2.04601   0.00004   0.00004   0.00000   0.00004   2.04605
   A11        2.08746   0.00011  -0.00020   0.00000  -0.00020   2.08726
   A12        2.14856  -0.00015   0.00026   0.00000   0.00026   2.14882
   A13        2.13503  -0.00005  -0.00022   0.00000  -0.00022   2.13481
   A14        2.11153  -0.00014  -0.00014   0.00000  -0.00014   2.11139
   A15        2.03660   0.00019   0.00036   0.00000   0.00036   2.03696
   A16        2.07971   0.00003   0.00022   0.00000   0.00022   2.07993
   A17        2.09731   0.00003  -0.00007   0.00000  -0.00007   2.09724
   A18        2.10613  -0.00006  -0.00015   0.00000  -0.00015   2.10598
   A19        2.05213  -0.00014  -0.00047   0.00000  -0.00047   2.05167
   A20        2.00507  -0.00016   0.00007   0.00000   0.00007   2.00515
   A21        2.04404   0.00015  -0.00011   0.00000  -0.00011   2.04393
   A22        2.23367   0.00001   0.00006   0.00000   0.00006   2.23374
   A23        2.20895  -0.00063  -0.00183   0.00000  -0.00183   2.20712
   A24        2.01671   0.00018   0.00033   0.00000   0.00033   2.01704
   A25        2.30929  -0.00060  -0.00157   0.00000  -0.00157   2.30772
   A26        1.95713   0.00042   0.00124   0.00000   0.00124   1.95836
   A27        2.11456   0.00002   0.00006   0.00000   0.00006   2.11462
   A28        2.09948  -0.00005  -0.00000   0.00000  -0.00000   2.09948
   A29        2.06889   0.00003  -0.00007   0.00000  -0.00007   2.06881
   A30        2.10652  -0.00002   0.00002   0.00000   0.00002   2.10654
   A31        2.08742   0.00002   0.00015   0.00000   0.00015   2.08757
   A32        2.08920   0.00000  -0.00017   0.00000  -0.00017   2.08903
   A33        2.10765  -0.00001   0.00003   0.00000   0.00003   2.10768
   A34        2.08044  -0.00003  -0.00016   0.00000  -0.00016   2.08028
   A35        2.09507   0.00004   0.00013   0.00000   0.00013   2.09520
   A36        2.09941   0.00001   0.00006   0.00000   0.00006   2.09947
   A37        2.08802  -0.00000  -0.00005   0.00000  -0.00005   2.08797
   A38        2.09575  -0.00001  -0.00001   0.00000  -0.00001   2.09574
   A39        2.09805   0.00000   0.00004   0.00000   0.00004   2.09809
   A40        2.08833   0.00001  -0.00001   0.00000  -0.00001   2.08833
   A41        2.09678  -0.00001  -0.00004   0.00000  -0.00004   2.09674
   A42        2.08570  -0.00001  -0.00007   0.00000  -0.00007   2.08563
   A43        2.09804  -0.00000   0.00001   0.00000   0.00001   2.09806
   A44        2.09942   0.00001   0.00006   0.00000   0.00006   2.09948
   A45        2.09342  -0.00003  -0.00011   0.00000  -0.00011   2.09332
   A46        2.09846   0.00004  -0.00006   0.00000  -0.00006   2.09840
   A47        2.09105  -0.00001   0.00019   0.00000   0.00019   2.09124
   A48        2.08177   0.00007   0.00030   0.00000   0.00030   2.08207
   A49        2.15329  -0.00016  -0.00153   0.00000  -0.00153   2.15176
   A50        2.04735   0.00009   0.00121   0.00000   0.00121   2.04856
   A51        2.09740  -0.00008  -0.00025   0.00000  -0.00025   2.09714
   A52        2.09729   0.00005   0.00046   0.00000   0.00046   2.09775
   A53        2.08824   0.00003  -0.00019   0.00000  -0.00019   2.08804
   A54        2.11638   0.00002  -0.00003   0.00000  -0.00003   2.11635
   A55        2.07924  -0.00001  -0.00017   0.00000  -0.00017   2.07907
   A56        2.08726  -0.00001   0.00021   0.00000   0.00021   2.08747
   A57        2.05684   0.00007   0.00024   0.00000   0.00024   2.05708
   A58        2.11352  -0.00027   0.00256   0.00000   0.00257   2.11609
   A59        2.11259   0.00021  -0.00267   0.00000  -0.00267   2.10993
   A60        2.12028  -0.00005  -0.00014   0.00000  -0.00014   2.12014
   A61        2.07712   0.00004   0.00046   0.00000   0.00046   2.07758
   A62        2.08578   0.00001  -0.00032   0.00000  -0.00032   2.08546
   A63        1.84236  -0.00068  -0.00184   0.00000  -0.00184   1.84052
   A64        1.94186  -0.00000  -0.00018   0.00000  -0.00018   1.94168
   A65        1.93089   0.00003   0.00223   0.00000   0.00223   1.93311
   A66        1.94329  -0.00016  -0.00249   0.00000  -0.00249   1.94080
   A67        1.87482   0.00010   0.00384   0.00000   0.00384   1.87866
   A68        1.89436  -0.00012  -0.00263   0.00000  -0.00263   1.89174
   A69        1.87595   0.00016  -0.00067   0.00000  -0.00067   1.87528
    D1        0.02077   0.00001  -0.00080   0.00000  -0.00080   0.01997
    D2       -3.13282  -0.00001  -0.00055   0.00000  -0.00055  -3.13337
    D3       -3.12523   0.00003  -0.00024   0.00000  -0.00024  -3.12547
    D4        0.00437   0.00001   0.00000   0.00000   0.00000   0.00438
    D5       -0.00363   0.00004   0.00084   0.00000   0.00084  -0.00279
    D6        3.12882   0.00004   0.00069   0.00000   0.00069   3.12951
    D7       -3.14087   0.00002   0.00029   0.00000   0.00029  -3.14057
    D8       -0.00841   0.00002   0.00014   0.00000   0.00014  -0.00827
    D9       -0.00365  -0.00004  -0.00009   0.00000  -0.00009  -0.00374
   D10        3.12883  -0.00002   0.00046   0.00000   0.00046   3.12928
   D11       -3.13327  -0.00002  -0.00034   0.00000  -0.00034  -3.13361
   D12       -0.00079   0.00000   0.00021   0.00000   0.00021  -0.00058
   D13       -0.02960   0.00002   0.00089   0.00000   0.00089  -0.02872
   D14        3.06203   0.00001   0.00323   0.00000   0.00323   3.06526
   D15        3.12084   0.00000   0.00036   0.00000   0.00036   3.12120
   D16       -0.07071  -0.00001   0.00270   0.00000   0.00270  -0.06801
   D17        0.04761   0.00002  -0.00085   0.00000  -0.00085   0.04676
   D18       -3.08609   0.00000  -0.00190   0.00000  -0.00190  -3.08799
   D19       -3.04213   0.00003  -0.00327   0.00000  -0.00327  -3.04540
   D20        0.10736   0.00001  -0.00432   0.00000  -0.00432   0.10304
   D21       -2.74876  -0.00008  -0.00344   0.00000  -0.00344  -2.75220
   D22        0.36509  -0.00007  -0.00266   0.00000  -0.00266   0.36242
   D23        0.33980  -0.00009  -0.00096   0.00000  -0.00096   0.33884
   D24       -2.82954  -0.00008  -0.00018   0.00000  -0.00018  -2.82972
   D25       -0.03164  -0.00005  -0.00000   0.00000  -0.00000  -0.03164
   D26        3.11913  -0.00006   0.00015   0.00000   0.00015   3.11928
   D27        3.10238  -0.00003   0.00100   0.00000   0.00100   3.10338
   D28       -0.03003  -0.00003   0.00115   0.00000   0.00115  -0.02888
   D29        2.53864   0.00015   0.00485   0.00000   0.00485   2.54349
   D30       -0.59549   0.00013   0.00386   0.00000   0.00386  -0.59162
   D31       -0.41092   0.00002  -0.00793   0.00000  -0.00793  -0.41885
   D32       -3.08159  -0.00008   0.00164   0.00000   0.00164  -3.07995
   D33        0.07290  -0.00003   0.00136   0.00000   0.00136   0.07426
   D34        2.26317  -0.00001   0.00393   0.00000   0.00393   2.26710
   D35       -0.85370   0.00000   0.00445   0.00000   0.00445  -0.84925
   D36       -0.88872  -0.00005   0.00413   0.00000   0.00413  -0.88459
   D37        2.27760  -0.00004   0.00465   0.00000   0.00465   2.28225
   D38       -0.89997  -0.00002  -0.00193   0.00000  -0.00193  -0.90190
   D39        2.25419   0.00003  -0.00220   0.00000  -0.00220   2.25199
   D40       -3.09818   0.00001   0.00052   0.00000   0.00052  -3.09766
   D41        0.03338   0.00000   0.00037   0.00000   0.00037   0.03374
   D42        0.01911   0.00000   0.00001   0.00000   0.00001   0.01913
   D43       -3.13252  -0.00001  -0.00014   0.00000  -0.00014  -3.13266
   D44        3.10334  -0.00000  -0.00060   0.00000  -0.00060   3.10274
   D45       -0.04584   0.00000  -0.00046   0.00000  -0.00046  -0.04630
   D46       -0.01417   0.00001  -0.00009   0.00000  -0.00009  -0.01426
   D47        3.11984   0.00001   0.00004   0.00000   0.00004   3.11988
   D48       -0.01269  -0.00001   0.00009   0.00000   0.00009  -0.01260
   D49        3.12837  -0.00000   0.00005   0.00000   0.00005   3.12842
   D50        3.13895   0.00001   0.00024   0.00000   0.00024   3.13919
   D51       -0.00317   0.00001   0.00020   0.00000   0.00020  -0.00297
   D52        0.00277  -0.00001   0.00007   0.00000   0.00007   0.00284
   D53        3.13671  -0.00000   0.00005   0.00000   0.00005   3.13675
   D54       -3.13118  -0.00002  -0.00007   0.00000  -0.00007  -3.13125
   D55        0.00276  -0.00001  -0.00009   0.00000  -0.00009   0.00267
   D56        0.00093   0.00000  -0.00012   0.00000  -0.00012   0.00081
   D57       -3.13393   0.00000  -0.00005   0.00000  -0.00005  -3.13398
   D58       -3.14013   0.00000  -0.00007   0.00000  -0.00007  -3.14021
   D59        0.00819  -0.00000  -0.00001   0.00000  -0.00001   0.00818
   D60        0.00400   0.00001   0.00004   0.00000   0.00004   0.00404
   D61        3.13885   0.00001  -0.00003   0.00000  -0.00003   3.13882
   D62       -3.12990  -0.00000   0.00006   0.00000   0.00006  -3.12984
   D63        0.00495  -0.00000  -0.00001   0.00000  -0.00001   0.00495
   D64       -0.02137   0.00009   0.00153   0.00000   0.00153  -0.01984
   D65       -3.11941   0.00004   0.00197   0.00000   0.00196  -3.11745
   D66       -3.13877   0.00004   0.00049   0.00000   0.00049  -3.13828
   D67        0.04637  -0.00001   0.00093   0.00000   0.00093   0.04730
   D68        0.02276  -0.00006  -0.00144   0.00000  -0.00144   0.02132
   D69       -3.11766  -0.00005  -0.00198   0.00000  -0.00198  -3.11964
   D70        3.14026  -0.00001  -0.00041   0.00000  -0.00041   3.13985
   D71       -0.00016   0.00000  -0.00095   0.00000  -0.00095  -0.00111
   D72        0.00401  -0.00009  -0.00137   0.00000  -0.00137   0.00264
   D73        3.12088  -0.00007  -0.00085   0.00000  -0.00085   3.12003
   D74        3.10467  -0.00005  -0.00184   0.00000  -0.00184   3.10283
   D75       -0.06164  -0.00003  -0.00133   0.00000  -0.00133  -0.06297
   D76       -0.49786  -0.00010  -0.00941   0.00000  -0.00941  -0.50727
   D77        2.68649  -0.00015  -0.00897   0.00000  -0.00897   2.67752
   D78        0.01267   0.00006   0.00109   0.00000   0.00109   0.01376
   D79        3.12784   0.00005   0.00175   0.00000   0.00176   3.12959
   D80       -3.10432   0.00003   0.00057   0.00000   0.00057  -3.10375
   D81        0.01084   0.00003   0.00123   0.00000   0.00123   0.01208
   D82       -0.01152  -0.00002  -0.00094   0.00000  -0.00094  -0.01247
   D83       -3.13043  -0.00018  -0.00992   0.00000  -0.00991  -3.14035
   D84       -3.12657  -0.00002  -0.00160   0.00000  -0.00160  -3.12817
   D85        0.03770  -0.00017  -0.01058   0.00000  -0.01057   0.02713
   D86       -0.00621   0.00002   0.00111   0.00000   0.00111  -0.00509
   D87        3.13421   0.00001   0.00166   0.00000   0.00166   3.13586
   D88        3.11272   0.00017   0.01011   0.00000   0.01012   3.12284
   D89       -0.03005   0.00016   0.01066   0.00000   0.01066  -0.01939
   D90       -0.55804  -0.00003   0.15617   0.00000   0.15617  -0.40187
   D91        1.52453   0.00011   0.16236   0.00000   0.16236   1.68689
   D92       -2.67372   0.00023   0.16136   0.00000   0.16136  -2.51237
   D93        2.60696  -0.00019   0.14689   0.00000   0.14689   2.75385
   D94       -1.59365  -0.00005   0.15308   0.00000   0.15308  -1.44057
   D95        0.49128   0.00007   0.15208   0.00000   0.15208   0.64335
         Item               Value     Threshold  Converged?
 Maximum Force            0.000684     0.000450     NO 
 RMS     Force            0.000109     0.000300     YES
 Maximum Displacement     0.277700     0.001800     NO 
 RMS     Displacement     0.036606     0.001200     NO 
 Predicted change in Energy=-2.908433D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.467842   -2.853904    2.222930
      2          6           0       -2.816244   -2.521664    2.296029
      3          6           0       -3.432054   -1.882612    1.227515
      4          6           0       -2.725762   -1.556163    0.068925
      5          6           0       -1.368011   -1.866082    0.041546
      6          6           0       -0.735063   -2.523390    1.088940
      7          1           0       -0.980600   -3.366271    3.045255
      8          1           0       -3.390410   -2.770650    3.181966
      9          1           0       -4.485080   -1.627832    1.265982
     10          1           0        0.317899   -2.769436    1.030688
     11         53           0       -0.144174   -1.328538   -1.642238
     12          6           0       -3.469273   -0.942488   -1.123562
     13          8           0       -2.896551   -1.082973   -2.232711
     14          8           0       -4.562761   -0.400013   -0.890757
     15          6           0        1.881845   -0.787949   -1.256269
     16          6           0        2.374074   -0.314406   -0.102783
     17          6           0        3.824543    0.065267   -0.125502
     18          6           0        4.254733    1.309597    0.348372
     19          6           0        4.775262   -0.813572   -0.652618
     20          6           0        5.593862    1.672042    0.275066
     21          1           0        3.532891    2.001834    0.768699
     22          6           0        6.117353   -0.452809   -0.720730
     23          1           0        4.456608   -1.788732   -1.004196
     24          6           0        6.531597    0.791918   -0.259576
     25          1           0        5.906507    2.646063    0.636447
     26          1           0        6.840698   -1.150707   -1.129115
     27          1           0        7.577920    1.073485   -0.309696
     28          6           0        0.019963    1.783452    0.142142
     29          6           0        0.151094    0.900603    1.211869
     30          6           0       -0.893025    0.778796    2.127809
     31          6           0       -2.051158    1.529373    1.969715
     32          6           0       -2.206103    2.403401    0.893351
     33          6           0       -1.151930    2.512711   -0.015292
     34          1           0        0.821433    1.887913   -0.581008
     35          1           0       -0.814636    0.081155    2.954847
     36          1           0       -2.858286    1.412971    2.686634
     37          1           0       -1.246480    3.181268   -0.865840
     38         16           0        1.624912   -0.050746    1.518975
     39          6           0       -3.460123    3.217474    0.723290
     40          1           0       -4.303512    2.759013    1.244614
     41          1           0       -3.326680    4.225783    1.130298
     42          1           0       -3.723076    3.322375   -0.332217
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390653   0.000000
     3  C    2.406739   1.389005   0.000000
     4  C    2.811802   2.429068   1.395617   0.000000
     5  C    2.396705   2.758598   2.380561   1.392941   0.000000
     6  C    1.390013   2.405905   2.775529   2.436973   1.389141
     7  H    1.084501   2.155061   3.393383   3.896231   3.379781
     8  H    2.150105   1.084687   2.147144   3.407017   3.843252
     9  H    3.394514   2.155214   1.084092   2.129151   3.357399
    10  H    2.148825   3.389002   3.858413   3.414805   2.153310
    11  I    4.361005   4.906471   4.399163   3.105558   2.149851
    12  C    4.342608   3.822806   2.532347   1.533438   2.574063
    13  O    5.003013   4.752449   3.591566   2.355972   2.849901
    14  O    5.029429   4.208008   2.821998   2.373234   3.636616
    15  C    5.252942   6.139758   5.966992   4.855547   3.661729
    16  C    5.159293   6.129085   6.159552   5.251644   4.053607
    17  C    6.484291   7.527023   7.634336   6.750802   5.542620
    18  C    7.320968   8.274699   8.369575   7.551025   6.464853
    19  C    7.169943   8.321242   8.487508   7.572148   6.271320
    20  C    8.610808   9.612561   9.747301   8.926362   7.812844
    21  H    7.120415   7.943946   7.988109   7.233240   6.285568
    22  C    8.483253   9.653505   9.850441   8.946599   7.655657
    23  H    6.829937   8.020165   8.198801   7.265818   5.918256
    24  C    9.134872  10.241732  10.422998   9.556154   8.340230
    25  H    9.335288  10.273559  10.395528   9.617529   8.580908
    26  H    9.119700  10.337682  10.564981   9.649707   8.322567
    27  H   10.181572  11.302812  11.503089  10.640689   9.423063
    28  C    5.296066   5.587246   5.151163   4.324048   3.905853
    29  C    4.211831   4.657511   4.537122   3.952002   3.366286
    30  C    3.679127   3.823625   3.786858   3.612473   3.401983
    31  C    4.429164   4.135546   3.754913   3.686275   3.964043
    32  C    5.472848   5.157135   4.470405   4.077729   4.433560
    33  C    5.823229   5.784210   5.105134   4.363459   4.384489
    34  H    5.965541   6.399563   5.964878   4.986649   4.390184
    35  H    3.094665   3.348902   3.700126   3.829068   3.547574
    36  H    4.511605   3.954200   3.649535   3.960520   4.468736
    37  H    6.783274   6.707087   5.899301   5.050279   5.129704
    38  S    4.233010   5.141314   5.386426   4.826726   3.799451
    39  C    6.563515   5.985465   5.125027   4.873919   5.539336
    40  H    6.364194   5.585964   4.722754   4.742603   5.608568
    41  H    7.400750   6.866405   6.110077   5.909189   6.490962
    42  H    7.054168   6.471694   5.441447   4.995567   5.710176
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144272   0.000000
     8  H    3.390098   2.486089   0.000000
     9  H    3.859533   4.297599   2.485021   0.000000
    10  H    1.082895   2.469978   4.287139   4.942391   0.000000
    11  I    3.039105   5.179243   5.990884   5.233621   3.071519
    12  C    3.856205   5.426532   4.678244   2.685420   4.724532
    13  O    4.216657   6.061455   5.693056   3.880870   4.881252
    14  O    4.804082   6.092844   4.856069   2.482962   5.755603
    15  C    3.919180   5.774465   7.171172   6.899630   3.406228
    16  C    3.995817   5.520675   7.074743   7.116642   3.397026
    17  C    5.382009   6.702130   8.428364   8.593756   4.654983
    18  C    6.335479   7.519683   9.117340   9.265788   5.709880
    19  C    6.026624   7.302088   9.231056   9.491996   5.150438
    20  C    7.636710   8.733962  10.435743  10.651580   6.937829
    21  H    6.228615   7.373660   8.748289   8.815306   5.759325
    22  C    7.383619   8.547037  10.535701  10.850774   6.485977
    23  H    5.645741   6.960597   8.947839   9.226775   4.715024
    24  C    8.100254   9.200301  11.089740  11.381990   7.277229
    25  H    8.428432   9.454246  11.056814  11.253781   7.792022
    26  H    8.012252   9.138205  11.219858  11.586086   7.059174
    27  H    9.165118  10.208594  12.135623  12.461776   8.323015
    28  C    4.473855   5.995734   6.450661   5.761535   4.648340
    29  C    3.538942   4.779984   5.468238   5.281100   3.678292
    30  C    3.465347   4.246287   4.466179   4.408794   3.906400
    31  C    4.351179   5.125447   4.664048   4.048106   4.997395
    32  C    5.145433   6.278667   5.780238   4.645797   5.757403
    33  C    5.172564   6.630138   6.568650   5.467691   5.581716
    34  H    4.966992   6.633518   7.321326   6.628040   4.953990
    35  H    3.204933   3.452602   3.849544   4.386919   3.620897
    36  H    4.749278   5.147375   4.246316   3.729771   5.506618
    37  H    6.051929   7.631358   7.510426   6.177430   6.438555
    38  S    3.445052   4.484521   5.942800   6.315315   3.055811
    39  C    6.365310   7.408457   6.473606   4.982172   7.085974
    40  H    6.376664   7.197440   5.929946   4.390653   7.208811
    41  H    7.229767   8.173765   7.291329   5.968678   7.888344
    42  H    6.717207   7.979127   7.041669   5.257323   7.436205
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387380   0.000000
    13  O    2.825693   1.256168   0.000000
    14  O    4.577204   1.242656   2.245781   0.000000
    15  C    2.132126   5.354993   4.886056   6.466610   0.000000
    16  C    3.120890   5.964996   5.736442   6.981970   1.340546
    17  C    4.471453   7.430440   7.136658   8.434985   2.404306
    18  C    5.502060   8.179165   7.970397   9.066775   3.550376
    19  C    5.044342   8.258981   7.837473   9.350210   2.955827
    20  C    6.753117   9.535845   9.271793  10.431181   4.709099
    21  H    5.515868   7.828153   7.737067   8.605942   3.822216
    22  C    6.389272   9.607573   9.161531  10.681598   4.282365
    23  H    4.667555   7.971823   7.488410   9.126359   2.773898
    24  C    7.139607  10.186855   9.813177  11.176040   5.010945
    25  H    7.589506  10.192182   9.981563  11.009837   5.618961
    26  H    7.005951  10.312074   9.799822  11.430627   4.973729
    27  H    8.196103  11.259085  10.865672  12.243568   6.066812
    28  C    3.591021   4.605162   4.728887   5.180324   3.469043
    29  C    3.633480   4.685966   5.008776   5.322881   3.455201
    30  C    4.383479   4.491245   5.147274   4.895743   4.648287
    31  C    4.985022   4.205890   5.019903   4.267667   5.589764
    32  C    4.960658   4.105911   4.733263   4.073820   5.613991
    33  C    4.291587   4.305431   4.570513   4.569919   4.651685
    34  H    3.521954   5.168722   5.037627   5.858335   2.956466
    35  H    4.854889   4.972762   5.709669   5.391533   5.075417
    36  H    5.798397   4.520961   5.516444   4.357737   6.546707
    37  H    4.707040   4.691758   4.772297   4.880974   5.068879
    38  S    3.841313   5.807661   5.965255   6.649518   2.882961
    39  C    6.103889   4.551508   5.248752   4.111832   6.964100
    40  H    6.507079   4.472731   5.369561   3.821840   7.556057
    41  H    6.976087   5.640146   6.299026   5.197167   7.613274
    42  H    6.012960   4.345078   4.868481   3.856580   7.011688
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499509   0.000000
    18  C    2.525431   1.399277   0.000000
    19  C    2.513402   1.397883   2.404325   0.000000
    20  C    3.802076   2.423359   1.389247   2.776505   0.000000
    21  H    2.732637   2.152893   1.084861   3.389711   2.144770
    22  C    3.796466   2.424805   2.778203   1.391401   2.404298
    23  H    2.706129   2.146841   3.386715   1.084474   3.860934
    24  C    4.305059   2.806090   2.412820   2.411802   1.392770
    25  H    4.667861   3.402301   2.144176   3.861409   1.084924
    26  H    4.658700   3.403384   3.863066   2.146330   3.390315
    27  H    5.389719   3.890793   3.395935   3.396097   2.153301
    28  C    3.162726   4.183135   4.266186   5.476226   5.576596
    29  C    2.854154   3.997571   4.213402   5.272347   5.576418
    30  C    4.104212   5.276549   5.472436   6.511212   6.805162
    31  C    5.222781   6.407604   6.514700   7.678934   7.831891
    32  C    5.418189   6.547794   6.575394   7.840816   7.858537
    33  C    4.520282   5.546838   5.550832   6.826562   6.804171
    34  H    2.736714   3.542343   3.603574   4.789146   4.853405
    35  H    4.435475   5.568733   5.831062   6.712772   7.126078
    36  H    6.175943   7.374592   7.488204   8.624335   8.793269
    37  H    5.090227   5.997736   5.936397   7.229495   7.097162
    38  S    1.805785   2.748843   3.183835   3.901593   4.501985
    39  C    6.869819   7.982682   7.956102   9.271678   9.195863
    40  H    7.473388   8.671721   8.726260   9.939165  10.003976
    41  H    7.391373   8.368208   8.160476   9.706460   9.318212
    42  H    7.103101   8.223018   8.255901   9.456768   9.481440
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863046   0.000000
    23  H    4.285417   2.150143   0.000000
    24  C    3.393153   1.390542   3.394081   0.000000
    25  H    2.463043   3.389601   4.945839   2.152081   0.000000
    26  H    4.947909   1.084927   2.471146   2.150681   4.290150
    27  H    4.288010   2.152157   4.291527   1.084705   2.482299
    28  C    3.575042   6.551609   5.810199   6.598931   5.969911
    29  C    3.584084   6.415833   5.539036   6.548876   6.041732
    30  C    4.788708   7.666578   6.709711   7.799024   7.207252
    31  C    5.731253   8.825651   7.887014   8.898160   8.145492
    32  C    5.754376   8.946682   8.097307   8.959549   8.120303
    33  C    4.777362   7.882540   7.136949   7.877651   7.089717
    34  H    3.030956   5.791829   5.187611   5.823272   5.283462
    35  H    5.231562   7.864316   6.852483   8.050146   7.558274
    36  H    6.698685   9.780254   8.796636   9.860820   9.085449
    37  H    5.187019   8.213016   7.566060   8.159353   7.328611
    38  S    2.901100   5.035868   4.171989   5.286670   5.136506
    39  C    7.098033  10.357810   9.524754  10.328785   9.384445
    40  H    7.887269  11.080289  10.123183  11.114478  10.228740
    41  H    7.220140  10.700715  10.065289  10.531325   9.380360
    42  H    7.456869  10.546895   9.668619  10.562518   9.701782
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482332   0.000000
    28  C    7.533114   7.604665   0.000000
    29  C    7.378271   7.583060   1.393174   0.000000
    30  C    8.610517   8.819590   2.405359   1.394262   0.000000
    31  C    9.790336   9.905690   2.773828   2.412384   1.389112
    32  C    9.928074   9.947015   2.429819   2.813580   2.426397
    33  C    8.862468   8.852589   1.389222   2.408877   2.768822
    34  H    6.764997   6.810802   1.084533   2.153728   3.392225
    35  H    8.763582   9.059634   3.392003   2.154554   1.084823
    36  H   10.733251  10.863132   3.859535   3.390254   2.139326
    37  H    9.178114   9.089669   2.138644   3.386964   3.854703
    38  S    5.952035   6.328210   2.799252   1.780876   2.720078
    39  C   11.341045  11.291684   3.808562   4.318273   3.809175
    40  H   12.046323  12.100632   4.567231   4.826828   4.041375
    41  H   11.721227  11.442066   4.259279   4.812317   4.335831
    42  H   11.499427  11.522609   4.074756   4.822693   4.531083
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.395168   0.000000
    33  C    2.390778   1.396016   0.000000
    34  H    3.858305   3.406674   2.145826   0.000000
    35  H    2.144016   3.402759   3.853305   4.294575   0.000000
    36  H    1.085808   2.149920   3.379569   4.944025   2.454012
    37  H    3.378852   2.149583   1.085974   2.455638   4.939114
    38  S    4.026591   4.592485   4.078743   2.968823   2.833818
    39  C    2.527537   1.504726   2.523875   4.669116   4.670647
    40  H    2.666624   2.156147   3.403013   5.509697   4.718906
    41  H    3.098743   2.152421   2.996086   5.059747   5.178541
    42  H    3.362894   2.155861   2.714182   4.772015   5.456127
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283091   0.000000
    38  S    4.858494   4.937424   0.000000
    39  C    2.733707   2.725227   6.096881   0.000000
    40  H    2.445389   3.738684   6.566295   1.092369   0.000000
    41  H    3.248613   3.066400   6.554238   1.095514   1.765979
    42  H    3.675207   2.537359   6.588310   1.092815   1.772196
                   41         42
    41  H    0.000000
    42  H    1.764150   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.927237   -0.982579    3.068223
      2          6           0       -3.236211   -0.571313    2.841592
      3          6           0       -3.728071   -0.506357    1.544214
      4          6           0       -2.934200   -0.842349    0.446659
      5          6           0       -1.615953   -1.212254    0.702943
      6          6           0       -1.107881   -1.304588    1.992536
      7          1           0       -1.537592   -1.051242    4.077977
      8          1           0       -3.877055   -0.311634    3.677314
      9          1           0       -4.749846   -0.198451    1.353361
     10          1           0       -0.084268   -1.614711    2.161954
     11         53           0       -0.259640   -1.658617   -0.904240
     12          6           0       -3.549257   -0.852468   -0.957987
     13          8           0       -2.938668   -1.560014   -1.797342
     14          8           0       -4.591430   -0.196471   -1.124541
     15          6           0        1.789143   -1.130149   -0.641244
     16          6           0        2.268529   -0.180881    0.174931
     17          6           0        3.749671    0.043137    0.107368
     18          6           0        4.281201    1.328139   -0.048258
     19          6           0        4.630265   -1.040745    0.169279
     20          6           0        5.652523    1.519396   -0.161852
     21          1           0        3.614157    2.182675   -0.090011
     22          6           0        6.004093   -0.848568    0.061293
     23          1           0        4.231069   -2.039183    0.310161
     24          6           0        6.520467    0.431517   -0.107074
     25          1           0        6.045138    2.522086   -0.294243
     26          1           0        6.671443   -1.702197    0.116312
     27          1           0        7.591415    0.583085   -0.188826
     28          6           0        0.133645    1.910529   -0.860009
     29          6           0        0.118855    1.666230    0.511498
     30          6           0       -0.977255    2.081352    1.266601
     31          6           0       -2.042434    2.728466    0.653193
     32          6           0       -2.051874    2.963377   -0.722023
     33          6           0       -0.947432    2.540385   -1.463742
     34          1           0        0.977168    1.591450   -1.462395
     35          1           0       -1.013084    1.880891    2.332140
     36          1           0       -2.892493    3.034481    1.255465
     37          1           0       -0.929464    2.705055   -2.537009
     38         16           0        1.469415    0.898441    1.382134
     39          6           0       -3.205160    3.665796   -1.385905
     40          1           0       -4.116575    3.580948   -0.789755
     41          1           0       -2.989343    4.732361   -1.512442
     42          1           0       -3.402166    3.251472   -2.377756
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2627088           0.1132085           0.1010658
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.7425484715 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.7055239046 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.7001088427 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.20D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  9.06D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999971   -0.007619    0.000030    0.000636 Ang=  -0.88 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37743627.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   3537.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.28D-15 for   3547   2043.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   3527.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.79D-15 for   2852   2528.
 Error on total polarization charges =  0.06428
 SCF Done:  E(RwB97XD) =  -8316.25188719     A.U. after   15 cycles
            NFock= 15  Conv=0.25D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000013040    0.000012316    0.000022329
      2        6           0.000009605   -0.000006921    0.000016940
      3        6           0.000013543    0.000010511    0.000010639
      4        6          -0.000008023   -0.000046166   -0.000016659
      5        6           0.000048796   -0.000014363   -0.000024550
      6        6           0.000012884    0.000021289   -0.000023852
      7        1          -0.000003398    0.000000070    0.000005789
      8        1           0.000003896    0.000003111    0.000003067
      9        1           0.000002741    0.000013012   -0.000007177
     10        1          -0.000026438   -0.000011052   -0.000030146
     11       53          -0.000047258    0.000003533    0.000052100
     12        6          -0.000022025   -0.000010091   -0.000004566
     13        8           0.000015468    0.000001235    0.000053031
     14        8           0.000000219   -0.000028077   -0.000023786
     15        6          -0.000015774   -0.000006112   -0.000030850
     16        6           0.000038064    0.000068203    0.000027586
     17        6           0.000015231   -0.000035002   -0.000018444
     18        6          -0.000005303    0.000008294   -0.000001774
     19        6          -0.000002032   -0.000010099    0.000003183
     20        6          -0.000007511   -0.000002675   -0.000006952
     21        1          -0.000003348   -0.000000939    0.000000523
     22        6           0.000000193   -0.000007942    0.000016372
     23        1          -0.000013264    0.000003187   -0.000009790
     24        6          -0.000001264    0.000010307   -0.000007467
     25        1           0.000002381    0.000000534    0.000000213
     26        1           0.000001339    0.000001446   -0.000000891
     27        1           0.000000103    0.000001556   -0.000002249
     28        6           0.000016907   -0.000002897    0.000001296
     29        6           0.000031082    0.000027804   -0.000006678
     30        6          -0.000023725   -0.000042461   -0.000020377
     31        6          -0.000026821    0.000040639   -0.000027815
     32        6           0.000009037    0.000095589    0.000009745
     33        6          -0.000000704    0.000012460   -0.000011498
     34        1           0.000010186    0.000006784   -0.000000164
     35        1          -0.000002241   -0.000016795    0.000012409
     36        1           0.000007175    0.000018920    0.000006962
     37        1           0.000002881    0.000013483    0.000008466
     38       16          -0.000026773   -0.000029867    0.000028533
     39        6           0.000036720    0.000019020    0.000077723
     40        1          -0.000022158   -0.000043354   -0.000021348
     41        1           0.000021955   -0.000043411   -0.000022602
     42        1          -0.000029304   -0.000035079   -0.000037272
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000095589 RMS     0.000023541

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000219118 RMS     0.000037560
 Search for a local minimum.
 Step number  90 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   60   63   67   66
                                                     64   69   70   71   72
                                                     73   74   75   76   77
                                                     78   79   80   81   82
                                                     83   84   85   86   87
                                                     88   89   90
 DE= -2.60D-05 DEPred=-2.91D-05 R= 8.94D-01
 TightC=F SS=  1.41D+00  RLast= 3.82D-01 DXNew= 8.4090D-02 1.1459D+00
 Trust test= 8.94D-01 RLast= 3.82D-01 DXMaxT set to 8.41D-02
 ITU=  1 -1 -1  0  1  0 -1  1  1  1 -1  1 -1  1 -1 -1  1  1 -1 -1
 ITU=  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1  1  1 -1 -1  0
 ITU= -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1 -1
 ITU=  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0  0
 ITU=  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00013   0.00337   0.00477   0.00664   0.01167
     Eigenvalues ---    0.01386   0.01560   0.01668   0.01693   0.01737
     Eigenvalues ---    0.01768   0.01812   0.01857   0.02056   0.02130
     Eigenvalues ---    0.02183   0.02229   0.02272   0.02370   0.02374
     Eigenvalues ---    0.02407   0.02484   0.02547   0.02662   0.02713
     Eigenvalues ---    0.02718   0.02757   0.02807   0.02898   0.02915
     Eigenvalues ---    0.02975   0.03047   0.03483   0.04710   0.05554
     Eigenvalues ---    0.05718   0.07032   0.10368   0.10545   0.10705
     Eigenvalues ---    0.11084   0.11151   0.11335   0.11458   0.11594
     Eigenvalues ---    0.11785   0.11854   0.12139   0.12210   0.12233
     Eigenvalues ---    0.12338   0.12473   0.12576   0.12722   0.13784
     Eigenvalues ---    0.14115   0.15515   0.15951   0.16947   0.18287
     Eigenvalues ---    0.18714   0.18842   0.18900   0.19233   0.19305
     Eigenvalues ---    0.19366   0.19470   0.19499   0.20111   0.20692
     Eigenvalues ---    0.21372   0.21820   0.22758   0.24111   0.25544
     Eigenvalues ---    0.26863   0.28053   0.28905   0.30644   0.32187
     Eigenvalues ---    0.33016   0.33337   0.33652   0.34051   0.34749
     Eigenvalues ---    0.35512   0.36033   0.36050   0.36082   0.36116
     Eigenvalues ---    0.36161   0.36241   0.36257   0.36297   0.36346
     Eigenvalues ---    0.36440   0.36513   0.37110   0.38365   0.39572
     Eigenvalues ---    0.41565   0.42291   0.42422   0.42570   0.42968
     Eigenvalues ---    0.45548   0.47317   0.47738   0.47791   0.47846
     Eigenvalues ---    0.48045   0.49735   0.51561   0.51702   0.52274
     Eigenvalues ---    0.54883   0.59504   0.73127   0.83341   2.34592
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    90   89   88   87   86   85   84   83   82   81
 RFO step:  Lambda=-5.14719408D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 RFO-DIIS uses    4 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:    0.10380   -0.04561    2.94180   -2.00000    0.00000
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.02477802 RMS(Int)=  0.00051643
 Iteration  2 RMS(Cart)=  0.00054493 RMS(Int)=  0.00000034
 Iteration  3 RMS(Cart)=  0.00000044 RMS(Int)=  0.00000010
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62795  -0.00001  -0.00008  -0.00001  -0.00009   2.62787
    R2        2.62674   0.00003   0.00005   0.00002   0.00007   2.62681
    R3        2.04941   0.00000   0.00000  -0.00001  -0.00000   2.04941
    R4        2.62484   0.00001   0.00003   0.00001   0.00004   2.62488
    R5        2.04976  -0.00000  -0.00001  -0.00001  -0.00001   2.04975
    R6        2.63733  -0.00001  -0.00004  -0.00007  -0.00011   2.63723
    R7        2.04864   0.00000   0.00004  -0.00005  -0.00001   2.04863
    R8        2.63228  -0.00001  -0.00003  -0.00001  -0.00003   2.63224
    R9        2.89778  -0.00003  -0.00022   0.00003  -0.00019   2.89758
   R10        2.62510  -0.00004  -0.00030   0.00008  -0.00022   2.62487
   R11        4.06263  -0.00004  -0.00062   0.00047  -0.00015   4.06248
   R12        2.04638  -0.00002  -0.00010   0.00004  -0.00006   2.04632
   R13        4.02913   0.00003   0.00141   0.00006   0.00147   4.03060
   R14        2.37381  -0.00004  -0.00014   0.00012  -0.00001   2.37380
   R15        2.34828  -0.00002   0.00007  -0.00011  -0.00004   2.34824
   R16        2.53326   0.00005   0.00014   0.00014   0.00028   2.53354
   R17        2.83366  -0.00002  -0.00028   0.00002  -0.00026   2.83340
   R18        3.41244   0.00001  -0.00033   0.00039   0.00006   3.41250
   R19        2.64425  -0.00000   0.00002   0.00004   0.00006   2.64431
   R20        2.64162  -0.00001  -0.00003   0.00013   0.00010   2.64171
   R21        2.62530  -0.00000  -0.00002   0.00005   0.00002   2.62532
   R22        2.05009   0.00000   0.00000  -0.00003  -0.00003   2.05006
   R23        2.62937   0.00000  -0.00001  -0.00005  -0.00006   2.62931
   R24        2.04936   0.00000   0.00002  -0.00001   0.00000   2.04936
   R25        2.63195   0.00000  -0.00002  -0.00004  -0.00006   2.63190
   R26        2.05021   0.00000   0.00000   0.00000   0.00001   2.05022
   R27        2.62774   0.00001   0.00004   0.00001   0.00005   2.62780
   R28        2.05021   0.00000  -0.00001   0.00000  -0.00000   2.05021
   R29        2.04980   0.00000  -0.00000   0.00000  -0.00000   2.04979
   R30        2.63272   0.00002   0.00090  -0.00002   0.00088   2.63360
   R31        2.62525   0.00002  -0.00089   0.00002  -0.00087   2.62438
   R32        2.04947   0.00001   0.00007  -0.00004   0.00003   2.04950
   R33        2.63477   0.00001  -0.00074  -0.00007  -0.00081   2.63397
   R34        3.36537  -0.00000   0.00016   0.00012   0.00028   3.36565
   R35        2.62504   0.00002   0.00093   0.00000   0.00093   2.62597
   R36        2.05002   0.00002   0.00019  -0.00008   0.00010   2.05012
   R37        2.63648  -0.00002  -0.00097   0.00004  -0.00093   2.63555
   R38        2.05188  -0.00000  -0.00007   0.00001  -0.00007   2.05181
   R39        2.63809   0.00000   0.00086   0.00006   0.00092   2.63901
   R40        2.84352  -0.00006  -0.00016  -0.00002  -0.00018   2.84334
   R41        2.05219   0.00000   0.00008  -0.00000   0.00008   2.05227
   R42        2.06428   0.00003  -0.00013  -0.00004  -0.00017   2.06411
   R43        2.07022  -0.00004  -0.00037   0.00004  -0.00033   2.06989
   R44        2.06512   0.00004   0.00053   0.00002   0.00056   2.06568
    A1        2.09120  -0.00000  -0.00007   0.00004  -0.00003   2.09117
    A2        2.10440  -0.00000  -0.00002   0.00003   0.00001   2.10441
    A3        2.08757   0.00001   0.00009  -0.00007   0.00002   2.08759
    A4        2.09365  -0.00001  -0.00010   0.00007  -0.00003   2.09362
    A5        2.09595   0.00000   0.00008  -0.00002   0.00006   2.09601
    A6        2.09352   0.00001   0.00002  -0.00005  -0.00002   2.09350
    A7        2.11983   0.00000   0.00013  -0.00008   0.00006   2.11989
    A8        2.10769   0.00001   0.00010  -0.00002   0.00007   2.10777
    A9        2.05563  -0.00001  -0.00023   0.00010  -0.00013   2.05550
   A10        2.04605   0.00001  -0.00009   0.00001  -0.00007   2.04598
   A11        2.08726   0.00003  -0.00004   0.00010   0.00006   2.08733
   A12        2.14882  -0.00004   0.00022  -0.00009   0.00013   2.14895
   A13        2.13481  -0.00001   0.00000   0.00008   0.00009   2.13490
   A14        2.11139   0.00004   0.00009  -0.00010  -0.00001   2.11139
   A15        2.03696  -0.00003  -0.00009   0.00001  -0.00008   2.03688
   A16        2.07993   0.00001   0.00014  -0.00014   0.00000   2.07993
   A17        2.09724   0.00002  -0.00016   0.00001  -0.00015   2.09709
   A18        2.10598  -0.00003   0.00001   0.00013   0.00015   2.10612
   A19        2.05167  -0.00004  -0.00049  -0.00032  -0.00081   2.05085
   A20        2.00515  -0.00007   0.00009  -0.00004   0.00005   2.00520
   A21        2.04393   0.00005  -0.00047   0.00029  -0.00018   2.04375
   A22        2.23374   0.00001   0.00042  -0.00026   0.00016   2.23389
   A23        2.20712   0.00007  -0.00192  -0.00054  -0.00246   2.20466
   A24        2.01704  -0.00002  -0.00007   0.00055   0.00048   2.01753
   A25        2.30772  -0.00003  -0.00120  -0.00059  -0.00178   2.30594
   A26        1.95836   0.00006   0.00127   0.00003   0.00130   1.95967
   A27        2.11462   0.00000  -0.00019   0.00024   0.00006   2.11468
   A28        2.09948  -0.00002   0.00006  -0.00001   0.00005   2.09953
   A29        2.06881   0.00002   0.00012  -0.00023  -0.00011   2.06870
   A30        2.10654  -0.00001  -0.00008   0.00012   0.00005   2.10659
   A31        2.08757   0.00000   0.00008   0.00001   0.00009   2.08766
   A32        2.08903   0.00001  -0.00001  -0.00013  -0.00014   2.08889
   A33        2.10768  -0.00001  -0.00008   0.00012   0.00004   2.10772
   A34        2.08028  -0.00001  -0.00015   0.00014  -0.00001   2.08028
   A35        2.09520   0.00002   0.00023  -0.00026  -0.00003   2.09516
   A36        2.09947   0.00000   0.00001   0.00002   0.00003   2.09950
   A37        2.08797   0.00000   0.00003  -0.00007  -0.00004   2.08793
   A38        2.09574  -0.00000  -0.00004   0.00004   0.00001   2.09575
   A39        2.09809  -0.00000   0.00000   0.00004   0.00004   2.09814
   A40        2.08833   0.00000   0.00003  -0.00008  -0.00005   2.08828
   A41        2.09674  -0.00000  -0.00003   0.00003   0.00001   2.09675
   A42        2.08563   0.00000   0.00003  -0.00007  -0.00005   2.08558
   A43        2.09806  -0.00000  -0.00002   0.00005   0.00003   2.09808
   A44        2.09948  -0.00000  -0.00000   0.00002   0.00002   2.09950
   A45        2.09332   0.00001  -0.00000   0.00002   0.00002   2.09334
   A46        2.09840  -0.00001  -0.00017   0.00009  -0.00008   2.09831
   A47        2.09124  -0.00000   0.00017  -0.00011   0.00006   2.09130
   A48        2.08207   0.00000   0.00022  -0.00013   0.00009   2.08216
   A49        2.15176  -0.00006  -0.00115  -0.00001  -0.00117   2.15059
   A50        2.04856   0.00006   0.00093   0.00013   0.00106   2.04961
   A51        2.09714  -0.00002  -0.00034   0.00020  -0.00014   2.09701
   A52        2.09775   0.00001   0.00063  -0.00034   0.00029   2.09803
   A53        2.08804   0.00001  -0.00029   0.00013  -0.00016   2.08789
   A54        2.11635   0.00002   0.00012  -0.00009   0.00004   2.11639
   A55        2.07907  -0.00001  -0.00017   0.00008  -0.00009   2.07898
   A56        2.08747  -0.00001   0.00005  -0.00000   0.00004   2.08752
   A57        2.05708   0.00001   0.00017  -0.00007   0.00010   2.05718
   A58        2.11609  -0.00007   0.00148  -0.00010   0.00138   2.11748
   A59        2.10993   0.00006  -0.00160   0.00015  -0.00145   2.10848
   A60        2.12014  -0.00002  -0.00018   0.00006  -0.00012   2.12002
   A61        2.07758   0.00001   0.00036  -0.00012   0.00025   2.07783
   A62        2.08546   0.00001  -0.00018   0.00005  -0.00013   2.08533
   A63        1.84052  -0.00016  -0.00158  -0.00009  -0.00166   1.83885
   A64        1.94168  -0.00002  -0.00002   0.00003   0.00001   1.94169
   A65        1.93311  -0.00002   0.00069  -0.00013   0.00056   1.93367
   A66        1.94080  -0.00001  -0.00097   0.00015  -0.00082   1.93998
   A67        1.87866   0.00004   0.00193  -0.00000   0.00193   1.88059
   A68        1.89174  -0.00002  -0.00101   0.00007  -0.00095   1.89079
   A69        1.87528   0.00003  -0.00058  -0.00012  -0.00069   1.87459
    D1        0.01997   0.00001  -0.00071   0.00014  -0.00057   0.01940
    D2       -3.13337   0.00000  -0.00040   0.00030  -0.00010  -3.13347
    D3       -3.12547   0.00001  -0.00015  -0.00015  -0.00030  -3.12578
    D4        0.00438   0.00000   0.00016   0.00001   0.00017   0.00454
    D5       -0.00279   0.00001   0.00092  -0.00064   0.00028  -0.00251
    D6        3.12951   0.00001   0.00044  -0.00046  -0.00003   3.12949
    D7       -3.14057   0.00001   0.00037  -0.00035   0.00002  -3.14055
    D8       -0.00827   0.00001  -0.00011  -0.00018  -0.00029  -0.00856
    D9       -0.00374  -0.00001  -0.00025   0.00070   0.00046  -0.00329
   D10        3.12928  -0.00001   0.00057   0.00018   0.00075   3.13003
   D11       -3.13361  -0.00000  -0.00056   0.00054  -0.00002  -3.13362
   D12       -0.00058  -0.00000   0.00026   0.00001   0.00028  -0.00031
   D13       -0.02872  -0.00001   0.00094  -0.00099  -0.00005  -0.02876
   D14        3.06526  -0.00002   0.00310  -0.00048   0.00262   3.06788
   D15        3.12120  -0.00001   0.00014  -0.00048  -0.00033   3.12086
   D16       -0.06801  -0.00002   0.00230   0.00003   0.00233  -0.06568
   D17        0.04676   0.00002  -0.00072   0.00048  -0.00024   0.04651
   D18       -3.08799   0.00001  -0.00080   0.00023  -0.00057  -3.08856
   D19       -3.04540   0.00003  -0.00295  -0.00006  -0.00301  -3.04841
   D20        0.10304   0.00002  -0.00303  -0.00031  -0.00334   0.09970
   D21       -2.75220  -0.00002  -0.00097  -0.00023  -0.00121  -2.75341
   D22        0.36242  -0.00002   0.00030  -0.00062  -0.00033   0.36210
   D23        0.33884  -0.00002   0.00131   0.00031   0.00162   0.34046
   D24       -2.82972  -0.00003   0.00258  -0.00008   0.00250  -2.82722
   D25       -0.03164  -0.00003  -0.00021   0.00033   0.00012  -0.03152
   D26        3.11928  -0.00002   0.00028   0.00015   0.00044   3.11972
   D27        3.10338  -0.00002  -0.00013   0.00057   0.00044   3.10382
   D28       -0.02888  -0.00002   0.00036   0.00039   0.00076  -0.02812
   D29        2.54349   0.00009   0.00405  -0.00027   0.00378   2.54727
   D30       -0.59162   0.00008   0.00397  -0.00050   0.00347  -0.58816
   D31       -0.41885  -0.00013  -0.00660  -0.00181  -0.00842  -0.42726
   D32       -3.07995  -0.00022   0.00002   0.00014   0.00016  -3.07979
   D33        0.07426  -0.00018  -0.00066   0.00041  -0.00025   0.07402
   D34        2.26710   0.00002   0.00113   0.00486   0.00598   2.27309
   D35       -0.84925   0.00002   0.00157   0.00440   0.00598  -0.84327
   D36       -0.88459  -0.00001   0.00165   0.00464   0.00629  -0.87830
   D37        2.28225  -0.00001   0.00210   0.00419   0.00628   2.28853
   D38       -0.90190  -0.00018  -0.00103  -0.00201  -0.00304  -0.90494
   D39        2.25199  -0.00015  -0.00168  -0.00175  -0.00344   2.24856
   D40       -3.09766  -0.00000   0.00049  -0.00051  -0.00002  -3.09767
   D41        0.03374   0.00000   0.00037  -0.00031   0.00006   0.03380
   D42        0.01913   0.00000   0.00005  -0.00006  -0.00001   0.01912
   D43       -3.13266   0.00000  -0.00006   0.00014   0.00007  -3.13259
   D44        3.10274   0.00000  -0.00032   0.00027  -0.00006   3.10269
   D45       -0.04630   0.00001   0.00009  -0.00027  -0.00018  -0.04647
   D46       -0.01426   0.00000   0.00011  -0.00018  -0.00007  -0.01433
   D47        3.11988   0.00001   0.00053  -0.00072  -0.00019   3.11970
   D48       -0.01260  -0.00000  -0.00006   0.00016   0.00010  -0.01250
   D49        3.12842   0.00000  -0.00003   0.00013   0.00010   3.12852
   D50        3.13919  -0.00000   0.00006  -0.00004   0.00002   3.13921
   D51       -0.00297   0.00000   0.00008  -0.00006   0.00002  -0.00295
   D52        0.00284  -0.00000  -0.00027   0.00032   0.00005   0.00288
   D53        3.13675   0.00000   0.00006  -0.00008  -0.00002   3.13673
   D54       -3.13125  -0.00001  -0.00069   0.00086   0.00017  -3.13108
   D55        0.00267  -0.00000  -0.00036   0.00045   0.00010   0.00277
   D56        0.00081  -0.00000  -0.00010  -0.00002  -0.00012   0.00069
   D57       -3.13398   0.00000  -0.00002   0.00006   0.00004  -3.13394
   D58       -3.14021  -0.00000  -0.00012   0.00001  -0.00012  -3.14033
   D59        0.00818  -0.00000  -0.00004   0.00008   0.00004   0.00822
   D60        0.00404   0.00000   0.00027  -0.00022   0.00004   0.00408
   D61        3.13882   0.00000   0.00018  -0.00030  -0.00011   3.13871
   D62       -3.12984  -0.00000  -0.00007   0.00019   0.00012  -3.12973
   D63        0.00495  -0.00000  -0.00015   0.00011  -0.00004   0.00491
   D64       -0.01984  -0.00000  -0.00018  -0.00022  -0.00040  -0.02024
   D65       -3.11745   0.00000  -0.00013   0.00031   0.00018  -3.11727
   D66       -3.13828  -0.00001   0.00002  -0.00046  -0.00044  -3.13872
   D67        0.04730  -0.00000   0.00007   0.00007   0.00013   0.04743
   D68        0.02132  -0.00000  -0.00046   0.00026  -0.00021   0.02112
   D69       -3.11964   0.00000  -0.00042   0.00009  -0.00032  -3.11996
   D70        3.13985   0.00000  -0.00067   0.00051  -0.00016   3.13969
   D71       -0.00111   0.00001  -0.00062   0.00034  -0.00028  -0.00138
   D72        0.00264   0.00000   0.00014   0.00008   0.00022   0.00286
   D73        3.12003   0.00000  -0.00010  -0.00004  -0.00014   3.11988
   D74        3.10283  -0.00001   0.00004  -0.00042  -0.00038   3.10244
   D75       -0.06297  -0.00001  -0.00020  -0.00054  -0.00074  -0.06371
   D76       -0.50727  -0.00009  -0.00805  -0.00301  -0.01106  -0.51833
   D77        2.67752  -0.00008  -0.00799  -0.00248  -0.01047   2.66706
   D78        0.01376   0.00001   0.00054   0.00003   0.00057   0.01434
   D79        3.12959  -0.00000   0.00028  -0.00024   0.00004   3.12964
   D80       -3.10375   0.00001   0.00077   0.00016   0.00092  -3.10283
   D81        0.01208  -0.00000   0.00051  -0.00011   0.00039   0.01247
   D82       -0.01247  -0.00002  -0.00115   0.00001  -0.00114  -0.01361
   D83       -3.14035  -0.00004  -0.00539   0.00101  -0.00438   3.13846
   D84       -3.12817  -0.00001  -0.00089   0.00027  -0.00061  -3.12879
   D85        0.02713  -0.00003  -0.00512   0.00128  -0.00385   0.02328
   D86       -0.00509   0.00002   0.00111  -0.00015   0.00096  -0.00413
   D87        3.13586   0.00001   0.00106   0.00002   0.00108   3.13694
   D88        3.12284   0.00004   0.00535  -0.00115   0.00420   3.12704
   D89       -0.01939   0.00003   0.00530  -0.00099   0.00432  -0.01507
   D90       -0.40187  -0.00001   0.07105   0.01076   0.08180  -0.32007
   D91        1.68689   0.00002   0.07393   0.01068   0.08461   1.77150
   D92       -2.51237   0.00003   0.07302   0.01055   0.08357  -2.42880
   D93        2.75385  -0.00003   0.06667   0.01179   0.07846   2.83231
   D94       -1.44057  -0.00001   0.06955   0.01172   0.08127  -1.35931
   D95        0.64335   0.00001   0.06864   0.01159   0.08023   0.72358
         Item               Value     Threshold  Converged?
 Maximum Force            0.000219     0.000450     YES
 RMS     Force            0.000038     0.000300     YES
 Maximum Displacement     0.160306     0.001800     NO 
 RMS     Displacement     0.024773     0.001200     NO 
 Predicted change in Energy=-1.614198D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.456311   -2.876299    2.220952
      2          6           0       -2.805328   -2.548610    2.301945
      3          6           0       -3.427226   -1.903192    1.240782
      4          6           0       -2.726700   -1.566276    0.081756
      5          6           0       -1.368296   -1.872425    0.046475
      6          6           0       -0.729206   -2.535526    1.086304
      7          1           0       -0.964226   -3.393266    3.037491
      8          1           0       -3.375170   -2.805650    3.188365
      9          1           0       -4.480659   -1.651153    1.285558
     10          1           0        0.324197   -2.778046    1.022114
     11         53           0       -0.153113   -1.320126   -1.638699
     12          6           0       -3.476078   -0.942501   -1.101654
     13          8           0       -2.907990   -1.071787   -2.214535
     14          8           0       -4.568770   -0.402918   -0.858722
     15          6           0        1.875584   -0.783771   -1.256628
     16          6           0        2.368469   -0.312748   -0.102218
     17          6           0        3.819170    0.065568   -0.123684
     18          6           0        4.251273    1.305790    0.359230
     19          6           0        4.768467   -0.810160   -0.658621
     20          6           0        5.590711    1.667397    0.287185
     21          1           0        3.530766    1.995590    0.785764
     22          6           0        6.110808   -0.450228   -0.725554
     23          1           0        4.448478   -1.782344   -1.017163
     24          6           0        6.526907    0.790520   -0.255351
     25          1           0        5.904763    2.638265    0.655771
     26          1           0        6.832939   -1.145749   -1.140093
     27          1           0        7.573473    1.071362   -0.304465
     28          6           0        0.029765    1.801502    0.147386
     29          6           0        0.147593    0.906108    1.208809
     30          6           0       -0.905602    0.777317    2.112673
     31          6           0       -2.060332    1.533305    1.951172
     32          6           0       -2.202203    2.418719    0.882980
     33          6           0       -1.138091    2.535521   -0.013816
     34          1           0        0.838957    1.911752   -0.566262
     35          1           0       -0.837821    0.070211    2.932652
     36          1           0       -2.874861    1.411446    2.658698
     37          1           0       -1.222232    3.214105   -0.857541
     38         16           0        1.616758   -0.051751    1.518825
     39          6           0       -3.453494    3.235017    0.704533
     40          1           0       -4.284262    2.816405    1.276950
     41          1           0       -3.298176    4.264294    1.045468
     42          1           0       -3.748573    3.279885   -0.347039
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390606   0.000000
     3  C    2.406694   1.389024   0.000000
     4  C    2.811798   2.429075   1.395561   0.000000
     5  C    2.396635   2.758521   2.380443   1.392923   0.000000
     6  C    1.390048   2.405876   2.775432   2.436913   1.389023
     7  H    1.084499   2.155023   3.393354   3.896226   3.379705
     8  H    2.150093   1.084679   2.147142   3.406990   3.843166
     9  H    3.394499   2.155274   1.084089   2.129017   3.357245
    10  H    2.148738   3.388884   3.858284   3.414767   2.153265
    11  I    4.360838   4.906332   4.399000   3.105464   2.149771
    12  C    4.342665   3.822823   2.532256   1.533336   2.574044
    13  O    5.003716   4.752908   3.591665   2.355915   2.850235
    14  O    5.028856   4.207557   2.821677   2.372998   3.636188
    15  C    5.251072   6.139140   5.967408   4.856399   3.661421
    16  C    5.157311   6.127582   6.158186   5.250327   4.051928
    17  C    6.479398   7.523402   7.632041   6.749336   5.540269
    18  C    7.316583   8.272011   8.368635   7.551018   6.463623
    19  C    7.163011   8.315619   8.483621   7.569504   6.267808
    20  C    8.604949   9.608717   9.745853   8.926263   7.811277
    21  H    7.118006   7.943214   7.988817   7.234529   6.285611
    22  C    8.475200   9.647095   9.846405   8.944209   7.652168
    23  H    6.822658   8.013822   8.193878   7.262058   5.913907
    24  C    9.127399  10.236218  10.420138   9.554966   8.337662
    25  H    9.329824  10.270309  10.394859   9.618202   8.579916
    26  H    9.110603  10.330142  10.559985   9.646578   8.318429
    27  H   10.173434  11.296773  11.500050  10.639543   9.420418
    28  C    5.328218   5.621685   5.183730   4.352508   3.932237
    29  C    4.231258   4.674373   4.546705   3.955312   3.371822
    30  C    3.696473   3.834915   3.782051   3.596310   3.391813
    31  C    4.458949   4.164143   3.765974   3.680511   3.963052
    32  C    5.512144   5.201113   4.506397   4.098443   4.450737
    33  C    5.863723   5.830164   5.149401   4.399722   4.414365
    34  H    5.996853   6.434458   6.001627   5.022999   4.423506
    35  H    3.093697   3.335730   3.669027   3.791248   3.519270
    36  H    4.537473   3.976701   3.647248   3.940737   4.458391
    37  H    6.828245   6.759987   5.954132   5.098798   5.168303
    38  S    4.232588   5.138329   5.380234   4.819189   3.793839
    39  C    6.605789   6.035080   5.166183   4.895763   5.555813
    40  H    6.426143   5.658732   4.796917   4.802330   5.657035
    41  H    7.467416   6.945308   6.171928   5.937245   6.510127
    42  H    7.053200   6.471335   5.430352   4.971253   5.689189
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144314   0.000000
     8  H    3.390096   2.486102   0.000000
     9  H    3.859432   4.297618   2.485084   0.000000
    10  H    1.082864   2.469873   4.287041   4.942259   0.000000
    11  I    3.038869   5.179051   5.990741   5.233404   3.071364
    12  C    3.856188   5.426616   4.678223   2.685172   4.724584
    13  O    4.217246   6.062281   5.693493   3.880670   4.882032
    14  O    4.803477   6.092239   4.855586   2.482698   5.754988
    15  C    3.917002   5.771780   7.170521   6.900499   3.402440
    16  C    3.993610   5.518534   7.073322   7.115322   3.394240
    17  C    5.377498   6.696076   8.424493   8.591872   4.649068
    18  C    6.331629   7.513697   9.114306   9.265432   5.704302
    19  C    6.020470   7.293658   9.224971   9.488595   5.142857
    20  C    7.631809   8.725920  10.431299  10.650916   6.930963
    21  H    6.226452   7.369871   8.747362   8.816545   5.755480
    22  C    7.376794   8.536866  10.528559  10.847395   6.477496
    23  H    5.639173   6.952169   8.941090   9.222213   4.707416
    24  C    8.094060   9.190427  11.083445  11.379925   7.269126
    25  H    8.423955   9.446426  11.052936  11.254010   7.785458
    26  H    8.004646   9.126846  11.211436  11.581741   7.050054
    27  H    9.158513  10.197739  12.128638  12.459629   8.314431
    28  C    4.501934   6.027132   6.485906   5.793115   4.671626
    29  C    3.553678   4.802586   5.486861   5.288307   3.693106
    30  C    3.472676   4.272293   4.482580   4.400297   3.916928
    31  C    4.367525   5.162619   4.699571   4.054848   5.013668
    32  C    5.172582   6.320891   5.829638   4.681590   5.780001
    33  C    5.205091   6.670173   6.617144   5.512656   5.607622
    34  H    4.996838   6.661960   7.355948   6.664972   4.978164
    35  H    3.195413   3.467367   3.843709   4.352732   3.621188
    36  H    4.759710   5.184521   4.279574   3.720701   5.519440
    37  H    6.089323   7.674320   7.565841   6.235459   6.467643
    38  S    3.443800   4.487042   5.940595   6.308010   3.057796
    39  C    6.392704   7.454749   6.531861   5.026661   7.108356
    40  H    6.427903   7.258247   6.007284   4.471881   7.252635
    41  H    7.269032   8.249467   7.387966   6.037253   7.919387
    42  H    6.707462   7.983644   7.047854   5.245613   7.427015
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387199   0.000000
    13  O    2.825351   1.256162   0.000000
    14  O    4.576861   1.242635   2.245842   0.000000
    15  C    2.132901   5.356258   4.887036   6.467849   0.000000
    16  C    3.119930   5.962734   5.734026   6.978948   1.340694
    17  C    4.471516   7.429217   7.135820   8.433107   2.404676
    18  C    5.503251   8.179300   7.970708   9.066215   3.552627
    19  C    5.044062   8.257500   7.836919   9.348255   2.954163
    20  C    6.754690   9.536619   9.273061  10.431412   4.711024
    21  H    5.517514   7.828831   7.737453   8.605792   3.825681
    22  C    6.389622   9.606881   9.161994  10.680513   4.281403
    23  H    4.666325   7.969382   7.487069   9.123523   2.770248
    24  C    7.140808  10.187213   9.814473  11.175974   5.011562
    25  H    7.591529  10.193655   9.983374  11.010784   5.621555
    26  H    7.005993  10.311092   9.800286  11.429345   4.971919
    27  H    8.197532  11.259828  10.867499  12.243969   6.067460
    28  C    3.601125   4.623914   4.739711   5.197907   3.473030
    29  C    3.626961   4.678310   4.996793   5.313409   3.452538
    30  C    4.363290   4.460607   5.114047   4.862195   4.639416
    31  C    4.966561   4.177762   4.985794   4.235176   5.581241
    32  C    4.953443   4.106011   4.719785   4.073794   5.609119
    33  C    4.298423   4.329690   4.581308   4.595416   4.652367
    34  H    3.546739   5.201243   5.065365   5.889545   2.969350
    35  H    4.826916   4.925607   5.664212   5.340257   5.063785
    36  H    5.773822   4.476915   5.469547   4.305054   6.535708
    37  H    4.723608   4.734636   4.801258   4.927694   5.073337
    38  S    3.835515   5.796319   5.954141   6.636023   2.882010
    39  C    6.093651   4.551316   5.231357   4.113658   6.956715
    40  H    6.532862   4.521094   5.403946   3.873768   7.571260
    41  H    6.948520   5.634936   6.265272   5.198387   7.586198
    42  H    5.979617   4.297935   4.809488   3.807569   6.997985
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499372   0.000000
    18  C    2.525381   1.399310   0.000000
    19  C    2.513362   1.397935   2.404320   0.000000
    20  C    3.802032   2.423432   1.389260   2.776495   0.000000
    21  H    2.732740   2.152965   1.084843   3.389747   2.144682
    22  C    3.796386   2.424850   2.778170   1.391371   2.404263
    23  H    2.706154   2.146884   3.386727   1.084475   3.860924
    24  C    4.305027   2.806195   2.412825   2.411829   1.392740
    25  H    4.667804   3.402354   2.144168   3.861403   1.084928
    26  H    4.658601   3.403407   3.863032   2.146272   3.390287
    27  H    5.389687   3.890899   3.395948   3.396117   2.153289
    28  C    3.162577   4.176905   4.255789   5.470441   5.564319
    29  C    2.852489   3.995313   4.209717   5.271180   5.572834
    30  C    4.100430   5.275543   5.472405   6.511161   6.806374
    31  C    5.219061   6.405296   6.513248   7.676935   7.831046
    32  C    5.415032   6.542754   6.569649   7.835332   7.851685
    33  C    4.518453   5.539601   5.540455   6.818855   6.791245
    34  H    2.739186   3.533545   3.587147   4.781044   4.833967
    35  H    4.431410   5.570348   5.835070   6.715859   7.132708
    36  H    6.171548   7.373132   7.488691   8.623259   8.795196
    37  H    5.089434   5.988954   5.922960   7.219609   7.079470
    38  S    1.805815   2.749949   3.182491   3.905089   4.501634
    39  C    6.865329   7.976403   7.950132   9.264032   9.188539
    40  H    7.480143   8.671476   8.716623   9.942349   9.990743
    41  H    7.374101   8.345828   8.137435   9.681154   9.291457
    42  H    7.098250   8.225111   8.270031   9.453334   9.498662
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862994   0.000000
    23  H    4.285502   2.150096   0.000000
    24  C    3.393078   1.390570   3.394091   0.000000
    25  H    2.462882   3.389588   4.945832   2.152062   0.000000
    26  H    4.947856   1.084926   2.471036   2.150712   4.290152
    27  H    4.287922   2.152194   4.291523   1.084705   2.482304
    28  C    3.564016   6.543043   5.807336   6.587651   5.956025
    29  C    3.579357   6.414152   5.538983   6.546203   6.037485
    30  C    4.788136   7.667621   6.709241   7.800635   7.208798
    31  C    5.729945   8.824217   7.884741   8.897255   8.145044
    32  C    5.749385   8.940045   8.092653   8.952329   8.113121
    33  C    4.767503   7.871964   7.131649   7.864831   7.075358
    34  H    3.013443   5.778991   5.184428   5.805739   5.261518
    35  H    5.234575   7.869992   6.854047   8.057384   7.565814
    36  H    6.699340   9.780656   8.794517   9.862579   9.088377
    37  H    5.174575   8.198673   7.559559   8.141594   7.308609
    38  S    2.896966   5.039098   4.176700   5.288354   5.134982
    39  C    7.093848  10.349013   9.517316  10.320143   9.377392
    40  H    7.873352  11.078736  10.132728  11.105563  10.209497
    41  H    7.200620  10.672030  10.041261  10.501976   9.353605
    42  H    7.478064  10.548195   9.657477  10.573119   9.726469
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482387   0.000000
    28  C    7.525096   7.592418   0.000000
    29  C    7.377080   7.580304   1.393640   0.000000
    30  C    8.611835   8.821776   2.405456   1.393836   0.000000
    31  C    9.788949   9.905125   2.773819   2.412346   1.389605
    32  C    9.921293   9.939278   2.429760   2.813485   2.426421
    33  C    8.851981   8.838529   1.388761   2.408897   2.768987
    34  H    6.753178   6.791796   1.084547   2.154108   3.392215
    35  H    8.769628   9.068137   3.392312   2.154391   1.084878
    36  H   10.733659  10.865711   3.859491   3.390099   2.139682
    37  H    9.163730   9.069822   2.138416   3.387193   3.854914
    38  S    5.956108   6.329947   2.798917   1.781025   2.720719
    39  C   11.331570  11.282442   3.807686   4.318095   3.809843
    40  H   12.047112  12.089331   4.573485   4.826512   4.033814
    41  H   11.691225  11.410955   4.236400   4.814294   4.361462
    42  H   11.497112  11.535516   4.087286   4.820331   4.516139
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394675   0.000000
    33  C    2.390846   1.396503   0.000000
    34  H    3.858312   3.406754   2.145461   0.000000
    35  H    2.144407   3.402673   3.853517   4.294795   0.000000
    36  H    1.085771   2.149474   3.379681   4.943998   2.454281
    37  H    3.378812   2.149976   1.086015   2.455498   4.939374
    38  S    4.027445   4.592601   4.078254   2.967811   2.835267
    39  C    2.528010   1.504631   2.523175   4.668093   4.671430
    40  H    2.654578   2.156000   3.412237   5.519348   4.707535
    41  H    3.132230   2.152605   2.962551   5.024739   5.215856
    42  H    3.344020   2.155415   2.734910   4.792211   5.434230
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283071   0.000000
    38  S    4.859516   4.936881   0.000000
    39  C    2.734774   2.723792   6.096997   0.000000
    40  H    2.422715   3.753697   6.565581   1.092278   0.000000
    41  H    3.304610   3.005642   6.558117   1.095341   1.767012
    42  H    3.645393   2.578243   6.585440   1.093110   1.771755
                   41         42
    41  H    0.000000
    42  H    1.763801   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.917769   -1.062306    3.056877
      2          6           0       -3.227694   -0.645785    2.846178
      3          6           0       -3.724417   -0.546586    1.552805
      4          6           0       -2.934776   -0.853389    0.443783
      5          6           0       -1.615601   -1.229811    0.685275
      6          6           0       -1.102562   -1.355859    1.969910
      7          1           0       -1.524213   -1.157353    4.062967
      8          1           0       -3.865395   -0.408293    3.690846
      9          1           0       -4.746787   -0.233537    1.373897
     10          1           0       -0.078246   -1.669860    2.127304
     11         53           0       -0.265669   -1.634472   -0.938132
     12          6           0       -3.554177   -0.823044   -0.958551
     13          8           0       -2.946966   -1.507008   -1.819615
     14          8           0       -4.595646   -0.160790   -1.103128
     15          6           0        1.785861   -1.118731   -0.665179
     16          6           0        2.265962   -0.187174    0.170982
     17          6           0        3.747383    0.036048    0.110307
     18          6           0        4.281240    1.323831   -0.010863
     19          6           0        4.626220   -1.050566    0.144010
     20          6           0        5.652970    1.515718   -0.118472
     21          1           0        3.615788    2.180382   -0.030311
     22          6           0        6.000401   -0.857895    0.041946
     23          1           0        4.225328   -2.051721    0.258293
     24          6           0        6.519061    0.425344   -0.092123
     25          1           0        6.047319    2.520927   -0.223889
     26          1           0        6.666263   -1.713825    0.074762
     27          1           0        7.590318    0.577222   -0.169108
     28          6           0        0.150489    1.940834   -0.828141
     29          6           0        0.120492    1.656859    0.535930
     30          6           0       -0.984842    2.047541    1.289843
     31          6           0       -2.044899    2.709919    0.682772
     32          6           0       -2.039478    2.983538   -0.684789
     33          6           0       -0.924907    2.585007   -1.425820
     34          1           0        1.001890    1.641374   -1.429541
     35          1           0       -1.032707    1.816254    2.348698
     36          1           0       -2.902497    2.996646    1.283780
     37          1           0       -0.895059    2.781061   -2.493575
     38         16           0        1.464320    0.867623    1.398068
     39          6           0       -3.188307    3.697115   -1.344269
     40          1           0       -4.086087    3.660478   -0.723205
     41          1           0       -2.944141    4.750924   -1.516439
     42          1           0       -3.423428    3.253105   -2.315074
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2624054           0.1131914           0.1011975
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.8043554368 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.7673666864 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.7619530719 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.19D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.98D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999953   -0.009710   -0.000060    0.000701 Ang=  -1.12 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37956747.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.13D-14 for    575.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.56D-15 for   3552    853.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.20D-14 for    575.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.54D-14 for   2969   2543.
 Error on total polarization charges =  0.06431
 SCF Done:  E(RwB97XD) =  -8316.25187725     A.U. after   15 cycles
            NFock= 15  Conv=0.29D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000005749    0.000004090    0.000005995
      2        6           0.000002822    0.000002652    0.000005521
      3        6           0.000001290    0.000005409   -0.000001714
      4        6          -0.000005358   -0.000005838    0.000005092
      5        6          -0.000002468    0.000024583    0.000019338
      6        6          -0.000016932   -0.000021240   -0.000001952
      7        1           0.000001020    0.000006364    0.000008395
      8        1           0.000001938    0.000006582    0.000007470
      9        1          -0.000004248   -0.000004702    0.000004671
     10        1           0.000014869    0.000006904    0.000001300
     11       53           0.000008404   -0.000018902    0.000004763
     12        6           0.000013262   -0.000009650   -0.000006658
     13        8           0.000001876    0.000003678    0.000010754
     14        8          -0.000013413   -0.000008540    0.000003240
     15        6           0.000004364    0.000005404   -0.000007580
     16        6          -0.000012454   -0.000025004   -0.000003962
     17        6          -0.000006433    0.000014072    0.000004839
     18        6           0.000003421   -0.000000090   -0.000004811
     19        6           0.000000237   -0.000000032   -0.000000163
     20        6           0.000001582    0.000000914   -0.000003308
     21        1           0.000002218    0.000000719   -0.000002487
     22        6          -0.000000363   -0.000001404   -0.000001909
     23        1           0.000001870   -0.000003129    0.000008259
     24        6           0.000000214    0.000000838   -0.000000067
     25        1          -0.000000523    0.000003100   -0.000006906
     26        1          -0.000000195   -0.000001373    0.000000874
     27        1          -0.000000119    0.000000215   -0.000001929
     28        6          -0.000004616   -0.000027978   -0.000023144
     29        6          -0.000007538   -0.000007345    0.000003278
     30        6           0.000000777   -0.000002564   -0.000007646
     31        6          -0.000003850   -0.000015929   -0.000006161
     32        6           0.000033356    0.000040276    0.000019165
     33        6          -0.000003490   -0.000011443   -0.000012208
     34        1          -0.000005208    0.000000623   -0.000003498
     35        1          -0.000006216    0.000002491    0.000002063
     36        1           0.000002269    0.000011939    0.000008495
     37        1           0.000002952    0.000004487   -0.000002246
     38       16           0.000009750    0.000028614    0.000016996
     39        6           0.000001022    0.000020373   -0.000010803
     40        1          -0.000010417   -0.000008614   -0.000005959
     41        1          -0.000006207   -0.000015361   -0.000016792
     42        1          -0.000005212   -0.000005191   -0.000008608
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000040276 RMS     0.000010264

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000055318 RMS     0.000009585
 Search for a local minimum.
 Step number  91 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70   71
                                                     72   73   74   75   76
                                                     77   78   79   80   81
                                                     82   83   84   85   86
                                                     87   88   89   90   91
 DE=  9.94D-06 DEPred=-1.61D-06 R=-6.16D+00
 Trust test=-6.16D+00 RLast= 2.02D-01 DXMaxT set to 5.00D-02
 ITU= -1  1 -1 -1  0  1  0 -1  1  1  1 -1  1 -1  1 -1 -1  1  1 -1
 ITU= -1  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1  1  1 -1 -1
 ITU=  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1 -1
 ITU= -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0  0
 ITU=  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00009   0.00402   0.00478   0.00681   0.01219
     Eigenvalues ---    0.01584   0.01625   0.01681   0.01707   0.01743
     Eigenvalues ---    0.01762   0.01801   0.01865   0.02040   0.02128
     Eigenvalues ---    0.02232   0.02277   0.02317   0.02393   0.02398
     Eigenvalues ---    0.02427   0.02505   0.02548   0.02671   0.02683
     Eigenvalues ---    0.02730   0.02744   0.02770   0.02903   0.02912
     Eigenvalues ---    0.02964   0.03097   0.03470   0.05149   0.05711
     Eigenvalues ---    0.05753   0.06865   0.10476   0.10557   0.10700
     Eigenvalues ---    0.11109   0.11157   0.11315   0.11519   0.11647
     Eigenvalues ---    0.11770   0.11875   0.12148   0.12223   0.12236
     Eigenvalues ---    0.12373   0.12475   0.12559   0.12700   0.13914
     Eigenvalues ---    0.14222   0.15498   0.16337   0.16975   0.18419
     Eigenvalues ---    0.18715   0.18876   0.18980   0.19101   0.19296
     Eigenvalues ---    0.19370   0.19474   0.19498   0.20192   0.20536
     Eigenvalues ---    0.21363   0.21666   0.22925   0.24170   0.25613
     Eigenvalues ---    0.27018   0.28227   0.29011   0.30748   0.32337
     Eigenvalues ---    0.33082   0.33540   0.33629   0.34171   0.34736
     Eigenvalues ---    0.35681   0.36034   0.36071   0.36108   0.36119
     Eigenvalues ---    0.36142   0.36256   0.36279   0.36332   0.36433
     Eigenvalues ---    0.36511   0.36554   0.37272   0.39337   0.40437
     Eigenvalues ---    0.41713   0.42242   0.42430   0.42605   0.42921
     Eigenvalues ---    0.45700   0.47364   0.47749   0.47804   0.47822
     Eigenvalues ---    0.48043   0.49687   0.51611   0.51702   0.52227
     Eigenvalues ---    0.55381   0.58911   0.74436   0.83389   2.53248
 Eigenvalue     1 is   8.99D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42030  -0.41495  -0.40696  -0.40657  -0.40123
                          D93       D35       D34       D76       D37
   1                   -0.39323  -0.01977  -0.01952   0.01950  -0.01913
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    91   90   89   88   87   86   85   84   83   82
 RFO step:  Lambda=-1.98416482D-07.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 RFO-DIIS uses    5 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 Rare condition: small coef for last iteration:  0.488D-06
 EnCoef did   100 forward-backward iterations
 Rare condition: small coef for last iteration:  0.488D-06
 EnCoef did   100 forward-backward iterations
 Rare condition: small coef for last iteration:  0.493D-06
 EnCoef did   100 forward-backward iterations
 Rare condition: small coef for last iteration:  0.471D-06
 EnCoef did   100 forward-backward iterations
 Rare condition: small coef for last iteration:  0.103D-05
 EnCoef did   100 forward-backward iterations
 DidBck=F Rises=T En-DIIS coefs:    1.00000    0.00000    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00167975 RMS(Int)=  0.00000145
 Iteration  2 RMS(Cart)=  0.00000172 RMS(Int)=  0.00000001
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62787   0.00000   0.00000   0.00001   0.00001   2.62788
    R2        2.62681  -0.00001   0.00000  -0.00002  -0.00002   2.62679
    R3        2.04941  -0.00000   0.00000  -0.00000  -0.00000   2.04941
    R4        2.62488   0.00000   0.00000  -0.00000  -0.00000   2.62487
    R5        2.04975  -0.00000   0.00000   0.00000   0.00000   2.04975
    R6        2.63723  -0.00000   0.00000   0.00000   0.00000   2.63723
    R7        2.04863   0.00000   0.00000   0.00000   0.00000   2.04863
    R8        2.63224   0.00000   0.00000  -0.00001  -0.00001   2.63223
    R9        2.89758  -0.00000   0.00000   0.00001   0.00001   2.89759
   R10        2.62487  -0.00001   0.00000   0.00003   0.00003   2.62491
   R11        4.06248  -0.00000   0.00000   0.00002   0.00002   4.06249
   R12        2.04632   0.00001   0.00000   0.00003   0.00003   2.04634
   R13        4.03060   0.00000   0.00000  -0.00014  -0.00014   4.03046
   R14        2.37380  -0.00001   0.00000  -0.00002  -0.00002   2.37378
   R15        2.34824   0.00001   0.00000  -0.00001  -0.00001   2.34823
   R16        2.53354   0.00001   0.00000  -0.00001  -0.00001   2.53353
   R17        2.83340   0.00001   0.00000   0.00005   0.00005   2.83345
   R18        3.41250   0.00001   0.00000   0.00006   0.00006   3.41255
   R19        2.64431   0.00000   0.00000  -0.00001  -0.00001   2.64430
   R20        2.64171   0.00000   0.00000   0.00000   0.00000   2.64171
   R21        2.62532   0.00000   0.00000   0.00001   0.00001   2.62533
   R22        2.05006  -0.00000   0.00000  -0.00000  -0.00000   2.05006
   R23        2.62931  -0.00000   0.00000  -0.00000  -0.00000   2.62931
   R24        2.04936  -0.00000   0.00000  -0.00000  -0.00000   2.04936
   R25        2.63190  -0.00000   0.00000  -0.00000  -0.00000   2.63190
   R26        2.05022   0.00000   0.00000   0.00000   0.00000   2.05022
   R27        2.62780  -0.00000   0.00000   0.00000   0.00000   2.62780
   R28        2.05021   0.00000   0.00000  -0.00000  -0.00000   2.05021
   R29        2.04979   0.00000   0.00000   0.00000   0.00000   2.04980
   R30        2.63360   0.00000   0.00000  -0.00005  -0.00005   2.63354
   R31        2.62438  -0.00001   0.00000   0.00005   0.00005   2.62443
   R32        2.04950  -0.00000   0.00000  -0.00000  -0.00000   2.04949
   R33        2.63397   0.00000   0.00000   0.00006   0.00006   2.63403
   R34        3.36565  -0.00001   0.00000  -0.00001  -0.00001   3.36564
   R35        2.62597   0.00000   0.00000  -0.00006  -0.00006   2.62591
   R36        2.05012   0.00000   0.00000   0.00000   0.00000   2.05012
   R37        2.63555   0.00001   0.00000   0.00008   0.00008   2.63563
   R38        2.05181   0.00000   0.00000   0.00001   0.00001   2.05182
   R39        2.63901  -0.00000   0.00000  -0.00006  -0.00006   2.63895
   R40        2.84334   0.00001   0.00000   0.00004   0.00004   2.84338
   R41        2.05227   0.00000   0.00000  -0.00001  -0.00001   2.05227
   R42        2.06411   0.00001   0.00000   0.00004   0.00004   2.06414
   R43        2.06989  -0.00002   0.00000  -0.00003  -0.00003   2.06986
   R44        2.06568   0.00000   0.00000  -0.00002  -0.00002   2.06566
    A1        2.09117  -0.00000   0.00000  -0.00001  -0.00001   2.09116
    A2        2.10441   0.00000   0.00000   0.00000   0.00000   2.10441
    A3        2.08759   0.00000   0.00000   0.00001   0.00001   2.08760
    A4        2.09362   0.00000   0.00000   0.00001   0.00001   2.09363
    A5        2.09601  -0.00000   0.00000  -0.00000  -0.00000   2.09601
    A6        2.09350  -0.00000   0.00000  -0.00000  -0.00000   2.09349
    A7        2.11989  -0.00000   0.00000   0.00001   0.00001   2.11990
    A8        2.10777  -0.00000   0.00000   0.00001   0.00001   2.10777
    A9        2.05550   0.00000   0.00000  -0.00001  -0.00001   2.05549
   A10        2.04598  -0.00000   0.00000  -0.00002  -0.00002   2.04596
   A11        2.08733   0.00000   0.00000   0.00001   0.00001   2.08734
   A12        2.14895   0.00000   0.00000   0.00001   0.00001   2.14896
   A13        2.13490   0.00001   0.00000   0.00001   0.00001   2.13491
   A14        2.11139   0.00002   0.00000   0.00012   0.00012   2.11151
   A15        2.03688  -0.00002   0.00000  -0.00012  -0.00012   2.03676
   A16        2.07993   0.00000   0.00000  -0.00000  -0.00000   2.07993
   A17        2.09709   0.00001   0.00000   0.00000   0.00000   2.09709
   A18        2.10612  -0.00001   0.00000  -0.00000  -0.00000   2.10612
   A19        2.05085   0.00004   0.00000  -0.00007  -0.00007   2.05078
   A20        2.00520   0.00000   0.00000   0.00006   0.00006   2.00526
   A21        2.04375  -0.00000   0.00000  -0.00000  -0.00000   2.04374
   A22        2.23389   0.00000   0.00000  -0.00006  -0.00006   2.23384
   A23        2.20466   0.00006   0.00000   0.00013   0.00013   2.20479
   A24        2.01753  -0.00003   0.00000  -0.00011  -0.00011   2.01742
   A25        2.30594   0.00005   0.00000   0.00033   0.00033   2.30627
   A26        1.95967  -0.00002   0.00000  -0.00022  -0.00022   1.95945
   A27        2.11468   0.00002   0.00000   0.00007   0.00007   2.11475
   A28        2.09953  -0.00001   0.00000  -0.00007  -0.00007   2.09947
   A29        2.06870  -0.00001   0.00000  -0.00000  -0.00000   2.06870
   A30        2.10659   0.00000   0.00000  -0.00000  -0.00000   2.10658
   A31        2.08766   0.00000   0.00000   0.00000   0.00000   2.08767
   A32        2.08889  -0.00000   0.00000   0.00000   0.00000   2.08889
   A33        2.10772   0.00000   0.00000   0.00001   0.00001   2.10773
   A34        2.08028  -0.00000   0.00000  -0.00000  -0.00000   2.08027
   A35        2.09516  -0.00000   0.00000  -0.00000  -0.00000   2.09516
   A36        2.09950   0.00000   0.00000   0.00000   0.00000   2.09950
   A37        2.08793  -0.00000   0.00000  -0.00000  -0.00000   2.08793
   A38        2.09575  -0.00000   0.00000  -0.00000  -0.00000   2.09575
   A39        2.09814  -0.00000   0.00000  -0.00001  -0.00001   2.09813
   A40        2.08828  -0.00000   0.00000   0.00001   0.00001   2.08828
   A41        2.09675   0.00000   0.00000   0.00000   0.00000   2.09675
   A42        2.08558  -0.00000   0.00000   0.00000   0.00000   2.08559
   A43        2.09808   0.00000   0.00000  -0.00000  -0.00000   2.09808
   A44        2.09950   0.00000   0.00000  -0.00000  -0.00000   2.09949
   A45        2.09334   0.00000   0.00000   0.00001   0.00001   2.09335
   A46        2.09831   0.00000   0.00000   0.00001   0.00001   2.09832
   A47        2.09130  -0.00001   0.00000  -0.00002  -0.00002   2.09128
   A48        2.08216   0.00000   0.00000  -0.00001  -0.00001   2.08215
   A49        2.15059  -0.00002   0.00000   0.00004   0.00004   2.15063
   A50        2.04961   0.00002   0.00000  -0.00004  -0.00004   2.04958
   A51        2.09701  -0.00001   0.00000   0.00001   0.00001   2.09701
   A52        2.09803   0.00001   0.00000   0.00002   0.00002   2.09806
   A53        2.08789  -0.00000   0.00000  -0.00003  -0.00003   2.08786
   A54        2.11639  -0.00000   0.00000  -0.00000  -0.00000   2.11639
   A55        2.07898  -0.00000   0.00000   0.00000   0.00000   2.07899
   A56        2.08752   0.00000   0.00000   0.00000   0.00000   2.08752
   A57        2.05718   0.00000   0.00000  -0.00001  -0.00001   2.05717
   A58        2.11748   0.00000   0.00000  -0.00012  -0.00012   2.11735
   A59        2.10848  -0.00000   0.00000   0.00013   0.00013   2.10861
   A60        2.12002  -0.00000   0.00000  -0.00000  -0.00000   2.12002
   A61        2.07783   0.00000   0.00000  -0.00002  -0.00002   2.07781
   A62        2.08533   0.00000   0.00000   0.00002   0.00002   2.08535
   A63        1.83885  -0.00001   0.00000   0.00014   0.00014   1.83899
   A64        1.94169  -0.00000   0.00000  -0.00006  -0.00006   1.94163
   A65        1.93367   0.00001   0.00000   0.00004   0.00004   1.93371
   A66        1.93998   0.00000   0.00000   0.00006   0.00006   1.94004
   A67        1.88059   0.00000   0.00000  -0.00006  -0.00006   1.88053
   A68        1.89079  -0.00000   0.00000  -0.00000  -0.00000   1.89079
   A69        1.87459  -0.00000   0.00000   0.00002   0.00002   1.87460
    D1        0.01940  -0.00000   0.00000   0.00010   0.00010   0.01950
    D2       -3.13347  -0.00000   0.00000   0.00008   0.00008  -3.13339
    D3       -3.12578   0.00000   0.00000   0.00007   0.00007  -3.12571
    D4        0.00454   0.00000   0.00000   0.00004   0.00004   0.00459
    D5       -0.00251   0.00001   0.00000   0.00013   0.00013  -0.00238
    D6        3.12949   0.00000   0.00000  -0.00013  -0.00013   3.12936
    D7       -3.14055   0.00000   0.00000   0.00016   0.00016  -3.14039
    D8       -0.00856  -0.00000   0.00000  -0.00010  -0.00010  -0.00865
    D9       -0.00329  -0.00000   0.00000  -0.00015  -0.00015  -0.00343
   D10        3.13003  -0.00000   0.00000  -0.00023  -0.00023   3.12980
   D11       -3.13362  -0.00000   0.00000  -0.00012  -0.00012  -3.13375
   D12       -0.00031  -0.00000   0.00000  -0.00020  -0.00020  -0.00051
   D13       -0.02876   0.00000   0.00000  -0.00004  -0.00004  -0.02881
   D14        3.06788   0.00000   0.00000  -0.00000  -0.00000   3.06788
   D15        3.12086   0.00000   0.00000   0.00004   0.00004   3.12090
   D16       -0.06568   0.00000   0.00000   0.00008   0.00008  -0.06560
   D17        0.04651   0.00000   0.00000   0.00028   0.00028   0.04680
   D18       -3.08856  -0.00002   0.00000  -0.00003  -0.00003  -3.08860
   D19       -3.04841   0.00000   0.00000   0.00024   0.00024  -3.04817
   D20        0.09970  -0.00001   0.00000  -0.00008  -0.00008   0.09962
   D21       -2.75341  -0.00001   0.00000  -0.00153  -0.00153  -2.75493
   D22        0.36210  -0.00001   0.00000  -0.00150  -0.00150   0.36060
   D23        0.34046  -0.00001   0.00000  -0.00148  -0.00148   0.33898
   D24       -2.82722  -0.00001   0.00000  -0.00145  -0.00145  -2.82867
   D25       -0.03152  -0.00001   0.00000  -0.00033  -0.00033  -0.03185
   D26        3.11972  -0.00000   0.00000  -0.00007  -0.00007   3.11965
   D27        3.10382   0.00001   0.00000  -0.00002  -0.00002   3.10380
   D28       -0.02812   0.00001   0.00000   0.00024   0.00024  -0.02789
   D29        2.54727   0.00001   0.00000   0.00045   0.00045   2.54772
   D30       -0.58816  -0.00001   0.00000   0.00015   0.00015  -0.58800
   D31       -0.42726  -0.00003   0.00000  -0.00016  -0.00016  -0.42743
   D32       -3.07979  -0.00001   0.00000   0.00007   0.00007  -3.07972
   D33        0.07402  -0.00002   0.00000  -0.00006  -0.00006   0.07396
   D34        2.27309  -0.00001   0.00000  -0.00065  -0.00065   2.27244
   D35       -0.84327  -0.00000   0.00000  -0.00061  -0.00061  -0.84389
   D36       -0.87830   0.00001   0.00000  -0.00054  -0.00054  -0.87884
   D37        2.28853   0.00001   0.00000  -0.00051  -0.00051   2.28802
   D38       -0.90494   0.00000   0.00000   0.00118   0.00118  -0.90376
   D39        2.24856  -0.00001   0.00000   0.00105   0.00105   2.24961
   D40       -3.09767   0.00000   0.00000   0.00007   0.00007  -3.09761
   D41        0.03380   0.00000   0.00000   0.00007   0.00007   0.03388
   D42        0.01912   0.00000   0.00000   0.00003   0.00003   0.01915
   D43       -3.13259   0.00000   0.00000   0.00004   0.00004  -3.13255
   D44        3.10269  -0.00000   0.00000  -0.00008  -0.00008   3.10261
   D45       -0.04647  -0.00000   0.00000  -0.00009  -0.00009  -0.04656
   D46       -0.01433  -0.00000   0.00000  -0.00004  -0.00004  -0.01437
   D47        3.11970  -0.00000   0.00000  -0.00005  -0.00005   3.11965
   D48       -0.01250   0.00000   0.00000  -0.00001  -0.00001  -0.01251
   D49        3.12852  -0.00000   0.00000  -0.00004  -0.00004   3.12848
   D50        3.13921  -0.00000   0.00000  -0.00001  -0.00001   3.13920
   D51       -0.00295  -0.00000   0.00000  -0.00004  -0.00004  -0.00299
   D52        0.00288   0.00000   0.00000   0.00004   0.00004   0.00292
   D53        3.13673   0.00000   0.00000   0.00005   0.00005   3.13678
   D54       -3.13108   0.00000   0.00000   0.00004   0.00004  -3.13104
   D55        0.00277   0.00000   0.00000   0.00006   0.00006   0.00283
   D56        0.00069  -0.00000   0.00000  -0.00000  -0.00000   0.00069
   D57       -3.13394  -0.00000   0.00000  -0.00002  -0.00002  -3.13396
   D58       -3.14033   0.00000   0.00000   0.00003   0.00003  -3.14030
   D59        0.00822   0.00000   0.00000   0.00001   0.00001   0.00823
   D60        0.00408  -0.00000   0.00000  -0.00001  -0.00001   0.00407
   D61        3.13871  -0.00000   0.00000   0.00001   0.00001   3.13872
   D62       -3.12973  -0.00000   0.00000  -0.00003  -0.00003  -3.12976
   D63        0.00491  -0.00000   0.00000  -0.00001  -0.00001   0.00489
   D64       -0.02024   0.00001   0.00000   0.00012   0.00012  -0.02012
   D65       -3.11727   0.00002   0.00000   0.00047   0.00047  -3.11680
   D66       -3.13872  -0.00000   0.00000  -0.00002  -0.00002  -3.13875
   D67        0.04743   0.00001   0.00000   0.00033   0.00033   0.04776
   D68        0.02112  -0.00000   0.00000  -0.00001  -0.00001   0.02110
   D69       -3.11996  -0.00001   0.00000  -0.00013  -0.00013  -3.12009
   D70        3.13969   0.00001   0.00000   0.00013   0.00013   3.13982
   D71       -0.00138   0.00000   0.00000   0.00001   0.00001  -0.00137
   D72        0.00286  -0.00001   0.00000  -0.00009  -0.00009   0.00277
   D73        3.11988  -0.00000   0.00000   0.00007   0.00007   3.11995
   D74        3.10244  -0.00002   0.00000  -0.00042  -0.00042   3.10203
   D75       -0.06371  -0.00001   0.00000  -0.00026  -0.00026  -0.06398
   D76       -0.51833   0.00002   0.00000   0.00011   0.00011  -0.51821
   D77        2.66706   0.00003   0.00000   0.00046   0.00046   2.66751
   D78        0.01434   0.00000   0.00000  -0.00004  -0.00004   0.01429
   D79        3.12964   0.00001   0.00000   0.00021   0.00021   3.12985
   D80       -3.10283  -0.00001   0.00000  -0.00020  -0.00020  -3.10303
   D81        0.01247  -0.00000   0.00000   0.00005   0.00005   0.01252
   D82       -0.01361   0.00000   0.00000   0.00014   0.00014  -0.01347
   D83        3.13846  -0.00001   0.00000  -0.00020  -0.00020   3.13827
   D84       -3.12879  -0.00000   0.00000  -0.00011  -0.00011  -3.12890
   D85        0.02328  -0.00001   0.00000  -0.00045  -0.00045   0.02283
   D86       -0.00413  -0.00000   0.00000  -0.00011  -0.00011  -0.00425
   D87        3.13694   0.00000   0.00000  -0.00000  -0.00000   3.13694
   D88        3.12704   0.00001   0.00000   0.00022   0.00022   3.12726
   D89       -0.01507   0.00001   0.00000   0.00033   0.00033  -0.01474
   D90       -0.32007   0.00000   0.00000  -0.00426  -0.00426  -0.32433
   D91        1.77150   0.00001   0.00000  -0.00434  -0.00434   1.76716
   D92       -2.42880   0.00001   0.00000  -0.00426  -0.00426  -2.43305
   D93        2.83231  -0.00001   0.00000  -0.00461  -0.00461   2.82771
   D94       -1.35931  -0.00001   0.00000  -0.00469  -0.00469  -1.36400
   D95        0.72358  -0.00000   0.00000  -0.00460  -0.00460   0.71898
         Item               Value     Threshold  Converged?
 Maximum Force            0.000055     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.008182     0.001800     NO 
 RMS     Displacement     0.001680     0.001200     NO 
 Predicted change in Energy=-9.982071D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.456436   -2.874932    2.220589
      2          6           0       -2.805481   -2.547277    2.301357
      3          6           0       -3.427307   -1.902175    1.239962
      4          6           0       -2.726653   -1.565383    0.080975
      5          6           0       -1.368191   -1.871284    0.046011
      6          6           0       -0.729220   -2.534326    1.085975
      7          1           0       -0.964424   -3.391710    3.037291
      8          1           0       -3.375405   -2.804121    3.187782
      9          1           0       -4.480804   -1.650356    1.284478
     10          1           0        0.324243   -2.776706    1.021994
     11         53           0       -0.152609   -1.319298   -1.638989
     12          6           0       -3.475934   -0.941967   -1.102691
     13          8           0       -2.906862   -1.069853   -2.215219
     14          8           0       -4.569517   -0.403948   -0.860319
     15          6           0        1.876051   -0.783415   -1.256464
     16          6           0        2.368893   -0.312318   -0.102072
     17          6           0        3.819717    0.065625   -0.123569
     18          6           0        4.252124    1.306108    0.358389
     19          6           0        4.768824   -0.810822   -0.657665
     20          6           0        5.591676    1.667269    0.286192
     21          1           0        3.531772    1.996457    0.784294
     22          6           0        6.111276   -0.451332   -0.724766
     23          1           0        4.448598   -1.783219   -1.015412
     24          6           0        6.527677    0.789681   -0.255530
     25          1           0        5.905966    2.638357    0.653997
     26          1           0        6.833246   -1.147387   -1.138687
     27          1           0        7.574326    1.070188   -0.304776
     28          6           0        0.028653    1.800636    0.146886
     29          6           0        0.147591    0.906178    1.208937
     30          6           0       -0.904927    0.777748    2.113689
     31          6           0       -2.059986    1.533233    1.952470
     32          6           0       -2.202906    2.417856    0.883708
     33          6           0       -1.139559    2.534212   -0.014004
     34          1           0        0.837283    1.910625   -0.567436
     35          1           0       -0.836291    0.071399    2.934250
     36          1           0       -2.873882    1.411803    2.660805
     37          1           0       -1.224495    3.212146   -0.858168
     38         16           0        1.617496   -0.050515    1.519018
     39          6           0       -3.454772    3.233377    0.705576
     40          1           0       -4.286011    2.812197    1.275454
     41          1           0       -3.301154    4.261796    1.049797
     42          1           0       -3.748232    3.281009   -0.346317
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390613   0.000000
     3  C    2.406703   1.389023   0.000000
     4  C    2.811817   2.429079   1.395562   0.000000
     5  C    2.396640   2.758506   2.380427   1.392917   0.000000
     6  C    1.390037   2.405864   2.775428   2.436926   1.389040
     7  H    1.084499   2.155030   3.393361   3.896244   3.379716
     8  H    2.150098   1.084680   2.147139   3.406993   3.843152
     9  H    3.394510   2.155277   1.084090   2.129011   3.357227
    10  H    2.148742   3.388891   3.858295   3.414789   2.153292
    11  I    4.360769   4.906322   4.399062   3.105565   2.149780
    12  C    4.342685   3.822835   2.532268   1.533341   2.574048
    13  O    5.003842   4.753159   3.591920   2.355957   2.850081
    14  O    5.028820   4.207360   2.821437   2.372997   3.636344
    15  C    5.250696   6.138896   5.967359   4.856449   3.661284
    16  C    5.157023   6.127451   6.158298   5.250549   4.051925
    17  C    6.479177   7.523348   7.632222   6.749591   5.540285
    18  C    7.316866   8.272453   8.369223   7.551538   6.463848
    19  C    7.162315   8.315118   8.483431   7.569486   6.267590
    20  C    8.605194   9.609138   9.746418   8.926743   7.811452
    21  H    7.118678   7.944040   7.989727   7.235277   6.286025
    22  C    8.474621   9.646707   9.846302   8.944233   7.651978
    23  H    6.821507   8.012890   8.193335   7.261800   5.913493
    24  C    9.127245  10.236249  10.420378   9.555217   8.337648
    25  H    9.330355  10.271022  10.395661   9.618830   8.580201
    26  H    9.109773  10.329504  10.559670   9.646448   8.318119
    27  H   10.173303  11.296830  11.500308  10.639794   9.420399
    28  C    5.326037   5.619467   5.181630   4.350418   3.929929
    29  C    4.230028   4.673368   4.546175   3.955021   3.371096
    30  C    3.695627   3.834464   3.782563   3.597342   3.392237
    31  C    4.457363   4.162697   3.765537   3.680810   3.962815
    32  C    5.509816   5.198593   4.504303   4.096936   4.449181
    33  C    5.861114   5.827326   5.146625   4.397109   4.411833
    34  H    5.994646   6.432153   5.999238   5.020429   4.420776
    35  H    3.094311   3.337023   3.671372   3.793903   3.521201
    36  H    4.536413   3.975952   3.647948   3.942187   4.459026
    37  H    6.825325   6.756706   5.950698   5.095415   5.165215
    38  S    4.233035   5.138930   5.381129   4.820210   3.794638
    39  C    6.603033   6.031919   5.163353   4.893708   5.553954
    40  H    6.422087   5.654061   4.792070   4.798081   5.653335
    41  H    7.463687   6.940862   6.168194   5.935039   6.508349
    42  H    7.052443   6.470539   5.429979   4.971290   5.688993
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144309   0.000000
     8  H    3.390085   2.486109   0.000000
     9  H    3.859429   4.297627   2.485085   0.000000
    10  H    1.082879   2.469881   4.287048   4.942271   0.000000
    11  I    3.038783   5.178951   5.990729   5.233502   3.071199
    12  C    3.856202   5.426635   4.678234   2.685173   4.724605
    13  O    4.217189   6.062420   5.693824   3.881000   4.881899
    14  O    4.803587   6.092190   4.855291   2.482248   5.755169
    15  C    3.916650   5.771294   7.170242   6.900550   3.401866
    16  C    3.993379   5.518085   7.073131   7.115562   3.393719
    17  C    5.377320   6.695686   8.424385   8.592197   4.648602
    18  C    6.331832   7.513879   9.114748   9.266194   5.704208
    19  C    6.019903   7.292724   9.224379   9.488539   5.142009
    20  C    7.631958   8.726068  10.431735  10.651670   6.930813
    21  H    6.226962   7.370489   8.748222   8.817642   5.755678
    22  C    7.376315   8.536066  10.528093  10.847437   6.476749
    23  H    5.638243   6.950716   8.940028   9.221788   4.706203
    24  C    8.093899   9.190118  11.083449  11.380337   7.268685
    25  H    8.424307   9.446907  11.053708  11.255024   7.785497
    26  H    8.003975   9.125757  11.210694  11.581556   7.049138
    27  H    9.158362  10.197461  12.128678  12.460067   8.314001
    28  C    4.499795   6.025039   6.483706   5.791258   4.669610
    29  C    3.552603   4.801177   5.485768   5.288064   3.691855
    30  C    3.472305   4.270943   4.481821   4.401156   3.916223
    31  C    4.366554   5.160635   4.697761   4.054851   5.012576
    32  C    5.170761   6.318451   5.826882   4.679721   5.778329
    33  C    5.202731   6.667655   6.614245   5.510044   5.605521
    34  H    4.994525   6.659952   7.353722   6.662749   4.976000
    35  H    3.196465   3.467010   3.844475   4.355303   3.621501
    36  H    4.759370   5.182809   4.278229   3.722001   5.518815
    37  H    6.086619   7.671581   7.562512   6.232047   6.465289
    38  S    3.444404   4.487209   5.941058   6.309023   3.058048
    39  C    6.390597   7.451879   6.528324   5.023815   7.106488
    40  H    6.424326   7.254341   6.002435   4.466811   7.249450
    41  H    7.266597   8.245398   7.382660   6.033257   7.917373
    42  H    6.707012   7.982704   7.046819   5.245429   7.426523
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387400   0.000000
    13  O    2.824920   1.256151   0.000000
    14  O    4.577474   1.242632   2.245797   0.000000
    15  C    2.132829   5.356541   4.886463   6.468870   0.000000
    16  C    3.119951   5.963195   5.733484   6.980320   1.340688
    17  C    4.471452   7.429700   7.135207   8.434604   2.404611
    18  C    5.503085   8.179943   7.969926   9.068125   3.552404
    19  C    5.044011   8.257801   7.836404   9.349397   2.954225
    20  C    6.754459   9.537225   9.272219  10.433325   4.710786
    21  H    5.517354   7.829622   7.736624   8.607995   3.825414
    22  C    6.389477   9.607192   9.161377  10.681758   4.281368
    23  H    4.666388   7.969537   7.486736   9.124299   2.770507
    24  C    7.140586  10.187665   9.813703  11.177577   5.011399
    25  H    7.591254  10.194347   9.982442  11.012925   5.621262
    26  H    7.005857  10.311289   9.799727  11.430363   4.971934
    27  H    8.197274  11.260270  10.866687  12.245597   6.067280
    28  C    3.599472   4.622277   4.736718   5.197867   3.472692
    29  C    3.626782   4.678589   4.995921   5.315013   3.452607
    30  C    4.364193   4.462353   5.114764   4.865218   4.639935
    31  C    4.967253   4.179179   4.986270   4.238184   5.581801
    32  C    4.953185   4.105459   4.718370   4.074930   5.609489
    33  C    4.296997   4.327553   4.577990   4.594959   4.652339
    34  H    3.544081   5.198809   5.061330   5.888677   2.968442
    35  H    4.828663   4.928642   5.666282   5.344313   5.064543
    36  H    5.775160   4.479576   5.471317   4.309344   6.536501
    37  H    4.721505   4.731324   4.796610   4.925984   5.073119
    38  S    3.836156   5.797506   5.954275   6.638169   2.882238
    39  C    6.093284   4.550140   5.229630   4.113978   6.957146
    40  H    6.530562   4.517250   5.399737   3.871110   7.570340
    41  H    6.949210   5.634084   6.264366   5.198698   7.587915
    42  H    5.980161   4.298812   4.809439   3.810200   6.998605
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499397   0.000000
    18  C    2.525447   1.399306   0.000000
    19  C    2.513336   1.397935   2.404316   0.000000
    20  C    3.802084   2.423429   1.389263   2.776488   0.000000
    21  H    2.732833   2.152960   1.084842   3.389743   2.144685
    22  C    3.796380   2.424856   2.778177   1.391370   2.404265
    23  H    2.706087   2.146881   3.386720   1.084474   3.860916
    24  C    4.305047   2.806193   2.412827   2.411822   1.392739
    25  H    4.667870   3.402351   2.144170   3.861396   1.084928
    26  H    4.658579   3.403413   3.863039   2.146275   3.390290
    27  H    5.389707   3.890896   3.395950   3.396111   2.153289
    28  C    3.162797   4.177987   4.257581   5.471402   5.566365
    29  C    2.852659   3.995824   4.210767   5.271441   5.573937
    30  C    4.100700   5.275860   5.473154   6.511176   6.807117
    31  C    5.219404   6.405835   6.514247   7.677242   7.832138
    32  C    5.415438   6.543668   6.571100   7.836148   7.853402
    33  C    4.518819   5.540789   5.542306   6.820010   6.793470
    34  H    2.739319   3.534962   3.589391   4.782408   4.836544
    35  H    4.431671   5.570342   5.835369   6.715467   7.132866
    36  H    6.171935   7.373548   7.489476   8.623414   8.796006
    37  H    5.089791   5.990351   5.925061   7.221105   7.082118
    38  S    1.805844   2.749792   3.182569   3.904726   4.501639
    39  C    6.865808   7.977488   7.951801   9.265068   9.190582
    40  H    7.479835   8.672009   8.718317   9.942497   9.992907
    41  H    7.375552   8.348141   8.140402   9.683565   9.295004
    42  H    7.098653   8.225701   8.270582   9.454113   9.499374
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863000   0.000000
    23  H    4.285494   2.150092   0.000000
    24  C    3.393079   1.390570   3.394084   0.000000
    25  H    2.462886   3.389589   4.945824   2.152061   0.000000
    26  H    4.947863   1.084926   2.471037   2.150714   4.290154
    27  H    4.287924   2.152192   4.291516   1.084705   2.482303
    28  C    3.566017   6.544420   5.807828   6.589483   5.958334
    29  C    3.580741   6.414637   5.538884   6.547040   6.038814
    30  C    4.789242   7.667761   6.708953   7.801086   7.209773
    31  C    5.731228   8.824716   7.884722   8.898095   8.146393
    32  C    5.751000   8.941200   8.093095   8.953876   8.115121
    33  C    4.769464   7.873580   7.132357   7.866907   7.077887
    34  H    3.015761   5.780882   5.185244   5.808131   5.264318
    35  H    5.235278   7.869583   6.853429   8.057211   7.566166
    36  H    6.700412   9.780922   8.794399   9.863131   9.089414
    37  H    5.176646   8.200757   7.560581   8.144181   7.311590
    38  S    2.897303   5.038777   4.176211   5.288178   5.135101
    39  C    7.095630  10.350470   9.517945  10.322047   9.379772
    40  H    7.875557  11.079489  10.132093  11.107220  10.212386
    41  H    7.203550  10.675041  10.043204  10.505493   9.357525
    42  H    7.478423  10.549099   9.658266  10.573990   9.727135
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482387   0.000000
    28  C    7.526356   7.594389   0.000000
    29  C    7.377428   7.581202   1.393611   0.000000
    30  C    8.611819   8.822258   2.405449   1.393867   0.000000
    31  C    9.789309   9.906036   2.773815   2.412351   1.389572
    32  C    9.922353   9.940975   2.429758   2.813500   2.426429
    33  C    8.853513   8.840798   1.388790   2.408907   2.768988
    34  H    6.754949   6.794342   1.084544   2.154086   3.392218
    35  H    8.769040   9.067930   3.392313   2.154435   1.084878
    36  H   10.733776  10.866298   3.859494   3.390115   2.139660
    37  H    9.165774   9.072678   2.138428   3.387186   3.854913
    38  S    5.955718   6.329773   2.798916   1.781020   2.720711
    39  C   11.332948  11.284556   3.807772   4.318129   3.809804
    40  H   12.047583  12.091291   4.573100   4.826402   4.034024
    41  H   11.694221  11.414785   4.237945   4.814493   4.360317
    42  H   11.498096  11.536454   4.086516   4.820381   4.516894
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394717   0.000000
    33  C    2.390851   1.396472   0.000000
    34  H    3.858306   3.406737   2.145472   0.000000
    35  H    2.144360   3.402679   3.853521   4.294812   0.000000
    36  H    1.085776   2.149518   3.379687   4.943998   2.454227
    37  H    3.378828   2.149957   1.086012   2.455486   4.939376
    38  S    4.027408   4.592597   4.078274   2.967843   2.835281
    39  C    2.527975   1.504650   2.523259   4.668186   4.671352
    40  H    2.655049   2.155990   3.411765   5.518806   4.707881
    41  H    3.130555   2.152638   2.964577   5.026939   5.214033
    42  H    3.345044   2.155464   2.733736   4.791012   5.435358
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283093   0.000000
    38  S    4.859478   4.936890   0.000000
    39  C    2.734682   2.723945   6.097010   0.000000
    40  H    2.423717   3.753023   6.565503   1.092297   0.000000
    41  H    3.301570   3.009088   6.558149   1.095324   1.766975
    42  H    3.647081   2.576039   6.585557   1.093099   1.771760
                   41         42
    41  H    0.000000
    42  H    1.763790   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.917395   -1.058412    3.057582
      2          6           0       -3.227439   -0.642486    2.846405
      3          6           0       -3.724294   -0.545203    1.552938
      4          6           0       -2.934630   -0.853202    0.444263
      5          6           0       -1.615292   -1.228764    0.686169
      6          6           0       -1.102186   -1.353170    1.970957
      7          1           0       -1.523755   -1.152023    4.063774
      8          1           0       -3.865135   -0.403984    3.690793
      9          1           0       -4.746815   -0.232842    1.373684
     10          1           0       -0.077732   -1.666602    2.128692
     11         53           0       -0.265145   -1.635217   -0.936622
     12          6           0       -3.554145   -0.824968   -0.958070
     13          8           0       -2.945821   -1.508457   -1.818711
     14          8           0       -4.596766   -0.164630   -1.103086
     15          6           0        1.786223   -1.119013   -0.663889
     16          6           0        2.266237   -0.186386    0.171118
     17          6           0        3.747696    0.036675    0.110167
     18          6           0        4.281694    1.324162   -0.013437
     19          6           0        4.626420   -1.049963    0.146024
     20          6           0        5.653453    1.515695   -0.121348
     21          1           0        3.616335    2.180746   -0.034548
     22          6           0        6.000626   -0.857645    0.043642
     23          1           0        4.225416   -2.050849    0.262247
     24          6           0        6.519425    0.425281   -0.092865
     25          1           0        6.047914    2.520655   -0.228699
     26          1           0        6.666393   -1.713584    0.078103
     27          1           0        7.590701    0.576895   -0.170107
     28          6           0        0.148643    1.938807   -0.830197
     29          6           0        0.120037    1.657390    0.534404
     30          6           0       -0.984602    2.049416    1.288695
     31          6           0       -2.045244    2.710655    0.681478
     32          6           0       -2.041140    2.981858   -0.686612
     33          6           0       -0.927356    2.581915   -1.428006
     34          1           0        0.999466    1.638310   -1.431894
     35          1           0       -1.031393    1.820185    2.348046
     36          1           0       -2.902183    2.998624    1.282843
     37          1           0       -0.898514    2.776061   -2.496133
     38         16           0        1.464964    0.870347    1.396823
     39          6           0       -3.190844    3.694012   -1.346148
     40          1           0       -4.089145    3.654480   -0.725983
     41          1           0       -2.948826    4.748610   -1.516397
     42          1           0       -3.424102    3.251038   -2.317864
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2624828           0.1131792           0.1011910
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.8435346637 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.8065440420 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.8011301326 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.19D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.98D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000516   -0.000036   -0.000096 Ang=   0.06 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37892748.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.17D-14 for    866.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.28D-15 for   1982    295.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.14D-14 for    866.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.64D-14 for   3046   2541.
 Error on total polarization charges =  0.06431
 SCF Done:  E(RwB97XD) =  -8316.25187843     A.U. after   11 cycles
            NFock= 11  Conv=0.78D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000797    0.000006668    0.000007795
      2        6           0.000000133    0.000002045    0.000005821
      3        6          -0.000001455   -0.000003008    0.000002550
      4        6           0.000000463   -0.000000344    0.000005190
      5        6           0.000011780    0.000000695    0.000008897
      6        6          -0.000006982    0.000006407    0.000003637
      7        1           0.000000757    0.000005203    0.000008376
      8        1           0.000001726    0.000003641    0.000005806
      9        1          -0.000000852   -0.000000150    0.000004638
     10        1           0.000007373    0.000005217   -0.000000750
     11       53           0.000003759   -0.000020746   -0.000003262
     12        6           0.000005557    0.000001340    0.000000702
     13        8           0.000005588   -0.000011858   -0.000004127
     14        8          -0.000015162   -0.000000063    0.000013938
     15        6          -0.000004192   -0.000004420    0.000000062
     16        6           0.000002778   -0.000001921    0.000003977
     17        6          -0.000004360    0.000001092    0.000001570
     18        6           0.000001540    0.000001686   -0.000002707
     19        6           0.000001882   -0.000000190    0.000000929
     20        6          -0.000001095    0.000000962   -0.000003192
     21        1          -0.000000404    0.000001264   -0.000003141
     22        6           0.000000140   -0.000000951    0.000001625
     23        1          -0.000000166   -0.000002172    0.000004199
     24        6           0.000000799    0.000001254   -0.000003236
     25        1          -0.000000355    0.000002236   -0.000005432
     26        1           0.000000344   -0.000001503    0.000002092
     27        1          -0.000000157    0.000000648   -0.000002142
     28        6          -0.000000776   -0.000008242   -0.000011341
     29        6          -0.000001679   -0.000001980    0.000013146
     30        6           0.000006354   -0.000000135   -0.000002254
     31        6          -0.000000064    0.000007697   -0.000005750
     32        6           0.000002913    0.000000038    0.000001080
     33        6           0.000001004   -0.000004853   -0.000006921
     34        1          -0.000002765    0.000003329   -0.000000702
     35        1          -0.000001575    0.000001147   -0.000000210
     36        1          -0.000000283    0.000004306   -0.000000469
     37        1          -0.000001096   -0.000000885   -0.000006096
     38       16          -0.000007955    0.000008886   -0.000003914
     39        6           0.000001797    0.000009246   -0.000006035
     40        1          -0.000002956   -0.000000983   -0.000007570
     41        1          -0.000002461   -0.000001100   -0.000008777
     42        1          -0.000000691   -0.000009504   -0.000008002
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000020746 RMS     0.000005151

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000044770 RMS     0.000005700
 Search for a local minimum.
 Step number  92 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70   71
                                                     72   73   74   75   76
                                                     77   78   79   80   81
                                                     82   83   84   85   86
                                                     87   88   89   90   91
                                                     92
 DE= -1.19D-06 DEPred=-9.98D-08 R= 1.19D+01
 TightC=F SS=  1.41D+00  RLast= 1.16D-02 DXNew= 8.4090D-02 3.4842D-02
 Trust test= 1.19D+01 RLast= 1.16D-02 DXMaxT set to 5.00D-02
 ITU=  1 -1  1 -1 -1  0  1  0 -1  1  1  1 -1  1 -1  1 -1 -1  1  1
 ITU= -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1  1  1 -1
 ITU= -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1  1
 ITU= -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0  0
 ITU=  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00010   0.00430   0.00494   0.00707   0.01244
     Eigenvalues ---    0.01548   0.01575   0.01627   0.01693   0.01717
     Eigenvalues ---    0.01765   0.01815   0.01869   0.02010   0.02129
     Eigenvalues ---    0.02212   0.02232   0.02319   0.02406   0.02425
     Eigenvalues ---    0.02436   0.02535   0.02550   0.02675   0.02689
     Eigenvalues ---    0.02736   0.02761   0.02780   0.02871   0.02908
     Eigenvalues ---    0.02961   0.03080   0.03255   0.05092   0.05710
     Eigenvalues ---    0.05818   0.06937   0.10513   0.10591   0.10702
     Eigenvalues ---    0.11084   0.11158   0.11292   0.11531   0.11637
     Eigenvalues ---    0.11688   0.11872   0.12151   0.12229   0.12240
     Eigenvalues ---    0.12396   0.12475   0.12530   0.12719   0.13999
     Eigenvalues ---    0.14258   0.15536   0.16557   0.16993   0.18395
     Eigenvalues ---    0.18716   0.18875   0.19043   0.19249   0.19326
     Eigenvalues ---    0.19377   0.19486   0.19511   0.20099   0.20777
     Eigenvalues ---    0.21448   0.21725   0.22770   0.24184   0.25649
     Eigenvalues ---    0.27086   0.28288   0.28991   0.30851   0.32280
     Eigenvalues ---    0.33062   0.33549   0.33658   0.34221   0.34727
     Eigenvalues ---    0.35727   0.36031   0.36068   0.36105   0.36120
     Eigenvalues ---    0.36135   0.36257   0.36281   0.36332   0.36433
     Eigenvalues ---    0.36509   0.36600   0.37384   0.39283   0.41187
     Eigenvalues ---    0.41853   0.42236   0.42453   0.42611   0.43005
     Eigenvalues ---    0.46007   0.47412   0.47773   0.47802   0.47913
     Eigenvalues ---    0.48048   0.49968   0.51684   0.51754   0.52290
     Eigenvalues ---    0.55318   0.58332   0.74708   0.83369   2.51001
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    92   91   90   89   88   87   86   85   84   83
 RFO step:  Lambda=-6.46170435D-08.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 RFO-DIIS uses    5 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=F Rises=T RFO-DIIS coefs:    0.80151    0.17297    0.09437   -0.03187   -0.03698
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00045102 RMS(Int)=  0.00000029
 Iteration  2 RMS(Cart)=  0.00000028 RMS(Int)=  0.00000012
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62788  -0.00000   0.00000  -0.00000  -0.00000   2.62787
    R2        2.62679  -0.00000   0.00000  -0.00000  -0.00000   2.62679
    R3        2.04941   0.00000  -0.00000   0.00000   0.00000   2.04941
    R4        2.62487  -0.00000  -0.00000   0.00000   0.00000   2.62487
    R5        2.04975  -0.00000  -0.00000  -0.00000  -0.00000   2.04975
    R6        2.63723   0.00000   0.00000  -0.00000   0.00000   2.63723
    R7        2.04863   0.00000  -0.00000   0.00000   0.00000   2.04864
    R8        2.63223   0.00001   0.00001  -0.00000   0.00001   2.63224
    R9        2.89759   0.00000   0.00001  -0.00002  -0.00001   2.89759
   R10        2.62491  -0.00001   0.00001  -0.00004  -0.00003   2.62488
   R11        4.06249  -0.00001   0.00006  -0.00009  -0.00004   4.06246
   R12        2.04634   0.00001   0.00000   0.00001   0.00001   2.04635
   R13        4.03046  -0.00000  -0.00004   0.00006   0.00002   4.03048
   R14        2.37378   0.00001   0.00001  -0.00001  -0.00001   2.37378
   R15        2.34823   0.00002  -0.00000   0.00002   0.00002   2.34825
   R16        2.53353   0.00001  -0.00001   0.00001   0.00001   2.53354
   R17        2.83345   0.00000   0.00000  -0.00000   0.00000   2.83345
   R18        3.41255   0.00000   0.00001  -0.00001  -0.00000   3.41255
   R19        2.64430   0.00000   0.00000   0.00000   0.00000   2.64431
   R20        2.64171   0.00000   0.00000   0.00000   0.00000   2.64172
   R21        2.62533   0.00000   0.00000   0.00000   0.00000   2.62533
   R22        2.05006   0.00000   0.00000  -0.00000  -0.00000   2.05006
   R23        2.62931   0.00000  -0.00000  -0.00000  -0.00000   2.62931
   R24        2.04936   0.00000  -0.00000   0.00000   0.00000   2.04936
   R25        2.63190   0.00000  -0.00000  -0.00000  -0.00000   2.63189
   R26        2.05022   0.00000  -0.00000   0.00000   0.00000   2.05022
   R27        2.62780   0.00000  -0.00000   0.00000   0.00000   2.62780
   R28        2.05021   0.00000   0.00000  -0.00000   0.00000   2.05021
   R29        2.04980   0.00000  -0.00000   0.00000   0.00000   2.04980
   R30        2.63354   0.00000  -0.00000   0.00003   0.00003   2.63357
   R31        2.62443  -0.00001  -0.00000  -0.00003  -0.00003   2.62440
   R32        2.04949  -0.00000  -0.00000  -0.00000  -0.00000   2.04949
   R33        2.63403  -0.00000  -0.00001  -0.00002  -0.00003   2.63400
   R34        3.36564  -0.00001  -0.00001  -0.00003  -0.00004   3.36560
   R35        2.62591   0.00001  -0.00000   0.00005   0.00004   2.62595
   R36        2.05012   0.00000  -0.00001   0.00001   0.00001   2.05013
   R37        2.63563   0.00000   0.00000  -0.00003  -0.00003   2.63560
   R38        2.05182   0.00000  -0.00000  -0.00000  -0.00000   2.05182
   R39        2.63895  -0.00000  -0.00000   0.00002   0.00002   2.63897
   R40        2.84338   0.00000   0.00001   0.00000   0.00001   2.84339
   R41        2.05227   0.00000   0.00000   0.00000   0.00000   2.05227
   R42        2.06414   0.00000  -0.00001  -0.00000  -0.00001   2.06414
   R43        2.06986  -0.00000   0.00000  -0.00000  -0.00000   2.06986
   R44        2.06566   0.00000   0.00000   0.00001   0.00001   2.06567
    A1        2.09116  -0.00000   0.00001  -0.00001  -0.00001   2.09115
    A2        2.10441  -0.00000   0.00000  -0.00000  -0.00000   2.10441
    A3        2.08760   0.00000  -0.00001   0.00002   0.00001   2.08761
    A4        2.09363  -0.00000   0.00000  -0.00000  -0.00000   2.09363
    A5        2.09601  -0.00000  -0.00000  -0.00000  -0.00000   2.09601
    A6        2.09349   0.00000   0.00000   0.00000   0.00000   2.09350
    A7        2.11990   0.00000  -0.00001   0.00001   0.00000   2.11990
    A8        2.10777  -0.00000  -0.00001  -0.00000  -0.00001   2.10777
    A9        2.05549   0.00000   0.00001  -0.00001   0.00000   2.05549
   A10        2.04596  -0.00000   0.00001  -0.00001  -0.00000   2.04596
   A11        2.08734  -0.00001  -0.00001  -0.00002  -0.00003   2.08730
   A12        2.14896   0.00002  -0.00001   0.00004   0.00004   2.14899
   A13        2.13491  -0.00000  -0.00001   0.00001  -0.00000   2.13491
   A14        2.11151   0.00003  -0.00003   0.00009   0.00006   2.11157
   A15        2.03676  -0.00003   0.00004  -0.00010  -0.00006   2.03670
   A16        2.07993   0.00000  -0.00000   0.00002   0.00002   2.07995
   A17        2.09709   0.00001   0.00001   0.00002   0.00003   2.09712
   A18        2.10612  -0.00001  -0.00000  -0.00004  -0.00005   2.10607
   A19        2.05078  -0.00004   0.00003  -0.00006  -0.00003   2.05075
   A20        2.00526   0.00000  -0.00001   0.00003   0.00002   2.00528
   A21        2.04374  -0.00001   0.00002  -0.00008  -0.00006   2.04369
   A22        2.23384   0.00001  -0.00001   0.00005   0.00004   2.23388
   A23        2.20479  -0.00001   0.00005   0.00001   0.00006   2.20485
   A24        2.01742   0.00000   0.00003  -0.00005  -0.00002   2.01739
   A25        2.30627   0.00000  -0.00002   0.00003   0.00001   2.30627
   A26        1.95945  -0.00000  -0.00000   0.00002   0.00002   1.95946
   A27        2.11475   0.00000  -0.00000   0.00001   0.00001   2.11475
   A28        2.09947   0.00000   0.00001  -0.00001  -0.00000   2.09946
   A29        2.06870  -0.00000  -0.00001   0.00000  -0.00000   2.06870
   A30        2.10658   0.00000   0.00000  -0.00000   0.00000   2.10658
   A31        2.08767  -0.00000  -0.00000   0.00001   0.00001   2.08767
   A32        2.08889  -0.00000  -0.00000  -0.00000  -0.00001   2.08888
   A33        2.10773   0.00000   0.00000  -0.00000   0.00000   2.10773
   A34        2.08027  -0.00000   0.00000  -0.00001  -0.00001   2.08026
   A35        2.09516   0.00000  -0.00001   0.00001   0.00001   2.09517
   A36        2.09950   0.00000   0.00000   0.00000   0.00000   2.09950
   A37        2.08793   0.00000  -0.00000   0.00000  -0.00000   2.08793
   A38        2.09575  -0.00000   0.00000  -0.00000  -0.00000   2.09575
   A39        2.09813   0.00000   0.00000  -0.00000   0.00000   2.09813
   A40        2.08828  -0.00000  -0.00000  -0.00000  -0.00000   2.08828
   A41        2.09675  -0.00000  -0.00000   0.00000   0.00000   2.09675
   A42        2.08559  -0.00000  -0.00000  -0.00000  -0.00000   2.08558
   A43        2.09808   0.00000   0.00000  -0.00000   0.00000   2.09808
   A44        2.09949   0.00000   0.00000   0.00000   0.00000   2.09950
   A45        2.09335   0.00000  -0.00001   0.00000  -0.00000   2.09335
   A46        2.09832   0.00000   0.00000   0.00000   0.00001   2.09833
   A47        2.09128  -0.00000   0.00000  -0.00001  -0.00000   2.09128
   A48        2.08215   0.00000   0.00000   0.00002   0.00002   2.08217
   A49        2.15063  -0.00001   0.00002  -0.00006  -0.00004   2.15059
   A50        2.04958   0.00001  -0.00001   0.00004   0.00002   2.04960
   A51        2.09701  -0.00000   0.00001  -0.00003  -0.00003   2.09699
   A52        2.09806   0.00000  -0.00003   0.00007   0.00004   2.09810
   A53        2.08786   0.00000   0.00002  -0.00003  -0.00001   2.08784
   A54        2.11639  -0.00000  -0.00001   0.00002   0.00001   2.11640
   A55        2.07899  -0.00000   0.00000  -0.00002  -0.00002   2.07897
   A56        2.08752   0.00000   0.00000   0.00000   0.00001   2.08753
   A57        2.05717   0.00000  -0.00000   0.00001   0.00001   2.05718
   A58        2.11735   0.00001   0.00002   0.00007   0.00008   2.11744
   A59        2.10861  -0.00001  -0.00001  -0.00007  -0.00009   2.10852
   A60        2.12002  -0.00000   0.00001  -0.00001  -0.00001   2.12002
   A61        2.07781   0.00000  -0.00000   0.00002   0.00002   2.07783
   A62        2.08535  -0.00000  -0.00000  -0.00001  -0.00001   2.08534
   A63        1.83899   0.00001   0.00002   0.00005   0.00007   1.83906
   A64        1.94163   0.00000   0.00000  -0.00001  -0.00001   1.94162
   A65        1.93371   0.00000   0.00003   0.00002   0.00004   1.93376
   A66        1.94004  -0.00001  -0.00003  -0.00000  -0.00004   1.94000
   A67        1.88053  -0.00000   0.00002   0.00002   0.00004   1.88057
   A68        1.89079  -0.00000  -0.00002  -0.00000  -0.00003   1.89076
   A69        1.87460   0.00000   0.00001  -0.00002  -0.00001   1.87459
    D1        0.01950  -0.00000  -0.00000  -0.00010  -0.00010   0.01940
    D2       -3.13339  -0.00000  -0.00001  -0.00007  -0.00008  -3.13346
    D3       -3.12571  -0.00000  -0.00001  -0.00004  -0.00005  -3.12576
    D4        0.00459  -0.00000  -0.00002  -0.00000  -0.00002   0.00456
    D5       -0.00238   0.00000  -0.00005   0.00012   0.00007  -0.00231
    D6        3.12936   0.00000   0.00002  -0.00002   0.00000   3.12936
    D7       -3.14039  -0.00000  -0.00004   0.00006   0.00002  -3.14037
    D8       -0.00865  -0.00000   0.00003  -0.00008  -0.00005  -0.00870
    D9       -0.00343   0.00000   0.00003  -0.00002   0.00002  -0.00341
   D10        3.12980   0.00000   0.00002   0.00002   0.00004   3.12985
   D11       -3.13375  -0.00000   0.00004  -0.00005  -0.00001  -3.13375
   D12       -0.00051   0.00000   0.00003  -0.00001   0.00002  -0.00049
   D13       -0.02881   0.00000  -0.00001   0.00010   0.00009  -0.02872
   D14        3.06788   0.00000  -0.00008   0.00019   0.00011   3.06799
   D15        3.12090   0.00000   0.00000   0.00007   0.00007   3.12097
   D16       -0.06560   0.00000  -0.00007   0.00016   0.00009  -0.06551
   D17        0.04680  -0.00000  -0.00004  -0.00008  -0.00012   0.04667
   D18       -3.08860  -0.00000  -0.00001  -0.00017  -0.00018  -3.08877
   D19       -3.04817  -0.00000   0.00003  -0.00017  -0.00014  -3.04831
   D20        0.09962  -0.00000   0.00007  -0.00026  -0.00019   0.09943
   D21       -2.75493   0.00000   0.00023  -0.00003   0.00020  -2.75473
   D22        0.36060  -0.00000   0.00017   0.00005   0.00022   0.36082
   D23        0.33898   0.00000   0.00015   0.00007   0.00022   0.33920
   D24       -2.82867  -0.00000   0.00010   0.00014   0.00024  -2.82844
   D25       -0.03185   0.00000   0.00008  -0.00003   0.00004  -0.03180
   D26        3.11965   0.00000   0.00000   0.00011   0.00011   3.11976
   D27        3.10380   0.00000   0.00004   0.00005   0.00009   3.10389
   D28       -0.02789   0.00000  -0.00003   0.00019   0.00016  -0.02773
   D29        2.54772  -0.00000  -0.00017   0.00003  -0.00014   2.54758
   D30       -0.58800   0.00000  -0.00014  -0.00006  -0.00019  -0.58820
   D31       -0.42743   0.00002   0.00020   0.00013   0.00034  -0.42709
   D32       -3.07972   0.00000   0.00003  -0.00009  -0.00005  -3.07977
   D33        0.07396   0.00001   0.00009  -0.00008   0.00001   0.07397
   D34        2.27244   0.00000   0.00012   0.00013   0.00025   2.27269
   D35       -0.84389   0.00000   0.00011   0.00016   0.00027  -0.84362
   D36       -0.87884   0.00000   0.00008   0.00012   0.00020  -0.87864
   D37        2.28802   0.00000   0.00006   0.00015   0.00021   2.28824
   D38       -0.90376  -0.00000  -0.00017   0.00000  -0.00017  -0.90393
   D39        2.24961  -0.00000  -0.00011   0.00001  -0.00010   2.24950
   D40       -3.09761   0.00000  -0.00002   0.00005   0.00003  -3.09758
   D41        0.03388   0.00000  -0.00002   0.00006   0.00004   0.03392
   D42        0.01915   0.00000  -0.00001   0.00003   0.00002   0.01917
   D43       -3.13255   0.00000  -0.00001   0.00004   0.00003  -3.13252
   D44        3.10261  -0.00000   0.00001  -0.00005  -0.00004   3.10257
   D45       -0.04656  -0.00000  -0.00000  -0.00002  -0.00002  -0.04658
   D46       -0.01437  -0.00000   0.00000  -0.00003  -0.00003  -0.01440
   D47        3.11965  -0.00000  -0.00002   0.00001  -0.00001   3.11964
   D48       -0.01251   0.00000   0.00001   0.00000   0.00001  -0.01250
   D49        3.12848   0.00000   0.00001  -0.00001   0.00000   3.12849
   D50        3.13920  -0.00000   0.00001  -0.00001  -0.00000   3.13919
   D51       -0.00299  -0.00000   0.00001  -0.00002  -0.00001  -0.00300
   D52        0.00292   0.00000   0.00001  -0.00000   0.00001   0.00293
   D53        3.13678   0.00000  -0.00001   0.00003   0.00002   3.13680
   D54       -3.13104   0.00000   0.00003  -0.00004  -0.00001  -3.13105
   D55        0.00283   0.00000   0.00000  -0.00000   0.00000   0.00283
   D56        0.00069  -0.00000   0.00000  -0.00003  -0.00003   0.00067
   D57       -3.13396   0.00000   0.00000  -0.00001  -0.00001  -3.13397
   D58       -3.14030  -0.00000   0.00000  -0.00002  -0.00002  -3.14032
   D59        0.00823  -0.00000   0.00000  -0.00001  -0.00001   0.00823
   D60        0.00407   0.00000  -0.00001   0.00003   0.00002   0.00409
   D61        3.13872  -0.00000  -0.00001   0.00001   0.00000   3.13872
   D62       -3.12976   0.00000   0.00001  -0.00000   0.00001  -3.12975
   D63        0.00489  -0.00000   0.00001  -0.00002  -0.00001   0.00488
   D64       -0.02012   0.00000   0.00004  -0.00004   0.00000  -0.02012
   D65       -3.11680   0.00000  -0.00000  -0.00000  -0.00001  -3.11681
   D66       -3.13875  -0.00000   0.00003  -0.00009  -0.00006  -3.13880
   D67        0.04776  -0.00000  -0.00002  -0.00005  -0.00007   0.04770
   D68        0.02110   0.00000  -0.00002   0.00002   0.00000   0.02110
   D69       -3.12009  -0.00000  -0.00002  -0.00000  -0.00002  -3.12011
   D70        3.13982   0.00000  -0.00001   0.00007   0.00006   3.13988
   D71       -0.00137   0.00000  -0.00001   0.00004   0.00004  -0.00133
   D72        0.00277  -0.00000  -0.00004   0.00003  -0.00000   0.00277
   D73        3.11995  -0.00000  -0.00002   0.00006   0.00004   3.11999
   D74        3.10203  -0.00000   0.00001  -0.00000   0.00001   3.10203
   D75       -0.06398  -0.00000   0.00002   0.00002   0.00004  -0.06393
   D76       -0.51821   0.00000   0.00021   0.00002   0.00023  -0.51798
   D77        2.66751   0.00000   0.00017   0.00005   0.00022   2.66774
   D78        0.01429   0.00000   0.00001  -0.00001  -0.00000   0.01429
   D79        3.12985   0.00000   0.00001   0.00001   0.00001   3.12986
   D80       -3.10303   0.00000  -0.00000  -0.00004  -0.00004  -3.10307
   D81        0.01252   0.00000  -0.00001  -0.00002  -0.00003   0.01250
   D82       -0.01347  -0.00000   0.00001  -0.00001   0.00000  -0.01346
   D83        3.13827  -0.00000   0.00003  -0.00012  -0.00009   3.13818
   D84       -3.12890   0.00000   0.00002  -0.00003  -0.00001  -3.12891
   D85        0.02283  -0.00000   0.00003  -0.00014  -0.00010   0.02273
   D86       -0.00425   0.00000  -0.00001   0.00000  -0.00001  -0.00425
   D87        3.13694   0.00000  -0.00001   0.00003   0.00002   3.13696
   D88        3.12726   0.00000  -0.00002   0.00011   0.00009   3.12735
   D89       -0.01474   0.00000  -0.00003   0.00014   0.00011  -0.01463
   D90       -0.32433  -0.00000   0.00133   0.00003   0.00136  -0.32296
   D91        1.76716   0.00000   0.00138   0.00006   0.00144   1.76859
   D92       -2.43305   0.00000   0.00139   0.00004   0.00142  -2.43163
   D93        2.82771  -0.00000   0.00135  -0.00009   0.00127   2.82897
   D94       -1.36400  -0.00000   0.00139  -0.00005   0.00134  -1.36266
   D95        0.71898   0.00000   0.00140  -0.00007   0.00133   0.72031
         Item               Value     Threshold  Converged?
 Maximum Force            0.000045     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.002611     0.001800     NO 
 RMS     Displacement     0.000451     0.001200     YES
 Predicted change in Energy=-1.825560D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.456533   -2.874601    2.220630
      2          6           0       -2.805612   -2.547047    2.301219
      3          6           0       -3.427376   -1.902111    1.239686
      4          6           0       -2.726635   -1.565405    0.080726
      5          6           0       -1.368170   -1.871320    0.045888
      6          6           0       -0.729265   -2.534161    1.086002
      7          1           0       -0.964557   -3.391211    3.037460
      8          1           0       -3.375601   -2.803820    3.187622
      9          1           0       -4.480892   -1.650340    1.284084
     10          1           0        0.324231   -2.776452    1.022121
     11         53           0       -0.152428   -1.319806   -1.639126
     12          6           0       -3.475861   -0.942048   -1.103000
     13          8           0       -2.906878   -1.070188   -2.215540
     14          8           0       -4.569338   -0.403806   -0.860588
     15          6           0        1.876141   -0.783640   -1.256455
     16          6           0        2.368906   -0.312464   -0.102060
     17          6           0        3.819705    0.065575   -0.123550
     18          6           0        4.252068    1.305985    0.358636
     19          6           0        4.768837   -0.810704   -0.657884
     20          6           0        5.591593    1.667249    0.286412
     21          1           0        3.531712    1.996198    0.784752
     22          6           0        6.111257   -0.451107   -0.725019
     23          1           0        4.448642   -1.783049   -1.015802
     24          6           0        6.527611    0.789844   -0.255574
     25          1           0        5.905847    2.638279    0.654401
     26          1           0        6.833239   -1.147029   -1.139143
     27          1           0        7.574236    1.070436   -0.304848
     28          6           0        0.028578    1.800354    0.146914
     29          6           0        0.147576    0.905998    1.209065
     30          6           0       -0.904825    0.777728    2.113956
     31          6           0       -2.059864    1.533293    1.952772
     32          6           0       -2.202843    2.417798    0.883940
     33          6           0       -1.139586    2.533983   -0.013921
     34          1           0        0.837151    1.910248   -0.567485
     35          1           0       -0.836153    0.071497    2.934620
     36          1           0       -2.873677    1.412002    2.661225
     37          1           0       -1.224582    3.211849   -0.858137
     38         16           0        1.617459   -0.050733    1.519019
     39          6           0       -3.454672    3.233357    0.705692
     40          1           0       -4.285572    2.813070    1.276716
     41          1           0       -3.300609    4.262209    1.048416
     42          1           0       -3.748901    3.279644   -0.346051
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390611   0.000000
     3  C    2.406701   1.389023   0.000000
     4  C    2.811822   2.429084   1.395564   0.000000
     5  C    2.396640   2.758508   2.380427   1.392920   0.000000
     6  C    1.390036   2.405855   2.775412   2.436915   1.389027
     7  H    1.084499   2.155028   3.393359   3.896250   3.379715
     8  H    2.150094   1.084679   2.147141   3.406997   3.843154
     9  H    3.394507   2.155275   1.084092   2.129015   3.357232
    10  H    2.148762   3.388899   3.858285   3.414768   2.153257
    11  I    4.360711   4.906305   4.399083   3.105600   2.149760
    12  C    4.342691   3.822821   2.532242   1.533336   2.574073
    13  O    5.003900   4.753155   3.591880   2.355964   2.850174
    14  O    5.028746   4.207283   2.821373   2.372960   3.636313
    15  C    5.250615   6.138849   5.967327   4.856414   3.661243
    16  C    5.156881   6.127377   6.158259   5.250506   4.051871
    17  C    6.479082   7.523306   7.632194   6.749547   5.540245
    18  C    7.316588   8.272263   8.369110   7.551451   6.463757
    19  C    7.162454   8.315255   8.483505   7.569493   6.267620
    20  C    8.604980   9.608995   9.746326   8.926661   7.811378
    21  H    7.118218   7.943703   7.989536   7.235162   6.285894
    22  C    8.474764   9.646846   9.846370   8.944228   7.652001
    23  H    6.821809   8.013147   8.193477   7.261842   5.913567
    24  C    9.127228  10.236263  10.420374   9.555174   8.337627
    25  H    9.330036  10.270791  10.395516   9.618722   8.580099
    26  H    9.110045  10.329744  10.559792   9.646466   8.318173
    27  H   10.173306  11.296859  11.500309  10.639749   9.420380
    28  C    5.325510   5.619035   5.181314   4.350162   3.929670
    29  C    4.229582   4.673076   4.546064   3.955006   3.371048
    30  C    3.695304   3.834343   3.782744   3.597678   3.392499
    31  C    4.457049   4.162539   3.765712   3.681178   3.963085
    32  C    5.509375   5.198240   4.504182   4.097001   4.449219
    33  C    5.860585   5.826867   5.146304   4.396892   4.411635
    34  H    5.994110   6.431693   5.998846   5.020051   4.420399
    35  H    3.094211   3.337174   3.671834   3.794480   3.521697
    36  H    4.536230   3.975966   3.648383   3.942784   4.459456
    37  H    6.824770   6.756187   5.950273   5.095074   5.164929
    38  S    4.232720   5.138772   5.381077   4.820173   3.794553
    39  C    6.602632   6.031588   5.163229   4.893745   5.553969
    40  H    6.422152   5.654267   4.792786   4.799137   5.654174
    41  H    7.463830   6.941217   6.168589   5.935230   6.508423
    42  H    7.051066   6.469015   5.428492   4.970077   5.688052
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144315   0.000000
     8  H    3.390076   2.486103   0.000000
     9  H    3.859415   4.297624   2.485083   0.000000
    10  H    1.082884   2.469918   4.287062   4.942263   0.000000
    11  I    3.038705   5.178874   5.990713   5.233547   3.071036
    12  C    3.856209   5.426643   4.678213   2.685132   4.724603
    13  O    4.217274   6.062489   5.693799   3.880911   4.881992
    14  O    4.803519   6.092111   4.855211   2.482194   5.755090
    15  C    3.916576   5.771196   7.170198   6.900535   3.401710
    16  C    3.993256   5.517903   7.073064   7.115550   3.393482
    17  C    5.377246   6.695560   8.424353   8.592189   4.648443
    18  C    6.331624   7.513517   9.114549   9.266116   5.703895
    19  C    6.020014   7.292900   9.224549   9.488610   5.142092
    20  C    7.631804   8.725789  10.431589  10.651606   6.930574
    21  H    6.226623   7.369892   8.747853   8.817505   5.755213
    22  C    7.376425   8.536252  10.528271  10.847501   6.476835
    23  H    5.638481   6.951104   8.940332   9.221913   4.706458
    24  C    8.093891   9.190096  11.083484  11.380342   7.268624
    25  H    8.424080   9.446490  11.053458  11.254915   7.785177
    26  H    8.004179   9.126117  11.210989  11.581663   7.049346
    27  H    9.158369  10.197466  12.128732  12.460074   8.313963
    28  C    4.499359   6.024443   6.483267   5.791007   4.669106
    29  C    3.552280   4.800612   5.485455   5.288025   3.691422
    30  C    3.472193   4.270419   4.481627   4.401415   3.915978
    31  C    4.366460   5.160134   4.697507   4.055125   5.012378
    32  C    5.170509   6.317879   5.826458   4.679677   5.778013
    33  C    5.202335   6.667045   6.613757   5.509783   5.605075
    34  H    4.994042   6.659373   7.353268   6.662408   4.975450
    35  H    3.196602   3.466613   3.844509   4.355813   3.621458
    36  H    4.759415   5.182388   4.278104   3.722579   5.518734
    37  H    6.086185   7.670964   7.561965   6.231657   6.464823
    38  S    3.444130   4.486788   5.940907   6.309027   3.057596
    39  C    6.390364   7.451357   6.527919   5.023760   7.106198
    40  H    6.424685   7.254134   6.002421   4.467687   7.249680
    41  H    7.266627   8.245500   7.383128   6.033808   7.917254
    42  H    6.705916   7.981292   7.045192   5.243844   7.425537
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387528   0.000000
    13  O    2.825165   1.256148   0.000000
    14  O    4.577584   1.242642   2.245826   0.000000
    15  C    2.132839   5.356545   4.886637   6.468786   0.000000
    16  C    3.120006   5.963184   5.733658   6.980182   1.340691
    17  C    4.471476   7.429664   7.135355   8.434429   2.404596
    18  C    5.503219   8.179910   7.970137   9.067916   3.552476
    19  C    5.043895   8.257750   7.836468   9.349234   2.954101
    20  C    6.754552   9.537171   9.272396  10.433091   4.710826
    21  H    5.517604   7.829622   7.736919   8.607797   3.825564
    22  C    6.389364   9.607118   9.161422  10.681560   4.281262
    23  H    4.666152   7.969482   7.486736   9.124164   2.770288
    24  C    7.140571  10.187592   9.813804  11.177348   5.011366
    25  H    7.591403  10.194295   9.982655  11.012673   5.621337
    26  H    7.005668  10.311202   9.799715  11.430168   4.971784
    27  H    8.197249  11.260186  10.866773  12.245351   6.067243
    28  C    3.599737   4.622137   4.736887   5.197520   3.472745
    29  C    3.627176   4.678698   4.996290   5.314916   3.452768
    30  C    4.364788   4.462808   5.115422   4.865448   4.640185
    31  C    4.967920   4.179725   4.987020   4.238491   5.582065
    32  C    4.953762   4.105737   4.718950   4.074939   5.609689
    33  C    4.297379   4.327478   4.578263   4.594632   4.652432
    34  H    3.544141   5.198505   5.061308   5.888199   2.968369
    35  H    4.829323   4.929270   5.667053   5.344734   5.064870
    36  H    5.775898   4.480353   5.472221   4.309941   6.536806
    37  H    4.721796   4.731076   4.796717   4.925481   5.073172
    38  S    3.836265   5.797529   5.954481   6.638046   2.882243
    39  C    6.093791   4.550365   5.230122   4.113960   6.957289
    40  H    6.531897   4.518803   5.401512   3.872580   7.570996
    41  H    6.949304   5.634145   6.264414   5.198621   7.587606
    42  H    5.980101   4.297698   4.808849   3.808631   6.998586
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499397   0.000000
    18  C    2.525454   1.399307   0.000000
    19  C    2.513335   1.397938   2.404316   0.000000
    20  C    3.802089   2.423431   1.389264   2.776486   0.000000
    21  H    2.732851   2.152966   1.084842   3.389746   2.144682
    22  C    3.796378   2.424858   2.778176   1.391369   2.404263
    23  H    2.706076   2.146878   3.386717   1.084474   3.860914
    24  C    4.305052   2.806198   2.412830   2.411823   1.392737
    25  H    4.667876   3.402353   2.144171   3.861395   1.084929
    26  H    4.658574   3.403414   3.863038   2.146271   3.390289
    27  H    5.389712   3.890902   3.395952   3.396113   2.153288
    28  C    3.162771   4.177949   4.257593   5.471324   5.566355
    29  C    2.852719   3.995836   4.210710   5.271492   5.573878
    30  C    4.100800   5.275868   5.473003   6.511272   6.806953
    31  C    5.219498   6.405829   6.514095   7.677305   7.831953
    32  C    5.415479   6.543629   6.570993   7.836120   7.853253
    33  C    4.518799   5.540725   5.542266   6.819904   6.793394
    34  H    2.739223   3.534901   3.589497   4.782249   4.836621
    35  H    4.431846   5.570409   5.835208   6.715674   7.132696
    36  H    6.172050   7.373547   7.489286   8.623510   8.795776
    37  H    5.089753   5.990283   5.925078   7.220949   7.082091
    38  S    1.805844   2.749809   3.182505   3.904824   4.501613
    39  C    6.865812   7.977409   7.951671   9.264982   9.190397
    40  H    7.480111   8.672081   8.718112   9.942673   9.992597
    41  H    7.375271   8.347701   8.139901   9.683071   9.294392
    42  H    7.098615   8.225785   8.270878   9.454102   9.499718
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863000   0.000000
    23  H    4.285495   2.150095   0.000000
    24  C    3.393078   1.390572   3.394088   0.000000
    25  H    2.462880   3.389587   4.945823   2.152058   0.000000
    26  H    4.947862   1.084926   2.471040   2.150717   4.290153
    27  H    4.287921   2.152196   4.291523   1.084705   2.482300
    28  C    3.566109   6.544335   5.807724   6.589427   5.958351
    29  C    3.580636   6.414663   5.538969   6.547022   6.038720
    30  C    4.788978   7.667804   6.709141   7.801020   7.209522
    31  C    5.730992   8.824717   7.884872   8.897990   8.146123
    32  C    5.750887   8.941119   8.093108   8.953744   8.114934
    33  C    4.769498   7.873446   7.132239   7.866786   7.077829
    34  H    3.016055   5.780744   5.185007   5.808091   5.264476
    35  H    5.234945   7.869725   6.853775   8.057194   7.565867
    36  H    6.700107   9.780943   8.794614   9.863011   9.089067
    37  H    5.176796   8.200579   7.560379   8.144057   7.311618
    38  S    2.897143   5.038871   4.176342   5.288226   5.135039
    39  C    7.095518  10.350324   9.517891  10.321858   9.379556
    40  H    7.875229  11.079524  10.132445  11.107037  10.211898
    41  H    7.203119  10.674438  10.042760  10.504837   9.356881
    42  H    7.478855  10.549162   9.658113  10.574213   9.727611
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482393   0.000000
    28  C    7.526249   7.594328   0.000000
    29  C    7.377472   7.581178   1.393627   0.000000
    30  C    8.611910   8.822175   2.405464   1.393854   0.000000
    31  C    9.789349   9.905906   2.773812   2.412341   1.389595
    32  C    9.922280   9.940818   2.429750   2.813488   2.426441
    33  C    8.853356   8.840662   1.388772   2.408903   2.769008
    34  H    6.754762   6.794304   1.084543   2.154104   3.392228
    35  H    8.769261   9.067893   3.392346   2.154450   1.084882
    36  H   10.733856  10.866147   3.859489   3.390100   2.139669
    37  H    9.165547   9.072539   2.138424   3.387195   3.854935
    38  S    5.955842   6.329827   2.798882   1.781001   2.720702
    39  C   11.332799  11.284336   3.807724   4.318122   3.809861
    40  H   12.047686  12.091037   4.573176   4.826417   4.033985
    41  H   11.693594  11.414070   4.237561   4.814554   4.360821
    42  H   11.498092  11.536712   4.086644   4.820281   4.516634
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394702   0.000000
    33  C    2.390852   1.396484   0.000000
    34  H    3.858301   3.406729   2.145453   0.000000
    35  H    2.144375   3.402684   3.853544   4.294845   0.000000
    36  H    1.085775   2.149508   3.379692   4.943992   2.454221
    37  H    3.378825   2.149964   1.086014   2.455481   4.939402
    38  S    4.027405   4.592568   4.078231   2.967799   2.835327
    39  C    2.528026   1.504655   2.523211   4.668120   4.671415
    40  H    2.654931   2.155986   3.411871   5.518918   4.707798
    41  H    3.131180   2.152671   2.964008   5.026322   5.214727
    42  H    3.344723   2.155447   2.734016   4.791258   5.434989
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283092   0.000000
    38  S    4.859478   4.936852   0.000000
    39  C    2.734776   2.723845   6.096989   0.000000
    40  H    2.423490   3.753170   6.565505   1.092293   0.000000
    41  H    3.302590   3.008004   6.558226   1.095322   1.766997
    42  H    3.646617   2.576629   6.585417   1.093105   1.771745
                   41         42
    41  H    0.000000
    42  H    1.763785   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.917488   -1.057009    3.057751
      2          6           0       -3.227564   -0.641310    2.846338
      3          6           0       -3.724371   -0.544633    1.552807
      4          6           0       -2.934635   -0.853043    0.444295
      5          6           0       -1.615304   -1.228493    0.686430
      6          6           0       -1.102248   -1.352260    1.971285
      7          1           0       -1.523869   -1.150106    4.063999
      8          1           0       -3.865312   -0.402492    3.690597
      9          1           0       -4.746908   -0.232417    1.373378
     10          1           0       -0.077759   -1.665527    2.129160
     11         53           0       -0.265054   -1.635879   -0.936015
     12          6           0       -3.554103   -0.825315   -0.958064
     13          8           0       -2.945900   -1.509291   -1.818397
     14          8           0       -4.596592   -0.164807   -1.103338
     15          6           0        1.786249   -1.119283   -0.663459
     16          6           0        2.266204   -0.186327    0.171221
     17          6           0        3.747650    0.036792    0.110156
     18          6           0        4.281594    1.324288   -0.013610
     19          6           0        4.626420   -1.049810    0.146057
     20          6           0        5.653338    1.515857   -0.121658
     21          1           0        3.616211    2.180852   -0.034732
     22          6           0        6.000608   -0.857452    0.043528
     23          1           0        4.225455   -2.050695    0.262413
     24          6           0        6.519352    0.425479   -0.093162
     25          1           0        6.047755    2.520822   -0.229131
     26          1           0        6.666406   -1.713366    0.078008
     27          1           0        7.590615    0.577124   -0.170521
     28          6           0        0.148520    1.938469   -0.830664
     29          6           0        0.119980    1.657601    0.534068
     30          6           0       -0.984528    2.050062    1.288299
     31          6           0       -2.045140    2.711209    0.680879
     32          6           0       -2.041106    2.981863   -0.687304
     33          6           0       -0.927427    2.581473   -1.428638
     34          1           0        0.999277    1.637668   -1.432300
     35          1           0       -1.031275    1.821303    2.347758
     36          1           0       -2.901984    2.999539    1.282204
     37          1           0       -0.898649    2.775213   -2.496844
     38         16           0        1.464886    0.870717    1.396627
     39          6           0       -3.190761    3.693801   -1.347170
     40          1           0       -4.088689    3.655770   -0.726377
     41          1           0       -2.948172    4.747974   -1.519214
     42          1           0       -3.424935    3.249479   -2.318056
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2624608           0.1131831           0.1011876
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.8070381148 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.7700479844 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.7646339967 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.19D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.98D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000162    0.000004   -0.000002 Ang=   0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37935408.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.67D-14 for   2522.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.14D-14 for   2522   1205.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.67D-14 for   2522.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.52D-14 for   2969   2543.
 Error on total polarization charges =  0.06431
 SCF Done:  E(RwB97XD) =  -8316.25187873     A.U. after   11 cycles
            NFock= 11  Conv=0.29D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000126    0.000001957    0.000006469
      2        6           0.000000589    0.000003435    0.000005591
      3        6          -0.000001351   -0.000001086    0.000005826
      4        6           0.000003146   -0.000001901    0.000007075
      5        6           0.000001585    0.000000656    0.000001214
      6        6           0.000005285    0.000002807    0.000012030
      7        1           0.000001268    0.000005563    0.000007833
      8        1           0.000001073    0.000003885    0.000006269
      9        1           0.000001208    0.000000807    0.000004895
     10        1           0.000002016    0.000000763    0.000002930
     11       53           0.000002658   -0.000007922    0.000003173
     12        6           0.000001815    0.000001972    0.000005572
     13        8           0.000003920   -0.000010115   -0.000001030
     14        8          -0.000008230   -0.000003936    0.000000778
     15        6          -0.000005677   -0.000002132   -0.000003989
     16        6          -0.000003079   -0.000004261    0.000001662
     17        6          -0.000003957    0.000002797    0.000003080
     18        6           0.000001454    0.000001209   -0.000002786
     19        6           0.000001230    0.000000174    0.000000862
     20        6          -0.000000540    0.000001510   -0.000003658
     21        1          -0.000000430    0.000001075   -0.000004266
     22        6           0.000000159   -0.000000664    0.000000628
     23        1           0.000001100   -0.000002016    0.000004570
     24        6           0.000000422    0.000000018   -0.000002154
     25        1          -0.000000629    0.000002196   -0.000005535
     26        1           0.000000606   -0.000001569    0.000002467
     27        1          -0.000000242    0.000000479   -0.000002246
     28        6           0.000001636   -0.000011504   -0.000005893
     29        6           0.000003222    0.000001678   -0.000003278
     30        6          -0.000005407    0.000007496   -0.000002950
     31        6           0.000003986    0.000000314   -0.000000299
     32        6           0.000004398    0.000006805   -0.000013378
     33        6          -0.000004048   -0.000002796   -0.000002760
     34        1          -0.000002109    0.000000844   -0.000001213
     35        1           0.000000183    0.000002085   -0.000003949
     36        1          -0.000001239    0.000004861   -0.000000356
     37        1          -0.000000482   -0.000001854   -0.000005344
     38       16           0.000000730    0.000003049    0.000005396
     39        6           0.000000481    0.000004402   -0.000002661
     40        1          -0.000005187   -0.000000298   -0.000005915
     41        1          -0.000001482   -0.000002910   -0.000007925
     42        1          -0.000000206   -0.000007875   -0.000006736
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000013378 RMS     0.000004086

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000029177 RMS     0.000003878
 Search for a local minimum.
 Step number  93 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70   71
                                                     72   73   74   75   76
                                                     77   78   79   80   81
                                                     82   83   84   85   86
                                                     87   88   89   90   91
                                                     92   93
 DE= -3.01D-07 DEPred=-1.83D-08 R= 1.65D+01
 Trust test= 1.65D+01 RLast= 3.49D-03 DXMaxT set to 5.00D-02
 ITU=  0  1 -1  1 -1 -1  0  1  0 -1  1  1  1 -1  1 -1  1 -1 -1  1
 ITU=  1 -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1  1  1
 ITU= -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1  1
 ITU=  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0  0
 ITU=  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00012   0.00415   0.00490   0.00717   0.01236
     Eigenvalues ---    0.01513   0.01619   0.01667   0.01705   0.01735
     Eigenvalues ---    0.01765   0.01816   0.01869   0.01992   0.02128
     Eigenvalues ---    0.02199   0.02274   0.02322   0.02398   0.02435
     Eigenvalues ---    0.02452   0.02548   0.02571   0.02684   0.02706
     Eigenvalues ---    0.02748   0.02755   0.02826   0.02907   0.02947
     Eigenvalues ---    0.02967   0.03076   0.03207   0.05061   0.05717
     Eigenvalues ---    0.05857   0.06897   0.10548   0.10687   0.10819
     Eigenvalues ---    0.11074   0.11154   0.11291   0.11470   0.11630
     Eigenvalues ---    0.11722   0.12045   0.12154   0.12213   0.12231
     Eigenvalues ---    0.12453   0.12475   0.12522   0.13007   0.14070
     Eigenvalues ---    0.14311   0.15506   0.16422   0.17004   0.18168
     Eigenvalues ---    0.18714   0.18798   0.19079   0.19182   0.19308
     Eigenvalues ---    0.19376   0.19485   0.19511   0.20007   0.20867
     Eigenvalues ---    0.21276   0.21625   0.22433   0.24367   0.25924
     Eigenvalues ---    0.27153   0.28356   0.29232   0.31355   0.31974
     Eigenvalues ---    0.33008   0.33465   0.34158   0.34351   0.34842
     Eigenvalues ---    0.35731   0.36019   0.36063   0.36098   0.36114
     Eigenvalues ---    0.36131   0.36256   0.36281   0.36317   0.36450
     Eigenvalues ---    0.36550   0.36618   0.37264   0.38194   0.40257
     Eigenvalues ---    0.41908   0.42261   0.42451   0.42591   0.43112
     Eigenvalues ---    0.46019   0.47391   0.47776   0.47838   0.47909
     Eigenvalues ---    0.48052   0.50053   0.51674   0.51727   0.52310
     Eigenvalues ---    0.55315   0.57339   0.71835   0.83118   2.55553
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    93   92   91   90   89   88   87   86   85   84
 RFO step:  Lambda=-6.27641727D-09.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 RFO-DIIS uses    4 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=F Rises=T RFO-DIIS coefs:    1.35734   -0.34024    0.00145   -0.01856    0.00000
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00070116 RMS(Int)=  0.00000030
 Iteration  2 RMS(Cart)=  0.00000032 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62787   0.00000  -0.00000   0.00000  -0.00000   2.62787
    R2        2.62679   0.00000  -0.00000  -0.00000  -0.00000   2.62679
    R3        2.04941  -0.00000   0.00000  -0.00000  -0.00000   2.04941
    R4        2.62487   0.00000   0.00000  -0.00000  -0.00000   2.62487
    R5        2.04975  -0.00000  -0.00000   0.00000   0.00000   2.04975
    R6        2.63723   0.00000  -0.00000   0.00000   0.00000   2.63723
    R7        2.04864  -0.00000   0.00000  -0.00000  -0.00000   2.04864
    R8        2.63224   0.00000   0.00000   0.00000   0.00000   2.63224
    R9        2.89759   0.00000  -0.00001   0.00002   0.00002   2.89760
   R10        2.62488   0.00000  -0.00001   0.00002   0.00001   2.62489
   R11        4.06246  -0.00000  -0.00002   0.00001  -0.00000   4.06246
   R12        2.04635   0.00000   0.00000  -0.00000  -0.00000   2.04635
   R13        4.03048  -0.00001   0.00003  -0.00002   0.00002   4.03050
   R14        2.37378   0.00001  -0.00000   0.00001   0.00000   2.37378
   R15        2.34825   0.00001   0.00001  -0.00000   0.00001   2.34826
   R16        2.53354   0.00000   0.00001   0.00000   0.00001   2.53355
   R17        2.83345   0.00000  -0.00000   0.00000   0.00000   2.83345
   R18        3.41255  -0.00000   0.00000   0.00001   0.00001   3.41257
   R19        2.64431   0.00000   0.00000   0.00000   0.00000   2.64431
   R20        2.64172   0.00000   0.00000   0.00000   0.00001   2.64173
   R21        2.62533   0.00000   0.00000   0.00000   0.00000   2.62533
   R22        2.05006  -0.00000  -0.00000  -0.00000  -0.00000   2.05005
   R23        2.62931   0.00000  -0.00000   0.00000  -0.00000   2.62930
   R24        2.04936  -0.00000   0.00000   0.00000   0.00000   2.04936
   R25        2.63189   0.00000  -0.00000  -0.00000  -0.00000   2.63189
   R26        2.05022   0.00000   0.00000   0.00000   0.00000   2.05022
   R27        2.62780  -0.00000   0.00000  -0.00000   0.00000   2.62780
   R28        2.05021   0.00000  -0.00000   0.00000   0.00000   2.05021
   R29        2.04980   0.00000   0.00000   0.00000   0.00000   2.04980
   R30        2.63357  -0.00000   0.00003  -0.00002   0.00000   2.63358
   R31        2.62440   0.00000  -0.00003   0.00003  -0.00000   2.62440
   R32        2.04949  -0.00000  -0.00000  -0.00001  -0.00001   2.04948
   R33        2.63400  -0.00000  -0.00002   0.00001  -0.00001   2.63399
   R34        3.36560  -0.00000  -0.00001   0.00001   0.00000   3.36561
   R35        2.62595  -0.00000   0.00003  -0.00003   0.00000   2.62595
   R36        2.05013  -0.00000   0.00000  -0.00000   0.00000   2.05013
   R37        2.63560   0.00000  -0.00003   0.00002  -0.00001   2.63560
   R38        2.05182   0.00000  -0.00000   0.00001   0.00001   2.05182
   R39        2.63897  -0.00000   0.00002  -0.00002  -0.00000   2.63897
   R40        2.84339  -0.00000   0.00000   0.00000   0.00000   2.84339
   R41        2.05227   0.00000   0.00000  -0.00000   0.00000   2.05227
   R42        2.06414   0.00000  -0.00001   0.00002   0.00001   2.06415
   R43        2.06986  -0.00000  -0.00001  -0.00001  -0.00002   2.06984
   R44        2.06567  -0.00000   0.00001  -0.00000   0.00001   2.06568
    A1        2.09115   0.00000  -0.00000   0.00000  -0.00000   2.09115
    A2        2.10441  -0.00000  -0.00000  -0.00000  -0.00000   2.10441
    A3        2.08761   0.00000   0.00000  -0.00000   0.00000   2.08762
    A4        2.09363   0.00000  -0.00000   0.00001   0.00001   2.09363
    A5        2.09601  -0.00000   0.00000  -0.00000  -0.00000   2.09600
    A6        2.09350  -0.00000   0.00000  -0.00000  -0.00000   2.09349
    A7        2.11990  -0.00000   0.00000  -0.00000  -0.00000   2.11990
    A8        2.10777  -0.00000  -0.00000  -0.00000  -0.00000   2.10776
    A9        2.05549   0.00000  -0.00000   0.00001   0.00000   2.05549
   A10        2.04596  -0.00000  -0.00000   0.00000  -0.00000   2.04596
   A11        2.08730   0.00000  -0.00001   0.00001  -0.00000   2.08730
   A12        2.14899  -0.00000   0.00002  -0.00001   0.00000   2.14900
   A13        2.13491   0.00000   0.00000   0.00000   0.00000   2.13491
   A14        2.11157   0.00000   0.00002  -0.00001   0.00001   2.11158
   A15        2.03670  -0.00001  -0.00002   0.00001  -0.00001   2.03669
   A16        2.07995  -0.00000   0.00001  -0.00001  -0.00000   2.07995
   A17        2.09712   0.00000   0.00001   0.00000   0.00001   2.09713
   A18        2.10607  -0.00000  -0.00001   0.00000  -0.00001   2.10607
   A19        2.05075  -0.00003  -0.00003   0.00001  -0.00002   2.05073
   A20        2.00528  -0.00001   0.00001  -0.00002  -0.00001   2.00526
   A21        2.04369   0.00000  -0.00002   0.00004   0.00001   2.04370
   A22        2.23388   0.00000   0.00002  -0.00002  -0.00000   2.23388
   A23        2.20485  -0.00003  -0.00002  -0.00007  -0.00009   2.20476
   A24        2.01739   0.00001  -0.00000   0.00004   0.00004   2.01743
   A25        2.30627  -0.00001  -0.00003  -0.00003  -0.00006   2.30621
   A26        1.95946   0.00000   0.00003  -0.00000   0.00002   1.95949
   A27        2.11475   0.00000   0.00001   0.00002   0.00002   2.11478
   A28        2.09946   0.00000  -0.00000  -0.00000  -0.00001   2.09946
   A29        2.06870  -0.00000  -0.00000  -0.00002  -0.00002   2.06868
   A30        2.10658   0.00000   0.00000   0.00001   0.00001   2.10659
   A31        2.08767  -0.00000   0.00000   0.00000   0.00001   2.08768
   A32        2.08888  -0.00000  -0.00001  -0.00001  -0.00001   2.08887
   A33        2.10773   0.00000   0.00000   0.00001   0.00001   2.10774
   A34        2.08026  -0.00000  -0.00000   0.00000  -0.00000   2.08026
   A35        2.09517  -0.00000   0.00000  -0.00001  -0.00001   2.09516
   A36        2.09950   0.00000   0.00000   0.00000   0.00000   2.09951
   A37        2.08793  -0.00000  -0.00000  -0.00000  -0.00000   2.08793
   A38        2.09575  -0.00000  -0.00000   0.00000  -0.00000   2.09575
   A39        2.09813   0.00000   0.00000  -0.00000   0.00000   2.09813
   A40        2.08828   0.00000  -0.00000  -0.00000  -0.00000   2.08828
   A41        2.09675  -0.00000   0.00000   0.00000   0.00000   2.09676
   A42        2.08558  -0.00000  -0.00000  -0.00000  -0.00001   2.08558
   A43        2.09808   0.00000   0.00000   0.00000   0.00000   2.09809
   A44        2.09950   0.00000   0.00000   0.00000   0.00000   2.09950
   A45        2.09335   0.00000  -0.00000   0.00001   0.00001   2.09336
   A46        2.09833   0.00000   0.00000   0.00003   0.00003   2.09836
   A47        2.09128  -0.00000  -0.00000  -0.00003  -0.00003   2.09125
   A48        2.08217  -0.00000   0.00001  -0.00002  -0.00001   2.08216
   A49        2.15059  -0.00000  -0.00004   0.00002  -0.00002   2.15057
   A50        2.04960   0.00000   0.00003   0.00000   0.00003   2.04963
   A51        2.09699   0.00000  -0.00001   0.00002   0.00001   2.09700
   A52        2.09810  -0.00000   0.00002  -0.00002  -0.00000   2.09809
   A53        2.08784   0.00000  -0.00001   0.00000  -0.00000   2.08784
   A54        2.11640  -0.00000   0.00000  -0.00000   0.00000   2.11640
   A55        2.07897   0.00000  -0.00001   0.00001   0.00000   2.07897
   A56        2.08753  -0.00000   0.00000  -0.00001  -0.00001   2.08752
   A57        2.05718  -0.00000   0.00000  -0.00001  -0.00001   2.05717
   A58        2.11744  -0.00000   0.00005  -0.00006  -0.00001   2.11743
   A59        2.10852   0.00000  -0.00006   0.00007   0.00001   2.10854
   A60        2.12002   0.00000  -0.00000   0.00000   0.00000   2.12002
   A61        2.07783   0.00000   0.00001  -0.00001  -0.00000   2.07782
   A62        2.08534  -0.00000  -0.00001   0.00001   0.00000   2.08534
   A63        1.83906  -0.00002  -0.00000  -0.00007  -0.00008   1.83898
   A64        1.94162   0.00000  -0.00000   0.00002   0.00002   1.94164
   A65        1.93376   0.00000   0.00003  -0.00001   0.00002   1.93377
   A66        1.94000  -0.00001  -0.00003  -0.00002  -0.00005   1.93995
   A67        1.88057  -0.00000   0.00005  -0.00001   0.00004   1.88061
   A68        1.89076  -0.00000  -0.00003  -0.00001  -0.00004   1.89072
   A69        1.87459   0.00000  -0.00002   0.00003   0.00001   1.87461
    D1        0.01940  -0.00000  -0.00004   0.00000  -0.00004   0.01936
    D2       -3.13346  -0.00000  -0.00003  -0.00000  -0.00003  -3.13349
    D3       -3.12576  -0.00000  -0.00002  -0.00000  -0.00003  -3.12578
    D4        0.00456  -0.00000  -0.00000  -0.00001  -0.00002   0.00455
    D5       -0.00231  -0.00000   0.00003  -0.00002   0.00001  -0.00230
    D6        3.12936   0.00000  -0.00000   0.00007   0.00007   3.12944
    D7       -3.14037  -0.00000   0.00001  -0.00001  -0.00000  -3.14037
    D8       -0.00870   0.00000  -0.00002   0.00008   0.00006  -0.00864
    D9       -0.00341   0.00000   0.00001   0.00000   0.00002  -0.00340
   D10        3.12985   0.00000   0.00002   0.00001   0.00004   3.12988
   D11       -3.13375   0.00000  -0.00001   0.00001   0.00001  -3.13374
   D12       -0.00049   0.00000   0.00001   0.00002   0.00003  -0.00047
   D13       -0.02872   0.00000   0.00003   0.00000   0.00003  -0.02868
   D14        3.06799  -0.00000   0.00009  -0.00006   0.00003   3.06802
   D15        3.12097   0.00000   0.00002  -0.00000   0.00002   3.12099
   D16       -0.06551  -0.00000   0.00008  -0.00006   0.00001  -0.06550
   D17        0.04667  -0.00000  -0.00004  -0.00002  -0.00007   0.04661
   D18       -3.08877  -0.00000  -0.00007  -0.00005  -0.00012  -3.08890
   D19       -3.04831  -0.00000  -0.00010   0.00004  -0.00006  -3.04837
   D20        0.09943   0.00000  -0.00013   0.00001  -0.00012   0.09931
   D21       -2.75473   0.00000   0.00002   0.00004   0.00006  -2.75467
   D22        0.36082  -0.00000   0.00005  -0.00002   0.00003   0.36085
   D23        0.33920   0.00000   0.00008  -0.00003   0.00006   0.33925
   D24       -2.82844  -0.00000   0.00011  -0.00008   0.00003  -2.82841
   D25       -0.03180   0.00000   0.00001   0.00003   0.00004  -0.03176
   D26        3.11976  -0.00000   0.00005  -0.00007  -0.00002   3.11974
   D27        3.10389   0.00000   0.00004   0.00006   0.00010   3.10399
   D28       -0.02773  -0.00000   0.00008  -0.00004   0.00004  -0.02769
   D29        2.54758  -0.00000   0.00003  -0.00010  -0.00007   2.54751
   D30       -0.58820  -0.00000  -0.00000  -0.00012  -0.00012  -0.58832
   D31       -0.42709   0.00001  -0.00004   0.00004  -0.00000  -0.42709
   D32       -3.07977   0.00000  -0.00002   0.00003   0.00002  -3.07975
   D33        0.07397   0.00000  -0.00000  -0.00011  -0.00011   0.07386
   D34        2.27269  -0.00000   0.00019  -0.00001   0.00018   2.27287
   D35       -0.84362  -0.00000   0.00020  -0.00003   0.00017  -0.84345
   D36       -0.87864   0.00000   0.00018   0.00011   0.00029  -0.87835
   D37        2.28824   0.00000   0.00018   0.00009   0.00028   2.28851
   D38       -0.90393   0.00000  -0.00010  -0.00004  -0.00013  -0.90406
   D39        2.24950  -0.00000  -0.00008  -0.00018  -0.00026   2.24924
   D40       -3.09758  -0.00000   0.00001  -0.00003  -0.00002  -3.09759
   D41        0.03392  -0.00000   0.00002  -0.00002  -0.00000   0.03391
   D42        0.01917  -0.00000   0.00001  -0.00001  -0.00000   0.01916
   D43       -3.13252   0.00000   0.00001  -0.00000   0.00001  -3.13251
   D44        3.10257   0.00000  -0.00002   0.00003   0.00001   3.10258
   D45       -0.04658  -0.00000  -0.00001  -0.00000  -0.00001  -0.04659
   D46       -0.01440   0.00000  -0.00001   0.00001   0.00000  -0.01440
   D47        3.11964  -0.00000  -0.00001  -0.00002  -0.00003   3.11961
   D48       -0.01250  -0.00000   0.00000   0.00000   0.00001  -0.01250
   D49        3.12849   0.00000   0.00000   0.00001   0.00001   3.12850
   D50        3.13919  -0.00000  -0.00000  -0.00001  -0.00001   3.13919
   D51       -0.00300  -0.00000  -0.00000  -0.00000  -0.00000  -0.00300
   D52        0.00293  -0.00000   0.00000  -0.00000   0.00000   0.00293
   D53        3.13680  -0.00000   0.00001  -0.00002  -0.00001   3.13679
   D54       -3.13105   0.00000   0.00000   0.00003   0.00003  -3.13102
   D55        0.00283   0.00000   0.00000   0.00002   0.00002   0.00285
   D56        0.00067   0.00000  -0.00001   0.00001  -0.00001   0.00066
   D57       -3.13397   0.00000  -0.00000   0.00001   0.00001  -3.13396
   D58       -3.14032  -0.00000  -0.00001   0.00000  -0.00001  -3.14033
   D59        0.00823   0.00000  -0.00000   0.00001   0.00001   0.00823
   D60        0.00409  -0.00000   0.00001  -0.00001   0.00000   0.00409
   D61        3.13872  -0.00000  -0.00000  -0.00001  -0.00001   3.13871
   D62       -3.12975   0.00000   0.00000   0.00001   0.00001  -3.12974
   D63        0.00488   0.00000  -0.00000   0.00000  -0.00000   0.00488
   D64       -0.02012   0.00000  -0.00000   0.00006   0.00006  -0.02006
   D65       -3.11681   0.00000   0.00001   0.00007   0.00008  -3.11673
   D66       -3.13880  -0.00000  -0.00003  -0.00007  -0.00009  -3.13890
   D67        0.04770  -0.00000  -0.00002  -0.00006  -0.00007   0.04762
   D68        0.02110  -0.00000  -0.00000  -0.00003  -0.00003   0.02107
   D69       -3.12011  -0.00000  -0.00002  -0.00007  -0.00009  -3.12020
   D70        3.13988   0.00000   0.00002   0.00010   0.00012   3.14000
   D71       -0.00133   0.00000   0.00001   0.00005   0.00006  -0.00127
   D72        0.00277  -0.00000   0.00000  -0.00006  -0.00006   0.00271
   D73        3.11999  -0.00000   0.00001  -0.00014  -0.00013   3.11986
   D74        3.10203  -0.00000  -0.00001  -0.00007  -0.00008   3.10195
   D75       -0.06393  -0.00000  -0.00000  -0.00014  -0.00015  -0.06408
   D76       -0.51798  -0.00000  -0.00012  -0.00005  -0.00017  -0.51815
   D77        2.66774  -0.00000  -0.00011  -0.00004  -0.00015   2.66759
   D78        0.01429   0.00000   0.00001   0.00003   0.00004   0.01433
   D79        3.12986   0.00000   0.00001   0.00005   0.00005   3.12992
   D80       -3.10307   0.00000  -0.00000   0.00010   0.00010  -3.10297
   D81        0.01250   0.00000  -0.00000   0.00012   0.00012   0.01261
   D82       -0.01346  -0.00000  -0.00002   0.00001  -0.00001  -0.01347
   D83        3.13818  -0.00000  -0.00012  -0.00004  -0.00015   3.13802
   D84       -3.12891   0.00000  -0.00002  -0.00001  -0.00003  -3.12894
   D85        0.02273  -0.00000  -0.00012  -0.00005  -0.00017   0.02256
   D86       -0.00425   0.00000   0.00001  -0.00001   0.00000  -0.00425
   D87        3.13696   0.00000   0.00003   0.00004   0.00007   3.13703
   D88        3.12735   0.00000   0.00011   0.00003   0.00015   3.12750
   D89       -0.01463   0.00000   0.00013   0.00008   0.00021  -0.01442
   D90       -0.32296  -0.00000   0.00193   0.00002   0.00195  -0.32101
   D91        1.76859   0.00000   0.00201   0.00001   0.00202   1.77061
   D92       -2.43163   0.00000   0.00199   0.00003   0.00202  -2.42961
   D93        2.82897  -0.00000   0.00183  -0.00003   0.00180   2.83077
   D94       -1.36266  -0.00000   0.00191  -0.00003   0.00187  -1.36079
   D95        0.72031   0.00000   0.00188  -0.00001   0.00187   0.72218
         Item               Value     Threshold  Converged?
 Maximum Force            0.000029     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.004004     0.001800     NO 
 RMS     Displacement     0.000701     0.001200     YES
 Predicted change in Energy=-6.605638D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.456254   -2.875329    2.220623
      2          6           0       -2.805330   -2.547816    2.301439
      3          6           0       -3.427225   -1.902630    1.240136
      4          6           0       -2.726624   -1.565642    0.081172
      5          6           0       -1.368168   -1.871582    0.046082
      6          6           0       -0.729127   -2.534640    1.085981
      7          1           0       -0.964179   -3.392110    3.037285
      8          1           0       -3.375215   -2.804811    3.187844
      9          1           0       -4.480733   -1.650861    1.284731
     10          1           0        0.324351   -2.776953    1.021886
     11         53           0       -0.152658   -1.319871   -1.639033
     12          6           0       -3.475996   -0.941963   -1.102302
     13          8           0       -2.907178   -1.069895   -2.214955
     14          8           0       -4.569420   -0.403728   -0.859619
     15          6           0        1.875947   -0.783687   -1.256526
     16          6           0        2.368715   -0.312616   -0.102083
     17          6           0        3.819484    0.065542   -0.123515
     18          6           0        4.251804    1.305832    0.359027
     19          6           0        4.768661   -0.810513   -0.658147
     20          6           0        5.591308    1.667194    0.286868
     21          1           0        3.531436    1.995880    0.785387
     22          6           0        6.111057   -0.450820   -0.725225
     23          1           0        4.448521   -1.782780   -1.016326
     24          6           0        6.527360    0.790013   -0.255419
     25          1           0        5.905516    2.638129    0.655146
     26          1           0        6.833063   -1.146581   -1.139580
     27          1           0        7.573969    1.070677   -0.304636
     28          6           0        0.028867    1.800609    0.146918
     29          6           0        0.147466    0.905984    1.208888
     30          6           0       -0.905185    0.777669    2.113475
     31          6           0       -2.060038    1.533503    1.952219
     32          6           0       -2.202605    2.418302    0.883580
     33          6           0       -1.139116    2.534506   -0.014004
     34          1           0        0.837649    1.910636   -0.567217
     35          1           0       -0.836878    0.071152    2.933924
     36          1           0       -2.874032    1.412208    2.660467
     37          1           0       -1.223758    3.212644   -0.858037
     38         16           0        1.617155   -0.051008    1.518972
     39          6           0       -3.454317    3.234003    0.705155
     40          1           0       -4.284940    2.814756    1.277356
     41          1           0       -3.299683    4.263283    1.046297
     42          1           0       -3.749311    3.278870   -0.346442
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390611   0.000000
     3  C    2.406704   1.389023   0.000000
     4  C    2.811827   2.429084   1.395565   0.000000
     5  C    2.396643   2.758507   2.380429   1.392922   0.000000
     6  C    1.390035   2.405853   2.775416   2.436923   1.389032
     7  H    1.084499   2.155026   3.393360   3.896255   3.379720
     8  H    2.150092   1.084680   2.147139   3.406996   3.843152
     9  H    3.394508   2.155273   1.084092   2.129017   3.357235
    10  H    2.148768   3.388902   3.858289   3.414771   2.153256
    11  I    4.360706   4.906306   4.399092   3.105609   2.149759
    12  C    4.342706   3.822828   2.532247   1.533344   2.574085
    13  O    5.003911   4.753150   3.591872   2.355963   2.850183
    14  O    5.028768   4.207305   2.821398   2.372979   3.636330
    15  C    5.250628   6.138861   5.967326   4.856392   3.661227
    16  C    5.156826   6.127297   6.158134   5.250346   4.051743
    17  C    6.478975   7.523177   7.632040   6.749384   5.540122
    18  C    7.316391   8.272044   8.368875   7.551227   6.463589
    19  C    7.162427   8.315210   8.483440   7.569420   6.267574
    20  C    8.604769   9.608763   9.746091   8.926451   7.811224
    21  H    7.117980   7.943437   7.989252   7.234893   6.285695
    22  C    8.474696   9.646763   9.846279   8.944144   7.651947
    23  H    6.821868   8.013189   8.193495   7.261843   5.913584
    24  C    9.127081  10.236099  10.420210   9.555031   8.337527
    25  H    9.329769  10.270498  10.395227   9.618470   8.579914
    26  H    9.110012  10.329699  10.559743   9.646422   8.318150
    27  H   10.173142  11.296679  11.500136  10.639607   9.420282
    28  C    5.326372   5.619914   5.182053   4.350712   3.930249
    29  C    4.230112   4.673479   4.546174   3.954879   3.371073
    30  C    3.695883   3.834675   3.782514   3.597082   3.392196
    31  C    4.458071   4.163482   3.766069   3.681013   3.963161
    32  C    5.510648   5.199608   4.505250   4.097592   4.449807
    33  C    5.861778   5.828168   5.147473   4.397778   4.412446
    34  H    5.994956   6.432594   5.999722   5.020852   4.421191
    35  H    3.094216   3.336740   3.670780   3.793208   3.520811
    36  H    4.537238   3.976860   3.648495   3.942345   4.459362
    37  H    6.826099   6.757704   5.951775   5.096346   5.166008
    38  S    4.232605   5.138548   5.380708   4.819730   3.794212
    39  C    6.604002   6.033137   5.164488   4.894434   5.554583
    40  H    6.424040   5.656428   4.794871   4.800739   5.655560
    41  H    7.465725   6.943402   6.170277   5.936011   6.509050
    42  H    7.051390   6.469362   5.428527   4.969712   5.687800
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144316   0.000000
     8  H    3.390074   2.486098   0.000000
     9  H    3.859419   4.297621   2.485078   0.000000
    10  H    1.082884   2.469931   4.287066   4.942267   0.000000
    11  I    3.038697   5.178869   5.990715   5.233563   3.071012
    12  C    3.856228   5.426659   4.678217   2.685137   4.724616
    13  O    4.217293   6.062504   5.693789   3.880901   4.882004
    14  O    4.803540   6.092130   4.855233   2.482225   5.755106
    15  C    3.916578   5.771221   7.170221   6.900533   3.401723
    16  C    3.993183   5.517889   7.073004   7.115412   3.393477
    17  C    5.377145   6.695479   8.424234   8.592019   4.648406
    18  C    6.331458   7.513335   9.114330   9.265860   5.703806
    19  C    6.019989   7.292895   9.224511   9.488533   5.142110
    20  C    7.631637   8.725580  10.431348  10.651348   6.930478
    21  H    6.226425   7.369670   8.747586   8.817194   5.755108
    22  C    7.376373   8.536195  10.528188  10.847397   6.476825
    23  H    5.638531   6.951189   8.940383   9.221922   4.706535
    24  C    8.093780   9.189951  11.083312  11.380160   7.268568
    25  H    8.423873   9.446220  11.053150  11.254598   7.785051
    26  H    8.004158   9.126093  11.210944  11.581604   7.049353
    27  H    9.158249  10.197297  12.128539  12.459883   8.313897
    28  C    4.500086   6.025338   6.484204   5.791697   4.669792
    29  C    3.552662   4.801291   5.485941   5.288046   3.691921
    30  C    3.472482   4.271296   4.482130   4.401036   3.916461
    31  C    4.367091   5.161390   4.698663   4.055303   5.013069
    32  C    5.171434   6.319258   5.827998   4.680692   5.778867
    33  C    5.203296   6.668264   6.615155   5.510935   5.605925
    34  H    4.994830   6.660190   7.354192   6.663269   4.976164
    35  H    3.196350   3.467142   3.844320   4.354635   3.621608
    36  H    4.759962   5.183725   4.279318   3.722436   5.519391
    37  H    6.087294   7.672268   7.563577   6.233220   6.465758
    38  S    3.443972   4.486816   5.940734   6.308616   3.057648
    39  C    6.391317   7.452852   6.529723   5.025071   7.107056
    40  H    6.426233   7.256032   6.004757   4.469914   7.251072
    41  H    7.267812   8.247645   7.385789   6.035630   7.918279
    42  H    6.705986   7.981763   7.045729   5.243849   7.425633
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387546   0.000000
    13  O    2.825165   1.256151   0.000000
    14  O    4.577619   1.242646   2.245831   0.000000
    15  C    2.132848   5.356503   4.886593   6.468745   0.000000
    16  C    3.119952   5.962982   5.733476   6.979962   1.340697
    17  C    4.471473   7.429476   7.135217   8.434203   2.404629
    18  C    5.503258   8.179667   7.969974   9.067618   3.552576
    19  C    5.043904   8.257658   7.836418   9.349108   2.954078
    20  C    6.754612   9.536953   9.272272  10.432811   4.710922
    21  H    5.517660   7.829329   7.736717   8.607441   3.825709
    22  C    6.389399   9.607028   9.161393  10.681426   4.281266
    23  H    4.666144   7.969463   7.486737   9.124122   2.770203
    24  C    7.140632  10.187447   9.813743  11.177146   5.011426
    25  H    7.591475  10.194039   9.982510  11.012342   5.621454
    26  H    7.005696  10.311157   9.799725  11.430084   4.971757
    27  H    8.197322  11.260049  10.866730  12.245153   6.067307
    28  C    3.599995   4.622371   4.736939   5.197736   3.472743
    29  C    3.627004   4.678245   4.995762   5.314422   3.452665
    30  C    4.364319   4.461773   5.114369   4.864320   4.639982
    31  C    4.967588   4.178872   4.986047   4.237487   5.581881
    32  C    4.953766   4.105682   4.718565   4.074851   5.609578
    33  C    4.297678   4.327959   4.578420   4.595135   4.652405
    34  H    3.544809   5.199150   5.061851   5.888818   2.968600
    35  H    4.828564   4.927724   5.665605   5.343065   5.064586
    36  H    5.775451   4.479164   5.470984   4.308477   6.536596
    37  H    4.722384   4.732124   4.797423   4.926622   5.073227
    38  S    3.836046   5.796987   5.953984   6.637455   2.882218
    39  C    6.093763   4.550391   5.229717   4.114008   6.957136
    40  H    6.532704   4.519967   5.402312   3.873788   7.571386
    41  H    6.948840   5.634017   6.263593   5.198629   7.586966
    42  H    5.979559   4.296679   4.807523   3.807553   6.998296
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499398   0.000000
    18  C    2.525474   1.399309   0.000000
    19  C    2.513335   1.397942   2.404309   0.000000
    20  C    3.802109   2.423440   1.389265   2.776478   0.000000
    21  H    2.732888   2.152970   1.084841   3.389744   2.144674
    22  C    3.796384   2.424869   2.778174   1.391368   2.404258
    23  H    2.706071   2.146880   3.386712   1.084474   3.860906
    24  C    4.305070   2.806216   2.412833   2.411824   1.392736
    25  H    4.667896   3.402359   2.144170   3.861387   1.084929
    26  H    4.658573   3.403423   3.863036   2.146270   3.390286
    27  H    5.389731   3.890920   3.395957   3.396115   2.153289
    28  C    3.162690   4.177603   4.257111   5.470991   5.565800
    29  C    2.852643   3.995667   4.210432   5.271397   5.573596
    30  C    4.100711   5.275770   5.472804   6.511278   6.806773
    31  C    5.219402   6.405651   6.513789   7.677210   7.831625
    32  C    5.415386   6.543338   6.570551   7.835861   7.852725
    33  C    4.518710   5.540351   5.541734   6.819524   6.792743
    34  H    2.739226   3.534485   3.588896   4.781818   4.835907
    35  H    4.431753   5.570428   5.835171   6.715831   7.132729
    36  H    6.171960   7.373414   7.489025   8.623483   8.795509
    37  H    5.089674   5.989830   5.924438   7.220446   7.081267
    38  S    1.805852   2.749837   3.182431   3.904958   4.501577
    39  C    6.865700   7.977094   7.951224   9.264669   9.189842
    40  H    7.480270   8.671927   8.717579   9.942658   9.991909
    41  H    7.374846   8.346977   8.139031   9.682289   9.293338
    42  H    7.098501   8.225681   8.270938   9.453892   9.499776
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862996   0.000000
    23  H    4.285498   2.150089   0.000000
    24  C    3.393074   1.390573   3.394085   0.000000
    25  H    2.462864   3.389584   4.945815   2.152058   0.000000
    26  H    4.947858   1.084926   2.471028   2.150719   4.290153
    27  H    4.287916   2.152199   4.291520   1.084705   2.482302
    28  C    3.565637   6.543898   5.807509   6.588899   5.957746
    29  C    3.580291   6.414525   5.538963   6.546808   6.038385
    30  C    4.788680   7.667793   6.709227   7.800931   7.209277
    31  C    5.730608   8.824570   7.884880   8.897744   8.145713
    32  C    5.750418   8.940754   8.092973   8.953263   8.114316
    33  C    4.768984   7.872929   7.131991   7.866155   7.077100
    34  H    3.015509   5.780162   5.184730   5.807394   5.263715
    35  H    5.234783   7.869919   6.853976   8.057336   7.565849
    36  H    6.699748   9.780880   8.794689   9.862844   9.088710
    37  H    5.176218   8.199885   7.560031   8.143225   7.310700
    38  S    2.896959   5.038991   4.176531   5.288279   5.134948
    39  C    7.095078  10.349894   9.517693  10.321321   9.378915
    40  H    7.874537  11.079309  10.132703  11.106521  10.210962
    41  H    7.202318  10.673476  10.042110  10.503754   9.355737
    42  H    7.479063  10.548977   9.657821  10.574150   9.727765
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482399   0.000000
    28  C    7.525828   7.593765   0.000000
    29  C    7.377366   7.580951   1.393629   0.000000
    30  C    8.611944   8.822083   2.405453   1.393849   0.000000
    31  C    9.789245   9.905639   2.773803   2.412342   1.389595
    32  C    9.921938   9.940288   2.429749   2.813496   2.426440
    33  C    8.852851   8.839972   1.388771   2.408909   2.769000
    34  H    6.754196   6.793562   1.084538   2.154118   3.392225
    35  H    8.769510   9.068057   3.392335   2.154443   1.084882
    36  H   10.733846  10.865965   3.859483   3.390103   2.139673
    37  H    9.164850   9.071619   2.138422   3.387199   3.854929
    38  S    5.955995   6.329878   2.798871   1.781003   2.720723
    39  C   11.332377  11.283738   3.807732   4.318132   3.809858
    40  H   12.047563  12.090419   4.573327   4.826419   4.033803
    41  H   11.692614  11.412890   4.237085   4.814637   4.361421
    42  H   11.497840  11.536660   4.086965   4.820219   4.516220
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394698   0.000000
    33  C    2.390844   1.396484   0.000000
    34  H    3.858286   3.406711   2.145427   0.000000
    35  H    2.144373   3.402679   3.853535   4.294848   0.000000
    36  H    1.085778   2.149504   3.379686   4.943981   2.454222
    37  H    3.378819   2.149966   1.086015   2.455443   4.939394
    38  S    4.027421   4.592578   4.078226   2.967804   2.835364
    39  C    2.528020   1.504656   2.523221   4.668105   4.671405
    40  H    2.654664   2.156005   3.412090   5.519131   4.707517
    41  H    3.131950   2.152676   2.963268   5.025524   5.215602
    42  H    3.344217   2.155419   2.734540   4.791764   5.434383
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283088   0.000000
    38  S    4.859503   4.936840   0.000000
    39  C    2.734760   2.723861   6.097001   0.000000
    40  H    2.422973   3.753539   6.565494   1.092299   0.000000
    41  H    3.303838   3.006625   6.558340   1.095311   1.767017
    42  H    3.645825   2.577699   6.585348   1.093110   1.771728
                   41         42
    41  H    0.000000
    42  H    1.763790   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.917320   -1.059373    3.057378
      2          6           0       -3.227388   -0.643439    2.846381
      3          6           0       -3.724267   -0.545664    1.552961
      4          6           0       -2.934617   -0.853208    0.444147
      5          6           0       -1.615305   -1.228980    0.685898
      6          6           0       -1.102168   -1.353805    1.970623
      7          1           0       -1.523646   -1.153300    4.063527
      8          1           0       -3.865075   -0.405286    3.690874
      9          1           0       -4.746791   -0.233220    1.373854
     10          1           0       -0.077704   -1.667317    2.128172
     11         53           0       -0.265221   -1.635337   -0.936942
     12          6           0       -3.554163   -0.824240   -0.958161
     13          8           0       -2.946093   -1.507602   -1.819080
     14          8           0       -4.596589   -0.163496   -1.102841
     15          6           0        1.786136   -1.119030   -0.664174
     16          6           0        2.266084   -0.186639    0.171149
     17          6           0        3.747519    0.036601    0.110250
     18          6           0        4.281436    1.324218   -0.012394
     19          6           0        4.626337   -1.049999    0.145191
     20          6           0        5.653175    1.515924   -0.120280
     21          1           0        3.616040    2.180790   -0.032753
     22          6           0        6.000517   -0.857514    0.042818
     23          1           0        4.225411   -2.051000    0.260699
     24          6           0        6.519226    0.425551   -0.092751
     25          1           0        6.047557    2.520997   -0.226868
     26          1           0        6.666338   -1.713441    0.076551
     27          1           0        7.590484    0.577298   -0.169974
     28          6           0        0.149018    1.939138   -0.829705
     29          6           0        0.120012    1.657190    0.534797
     30          6           0       -0.984744    2.049086    1.288950
     31          6           0       -2.045100    2.710804    0.681704
     32          6           0       -2.040584    2.982566   -0.686254
     33          6           0       -0.926677    2.582700   -1.427527
     34          1           0        0.999992    1.638884   -1.431297
     35          1           0       -1.031913    1.819390    2.348187
     36          1           0       -2.902125    2.998727    1.282973
     37          1           0       -0.897489    2.777357   -2.495556
     38         16           0        1.464638    0.869615    1.397164
     39          6           0       -3.190056    3.694952   -1.345958
     40          1           0       -4.087681    3.658051   -0.724649
     41          1           0       -2.946736    4.748795   -1.518923
     42          1           0       -3.425129    3.250076   -2.316378
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2624416           0.1131860           0.1011923
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.8146552464 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.7776658194 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.7722519741 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.19D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.98D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    1.000000   -0.000286    0.000004    0.000023 Ang=  -0.03 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37956747.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.25D-14 for    884.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.98D-15 for   1531     35.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.25D-14 for    884.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.87D-14 for   2992   2544.
 Error on total polarization charges =  0.06431
 SCF Done:  E(RwB97XD) =  -8316.25187819     A.U. after   11 cycles
            NFock= 11  Conv=0.36D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000702    0.000002573    0.000006732
      2        6           0.000000752    0.000003766    0.000006806
      3        6           0.000000601    0.000002324    0.000005550
      4        6           0.000000687   -0.000002786    0.000003123
      5        6           0.000000693   -0.000001924    0.000006497
      6        6           0.000001252    0.000000643    0.000004857
      7        1           0.000001457    0.000005067    0.000007592
      8        1           0.000001178    0.000004463    0.000006452
      9        1           0.000000732    0.000000047    0.000004407
     10        1           0.000001276    0.000001437    0.000004602
     11       53           0.000001852   -0.000003201    0.000003681
     12        6          -0.000000048   -0.000003865    0.000001952
     13        8           0.000002138   -0.000006651    0.000002268
     14        8          -0.000001115   -0.000004679    0.000002688
     15        6          -0.000002300   -0.000005027    0.000002904
     16        6          -0.000000752    0.000002820    0.000001794
     17        6          -0.000000531    0.000000003    0.000000643
     18        6          -0.000000261    0.000000630   -0.000002507
     19        6           0.000000024   -0.000001185    0.000001388
     20        6          -0.000000634    0.000001515   -0.000004118
     21        1          -0.000000657    0.000001382   -0.000004753
     22        6          -0.000000155    0.000000084    0.000000076
     23        1           0.000001211   -0.000001914    0.000004373
     24        6          -0.000000148   -0.000000747   -0.000001403
     25        1          -0.000000892    0.000001968   -0.000005847
     26        1           0.000000329   -0.000001538    0.000002646
     27        1          -0.000000402    0.000000517   -0.000002483
     28        6          -0.000002100    0.000003490   -0.000004614
     29        6          -0.000001084    0.000000009    0.000000120
     30        6           0.000000489    0.000001375   -0.000002453
     31        6          -0.000000272    0.000003284   -0.000000215
     32        6          -0.000004642   -0.000003796   -0.000003100
     33        6           0.000001769   -0.000001310   -0.000004902
     34        1           0.000000176   -0.000005277   -0.000005388
     35        1           0.000001697    0.000004424   -0.000000901
     36        1          -0.000000129    0.000003044   -0.000002968
     37        1          -0.000001377   -0.000003702   -0.000007187
     38       16           0.000000212    0.000002805    0.000000749
     39        6          -0.000000280    0.000001068   -0.000006138
     40        1           0.000000788    0.000000106   -0.000007354
     41        1          -0.000001882    0.000002186   -0.000008671
     42        1          -0.000000352   -0.000003430   -0.000006899
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008671 RMS     0.000003205

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000014254 RMS     0.000001982
 Search for a local minimum.
 Step number  94 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70   71
                                                     72   73   74   75   76
                                                     77   78   79   80   81
                                                     82   83   84   85   86
                                                     87   88   89   90   91
                                                     92   93   94
 DE=  5.46D-07 DEPred=-6.61D-09 R=-8.26D+01
 Trust test=-8.26D+01 RLast= 4.79D-03 DXMaxT set to 5.00D-02
 ITU= -1  0  1 -1  1 -1 -1  0  1  0 -1  1  1  1 -1  1 -1  1 -1 -1
 ITU=  1  1 -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1  1
 ITU=  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0 -1
 ITU=  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1  0
 ITU=  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00014   0.00457   0.00494   0.00725   0.01226
     Eigenvalues ---    0.01511   0.01598   0.01686   0.01728   0.01738
     Eigenvalues ---    0.01769   0.01832   0.01872   0.01912   0.02127
     Eigenvalues ---    0.02202   0.02284   0.02322   0.02377   0.02433
     Eigenvalues ---    0.02457   0.02547   0.02566   0.02641   0.02694
     Eigenvalues ---    0.02728   0.02757   0.02798   0.02905   0.02932
     Eigenvalues ---    0.02957   0.03038   0.03199   0.04960   0.05715
     Eigenvalues ---    0.05785   0.06934   0.10557   0.10701   0.10890
     Eigenvalues ---    0.11130   0.11176   0.11308   0.11559   0.11648
     Eigenvalues ---    0.11717   0.12054   0.12156   0.12189   0.12231
     Eigenvalues ---    0.12472   0.12490   0.12570   0.12908   0.14150
     Eigenvalues ---    0.14519   0.15426   0.15913   0.17027   0.18068
     Eigenvalues ---    0.18725   0.18742   0.19073   0.19201   0.19285
     Eigenvalues ---    0.19380   0.19491   0.19511   0.19958   0.20892
     Eigenvalues ---    0.21198   0.21627   0.22203   0.24335   0.26016
     Eigenvalues ---    0.27074   0.28400   0.29241   0.30562   0.31655
     Eigenvalues ---    0.32922   0.33511   0.33949   0.34178   0.34768
     Eigenvalues ---    0.35770   0.35981   0.36060   0.36075   0.36112
     Eigenvalues ---    0.36129   0.36251   0.36271   0.36286   0.36456
     Eigenvalues ---    0.36480   0.36616   0.36792   0.38168   0.40292
     Eigenvalues ---    0.42037   0.42271   0.42447   0.42627   0.43080
     Eigenvalues ---    0.46337   0.47406   0.47791   0.47858   0.47998
     Eigenvalues ---    0.48074   0.50667   0.51698   0.51714   0.52577
     Eigenvalues ---    0.55518   0.56670   0.72497   0.83090   2.49921
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    94   93   92   91   90   89   88   87   86   85
 RFO step:  Lambda=-1.82402267D-09.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 DIIS inversion failure, remove point   4.
 DIIS inversion failure, remove point   3.
 RFO-DIIS uses    2 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T RFO-DIIS coefs:    0.48920    0.51080    0.00000    0.00000    0.00000
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00029079 RMS(Int)=  0.00000012
 Iteration  2 RMS(Cart)=  0.00000012 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62787   0.00000   0.00000   0.00000   0.00000   2.62788
    R2        2.62679   0.00000   0.00000  -0.00000  -0.00000   2.62678
    R3        2.04941  -0.00000   0.00000  -0.00000   0.00000   2.04941
    R4        2.62487   0.00000   0.00000   0.00000   0.00000   2.62487
    R5        2.04975  -0.00000  -0.00000  -0.00000  -0.00000   2.04975
    R6        2.63723   0.00000  -0.00000   0.00000   0.00000   2.63724
    R7        2.04864  -0.00000   0.00000  -0.00000  -0.00000   2.04864
    R8        2.63224  -0.00000  -0.00000  -0.00000  -0.00000   2.63224
    R9        2.89760   0.00000  -0.00001   0.00001   0.00000   2.89760
   R10        2.62489  -0.00000  -0.00000   0.00000  -0.00000   2.62489
   R11        4.06246  -0.00000   0.00000  -0.00002  -0.00002   4.06244
   R12        2.04635   0.00000   0.00000   0.00000   0.00000   2.04636
   R13        4.03050  -0.00000  -0.00001   0.00000  -0.00001   4.03049
   R14        2.37378   0.00000  -0.00000   0.00001   0.00000   2.37378
   R15        2.34826   0.00000  -0.00000   0.00001   0.00000   2.34826
   R16        2.53355  -0.00000  -0.00001   0.00001   0.00000   2.53355
   R17        2.83345  -0.00000  -0.00000   0.00000   0.00000   2.83345
   R18        3.41257  -0.00000  -0.00001  -0.00000  -0.00001   3.41256
   R19        2.64431  -0.00000  -0.00000   0.00000  -0.00000   2.64431
   R20        2.64173   0.00000  -0.00000   0.00000  -0.00000   2.64173
   R21        2.62533  -0.00000  -0.00000   0.00000  -0.00000   2.62533
   R22        2.05005  -0.00000   0.00000  -0.00000  -0.00000   2.05005
   R23        2.62930  -0.00000   0.00000   0.00000   0.00000   2.62930
   R24        2.04936  -0.00000  -0.00000  -0.00000  -0.00000   2.04936
   R25        2.63189   0.00000   0.00000  -0.00000   0.00000   2.63189
   R26        2.05022  -0.00000  -0.00000   0.00000  -0.00000   2.05022
   R27        2.62780  -0.00000  -0.00000  -0.00000  -0.00000   2.62780
   R28        2.05021  -0.00000  -0.00000   0.00000  -0.00000   2.05021
   R29        2.04980  -0.00000  -0.00000   0.00000  -0.00000   2.04980
   R30        2.63358   0.00000  -0.00000  -0.00000  -0.00000   2.63357
   R31        2.62440  -0.00000   0.00000  -0.00000  -0.00000   2.62440
   R32        2.04948   0.00000   0.00001  -0.00000   0.00000   2.04948
   R33        2.63399  -0.00000   0.00000  -0.00000   0.00000   2.63399
   R34        3.36561  -0.00000  -0.00000  -0.00001  -0.00001   3.36560
   R35        2.62595   0.00000  -0.00000  -0.00000  -0.00000   2.62595
   R36        2.05013  -0.00000  -0.00000  -0.00000  -0.00000   2.05013
   R37        2.63560   0.00000   0.00000   0.00000   0.00001   2.63561
   R38        2.05182  -0.00000  -0.00000   0.00000   0.00000   2.05182
   R39        2.63897   0.00000   0.00000  -0.00000  -0.00000   2.63897
   R40        2.84339   0.00000  -0.00000   0.00000   0.00000   2.84339
   R41        2.05227   0.00000  -0.00000   0.00000  -0.00000   2.05227
   R42        2.06415  -0.00000  -0.00001   0.00001  -0.00000   2.06415
   R43        2.06984   0.00000   0.00001  -0.00001   0.00001   2.06984
   R44        2.06568   0.00000  -0.00001  -0.00000  -0.00001   2.06567
    A1        2.09115  -0.00000   0.00000  -0.00000  -0.00000   2.09115
    A2        2.10441   0.00000   0.00000  -0.00000   0.00000   2.10441
    A3        2.08762  -0.00000  -0.00000   0.00000   0.00000   2.08762
    A4        2.09363  -0.00000  -0.00000   0.00001   0.00000   2.09364
    A5        2.09600  -0.00000   0.00000  -0.00000  -0.00000   2.09600
    A6        2.09349   0.00000   0.00000  -0.00000  -0.00000   2.09349
    A7        2.11990  -0.00000   0.00000   0.00000   0.00000   2.11990
    A8        2.10776  -0.00000   0.00000  -0.00000  -0.00000   2.10776
    A9        2.05549   0.00000  -0.00000   0.00000  -0.00000   2.05549
   A10        2.04596  -0.00000   0.00000  -0.00001  -0.00001   2.04595
   A11        2.08730   0.00000   0.00000   0.00000   0.00000   2.08730
   A12        2.14900  -0.00000  -0.00000   0.00001   0.00000   2.14900
   A13        2.13491   0.00000  -0.00000   0.00001   0.00001   2.13492
   A14        2.11158   0.00000  -0.00001   0.00003   0.00002   2.11160
   A15        2.03669  -0.00000   0.00001  -0.00004  -0.00003   2.03666
   A16        2.07995  -0.00000   0.00000  -0.00000  -0.00000   2.07995
   A17        2.09713   0.00000  -0.00001   0.00002   0.00002   2.09715
   A18        2.10607  -0.00000   0.00000  -0.00002  -0.00002   2.10605
   A19        2.05073  -0.00001   0.00001  -0.00007  -0.00006   2.05067
   A20        2.00526  -0.00000   0.00001  -0.00000   0.00001   2.00527
   A21        2.04370  -0.00000  -0.00001  -0.00000  -0.00001   2.04369
   A22        2.23388   0.00000   0.00000   0.00000   0.00000   2.23388
   A23        2.20476  -0.00001   0.00005  -0.00006  -0.00001   2.20474
   A24        2.01743   0.00000  -0.00002   0.00001  -0.00001   2.01742
   A25        2.30621  -0.00001   0.00003  -0.00001   0.00002   2.30623
   A26        1.95949   0.00000  -0.00001  -0.00000  -0.00001   1.95948
   A27        2.11478  -0.00000  -0.00001   0.00001  -0.00000   2.11478
   A28        2.09946   0.00000   0.00000   0.00000   0.00000   2.09946
   A29        2.06868  -0.00000   0.00001  -0.00001   0.00000   2.06868
   A30        2.10659   0.00000  -0.00000   0.00000   0.00000   2.10659
   A31        2.08768  -0.00000  -0.00000   0.00000  -0.00000   2.08768
   A32        2.08887   0.00000   0.00001  -0.00001   0.00000   2.08887
   A33        2.10774  -0.00000  -0.00001   0.00001  -0.00000   2.10774
   A34        2.08026   0.00000   0.00000   0.00000   0.00000   2.08026
   A35        2.09516  -0.00000   0.00000  -0.00001  -0.00000   2.09515
   A36        2.09951  -0.00000  -0.00000   0.00000  -0.00000   2.09951
   A37        2.08793  -0.00000   0.00000  -0.00000   0.00000   2.08793
   A38        2.09575   0.00000   0.00000   0.00000   0.00000   2.09575
   A39        2.09813   0.00000  -0.00000   0.00000   0.00000   2.09813
   A40        2.08828  -0.00000   0.00000  -0.00000  -0.00000   2.08828
   A41        2.09676  -0.00000  -0.00000   0.00000  -0.00000   2.09675
   A42        2.08558  -0.00000   0.00000  -0.00000   0.00000   2.08558
   A43        2.09809   0.00000  -0.00000   0.00000  -0.00000   2.09809
   A44        2.09950   0.00000  -0.00000   0.00000   0.00000   2.09950
   A45        2.09336  -0.00000  -0.00000   0.00000  -0.00000   2.09336
   A46        2.09836  -0.00000  -0.00002   0.00001  -0.00001   2.09835
   A47        2.09125   0.00000   0.00002  -0.00001   0.00001   2.09125
   A48        2.08216   0.00000   0.00001  -0.00000   0.00001   2.08216
   A49        2.15057  -0.00000   0.00001  -0.00003  -0.00002   2.15055
   A50        2.04963   0.00000  -0.00002   0.00003   0.00001   2.04964
   A51        2.09700  -0.00000  -0.00000   0.00000  -0.00000   2.09700
   A52        2.09809  -0.00000   0.00000  -0.00001  -0.00001   2.09809
   A53        2.08784   0.00000   0.00000   0.00001   0.00001   2.08785
   A54        2.11640  -0.00000  -0.00000  -0.00000  -0.00000   2.11639
   A55        2.07897   0.00000  -0.00000   0.00000   0.00000   2.07898
   A56        2.08752   0.00000   0.00000   0.00000   0.00000   2.08752
   A57        2.05717   0.00000   0.00000   0.00000   0.00000   2.05718
   A58        2.11743   0.00001   0.00000   0.00000   0.00000   2.11744
   A59        2.10854  -0.00001  -0.00001  -0.00000  -0.00001   2.10853
   A60        2.12002   0.00000  -0.00000  -0.00000  -0.00000   2.12002
   A61        2.07782  -0.00000   0.00000   0.00000   0.00000   2.07783
   A62        2.08534  -0.00000  -0.00000  -0.00000  -0.00000   2.08534
   A63        1.83898  -0.00001   0.00004  -0.00004  -0.00000   1.83898
   A64        1.94164  -0.00000  -0.00001   0.00001   0.00000   1.94165
   A65        1.93377   0.00000  -0.00001   0.00001   0.00000   1.93378
   A66        1.93995  -0.00000   0.00002  -0.00003  -0.00000   1.93995
   A67        1.88061   0.00000  -0.00002   0.00000  -0.00002   1.88059
   A68        1.89072   0.00000   0.00002  -0.00001   0.00001   1.89073
   A69        1.87461  -0.00000  -0.00001   0.00001   0.00001   1.87461
    D1        0.01936   0.00000   0.00002  -0.00002   0.00000   0.01936
    D2       -3.13349   0.00000   0.00002  -0.00002  -0.00000  -3.13350
    D3       -3.12578   0.00000   0.00001  -0.00001   0.00000  -3.12578
    D4        0.00455  -0.00000   0.00001  -0.00001  -0.00000   0.00454
    D5       -0.00230  -0.00000  -0.00001   0.00001   0.00000  -0.00229
    D6        3.12944  -0.00000  -0.00004   0.00004   0.00000   3.12944
    D7       -3.14037  -0.00000   0.00000   0.00000   0.00000  -3.14037
    D8       -0.00864   0.00000  -0.00003   0.00003   0.00000  -0.00864
    D9       -0.00340   0.00000  -0.00001   0.00000  -0.00000  -0.00340
   D10        3.12988  -0.00000  -0.00002   0.00001  -0.00001   3.12987
   D11       -3.13374   0.00000  -0.00000   0.00001   0.00000  -3.13374
   D12       -0.00047   0.00000  -0.00001   0.00001  -0.00000  -0.00047
   D13       -0.02868  -0.00000  -0.00002   0.00002   0.00000  -0.02868
   D14        3.06802   0.00000  -0.00002   0.00003   0.00001   3.06803
   D15        3.12099  -0.00000  -0.00001   0.00001   0.00001   3.12099
   D16       -0.06550   0.00000  -0.00001   0.00002   0.00002  -0.06548
   D17        0.04661   0.00000   0.00003  -0.00003   0.00000   0.04661
   D18       -3.08890   0.00000   0.00006  -0.00006  -0.00000  -3.08890
   D19       -3.04837  -0.00000   0.00003  -0.00004  -0.00001  -3.04838
   D20        0.09931  -0.00000   0.00006  -0.00007  -0.00001   0.09930
   D21       -2.75467  -0.00000  -0.00003  -0.00011  -0.00014  -2.75481
   D22        0.36085  -0.00000  -0.00001  -0.00013  -0.00014   0.36071
   D23        0.33925  -0.00000  -0.00003  -0.00010  -0.00013   0.33913
   D24       -2.82841  -0.00000  -0.00001  -0.00012  -0.00013  -2.82854
   D25       -0.03176  -0.00000  -0.00002   0.00002  -0.00001  -0.03177
   D26        3.11974  -0.00000   0.00001  -0.00002  -0.00001   3.11974
   D27        3.10399  -0.00000  -0.00005   0.00005  -0.00000   3.10399
   D28       -0.02769  -0.00000  -0.00002   0.00002   0.00000  -0.02769
   D29        2.54751  -0.00000   0.00004   0.00000   0.00004   2.54755
   D30       -0.58832  -0.00000   0.00006  -0.00003   0.00003  -0.58829
   D31       -0.42709  -0.00000   0.00000  -0.00012  -0.00011  -0.42721
   D32       -3.07975   0.00000  -0.00001   0.00005   0.00004  -3.07971
   D33        0.07386   0.00000   0.00006  -0.00004   0.00002   0.07388
   D34        2.27287  -0.00000  -0.00009  -0.00002  -0.00011   2.27276
   D35       -0.84345  -0.00000  -0.00009  -0.00001  -0.00010  -0.84355
   D36       -0.87835  -0.00000  -0.00015   0.00005  -0.00009  -0.87845
   D37        2.28851   0.00000  -0.00014   0.00006  -0.00008   2.28843
   D38       -0.90406   0.00000   0.00007  -0.00001   0.00005  -0.90401
   D39        2.24924   0.00000   0.00013  -0.00010   0.00003   2.24928
   D40       -3.09759   0.00000   0.00001   0.00001   0.00001  -3.09758
   D41        0.03391  -0.00000   0.00000   0.00001   0.00001   0.03392
   D42        0.01916  -0.00000   0.00000  -0.00000   0.00000   0.01917
   D43       -3.13251  -0.00000  -0.00000  -0.00000  -0.00001  -3.13252
   D44        3.10258  -0.00000  -0.00001  -0.00001  -0.00001   3.10257
   D45       -0.04659  -0.00000   0.00001  -0.00003  -0.00002  -0.04661
   D46       -0.01440   0.00000  -0.00000   0.00000   0.00000  -0.01440
   D47        3.11961  -0.00000   0.00001  -0.00002  -0.00001   3.11961
   D48       -0.01250  -0.00000  -0.00000  -0.00000  -0.00001  -0.01250
   D49        3.12850  -0.00000  -0.00000   0.00000  -0.00000   3.12849
   D50        3.13919   0.00000   0.00000  -0.00000   0.00000   3.13919
   D51       -0.00300   0.00000   0.00000   0.00000   0.00000  -0.00300
   D52        0.00293   0.00000  -0.00000   0.00000   0.00000   0.00293
   D53        3.13679  -0.00000   0.00000  -0.00001  -0.00000   3.13679
   D54       -3.13102   0.00000  -0.00001   0.00002   0.00001  -3.13101
   D55        0.00285   0.00000  -0.00001   0.00001   0.00000   0.00285
   D56        0.00066   0.00000   0.00000   0.00000   0.00001   0.00067
   D57       -3.13396   0.00000  -0.00000   0.00001   0.00000  -3.13396
   D58       -3.14033   0.00000   0.00000   0.00000   0.00000  -3.14032
   D59        0.00823   0.00000  -0.00000   0.00000   0.00000   0.00823
   D60        0.00409  -0.00000  -0.00000  -0.00000  -0.00000   0.00408
   D61        3.13871  -0.00000   0.00001  -0.00001   0.00000   3.13871
   D62       -3.12974   0.00000  -0.00001   0.00001   0.00000  -3.12974
   D63        0.00488   0.00000   0.00000   0.00000   0.00000   0.00488
   D64       -0.02006   0.00000  -0.00003   0.00005   0.00002  -0.02004
   D65       -3.11673  -0.00000  -0.00004   0.00007   0.00003  -3.11669
   D66       -3.13890   0.00000   0.00005  -0.00000   0.00005  -3.13885
   D67        0.04762   0.00000   0.00004   0.00002   0.00006   0.04768
   D68        0.02107  -0.00000   0.00001  -0.00001   0.00000   0.02108
   D69       -3.12020   0.00000   0.00005  -0.00003   0.00001  -3.12019
   D70        3.14000  -0.00000  -0.00006   0.00004  -0.00002   3.13998
   D71       -0.00127  -0.00000  -0.00003   0.00002  -0.00001  -0.00129
   D72        0.00271  -0.00000   0.00003  -0.00006  -0.00003   0.00268
   D73        3.11986  -0.00000   0.00006  -0.00010  -0.00004   3.11983
   D74        3.10195   0.00000   0.00004  -0.00008  -0.00004   3.10191
   D75       -0.06408   0.00000   0.00007  -0.00013  -0.00005  -0.06413
   D76       -0.51815   0.00000   0.00009  -0.00014  -0.00006  -0.51821
   D77        2.66759   0.00000   0.00008  -0.00012  -0.00004   2.66754
   D78        0.01433   0.00000  -0.00002   0.00003   0.00001   0.01434
   D79        3.12992  -0.00000  -0.00003   0.00002  -0.00000   3.12991
   D80       -3.10297   0.00000  -0.00005   0.00007   0.00002  -3.10295
   D81        0.01261  -0.00000  -0.00006   0.00006   0.00000   0.01262
   D82       -0.01347  -0.00000   0.00000   0.00001   0.00001  -0.01346
   D83        3.13802  -0.00000   0.00008  -0.00005   0.00003   3.13805
   D84       -3.12894   0.00000   0.00001   0.00002   0.00003  -3.12891
   D85        0.02256   0.00000   0.00009  -0.00004   0.00005   0.02261
   D86       -0.00425   0.00000  -0.00000  -0.00002  -0.00002  -0.00427
   D87        3.13703  -0.00000  -0.00003   0.00001  -0.00003   3.13700
   D88        3.12750   0.00000  -0.00008   0.00004  -0.00004   3.12746
   D89       -0.01442  -0.00000  -0.00011   0.00006  -0.00005  -0.01446
   D90       -0.32101  -0.00000  -0.00100  -0.00001  -0.00101  -0.32202
   D91        1.77061   0.00000  -0.00103   0.00001  -0.00102   1.76959
   D92       -2.42961   0.00000  -0.00103   0.00001  -0.00102  -2.43063
   D93        2.83077  -0.00000  -0.00092  -0.00006  -0.00098   2.82979
   D94       -1.36079   0.00000  -0.00096  -0.00005  -0.00100  -1.36179
   D95        0.72218   0.00000  -0.00096  -0.00004  -0.00100   0.72118
         Item               Value     Threshold  Converged?
 Maximum Force            0.000014     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.001906     0.001800     NO 
 RMS     Displacement     0.000291     0.001200     YES
 Predicted change in Energy=-2.296687D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.456029   -2.875441    2.220546
      2          6           0       -2.805101   -2.547948    2.301490
      3          6           0       -3.427092   -1.902704    1.240278
      4          6           0       -2.726591   -1.565632    0.081277
      5          6           0       -1.368136   -1.871553    0.046066
      6          6           0       -0.729000   -2.534672    1.085865
      7          1           0       -0.963881   -3.392267    3.037136
      8          1           0       -3.374912   -2.805009    3.187924
      9          1           0       -4.480601   -1.650958    1.284973
     10          1           0        0.324477   -2.776962    1.021650
     11         53           0       -0.152726   -1.319750   -1.639079
     12          6           0       -3.476063   -0.941876   -1.102095
     13          8           0       -2.907266   -1.069592   -2.214784
     14          8           0       -4.569543   -0.403801   -0.859299
     15          6           0        1.875895   -0.783675   -1.256529
     16          6           0        2.368647   -0.312615   -0.102072
     17          6           0        3.819425    0.065512   -0.123482
     18          6           0        4.251742    1.305846    0.358950
     19          6           0        4.768611   -0.810606   -0.657995
     20          6           0        5.591250    1.667188    0.286797
     21          1           0        3.531364    1.995945    0.785212
     22          6           0        6.111013   -0.450934   -0.725063
     23          1           0        4.448477   -1.782908   -1.016084
     24          6           0        6.527312    0.789942   -0.255366
     25          1           0        5.905455    2.638159    0.654986
     26          1           0        6.833026   -1.146745   -1.139320
     27          1           0        7.573926    1.070590   -0.304576
     28          6           0        0.028839    1.800636    0.146875
     29          6           0        0.147392    0.906006    1.208843
     30          6           0       -0.905292    0.777685    2.113392
     31          6           0       -2.060123    1.533546    1.952119
     32          6           0       -2.202636    2.418368    0.883486
     33          6           0       -1.139127    2.534554   -0.014072
     34          1           0        0.837637    1.910628   -0.567248
     35          1           0       -0.837022    0.071134    2.933814
     36          1           0       -2.874147    1.412244    2.660332
     37          1           0       -1.223742    3.212690   -0.858111
     38         16           0        1.617082   -0.050962    1.518968
     39          6           0       -3.454308    3.234134    0.705054
     40          1           0       -4.285222    2.814346    1.276435
     41          1           0       -3.299946    4.263133    1.047172
     42          1           0       -3.748707    3.279879   -0.346668
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390612   0.000000
     3  C    2.406707   1.389023   0.000000
     4  C    2.811832   2.429085   1.395565   0.000000
     5  C    2.396640   2.758500   2.380423   1.392921   0.000000
     6  C    1.390035   2.405851   2.775415   2.436925   1.389030
     7  H    1.084499   2.155028   3.393363   3.896260   3.379718
     8  H    2.150092   1.084679   2.147139   3.406998   3.843145
     9  H    3.394510   2.155272   1.084092   2.129018   3.357230
    10  H    2.148779   3.388908   3.858290   3.414768   2.153246
    11  I    4.360674   4.906287   4.399091   3.105618   2.149749
    12  C    4.342714   3.822833   2.532252   1.533346   2.574089
    13  O    5.003932   4.753178   3.591900   2.355970   2.850176
    14  O    5.028760   4.207281   2.821370   2.372974   3.636343
    15  C    5.250453   6.138720   5.967239   4.856342   3.661143
    16  C    5.156624   6.127112   6.157993   5.250249   4.051639
    17  C    6.478741   7.522966   7.631889   6.749287   5.540014
    18  C    7.316238   8.271894   8.368753   7.551133   6.463496
    19  C    7.162100   8.314928   8.483258   7.569322   6.267453
    20  C    8.604592   9.608594   9.745961   8.926357   7.811127
    21  H    7.117912   7.943353   7.989159   7.234801   6.285616
    22  C    8.474371   9.646480   9.846098   8.944046   7.651827
    23  H    6.821480   8.012864   8.193297   7.261749   5.913459
    24  C    9.126823  10.235867  10.420051   9.554935   8.337417
    25  H    9.329641  10.270369  10.395116   9.618379   8.579826
    26  H    9.109639  10.329378  10.559545   9.646326   8.318025
    27  H   10.172880  11.296442  11.499976  10.639511   9.420171
    28  C    5.326410   5.619944   5.182058   4.350685   3.930226
    29  C    4.230111   4.673424   4.546073   3.954766   3.371011
    30  C    3.695960   3.834644   3.782366   3.596909   3.392127
    31  C    4.458267   4.163610   3.766050   3.680914   3.963153
    32  C    5.510858   5.199807   4.505358   4.097599   4.449841
    33  C    5.861910   5.828304   5.147566   4.397801   4.412465
    34  H    5.994927   6.432581   5.999714   5.020825   4.421140
    35  H    3.094224   3.336579   3.670499   3.792946   3.520683
    36  H    4.537479   3.977016   3.648449   3.942213   4.459348
    37  H    6.826230   6.757864   5.951910   5.096406   5.166034
    38  S    4.232482   5.138383   5.380549   4.819613   3.794143
    39  C    6.604297   6.033453   5.164718   4.894530   5.554676
    40  H    6.424123   5.656473   4.794607   4.800202   5.655162
    41  H    7.465660   6.943271   6.170171   5.936008   6.509108
    42  H    7.052299   6.470448   5.429640   4.970597   5.688463
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144317   0.000000
     8  H    3.390072   2.486098   0.000000
     9  H    3.859418   4.297622   2.485077   0.000000
    10  H    1.082886   2.469949   4.287075   4.942267   0.000000
    11  I    3.038659   5.178830   5.990696   5.233573   3.070940
    12  C    3.856232   5.426667   4.678222   2.685142   4.724610
    13  O    4.217296   6.062526   5.693823   3.880936   4.881985
    14  O    4.803545   6.092121   4.855200   2.482180   5.755110
    15  C    3.916411   5.771017   7.170072   6.900468   3.401498
    16  C    3.993012   5.517665   7.072805   7.115284   3.393286
    17  C    5.376955   6.695204   8.424001   8.591883   4.648188
    18  C    6.331332   7.513166   9.114169   9.265745   5.703675
    19  C    6.019732   7.292491   9.224191   9.488374   5.141798
    20  C    7.631494   8.725376  10.431163  10.651228   6.930324
    21  H    6.226362   7.369614   8.747504   8.817100   5.755056
    22  C    7.376123   8.535789  10.527863  10.847239   6.476528
    23  H    5.638227   6.950701   8.940011   9.221752   4.706153
    24  C    8.093579   9.189636  11.083049  11.380018   7.268338
    25  H    8.423766   9.446081  11.053012  11.254492   7.784940
    26  H    8.003876   9.125618  11.210570  11.581433   7.049015
    27  H    9.158046  10.196974  12.128268  12.459740   8.313666
    28  C    4.500102   6.025392   6.484248   5.791703   4.669801
    29  C    3.552668   4.801326   5.485893   5.287928   3.691972
    30  C    3.472549   4.271445   4.482114   4.400844   3.916599
    31  C    4.367228   5.161651   4.698824   4.055227   5.013240
    32  C    5.171572   6.319510   5.828235   4.680783   5.779000
    33  C    5.203375   6.668418   6.615320   5.511033   5.605985
    34  H    4.994780   6.660161   7.354191   6.663278   4.976086
    35  H    3.196375   3.467264   3.844172   4.354302   3.621755
    36  H    4.760120   5.184055   4.279526   3.722300   5.519595
    37  H    6.087362   7.672414   7.563771   6.233379   6.465788
    38  S    3.443907   4.486705   5.940555   6.308445   3.057651
    39  C    6.391513   7.453189   6.530099   5.025307   7.107231
    40  H    6.426120   7.256268   6.004965   4.469585   7.250998
    41  H    7.267834   8.247564   7.385599   6.035477   7.918336
    42  H    6.706697   7.982664   7.046909   5.245100   7.426200
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387582   0.000000
    13  O    2.825155   1.256152   0.000000
    14  O    4.577694   1.242647   2.245836   0.000000
    15  C    2.132844   5.356522   4.886576   6.468830   0.000000
    16  C    3.119941   5.962940   5.733395   6.979984   1.340699
    17  C    4.471461   7.429446   7.135150   8.434243   2.404625
    18  C    5.503200   8.179601   7.969830   9.067639   3.552537
    19  C    5.043938   8.257669   7.836437   9.349177   2.954111
    20  C    6.754559   9.536898   9.272144  10.432845   4.710887
    21  H    5.517566   7.829224   7.736500   8.607432   3.825646
    22  C    6.389420   9.607039   9.161405  10.681503   4.281284
    23  H    4.666231   7.969509   7.486832   9.124209   2.770281
    24  C    7.140614  10.187427   9.813687  11.177206   5.011415
    25  H    7.591398  10.193962   9.982337  11.012364   5.621405
    26  H    7.005742  10.311192   9.799789  11.430177   4.971791
    27  H    8.197303  11.260032  10.866676  12.245218   6.067295
    28  C    3.599917   4.622298   4.736703   5.197792   3.472726
    29  C    3.626943   4.678091   4.995513   5.314347   3.452652
    30  C    4.364243   4.461514   5.114043   4.864107   4.639958
    31  C    4.967510   4.178615   4.985685   4.237283   5.581861
    32  C    4.953684   4.105531   4.718224   4.074823   5.609560
    33  C    4.297591   4.327890   4.578135   4.595225   4.652386
    34  H    3.544711   5.199120   5.061658   5.888927   2.968561
    35  H    4.828475   4.927402   5.665265   5.342750   5.064543
    36  H    5.775366   4.478843   5.470591   4.308154   6.536571
    37  H    4.722287   4.732113   4.797161   4.926802   5.073206
    38  S    3.836053   5.796881   5.953842   6.637392   2.882228
    39  C    6.093706   4.550309   5.229414   4.114063   6.957130
    40  H    6.532112   4.518998   5.401143   3.872811   7.571065
    41  H    6.949066   5.634047   6.263587   5.198729   7.587269
    42  H    5.979798   4.297466   4.807887   3.808681   6.998319
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499398   0.000000
    18  C    2.525471   1.399309   0.000000
    19  C    2.513338   1.397942   2.404308   0.000000
    20  C    3.802107   2.423440   1.389265   2.776479   0.000000
    21  H    2.732880   2.152968   1.084841   3.389742   2.144675
    22  C    3.796386   2.424869   2.778173   1.391368   2.404258
    23  H    2.706080   2.146882   3.386712   1.084474   3.860906
    24  C    4.305070   2.806216   2.412833   2.411824   1.392737
    25  H    4.667892   3.402359   2.144170   3.861387   1.084929
    26  H    4.658576   3.403423   3.863035   2.146270   3.390286
    27  H    5.389730   3.890919   3.395956   3.396115   2.153289
    28  C    3.162674   4.177593   4.257076   5.470999   5.565771
    29  C    2.852632   3.995666   4.210448   5.271385   5.573613
    30  C    4.100696   5.275769   5.472843   6.511253   6.806814
    31  C    5.219389   6.405648   6.513806   7.677196   7.831646
    32  C    5.415369   6.543327   6.570528   7.835861   7.852705
    33  C    4.518694   5.540340   5.541690   6.819538   6.792704
    34  H    2.739195   3.534464   3.588832   4.781831   4.835856
    35  H    4.431725   5.570422   5.835235   6.715779   7.132796
    36  H    6.171945   7.373413   7.489057   8.623462   8.795545
    37  H    5.089659   5.989819   5.924374   7.220474   7.081208
    38  S    1.805848   2.749823   3.182452   3.904915   4.501589
    39  C    6.865689   7.977081   7.951181   9.264675   9.189798
    40  H    7.480116   8.671860   8.717631   9.942544   9.992000
    41  H    7.375038   8.347209   8.139238   9.682563   9.293572
    42  H    7.098441   8.225484   8.270543   9.453766   9.499308
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862995   0.000000
    23  H    4.285498   2.150087   0.000000
    24  C    3.393075   1.390572   3.394083   0.000000
    25  H    2.462866   3.389584   4.945815   2.152058   0.000000
    26  H    4.947857   1.084926   2.471025   2.150718   4.290153
    27  H    4.287916   2.152199   4.291518   1.084705   2.482302
    28  C    3.565571   6.543904   5.807535   6.588889   5.957704
    29  C    3.580320   6.414518   5.538943   6.546813   6.038411
    30  C    4.788751   7.667780   6.709180   7.800947   7.209340
    31  C    5.730638   8.824563   7.884857   8.897752   8.145745
    32  C    5.750379   8.940754   8.092984   8.953254   8.114288
    33  C    4.768903   7.872939   7.132028   7.866142   7.077041
    34  H    3.015392   5.780170   5.184769   5.807376   5.263643
    35  H    5.234901   7.869888   6.853880   8.057356   7.565955
    36  H    6.699803   9.780870   8.794649   9.862860   9.088768
    37  H    5.176100   8.199906   7.560094   8.143209   7.310609
    38  S    2.897016   5.038955   4.176473   5.288265   5.134976
    39  C    7.095008  10.349894   9.517722  10.321299   9.378852
    40  H    7.874649  11.079248  10.132516  11.106553  10.211128
    41  H    7.202469  10.673771  10.042395  10.504031   9.355948
    42  H    7.478574  10.548754   9.657834  10.573774   9.727177
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482399   0.000000
    28  C    7.525843   7.593754   0.000000
    29  C    7.377354   7.580958   1.393626   0.000000
    30  C    8.611918   8.822102   2.405456   1.393850   0.000000
    31  C    9.789231   9.905650   2.773807   2.412341   1.389593
    32  C    9.921943   9.940280   2.429747   2.813490   2.426440
    33  C    8.852873   8.839959   1.388771   2.408905   2.769002
    34  H    6.754220   6.793545   1.084538   2.154113   3.392225
    35  H    8.769453   9.068083   3.392333   2.154439   1.084882
    36  H   10.733825  10.865985   3.859488   3.390103   2.139673
    37  H    9.164893   9.071601   2.138423   3.387196   3.854930
    38  S    5.955948   6.329864   2.798852   1.780998   2.720728
    39  C   11.332389  11.283714   3.807728   4.318128   3.809861
    40  H   12.047471  12.090478   4.573252   4.826427   4.033908
    41  H   11.692932  11.413178   4.237362   4.814622   4.361140
    42  H   11.497668  11.536236   4.086759   4.820216   4.516401
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394703   0.000000
    33  C    2.390849   1.396482   0.000000
    34  H    3.858291   3.406712   2.145433   0.000000
    35  H    2.144376   3.402683   3.853536   4.294841   0.000000
    36  H    1.085779   2.149510   3.379691   4.943986   2.454230
    37  H    3.378823   2.149963   1.086015   2.455453   4.939395
    38  S    4.027421   4.592567   4.078209   2.967772   2.835370
    39  C    2.528027   1.504658   2.523216   4.668105   4.671416
    40  H    2.654819   2.156008   3.411980   5.519018   4.707674
    41  H    3.131571   2.152683   2.963674   5.025955   5.215196
    42  H    3.344461   2.155416   2.734235   4.791457   5.434659
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283092   0.000000
    38  S    4.859508   4.936822   0.000000
    39  C    2.734773   2.723851   6.096991   0.000000
    40  H    2.423260   3.753348   6.565516   1.092299   0.000000
    41  H    3.303204   3.007351   6.558290   1.095314   1.767007
    42  H    3.646226   2.577118   6.585347   1.093107   1.771732
                   41         42
    41  H    0.000000
    42  H    1.763793   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.917036   -1.059948    3.057290
      2          6           0       -3.227119   -0.643965    2.846477
      3          6           0       -3.724104   -0.545944    1.553116
      4          6           0       -2.934547   -0.853282    0.444177
      5          6           0       -1.615220   -1.229105    0.685756
      6          6           0       -1.101978   -1.354180    1.970413
      7          1           0       -1.523281   -1.154066    4.063390
      8          1           0       -3.864736   -0.405971    3.691067
      9          1           0       -4.746643   -0.233467    1.374153
     10          1           0       -0.077499   -1.667733    2.127800
     11         53           0       -0.265233   -1.635175   -0.937223
     12          6           0       -3.554203   -0.824036   -0.958079
     13          8           0       -2.946125   -1.507114   -1.819220
     14          8           0       -4.596718   -0.163372   -1.102503
     15          6           0        1.786121   -1.118945   -0.664322
     16          6           0        2.266045   -0.186649    0.171124
     17          6           0        3.747480    0.036607    0.110273
     18          6           0        4.281382    1.324232   -0.012341
     19          6           0        4.626310   -1.049983    0.145213
     20          6           0        5.653120    1.515957   -0.120200
     21          1           0        3.615974    2.180793   -0.032704
     22          6           0        6.000491   -0.857479    0.042870
     23          1           0        4.225400   -2.050991    0.260703
     24          6           0        6.519185    0.425595   -0.092668
     25          1           0        6.047492    2.521037   -0.226769
     26          1           0        6.666322   -1.713397    0.076606
     27          1           0        7.590443    0.577357   -0.169869
     28          6           0        0.148983    1.939210   -0.829516
     29          6           0        0.119946    1.657098    0.534949
     30          6           0       -0.984841    2.048866    1.289125
     31          6           0       -2.045187    2.710654    0.681941
     32          6           0       -2.040632    2.982597   -0.685985
     33          6           0       -0.926708    2.582831   -1.427283
     34          1           0        0.999967    1.639013   -1.431123
     35          1           0       -1.032037    1.819005    2.348325
     36          1           0       -2.902239    2.998471    1.283221
     37          1           0       -0.897506    2.777607   -2.495290
     38         16           0        1.464593    0.869482    1.397236
     39          6           0       -3.190073    3.695094   -1.345629
     40          1           0       -4.087995    3.657258   -0.724806
     41          1           0       -2.947120    4.749202   -1.517509
     42          1           0       -3.424460    3.250997   -2.316568
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2624427           0.1131867           0.1011946
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.8306839829 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.7936938828 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.7882801452 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.19D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.98D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    1.000000   -0.000064   -0.000007   -0.000005 Ang=  -0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37935408.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.07D-14 for    276.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.34D-15 for    907    257.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.07D-14 for    137.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.52D-14 for   2969   2543.
 Error on total polarization charges =  0.06431
 SCF Done:  E(RwB97XD) =  -8316.25187808     A.U. after   10 cycles
            NFock= 10  Conv=0.63D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000863    0.000002843    0.000006767
      2        6           0.000001032    0.000003149    0.000006509
      3        6           0.000000663    0.000001944    0.000005077
      4        6          -0.000000111   -0.000003810    0.000002978
      5        6           0.000000126   -0.000001702    0.000005699
      6        6           0.000001877    0.000000163    0.000005095
      7        1           0.000001352    0.000005051    0.000007616
      8        1           0.000001096    0.000004722    0.000006575
      9        1           0.000000827    0.000000198    0.000004196
     10        1          -0.000000130    0.000000616    0.000006450
     11       53           0.000001022   -0.000002503    0.000003628
     12        6          -0.000000509   -0.000004575    0.000002831
     13        8           0.000001207   -0.000006030    0.000004076
     14        8           0.000001051   -0.000003842    0.000000902
     15        6          -0.000000319   -0.000005044    0.000002162
     16        6          -0.000000354    0.000002378   -0.000000372
     17        6           0.000000222   -0.000000729   -0.000000124
     18        6          -0.000000336    0.000000655   -0.000002641
     19        6          -0.000000042   -0.000001056    0.000001809
     20        6          -0.000000612    0.000001367   -0.000003738
     21        1          -0.000000801    0.000001613   -0.000004409
     22        6          -0.000000015   -0.000000479    0.000000637
     23        1           0.000000584   -0.000001834    0.000003914
     24        6          -0.000000224   -0.000000169   -0.000001648
     25        1          -0.000000823    0.000001988   -0.000005795
     26        1           0.000000322   -0.000001506    0.000002508
     27        1          -0.000000382    0.000000519   -0.000002511
     28        6          -0.000001360    0.000001603   -0.000004052
     29        6          -0.000000078    0.000002060   -0.000001521
     30        6          -0.000000075    0.000002746   -0.000001501
     31        6          -0.000000657    0.000003439   -0.000001732
     32        6          -0.000003916   -0.000001978   -0.000004783
     33        6           0.000000494   -0.000001105   -0.000004840
     34        1          -0.000000133   -0.000003717   -0.000004715
     35        1           0.000001277    0.000004942   -0.000000073
     36        1          -0.000000122    0.000003380   -0.000003083
     37        1          -0.000001220   -0.000003843   -0.000006971
     38       16           0.000000559    0.000001599    0.000002189
     39        6          -0.000000390   -0.000000205   -0.000005232
     40        1           0.000000277    0.000000169   -0.000006469
     41        1          -0.000001011    0.000001118   -0.000008368
     42        1          -0.000001230   -0.000004136   -0.000007039
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008368 RMS     0.000003096

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000008220 RMS     0.000001500
 Search for a local minimum.
 Step number  95 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70   71
                                                     72   73   74   75   76
                                                     77   78   79   80   81
                                                     82   83   84   85   86
                                                     87   88   89   90   91
                                                     92   93   94   95
 DE=  1.05D-07 DEPred=-2.30D-09 R=-4.57D+01
 Trust test=-4.57D+01 RLast= 2.50D-03 DXMaxT set to 5.00D-02
 ITU= -1 -1  0  1 -1  1 -1 -1  0  1  0 -1  1  1  1 -1  1 -1  1 -1
 ITU= -1  1  1 -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1 -1
 ITU=  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1  0
 ITU= -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1 -1
 ITU=  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00018   0.00411   0.00476   0.00680   0.01224
     Eigenvalues ---    0.01529   0.01598   0.01693   0.01729   0.01739
     Eigenvalues ---    0.01771   0.01833   0.01872   0.01907   0.02126
     Eigenvalues ---    0.02197   0.02287   0.02315   0.02396   0.02435
     Eigenvalues ---    0.02479   0.02547   0.02574   0.02592   0.02693
     Eigenvalues ---    0.02727   0.02758   0.02812   0.02904   0.02916
     Eigenvalues ---    0.02963   0.03049   0.03207   0.04919   0.05706
     Eigenvalues ---    0.05771   0.07119   0.10558   0.10699   0.10852
     Eigenvalues ---    0.11138   0.11190   0.11343   0.11550   0.11650
     Eigenvalues ---    0.11738   0.12023   0.12158   0.12231   0.12263
     Eigenvalues ---    0.12405   0.12477   0.12584   0.12940   0.14167
     Eigenvalues ---    0.14455   0.15095   0.15858   0.17037   0.18608
     Eigenvalues ---    0.18740   0.18835   0.19140   0.19240   0.19347
     Eigenvalues ---    0.19386   0.19497   0.19530   0.20038   0.20828
     Eigenvalues ---    0.21261   0.21655   0.22260   0.24399   0.26160
     Eigenvalues ---    0.26984   0.28420   0.29369   0.31219   0.31762
     Eigenvalues ---    0.32924   0.33597   0.34202   0.34316   0.34819
     Eigenvalues ---    0.35813   0.36020   0.36066   0.36107   0.36114
     Eigenvalues ---    0.36133   0.36253   0.36272   0.36304   0.36456
     Eigenvalues ---    0.36460   0.36625   0.37031   0.38892   0.40924
     Eigenvalues ---    0.42267   0.42362   0.42518   0.42615   0.43103
     Eigenvalues ---    0.46559   0.47465   0.47785   0.47875   0.48036
     Eigenvalues ---    0.48181   0.50745   0.51708   0.51830   0.52402
     Eigenvalues ---    0.55371   0.56312   0.78273   0.83155   2.43719
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    95   94   93   92   91   90   89   88   87   86
 RFO step:  Lambda=-7.77270175D-10.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 DIIS inversion failure, remove point   4.
 DIIS inversion failure, remove point   3.
 RFO-DIIS uses    2 points instead of   10
 EnCoef did    54 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.00023    0.12089    0.00021    0.00000    0.00000
                  En-DIIS coefs:    0.06710    0.32508    0.00320    0.48328    0.00000
 Iteration  1 RMS(Cart)=  0.02380691 RMS(Int)=  0.00069728
 Iteration  2 RMS(Cart)=  0.00072467 RMS(Int)=  0.00000130
 Iteration  3 RMS(Cart)=  0.00000080 RMS(Int)=  0.00000115
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62788   0.00000   0.00004   0.00000   0.00004   2.62791
    R2        2.62678   0.00000  -0.00001   0.00000  -0.00001   2.62678
    R3        2.04941  -0.00000   0.00001   0.00000   0.00001   2.04941
    R4        2.62487   0.00000  -0.00001   0.00000  -0.00001   2.62486
    R5        2.04975  -0.00000   0.00002   0.00000   0.00002   2.04977
    R6        2.63724  -0.00000   0.00008   0.00000   0.00008   2.63732
    R7        2.04864  -0.00000   0.00003   0.00000   0.00003   2.04867
    R8        2.63224  -0.00000  -0.00001   0.00000  -0.00001   2.63223
    R9        2.89760  -0.00000   0.00005   0.00000   0.00005   2.89766
   R10        2.62489  -0.00000   0.00001   0.00000   0.00001   2.62490
   R11        4.06244   0.00000  -0.00056   0.00000  -0.00056   4.06187
   R12        2.04636  -0.00000  -0.00005   0.00000  -0.00005   2.04630
   R13        4.03049  -0.00000  -0.00074   0.00000  -0.00074   4.02975
   R14        2.37378  -0.00000  -0.00004   0.00000  -0.00004   2.37375
   R15        2.34826  -0.00000   0.00008   0.00000   0.00008   2.34834
   R16        2.53355  -0.00000  -0.00023   0.00000  -0.00023   2.53332
   R17        2.83345  -0.00000   0.00010   0.00000   0.00010   2.83355
   R18        3.41256  -0.00000  -0.00038   0.00000  -0.00038   3.41217
   R19        2.64431  -0.00000  -0.00006   0.00000  -0.00006   2.64426
   R20        2.64173  -0.00000  -0.00017   0.00000  -0.00017   2.64156
   R21        2.62533  -0.00000  -0.00006   0.00000  -0.00006   2.62527
   R22        2.05005   0.00000   0.00005   0.00000   0.00005   2.05010
   R23        2.62930  -0.00000   0.00008   0.00000   0.00008   2.62939
   R24        2.04936  -0.00000   0.00002   0.00000   0.00002   2.04938
   R25        2.63189   0.00000   0.00008   0.00000   0.00008   2.63197
   R26        2.05022  -0.00000  -0.00001   0.00000  -0.00001   2.05021
   R27        2.62780  -0.00000  -0.00005   0.00000  -0.00005   2.62775
   R28        2.05021  -0.00000  -0.00000   0.00000  -0.00000   2.05021
   R29        2.04980  -0.00000   0.00000   0.00000   0.00000   2.04980
   R30        2.63357   0.00000  -0.00075   0.00000  -0.00075   2.63283
   R31        2.62440  -0.00000   0.00077   0.00000   0.00077   2.62517
   R32        2.04948   0.00000   0.00001   0.00000   0.00001   2.04949
   R33        2.63399  -0.00000   0.00075   0.00000   0.00075   2.63475
   R34        3.36560   0.00000  -0.00016   0.00000  -0.00016   3.36544
   R35        2.62595   0.00000  -0.00078   0.00000  -0.00078   2.62517
   R36        2.05013  -0.00000  -0.00003   0.00000  -0.00003   2.05010
   R37        2.63561   0.00000   0.00070   0.00000   0.00070   2.63631
   R38        2.05182  -0.00000   0.00004   0.00000   0.00004   2.05186
   R39        2.63897   0.00000  -0.00080   0.00000  -0.00080   2.63816
   R40        2.84339  -0.00000   0.00001   0.00000   0.00001   2.84340
   R41        2.05227   0.00000  -0.00008   0.00000  -0.00008   2.05219
   R42        2.06415  -0.00000   0.00013   0.00000   0.00013   2.06427
   R43        2.06984   0.00000   0.00045   0.00000   0.00045   2.07029
   R44        2.06567   0.00000  -0.00058   0.00000  -0.00058   2.06509
    A1        2.09115   0.00000   0.00000   0.00000   0.00001   2.09115
    A2        2.10441   0.00000  -0.00004   0.00000  -0.00004   2.10437
    A3        2.08762  -0.00000   0.00004   0.00000   0.00004   2.08766
    A4        2.09364   0.00000  -0.00001   0.00000  -0.00001   2.09362
    A5        2.09600   0.00000  -0.00003   0.00000  -0.00003   2.09597
    A6        2.09349  -0.00000   0.00004   0.00000   0.00004   2.09353
    A7        2.11990  -0.00000  -0.00001   0.00000  -0.00001   2.11989
    A8        2.10776   0.00000  -0.00004   0.00000  -0.00004   2.10773
    A9        2.05549   0.00000   0.00005   0.00000   0.00005   2.05555
   A10        2.04595   0.00000   0.00003   0.00000   0.00003   2.04598
   A11        2.08730   0.00000  -0.00001   0.00000  -0.00001   2.08730
   A12        2.14900  -0.00000  -0.00012   0.00000  -0.00012   2.14888
   A13        2.13492   0.00000  -0.00003   0.00000  -0.00003   2.13488
   A14        2.11160  -0.00000  -0.00007   0.00000  -0.00007   2.11153
   A15        2.03666   0.00000   0.00010   0.00000   0.00010   2.03675
   A16        2.07995  -0.00000   0.00002   0.00000   0.00002   2.07997
   A17        2.09715   0.00000   0.00006   0.00000   0.00006   2.09720
   A18        2.10605   0.00000  -0.00008   0.00000  -0.00008   2.10597
   A19        2.05067   0.00000   0.00096   0.00000   0.00096   2.05162
   A20        2.00527  -0.00000  -0.00012   0.00000  -0.00012   2.00515
   A21        2.04369   0.00000  -0.00003   0.00000  -0.00003   2.04366
   A22        2.23388   0.00000   0.00014   0.00000   0.00014   2.23402
   A23        2.20474  -0.00000   0.00182   0.00000   0.00182   2.20657
   A24        2.01742   0.00000  -0.00058   0.00000  -0.00058   2.01684
   A25        2.30623  -0.00000   0.00120   0.00000   0.00120   2.30743
   A26        1.95948   0.00000  -0.00062   0.00000  -0.00062   1.95885
   A27        2.11478  -0.00000  -0.00033   0.00000  -0.00033   2.11444
   A28        2.09946   0.00000   0.00007   0.00000   0.00007   2.09953
   A29        2.06868   0.00000   0.00026   0.00000   0.00026   2.06894
   A30        2.10659  -0.00000  -0.00012   0.00000  -0.00012   2.10647
   A31        2.08768  -0.00000  -0.00009   0.00000  -0.00009   2.08758
   A32        2.08887   0.00000   0.00022   0.00000   0.00022   2.08909
   A33        2.10774  -0.00000  -0.00013   0.00000  -0.00013   2.10761
   A34        2.08026   0.00000  -0.00005   0.00000  -0.00005   2.08021
   A35        2.09515   0.00000   0.00019   0.00000   0.00019   2.09534
   A36        2.09951  -0.00000  -0.00005   0.00000  -0.00005   2.09946
   A37        2.08793   0.00000   0.00009   0.00000   0.00009   2.08801
   A38        2.09575   0.00000  -0.00004   0.00000  -0.00004   2.09571
   A39        2.09813  -0.00000  -0.00005   0.00000  -0.00005   2.09808
   A40        2.08828   0.00000   0.00008   0.00000   0.00008   2.08835
   A41        2.09675  -0.00000  -0.00002   0.00000  -0.00002   2.09673
   A42        2.08558   0.00000   0.00010   0.00000   0.00010   2.08568
   A43        2.09809  -0.00000  -0.00006   0.00000  -0.00006   2.09803
   A44        2.09950  -0.00000  -0.00004   0.00000  -0.00004   2.09946
   A45        2.09336  -0.00000   0.00000   0.00000   0.00000   2.09336
   A46        2.09835  -0.00000  -0.00001   0.00000  -0.00001   2.09834
   A47        2.09125   0.00000  -0.00001   0.00000  -0.00001   2.09124
   A48        2.08216   0.00000  -0.00005   0.00000  -0.00005   2.08211
   A49        2.15055   0.00000   0.00101   0.00000   0.00101   2.15157
   A50        2.04964  -0.00000  -0.00091   0.00000  -0.00091   2.04873
   A51        2.09700   0.00000  -0.00000   0.00000  -0.00000   2.09699
   A52        2.09809  -0.00000  -0.00005   0.00000  -0.00005   2.09804
   A53        2.08785   0.00000   0.00004   0.00000   0.00004   2.08789
   A54        2.11639  -0.00000   0.00007   0.00000   0.00007   2.11646
   A55        2.07898   0.00000   0.00002   0.00000   0.00002   2.07900
   A56        2.08752   0.00000  -0.00010   0.00000  -0.00010   2.08743
   A57        2.05718   0.00000  -0.00007   0.00000  -0.00007   2.05711
   A58        2.11744   0.00000  -0.00130   0.00000  -0.00129   2.11614
   A59        2.10853  -0.00000   0.00131   0.00000   0.00131   2.10984
   A60        2.12002   0.00000   0.00005   0.00000   0.00005   2.12007
   A61        2.07783  -0.00000  -0.00017   0.00000  -0.00017   2.07766
   A62        2.08534  -0.00000   0.00012   0.00000   0.00012   2.08546
   A63        1.83898  -0.00001   0.00114   0.00000   0.00114   1.84013
   A64        1.94165  -0.00000   0.00012   0.00000   0.00012   1.94177
   A65        1.93378   0.00000  -0.00101   0.00000  -0.00101   1.93277
   A66        1.93995  -0.00000   0.00106   0.00000   0.00106   1.94101
   A67        1.88059   0.00000  -0.00205   0.00000  -0.00205   1.87855
   A68        1.89073  -0.00000   0.00127   0.00000   0.00127   1.89200
   A69        1.87461   0.00000   0.00057   0.00000   0.00057   1.87518
    D1        0.01936   0.00000   0.00037   0.00000   0.00037   0.01973
    D2       -3.13350   0.00000  -0.00001   0.00000  -0.00001  -3.13351
    D3       -3.12578   0.00000   0.00032   0.00000   0.00032  -3.12546
    D4        0.00454   0.00000  -0.00006   0.00000  -0.00006   0.00448
    D5       -0.00229  -0.00000  -0.00002   0.00000  -0.00002  -0.00232
    D6        3.12944   0.00000   0.00028   0.00000   0.00028   3.12972
    D7       -3.14037  -0.00000   0.00002   0.00000   0.00002  -3.14035
    D8       -0.00864   0.00000   0.00033   0.00000   0.00033  -0.00831
    D9       -0.00340   0.00000  -0.00059   0.00000  -0.00059  -0.00399
   D10        3.12987   0.00000  -0.00040   0.00000  -0.00040   3.12948
   D11       -3.13374   0.00000  -0.00021   0.00000  -0.00021  -3.13395
   D12       -0.00047   0.00000  -0.00002   0.00000  -0.00002  -0.00049
   D13       -0.02868  -0.00000   0.00044   0.00000   0.00044  -0.02824
   D14        3.06803   0.00000  -0.00188   0.00000  -0.00188   3.06616
   D15        3.12099  -0.00000   0.00026   0.00000   0.00026   3.12125
   D16       -0.06548   0.00000  -0.00206   0.00000  -0.00206  -0.06754
   D17        0.04661   0.00000  -0.00009   0.00000  -0.00009   0.04652
   D18       -3.08890   0.00000   0.00094   0.00000   0.00094  -3.08796
   D19       -3.04838  -0.00000   0.00231   0.00000   0.00231  -3.04607
   D20        0.09930  -0.00000   0.00335   0.00000   0.00335   0.10264
   D21       -2.75481  -0.00000   0.00358   0.00000   0.00358  -2.75123
   D22        0.36071   0.00000   0.00325   0.00000   0.00325   0.36396
   D23        0.33913  -0.00000   0.00112   0.00000   0.00112   0.34025
   D24       -2.82854   0.00000   0.00079   0.00000   0.00079  -2.82775
   D25       -0.03177   0.00000  -0.00011   0.00000  -0.00011  -0.03188
   D26        3.11974  -0.00000  -0.00042   0.00000  -0.00042   3.11932
   D27        3.10399   0.00000  -0.00110   0.00000  -0.00110   3.10289
   D28       -0.02769  -0.00000  -0.00141   0.00000  -0.00141  -0.02910
   D29        2.54755  -0.00001  -0.00339   0.00000  -0.00339   2.54416
   D30       -0.58829  -0.00001  -0.00241   0.00000  -0.00241  -0.59070
   D31       -0.42721  -0.00001   0.00742   0.00000   0.00742  -0.41979
   D32       -3.07971   0.00000  -0.00073   0.00000  -0.00073  -3.08044
   D33        0.07388   0.00000  -0.00048   0.00000  -0.00048   0.07340
   D34        2.27276  -0.00000  -0.00689   0.00000  -0.00689   2.26587
   D35       -0.84355  -0.00000  -0.00674   0.00000  -0.00674  -0.85029
   D36       -0.87845   0.00000  -0.00707   0.00000  -0.00707  -0.88552
   D37        2.28843   0.00000  -0.00692   0.00000  -0.00692   2.28151
   D38       -0.90401   0.00001   0.00175   0.00000   0.00175  -0.90226
   D39        2.24928   0.00001   0.00200   0.00000   0.00200   2.25127
   D40       -3.09758  -0.00000   0.00016   0.00000   0.00016  -3.09742
   D41        0.03392  -0.00000   0.00001   0.00000   0.00001   0.03393
   D42        0.01917  -0.00000   0.00001   0.00000   0.00001   0.01918
   D43       -3.13252  -0.00000  -0.00014   0.00000  -0.00014  -3.13266
   D44        3.10257   0.00000   0.00011   0.00000   0.00011   3.10268
   D45       -0.04661   0.00000   0.00056   0.00000   0.00056  -0.04605
   D46       -0.01440   0.00000   0.00026   0.00000   0.00026  -0.01414
   D47        3.11961   0.00000   0.00071   0.00000   0.00071   3.12031
   D48       -0.01250  -0.00000  -0.00019   0.00000  -0.00019  -0.01269
   D49        3.12849   0.00000  -0.00014   0.00000  -0.00014   3.12836
   D50        3.13919   0.00000  -0.00003   0.00000  -0.00003   3.13916
   D51       -0.00300   0.00000   0.00002   0.00000   0.00002  -0.00298
   D52        0.00293   0.00000  -0.00036   0.00000  -0.00036   0.00257
   D53        3.13679  -0.00000  -0.00000   0.00000  -0.00000   3.13679
   D54       -3.13101   0.00000  -0.00081   0.00000  -0.00081  -3.13182
   D55        0.00285  -0.00000  -0.00045   0.00000  -0.00045   0.00239
   D56        0.00067   0.00000   0.00010   0.00000   0.00010   0.00077
   D57       -3.13396   0.00000  -0.00003   0.00000  -0.00003  -3.13399
   D58       -3.14032   0.00000   0.00004   0.00000   0.00004  -3.14028
   D59        0.00823  -0.00000  -0.00009   0.00000  -0.00009   0.00815
   D60        0.00408  -0.00000   0.00018   0.00000   0.00018   0.00426
   D61        3.13871  -0.00000   0.00031   0.00000   0.00031   3.13901
   D62       -3.12974  -0.00000  -0.00018   0.00000  -0.00018  -3.12992
   D63        0.00488   0.00000  -0.00005   0.00000  -0.00005   0.00483
   D64       -0.02004  -0.00000  -0.00035   0.00000  -0.00035  -0.02039
   D65       -3.11669  -0.00000  -0.00184   0.00000  -0.00184  -3.11853
   D66       -3.13885   0.00000   0.00038   0.00000   0.00038  -3.13847
   D67        0.04768  -0.00000  -0.00111   0.00000  -0.00111   0.04658
   D68        0.02108   0.00000   0.00040   0.00000   0.00040   0.02148
   D69       -3.12019   0.00000   0.00094   0.00000   0.00094  -3.11924
   D70        3.13998  -0.00000  -0.00032   0.00000  -0.00032   3.13966
   D71       -0.00129  -0.00000   0.00022   0.00000   0.00022  -0.00107
   D72        0.00268   0.00000   0.00044   0.00000   0.00044   0.00312
   D73        3.11983  -0.00000   0.00017   0.00000   0.00017   3.12000
   D74        3.10191   0.00000   0.00189   0.00000   0.00189   3.10380
   D75       -0.06413   0.00000   0.00162   0.00000   0.00162  -0.06251
   D76       -0.51821   0.00000   0.00963   0.00000   0.00963  -0.50858
   D77        2.66754   0.00000   0.00815   0.00000   0.00815   2.67570
   D78        0.01434   0.00000  -0.00058   0.00000  -0.00058   0.01376
   D79        3.12991  -0.00000  -0.00076   0.00000  -0.00075   3.12916
   D80       -3.10295   0.00000  -0.00031   0.00000  -0.00031  -3.10327
   D81        0.01262  -0.00000  -0.00049   0.00000  -0.00049   0.01213
   D82       -0.01346  -0.00000   0.00061   0.00000   0.00061  -0.01285
   D83        3.13805  -0.00000   0.00484   0.00000   0.00485  -3.14028
   D84       -3.12891   0.00000   0.00078   0.00000   0.00078  -3.12812
   D85        0.02261   0.00000   0.00502   0.00000   0.00502   0.02763
   D86       -0.00427   0.00000  -0.00052   0.00000  -0.00052  -0.00479
   D87        3.13700  -0.00000  -0.00106   0.00000  -0.00107   3.13593
   D88        3.12746   0.00000  -0.00477   0.00000  -0.00476   3.12269
   D89       -0.01446  -0.00000  -0.00531   0.00000  -0.00530  -0.01977
   D90       -0.32202  -0.00000  -0.08989   0.00000  -0.08989  -0.41191
   D91        1.76959   0.00000  -0.09306   0.00000  -0.09306   1.67653
   D92       -2.43063   0.00000  -0.09232   0.00000  -0.09232  -2.52294
   D93        2.82979  -0.00000  -0.08552   0.00000  -0.08552   2.74427
   D94       -1.36179   0.00000  -0.08868   0.00000  -0.08868  -1.45047
   D95        0.72118   0.00000  -0.08794   0.00000  -0.08794   0.63324
         Item               Value     Threshold  Converged?
 Maximum Force            0.000008     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.170885     0.001800     NO 
 RMS     Displacement     0.023820     0.001200     NO 
 Predicted change in Energy=-5.645772D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.464889   -2.857193    2.222753
      2          6           0       -2.813484   -2.526208    2.297577
      3          6           0       -3.430897   -1.886511    1.230360
      4          6           0       -2.726023   -1.557903    0.071529
      5          6           0       -1.368127   -1.866906    0.042399
      6          6           0       -0.733658   -2.525021    1.088228
      7          1           0       -0.976406   -3.370049    3.044038
      8          1           0       -3.386536   -2.776578    3.183849
      9          1           0       -4.484073   -1.632498    1.270181
     10          1           0        0.319377   -2.770246    1.028551
     11         53           0       -0.146234   -1.326318   -1.641312
     12          6           0       -3.471002   -0.942508   -1.119071
     13          8           0       -2.900008   -1.081917   -2.229207
     14          8           0       -4.563608   -0.399348   -0.883564
     15          6           0        1.880437   -0.786247   -1.256238
     16          6           0        2.372893   -0.313878   -0.102331
     17          6           0        3.823465    0.065177   -0.125054
     18          6           0        4.253887    1.309568    0.348455
     19          6           0        4.773871   -0.814091   -0.651939
     20          6           0        5.593078    1.671679    0.274939
     21          1           0        3.532178    2.002074    0.768585
     22          6           0        6.116078   -0.453717   -0.720061
     23          1           0        4.454765   -1.789101   -1.003554
     24          6           0        6.530576    0.791126   -0.259435
     25          1           0        5.906013    2.645746    0.635948
     26          1           0        6.839264   -1.151871   -1.128284
     27          1           0        7.576956    1.072456   -0.309724
     28          6           0        0.022004    1.786846    0.143309
     29          6           0        0.150675    0.901968    1.211734
     30          6           0       -0.895222    0.778952    2.125459
     31          6           0       -2.052929    1.530030    1.966039
     32          6           0       -2.205616    2.405586    0.890715
     33          6           0       -1.149446    2.516441   -0.015480
     34          1           0        0.825024    1.892342   -0.577984
     35          1           0       -0.819006    0.079812    2.951492
     36          1           0       -2.861661    1.412438    2.680939
     37          1           0       -1.242217    3.186312   -0.865190
     38         16           0        1.623358   -0.051075    1.519239
     39          6           0       -3.459066    3.220149    0.719360
     40          1           0       -4.305904    2.755933    1.229884
     41          1           0       -3.329344    4.224379    1.137600
     42          1           0       -3.714185    3.335729   -0.336939
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390632   0.000000
     3  C    2.406710   1.389015   0.000000
     4  C    2.811828   2.429106   1.395607   0.000000
     5  C    2.396659   2.758544   2.380473   1.392915   0.000000
     6  C    1.390030   2.405868   2.775426   2.436905   1.389037
     7  H    1.084503   2.155024   3.393352   3.896260   3.379752
     8  H    2.150100   1.084689   2.147162   3.407049   3.843200
     9  H    3.394516   2.155256   1.084107   2.129101   3.357307
    10  H    2.148786   3.388923   3.858272   3.414692   2.153181
    11  I    4.360439   4.905997   4.398787   3.105280   2.149452
    12  C    4.342614   3.822816   2.532307   1.533374   2.574026
    13  O    5.003111   4.752393   3.591353   2.355891   2.850099
    14  O    5.029142   4.207865   2.821944   2.373009   3.636239
    15  C    5.251990   6.139215   5.966910   4.855707   3.661618
    16  C    5.157813   6.128007   6.158995   5.251358   4.053156
    17  C    6.482216   7.525524   7.633610   6.750468   5.541986
    18  C    7.319787   8.274055   8.369503   7.551041   6.464573
    19  C    7.166606   8.318591   8.485950   7.571332   6.270141
    20  C    8.609272   9.611640   9.747085   8.926310   7.812429
    21  H    7.120236   7.944217   7.988663   7.233560   6.285645
    22  C    8.479853   9.650826   9.848947   8.945869   7.654526
    23  H    6.825847   8.016748   8.196556   7.264501   5.916599
    24  C    9.132302  10.239847  10.422100   9.555736   8.339409
    25  H    9.334372  10.273255  10.395796   9.617759   8.580761
    26  H    9.115729  10.334451  10.563100   9.648788   8.321240
    27  H   10.178926  11.300869  11.502180  10.640277   9.422226
    28  C    5.301135   5.593147   5.157301   4.329451   3.910569
    29  C    4.214677   4.660224   4.539121   3.953027   3.367606
    30  C    3.681784   3.825367   3.786230   3.609895   3.400491
    31  C    4.433894   4.140221   3.756697   3.684773   3.963397
    32  C    5.479037   5.164432   4.476468   4.080580   4.435675
    33  C    5.829677   5.792026   5.113034   4.369604   4.389180
    34  H    5.970420   6.405559   5.971825   4.993595   4.396218
    35  H    3.094225   3.346176   3.694685   3.822697   3.543172
    36  H    4.515601   3.957552   3.648461   3.956051   4.466165
    37  H    6.790356   6.716016   5.908907   5.058330   5.135619
    38  S    4.231607   5.139812   5.384958   4.825299   3.798326
    39  C    6.570466   5.994011   5.132241   4.877173   5.541519
    40  H    6.369014   5.591807   4.724185   4.737825   5.604578
    41  H    7.402865   6.868922   6.112438   5.910608   6.492272
    42  H    7.068496   6.489549   5.459713   5.009086   5.719728
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144340   0.000000
     8  H    3.390083   2.486058   0.000000
     9  H    3.859444   4.297602   2.485081   0.000000
    10  H    1.082857   2.470021   4.287089   4.942265   0.000000
    11  I    3.038477   5.178661   5.990408   5.233296   3.070813
    12  C    3.856108   5.426550   4.678255   2.685316   4.724392
    13  O    4.216751   6.061593   5.692957   3.880479   4.881381
    14  O    4.803641   6.092549   4.855983   2.483064   5.755075
    15  C    3.918335   5.773210   7.170550   6.899704   3.404912
    16  C    3.994652   5.518842   7.073534   7.116216   3.395522
    17  C    5.380386   6.699454   8.426655   8.593251   4.652855
    18  C    6.334583   7.518041   9.116584   9.265920   5.708571
    19  C    6.023981   7.297866   9.228048   9.490725   5.147146
    20  C    7.635531   8.731841  10.434664  10.651623   6.936177
    21  H    6.228492   7.373243   8.748577   8.816008   5.758881
    22  C    7.380995   8.542643  10.532609  10.849598   6.482723
    23  H    5.642417   6.955575   8.944018   9.224815   4.711002
    24  C    8.098279   9.196906  11.087552  11.381395   7.274701
    25  H    8.427730   9.452851  11.056440  11.254311   7.790868
    26  H    8.009221   9.133087  11.216110  11.584541   7.055495
    27  H    9.163100  10.205075  12.133352  12.461191   8.320444
    28  C    4.478402   6.000384   6.456613   5.767710   4.651792
    29  C    3.541406   4.783073   5.471087   5.282786   3.680648
    30  C    3.466725   4.250246   4.468626   4.407543   3.908358
    31  C    4.353672   5.131448   4.669950   4.049230   4.999909
    32  C    5.149423   6.285358   5.788597   4.652041   5.760540
    33  C    5.177585   6.636366   6.576954   5.475980   5.585382
    34  H    4.971805   6.637541   7.327171   6.635264   4.957455
    35  H    3.203778   3.454690   3.847748   4.380814   3.621664
    36  H    4.750653   5.153466   4.251619   3.727478   5.508559
    37  H    6.057541   7.637971   7.519899   6.187922   6.442470
    38  S    3.444083   4.483232   5.941240   6.313766   3.055328
    39  C    6.369528   7.416094   6.483803   4.990214   7.089221
    40  H    6.377262   7.204469   5.939015   4.392232   7.209189
    41  H    7.231488   8.175950   7.294094   5.971096   7.889856
    42  H    6.727780   7.993366   7.061415   5.278148   7.444267
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387349   0.000000
    13  O    2.826415   1.256134   0.000000
    14  O    4.576751   1.242688   2.245934   0.000000
    15  C    2.132452   5.355477   4.887406   6.466397   0.000000
    16  C    3.120817   5.964901   5.737332   6.980879   1.340578
    17  C    4.471443   7.430528   7.137813   8.434104   2.404133
    18  C    5.501648   8.179205   7.971308   9.065676   3.549753
    19  C    5.044667   8.259094   7.838873   9.349555   2.955996
    20  C    6.752756   9.535974   9.272840  10.430223   4.708462
    21  H    5.515117   7.828048   7.737621   8.604544   3.821373
    22  C    6.389576   9.607821   9.163076  10.681076   4.282373
    23  H    4.667986   7.971691   7.489661   9.125616   2.774299
    24  C    7.139534  10.187052   9.814490  11.175316   5.010541
    25  H    7.588999  10.192354   9.982515  11.008837   5.618204
    26  H    7.006484  10.312396   9.801548  11.430296   4.973934
    27  H    8.196030  11.259329  10.867038  12.242908   6.066382
    28  C    3.592348   4.609129   4.732524   5.182832   3.468906
    29  C    3.632256   4.685220   5.008248   5.320542   3.454422
    30  C    4.379693   4.486094   5.142481   4.888728   4.646505
    31  C    4.980682   4.200271   5.013971   4.259842   5.587448
    32  C    4.957754   4.104896   4.730621   4.071345   5.611866
    33  C    4.291452   4.309509   4.573099   4.572953   4.650528
    34  H    3.526156   5.175422   5.044662   5.863666   2.957830
    35  H    4.850121   4.964646   5.702616   5.381385   5.073662
    36  H    5.792770   4.511889   5.507523   4.345673   6.543934
    37  H    4.708225   4.698840   4.777719   4.887631   5.068048
    38  S    3.840154   5.805845   5.964422   6.646300   2.882679
    39  C    6.100655   4.550570   5.245414   4.109762   6.961644
    40  H    6.497029   4.460170   5.354526   3.806425   7.549745
    41  H    6.976015   5.639978   6.298929   5.194937   7.614371
    42  H    6.013846   4.355936   4.874337   3.869253   7.009678
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499452   0.000000
    18  C    2.525257   1.399280   0.000000
    19  C    2.513360   1.397852   2.404392   0.000000
    20  C    3.801889   2.423299   1.389231   2.776555   0.000000
    21  H    2.732410   2.152907   1.084867   3.389760   2.144798
    22  C    3.796390   2.424739   2.778247   1.391413   2.404342
    23  H    2.706045   2.146776   3.386743   1.084484   3.860997
    24  C    4.304886   2.805978   2.412804   2.411803   1.392778
    25  H    4.667694   3.402275   2.144189   3.861460   1.084926
    26  H    4.658678   3.403339   3.863109   2.146357   3.390346
    27  H    5.389545   3.890682   3.395910   3.396094   2.153292
    28  C    3.162287   4.181779   4.263651   5.475175   5.573819
    29  C    2.853647   3.997075   4.212806   5.271819   5.575822
    30  C    4.103401   5.276390   5.472899   6.510787   6.805838
    31  C    5.221690   6.407064   6.514684   7.678145   7.832069
    32  C    5.417044   6.546688   6.574229   7.839601   7.857318
    33  C    4.519415   5.545317   5.548423   6.825189   6.801441
    34  H    2.736704   3.540385   3.599308   4.787864   4.848764
    35  H    4.434979   5.569370   5.832867   6.712976   7.128310
    36  H    6.174732   7.374254   7.488798   8.623622   8.794240
    37  H    5.089431   5.995867   5.933150   7.227864   7.093326
    38  S    1.805645   2.749124   3.184614   3.901530   4.502759
    39  C    6.868498   7.981362   7.954718   9.270211   9.194378
    40  H    7.470265   8.669640   8.725761   9.936228  10.003868
    41  H    7.392476   8.369942   8.162369   9.708281   9.320412
    42  H    7.101210   8.219342   8.250168   9.453429   9.474630
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863096   0.000000
    23  H    4.285399   2.150251   0.000000
    24  C    3.393171   1.390546   3.394153   0.000000
    25  H    2.463128   3.389626   4.945903   2.152070   0.000000
    26  H    4.947958   1.084925   2.471326   2.150680   4.290148
    27  H    4.288026   2.152149   4.291617   1.084705   2.482254
    28  C    3.571921   6.550059   5.809653   6.596603   5.966739
    29  C    3.583459   6.415274   5.538461   6.548264   6.041209
    30  C    4.789469   7.666472   6.708799   7.799381   7.208354
    31  C    5.731504   8.825138   7.885759   8.898048   8.146087
    32  C    5.753262   8.945435   8.095946   8.958258   8.119182
    33  C    4.774613   7.880743   7.135907   7.875212   7.086648
    34  H    3.025553   5.789596   5.187403   5.819577   5.278040
    35  H    5.233830   7.865134   6.851853   8.051855   7.561193
    36  H    6.699698   9.780037   8.795194   9.861336   9.087087
    37  H    5.183289   8.210687   7.565017   8.155990   7.324127
    38  S    2.902154   5.035982   4.171580   5.287132   5.137527
    39  C    7.096733  10.356283   9.523116  10.327204   9.383049
    40  H    7.887752  11.077989  10.119036  11.113407  10.229768
    41  H    7.221862  10.702872  10.066719  10.533610   9.382727
    42  H    7.450543  10.542331   9.666437  10.556332   9.693854
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482309   0.000000
    28  C    7.531802   7.602164   0.000000
    29  C    7.377747   7.582449   1.393232   0.000000
    30  C    8.610296   8.820094   2.405425   1.394248   0.000000
    31  C    9.789715   9.905713   2.773742   2.412324   1.389179
    32  C    9.926818   9.945703   2.429762   2.813544   2.426451
    33  C    8.860831   8.849958   1.389179   2.408919   2.768956
    34  H    6.763220   6.806817   1.084544   2.153759   3.392269
    35  H    8.764172   9.061624   3.392219   2.154758   1.084867
    36  H   10.732838  10.863902   3.859439   3.390179   2.139333
    37  H    9.176022   9.085964   2.138652   3.387032   3.854837
    38  S    5.952041   6.328724   2.799191   1.780912   2.720238
    39  C   11.339486  11.290056   3.808417   4.318174   3.809180
    40  H   12.043531  12.099869   4.566241   4.826863   4.042679
    41  H   11.723433  11.444507   4.261656   4.811906   4.332641
    42  H   11.495219  11.515772   4.072933   4.822730   4.532887
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.395075   0.000000
    33  C    2.390754   1.396057   0.000000
    34  H    3.858230   3.406652   2.145797   0.000000
    35  H    2.144018   3.402751   3.853475   4.294799   0.000000
    36  H    1.085798   2.149800   3.379523   4.943939   2.453881
    37  H    3.378814   2.149622   1.085975   2.455674   4.939282
    38  S    4.026737   4.592524   4.078718   2.968594   2.834365
    39  C    2.527436   1.504663   2.523795   4.669004   4.670551
    40  H    2.668456   2.156150   3.401693   5.508230   4.720595
    41  H    3.094360   2.152144   2.999767   5.063635   5.173919
    42  H    3.365119   2.155940   2.711541   4.769265   5.458648
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283020   0.000000
    38  S    4.858685   4.937378   0.000000
    39  C    2.733588   2.725135   6.096864   0.000000
    40  H    2.448750   3.736407   6.566519   1.092367   0.000000
    41  H    3.241548   3.073247   6.553962   1.095550   1.765933
    42  H    3.678781   2.532193   6.588263   1.092800   1.772350
                   41         42
    41  H    0.000000
    42  H    1.764105   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.924325   -0.997579    3.065909
      2          6           0       -3.233648   -0.585591    2.842761
      3          6           0       -3.726970   -0.514511    1.546249
      4          6           0       -2.934200   -0.844683    0.446147
      5          6           0       -1.615684   -1.215725    0.699239
      6          6           0       -1.106236   -1.314423    1.987705
      7          1           0       -1.533546   -1.071014    4.074892
      8          1           0       -3.873600   -0.330041    3.680441
      9          1           0       -4.748996   -0.205801    1.357969
     10          1           0       -0.082439   -1.625254    2.154447
     11         53           0       -0.260882   -1.653486   -0.911047
     12          6           0       -3.550503   -0.847055   -0.957918
     13          8           0       -2.941454   -1.551001   -1.801358
     14          8           0       -4.591789   -0.188489   -1.120053
     15          6           0        1.788565   -1.127111   -0.646378
     16          6           0        2.268044   -0.181726    0.174289
     17          6           0        3.749251    0.041856    0.107997
     18          6           0        4.281170    1.327233   -0.043170
     19          6           0        4.629373   -1.042565    0.166379
     20          6           0        5.652558    1.518383   -0.155945
     21          1           0        3.614377    2.182106   -0.082128
     22          6           0        6.003304   -0.850468    0.059422
     23          1           0        4.229640   -2.041337    0.303397
     24          6           0        6.520103    0.430005   -0.104672
     25          1           0        6.045588    2.521357   -0.284923
     26          1           0        6.670379   -1.704488    0.111611
     27          1           0        7.591112    0.581482   -0.185791
     28          6           0        0.136909    1.916308   -0.853607
     29          6           0        0.119381    1.664720    0.516609
     30          6           0       -0.978543    2.075135    1.271625
     31          6           0       -2.043061    2.724358    0.659148
     32          6           0       -2.050002    2.966024   -0.714818
     33          6           0       -0.943509    2.548080   -1.456417
     34          1           0        0.982014    1.601081   -1.455824
     35          1           0       -1.016752    1.869102    2.336062
     36          1           0       -2.894764    3.026310    1.261133
     37          1           0       -0.923564    2.718136   -2.528809
     38         16           0        1.468466    0.892404    1.385600
     39          6           0       -3.202479    3.670742   -1.377526
     40          1           0       -4.117430    3.573699   -0.788703
     41          1           0       -2.991236    4.739967   -1.488723
     42          1           0       -3.390506    3.268465   -2.376040
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2627181           0.1132063           0.1011037
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.8926865908 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.8556609707 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.8502471699 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.20D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  9.04D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999972    0.007499    0.000052   -0.000506 Ang=   0.86 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37871427.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.03D-14 for    870.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.16D-15 for   3507    596.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.08D-14 for    105.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.39D-14 for   2859   2535.
 Error on total polarization charges =  0.06428
 SCF Done:  E(RwB97XD) =  -8316.25188573     A.U. after   15 cycles
            NFock= 15  Conv=0.26D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000016818   -0.000013173    0.000010412
      2        6           0.000000301   -0.000010206    0.000006873
      3        6          -0.000005701    0.000042371    0.000010331
      4        6          -0.000024739   -0.000081215    0.000015223
      5        6           0.000016371    0.000003513   -0.000011000
      6        6           0.000011451   -0.000001543    0.000064301
      7        1           0.000002436    0.000003034    0.000001363
      8        1           0.000002775    0.000002342    0.000000288
      9        1           0.000010576    0.000005051    0.000000644
     10        1           0.000005477   -0.000008544   -0.000013303
     11       53          -0.000009258   -0.000001911   -0.000064924
     12        6          -0.000013915    0.000048228    0.000070275
     13        8          -0.000006902    0.000002342    0.000017041
     14        8           0.000001813   -0.000074763   -0.000088725
     15        6          -0.000002513   -0.000030761   -0.000019421
     16        6           0.000003965    0.000033284   -0.000038535
     17        6          -0.000004994    0.000004976    0.000003162
     18        6           0.000006836   -0.000004164    0.000002931
     19        6          -0.000002596    0.000000273   -0.000007869
     20        6           0.000000672    0.000001943    0.000000303
     21        1          -0.000002967   -0.000002788    0.000001710
     22        6          -0.000002384    0.000002918   -0.000004138
     23        1           0.000003854   -0.000001762    0.000006079
     24        6           0.000002608   -0.000003329    0.000001651
     25        1          -0.000000132    0.000001852   -0.000002049
     26        1           0.000000907   -0.000000450    0.000000333
     27        1           0.000000217    0.000000470   -0.000001124
     28        6           0.000051369   -0.000057552    0.000024804
     29        6           0.000028597    0.000033244   -0.000034581
     30        6          -0.000099106   -0.000018816   -0.000035574
     31        6          -0.000008617   -0.000035833    0.000029871
     32        6           0.000076005    0.000162040   -0.000086558
     33        6          -0.000035462    0.000008079    0.000012942
     34        1          -0.000000616    0.000004031    0.000001452
     35        1           0.000022952    0.000012292   -0.000011264
     36        1           0.000001492    0.000022683    0.000019738
     37        1           0.000008817    0.000012576    0.000014601
     38       16           0.000002136    0.000015861    0.000063396
     39        6           0.000034536    0.000080701    0.000107752
     40        1          -0.000031867   -0.000043955   -0.000023238
     41        1           0.000003093   -0.000052867   -0.000016052
     42        1          -0.000030671   -0.000060470   -0.000029120
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000162040 RMS     0.000034182

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000409498 RMS     0.000062046
 Search for a local minimum.
 Step number  96 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   63   67   66   64
                                                     69   70   71   72   73
                                                     74   75   76   77   78
                                                     79   80   81   82   83
                                                     84   85   86   87   88
                                                     89   90   91   92   93
                                                     94   95   96
 DE= -7.64D-06 DEPred=-5.65D-06 R= 1.35D+00
 TightC=F SS=  1.41D+00  RLast= 2.21D-01 DXNew= 8.4090D-02 6.6275D-01
 Trust test= 1.35D+00 RLast= 2.21D-01 DXMaxT set to 8.41D-02
 ITU=  1 -1 -1  0  1 -1  1 -1 -1  0  1  0 -1  1  1  1 -1  1 -1  1
 ITU= -1 -1  1  1 -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1  1
 ITU= -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0  1
 ITU=  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0  1
 ITU= -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00007   0.00434   0.00485   0.00621   0.01198
     Eigenvalues ---    0.01464   0.01572   0.01618   0.01723   0.01757
     Eigenvalues ---    0.01776   0.01824   0.01861   0.01942   0.02136
     Eigenvalues ---    0.02211   0.02245   0.02313   0.02390   0.02411
     Eigenvalues ---    0.02488   0.02549   0.02553   0.02691   0.02697
     Eigenvalues ---    0.02727   0.02757   0.02817   0.02904   0.02913
     Eigenvalues ---    0.02973   0.03108   0.03275   0.04846   0.05712
     Eigenvalues ---    0.05817   0.06945   0.10474   0.10587   0.10692
     Eigenvalues ---    0.11096   0.11151   0.11237   0.11397   0.11593
     Eigenvalues ---    0.11746   0.11922   0.12149   0.12174   0.12232
     Eigenvalues ---    0.12336   0.12470   0.12535   0.12601   0.14218
     Eigenvalues ---    0.14487   0.15174   0.15987   0.17075   0.18371
     Eigenvalues ---    0.18755   0.18863   0.19161   0.19233   0.19353
     Eigenvalues ---    0.19468   0.19500   0.19621   0.19882   0.20884
     Eigenvalues ---    0.21165   0.21891   0.22341   0.24391   0.25909
     Eigenvalues ---    0.27164   0.28288   0.29212   0.30704   0.31720
     Eigenvalues ---    0.32738   0.33482   0.34160   0.34334   0.34835
     Eigenvalues ---    0.35782   0.36032   0.36070   0.36087   0.36111
     Eigenvalues ---    0.36131   0.36211   0.36256   0.36281   0.36337
     Eigenvalues ---    0.36457   0.36542   0.37016   0.38626   0.40094
     Eigenvalues ---    0.42211   0.42319   0.42387   0.42572   0.43196
     Eigenvalues ---    0.46425   0.47401   0.47610   0.47874   0.47876
     Eigenvalues ---    0.48053   0.50039   0.51657   0.51729   0.52866
     Eigenvalues ---    0.54721   0.56388   0.75335   0.82847   2.87884
 Eigenvalue     1 is   7.02D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42056  -0.41552  -0.40778  -0.40610  -0.40106
                          D93       D76       D89       D77       D85
   1                   -0.39332   0.02135  -0.01752   0.01652   0.01646
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    96   95   94   93   92   91   90   89   88   87
 RFO step:  Lambda=-4.83442185D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 RFO-DIIS uses    4 points instead of   10
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T RFO-DIIS coefs:   -0.01750    0.78601    0.04409    0.18741    0.00000
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.02413221 RMS(Int)=  0.00072167
 Iteration  2 RMS(Cart)=  0.00075014 RMS(Int)=  0.00000065
 Iteration  3 RMS(Cart)=  0.00000086 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62791   0.00001  -0.00004   0.00000  -0.00004   2.62788
    R2        2.62678   0.00002   0.00001  -0.00000   0.00001   2.62678
    R3        2.04941  -0.00000  -0.00001  -0.00000  -0.00001   2.04941
    R4        2.62486   0.00001   0.00002  -0.00000   0.00001   2.62487
    R5        2.04977  -0.00000  -0.00002  -0.00000  -0.00002   2.04975
    R6        2.63732  -0.00001  -0.00008   0.00000  -0.00008   2.63724
    R7        2.04867  -0.00001  -0.00003  -0.00000  -0.00003   2.04864
    R8        2.63223   0.00002   0.00001  -0.00000   0.00001   2.63224
    R9        2.89766   0.00001  -0.00006   0.00001  -0.00005   2.89761
   R10        2.62490   0.00004  -0.00001   0.00000  -0.00001   2.62489
   R11        4.06187   0.00007   0.00058   0.00001   0.00058   4.06246
   R12        2.04630   0.00001   0.00005   0.00000   0.00006   2.04636
   R13        4.02975   0.00006   0.00075  -0.00004   0.00071   4.03046
   R14        2.37375  -0.00002   0.00003   0.00000   0.00004   2.37379
   R15        2.34834  -0.00005  -0.00008   0.00000  -0.00008   2.34826
   R16        2.53332   0.00009   0.00023  -0.00000   0.00023   2.53355
   R17        2.83355   0.00000  -0.00010   0.00000  -0.00010   2.83345
   R18        3.41217   0.00006   0.00039  -0.00000   0.00039   3.41256
   R19        2.64426  -0.00000   0.00006  -0.00000   0.00006   2.64431
   R20        2.64156   0.00000   0.00017   0.00000   0.00017   2.64173
   R21        2.62527   0.00000   0.00007  -0.00000   0.00007   2.62533
   R22        2.05010   0.00000  -0.00005  -0.00000  -0.00005   2.05005
   R23        2.62939  -0.00000  -0.00009   0.00000  -0.00008   2.62930
   R24        2.04938  -0.00000  -0.00002  -0.00000  -0.00002   2.04936
   R25        2.63197   0.00000  -0.00008   0.00000  -0.00008   2.63189
   R26        2.05021   0.00000   0.00001  -0.00000   0.00001   2.05022
   R27        2.62775  -0.00000   0.00005  -0.00000   0.00005   2.62780
   R28        2.05021   0.00000   0.00000   0.00000   0.00000   2.05021
   R29        2.04980   0.00000  -0.00000  -0.00000  -0.00000   2.04980
   R30        2.63283  -0.00003   0.00076  -0.00000   0.00076   2.63358
   R31        2.62517   0.00006  -0.00078  -0.00000  -0.00078   2.62438
   R32        2.04949  -0.00000  -0.00001  -0.00000  -0.00001   2.04948
   R33        2.63475   0.00001  -0.00076  -0.00000  -0.00077   2.63398
   R34        3.36544   0.00001   0.00017  -0.00000   0.00016   3.36560
   R35        2.62517  -0.00003   0.00080  -0.00000   0.00079   2.62596
   R36        2.05010  -0.00001   0.00003  -0.00000   0.00003   2.05013
   R37        2.63631   0.00003  -0.00072   0.00000  -0.00071   2.63560
   R38        2.05186   0.00001  -0.00004   0.00000  -0.00004   2.05182
   R39        2.63816  -0.00001   0.00082  -0.00000   0.00082   2.63898
   R40        2.84340  -0.00003  -0.00001   0.00000  -0.00001   2.84339
   R41        2.05219  -0.00001   0.00008   0.00000   0.00008   2.05227
   R42        2.06427   0.00003  -0.00013  -0.00000  -0.00013   2.06414
   R43        2.07029  -0.00005  -0.00045   0.00000  -0.00045   2.06984
   R44        2.06509   0.00003   0.00059  -0.00000   0.00059   2.06568
    A1        2.09115   0.00001  -0.00000  -0.00000  -0.00000   2.09115
    A2        2.10437  -0.00000   0.00004   0.00000   0.00004   2.10441
    A3        2.08766  -0.00001  -0.00004  -0.00000  -0.00004   2.08762
    A4        2.09362   0.00000   0.00001   0.00000   0.00001   2.09364
    A5        2.09597  -0.00000   0.00003  -0.00000   0.00003   2.09600
    A6        2.09353  -0.00000  -0.00004  -0.00000  -0.00004   2.09349
    A7        2.11989  -0.00001   0.00001  -0.00000   0.00001   2.11990
    A8        2.10773   0.00001   0.00004  -0.00000   0.00004   2.10776
    A9        2.05555  -0.00000  -0.00005   0.00000  -0.00005   2.05549
   A10        2.04598   0.00003  -0.00002  -0.00000  -0.00003   2.04595
   A11        2.08730   0.00003   0.00001   0.00000   0.00001   2.08731
   A12        2.14888  -0.00006   0.00012  -0.00000   0.00012   2.14900
   A13        2.13488  -0.00003   0.00003   0.00000   0.00003   2.13492
   A14        2.11153  -0.00002   0.00006   0.00001   0.00007   2.11160
   A15        2.03675   0.00005  -0.00009  -0.00001  -0.00010   2.03665
   A16        2.07997  -0.00000  -0.00002  -0.00000  -0.00003   2.07994
   A17        2.09720   0.00001  -0.00006   0.00001  -0.00006   2.09715
   A18        2.10597  -0.00001   0.00009  -0.00001   0.00008   2.10605
   A19        2.05162   0.00013  -0.00096  -0.00001  -0.00096   2.05066
   A20        2.00515  -0.00005   0.00012  -0.00000   0.00012   2.00527
   A21        2.04366   0.00011   0.00003   0.00000   0.00004   2.04369
   A22        2.23402  -0.00006  -0.00015  -0.00000  -0.00015   2.23388
   A23        2.20657   0.00041  -0.00184   0.00001  -0.00182   2.20474
   A24        2.01684  -0.00009   0.00059   0.00001   0.00060   2.01744
   A25        2.30743   0.00023  -0.00122   0.00000  -0.00121   2.30622
   A26        1.95885  -0.00014   0.00063  -0.00001   0.00062   1.95947
   A27        2.11444   0.00001   0.00034  -0.00000   0.00033   2.11477
   A28        2.09953  -0.00001  -0.00007   0.00001  -0.00007   2.09946
   A29        2.06894  -0.00000  -0.00026  -0.00000  -0.00026   2.06868
   A30        2.10647   0.00000   0.00013   0.00000   0.00013   2.10660
   A31        2.08758  -0.00000   0.00009  -0.00000   0.00009   2.08767
   A32        2.08909   0.00000  -0.00022   0.00000  -0.00022   2.08887
   A33        2.10761   0.00000   0.00013   0.00000   0.00013   2.10774
   A34        2.08021   0.00000   0.00006   0.00000   0.00006   2.08027
   A35        2.09534  -0.00000  -0.00019  -0.00001  -0.00020   2.09515
   A36        2.09946  -0.00000   0.00005  -0.00000   0.00005   2.09951
   A37        2.08801   0.00000  -0.00009  -0.00000  -0.00009   2.08792
   A38        2.09571   0.00000   0.00004   0.00000   0.00004   2.09575
   A39        2.09808   0.00000   0.00005   0.00000   0.00005   2.09813
   A40        2.08835  -0.00000  -0.00008  -0.00000  -0.00008   2.08827
   A41        2.09673  -0.00000   0.00002  -0.00000   0.00002   2.09675
   A42        2.08568  -0.00000  -0.00010  -0.00000  -0.00010   2.08558
   A43        2.09803   0.00000   0.00006   0.00000   0.00006   2.09809
   A44        2.09946  -0.00000   0.00004   0.00000   0.00005   2.09950
   A45        2.09336   0.00000  -0.00000  -0.00000  -0.00001   2.09335
   A46        2.09834   0.00000   0.00000  -0.00000   0.00000   2.09834
   A47        2.09124  -0.00000   0.00002   0.00000   0.00002   2.09126
   A48        2.08211  -0.00000   0.00005  -0.00000   0.00005   2.08216
   A49        2.15157  -0.00003  -0.00102   0.00000  -0.00102   2.15054
   A50        2.04873   0.00003   0.00092  -0.00000   0.00092   2.04965
   A51        2.09699   0.00001   0.00000   0.00001   0.00001   2.09700
   A52        2.09804  -0.00003   0.00005  -0.00002   0.00003   2.09808
   A53        2.08789   0.00002  -0.00005   0.00001  -0.00004   2.08785
   A54        2.11646  -0.00000  -0.00007  -0.00001  -0.00008   2.11639
   A55        2.07900   0.00000  -0.00003   0.00000  -0.00002   2.07898
   A56        2.08743  -0.00000   0.00010   0.00000   0.00010   2.08753
   A57        2.05711  -0.00000   0.00007  -0.00000   0.00007   2.05718
   A58        2.11614  -0.00012   0.00131   0.00001   0.00132   2.11747
   A59        2.10984   0.00012  -0.00134  -0.00001  -0.00135   2.10850
   A60        2.12007  -0.00001  -0.00005   0.00000  -0.00004   2.12002
   A61        2.07766   0.00000   0.00017  -0.00000   0.00017   2.07783
   A62        2.08546   0.00000  -0.00012  -0.00000  -0.00012   2.08534
   A63        1.84013   0.00011  -0.00115  -0.00001  -0.00116   1.83896
   A64        1.94177  -0.00002  -0.00013   0.00001  -0.00012   1.94165
   A65        1.93277   0.00001   0.00102   0.00001   0.00103   1.93380
   A66        1.94101  -0.00002  -0.00107  -0.00001  -0.00108   1.93993
   A67        1.87855   0.00002   0.00208  -0.00000   0.00208   1.88062
   A68        1.89200  -0.00003  -0.00129  -0.00000  -0.00129   1.89071
   A69        1.87518   0.00004  -0.00058   0.00000  -0.00058   1.87460
    D1        0.01973   0.00001  -0.00037   0.00001  -0.00036   0.01937
    D2       -3.13351  -0.00000   0.00002   0.00000   0.00002  -3.13349
    D3       -3.12546   0.00001  -0.00032   0.00000  -0.00032  -3.12578
    D4        0.00448   0.00000   0.00006  -0.00001   0.00006   0.00454
    D5       -0.00232   0.00000   0.00002  -0.00001   0.00001  -0.00231
    D6        3.12972   0.00001  -0.00030  -0.00000  -0.00030   3.12942
    D7       -3.14035   0.00000  -0.00002  -0.00001  -0.00003  -3.14038
    D8       -0.00831   0.00001  -0.00035   0.00000  -0.00034  -0.00865
    D9       -0.00399  -0.00000   0.00060   0.00000   0.00060  -0.00339
   D10        3.12948  -0.00001   0.00040  -0.00001   0.00039   3.12987
   D11       -3.13395   0.00001   0.00021   0.00001   0.00023  -3.13373
   D12       -0.00049  -0.00001   0.00001   0.00000   0.00002  -0.00047
   D13       -0.02824  -0.00002  -0.00046  -0.00001  -0.00047  -0.02871
   D14        3.06616  -0.00004   0.00190  -0.00003   0.00187   3.06802
   D15        3.12125  -0.00000  -0.00027  -0.00000  -0.00027   3.12098
   D16       -0.06754  -0.00003   0.00209  -0.00002   0.00207  -0.06547
   D17        0.04652   0.00003   0.00011   0.00001   0.00012   0.04663
   D18       -3.08796  -0.00002  -0.00093   0.00001  -0.00092  -3.08888
   D19       -3.04607   0.00005  -0.00234   0.00003  -0.00231  -3.04838
   D20        0.10264   0.00001  -0.00338   0.00003  -0.00335   0.09930
   D21       -2.75123   0.00001  -0.00362  -0.00007  -0.00369  -2.75492
   D22        0.36396  -0.00007  -0.00328  -0.00009  -0.00337   0.36059
   D23        0.34025  -0.00002  -0.00112  -0.00009  -0.00121   0.33903
   D24       -2.82775  -0.00009  -0.00078  -0.00011  -0.00089  -2.82864
   D25       -0.03188  -0.00002   0.00011   0.00000   0.00011  -0.03177
   D26        3.11932  -0.00003   0.00043  -0.00001   0.00042   3.11974
   D27        3.10289   0.00002   0.00110   0.00000   0.00111   3.10399
   D28       -0.02910   0.00002   0.00143  -0.00001   0.00142  -0.02768
   D29        2.54416   0.00017   0.00345  -0.00007   0.00339   2.54755
   D30       -0.59070   0.00013   0.00247  -0.00007   0.00240  -0.58830
   D31       -0.41979  -0.00012  -0.00752   0.00001  -0.00751  -0.42730
   D32       -3.08044  -0.00029   0.00073   0.00005   0.00078  -3.07966
   D33        0.07340  -0.00022   0.00051   0.00004   0.00055   0.07394
   D34        2.26587   0.00004   0.00700  -0.00004   0.00696   2.27283
   D35       -0.85029   0.00003   0.00685  -0.00004   0.00681  -0.84348
   D36       -0.88552  -0.00000   0.00716  -0.00003   0.00713  -0.87839
   D37        2.28151  -0.00001   0.00701  -0.00003   0.00698   2.28849
   D38       -0.90226  -0.00032  -0.00177  -0.00001  -0.00178  -0.90404
   D39        2.25127  -0.00026  -0.00199  -0.00002  -0.00201   2.24926
   D40       -3.09742  -0.00001  -0.00017  -0.00000  -0.00017  -3.09758
   D41        0.03393  -0.00000  -0.00001  -0.00000  -0.00001   0.03392
   D42        0.01918  -0.00000  -0.00001  -0.00001  -0.00002   0.01916
   D43       -3.13266   0.00001   0.00015  -0.00001   0.00014  -3.13253
   D44        3.10268   0.00001  -0.00011   0.00000  -0.00011   3.10257
   D45       -0.04605   0.00000  -0.00056  -0.00001  -0.00057  -0.04662
   D46       -0.01414  -0.00000  -0.00027   0.00001  -0.00026  -0.01440
   D47        3.12031  -0.00000  -0.00071  -0.00000  -0.00072   3.11960
   D48       -0.01269   0.00000   0.00019  -0.00000   0.00019  -0.01250
   D49        3.12836   0.00000   0.00014   0.00000   0.00014   3.12850
   D50        3.13916  -0.00000   0.00003   0.00000   0.00003   3.13919
   D51       -0.00298  -0.00000  -0.00002   0.00000  -0.00002  -0.00300
   D52        0.00257   0.00000   0.00037   0.00000   0.00037   0.00294
   D53        3.13679  -0.00000   0.00001  -0.00001  -0.00000   3.13679
   D54       -3.13182   0.00001   0.00082   0.00001   0.00083  -3.13099
   D55        0.00239   0.00000   0.00046   0.00000   0.00046   0.00285
   D56        0.00077  -0.00000  -0.00010   0.00001  -0.00009   0.00067
   D57       -3.13399   0.00000   0.00003   0.00000   0.00004  -3.13396
   D58       -3.14028  -0.00000  -0.00004   0.00000  -0.00004  -3.14032
   D59        0.00815  -0.00000   0.00009   0.00000   0.00009   0.00824
   D60        0.00426  -0.00000  -0.00018  -0.00001  -0.00019   0.00407
   D61        3.13901  -0.00000  -0.00031  -0.00000  -0.00031   3.13870
   D62       -3.12992   0.00000   0.00018   0.00000   0.00019  -3.12973
   D63        0.00483   0.00000   0.00005   0.00000   0.00006   0.00489
   D64       -0.02039   0.00001   0.00034   0.00001   0.00035  -0.02004
   D65       -3.11853   0.00008   0.00185   0.00000   0.00185  -3.11668
   D66       -3.13847  -0.00002  -0.00038   0.00001  -0.00036  -3.13884
   D67        0.04658   0.00005   0.00113   0.00001   0.00114   0.04771
   D68        0.02148  -0.00001  -0.00041   0.00000  -0.00040   0.02108
   D69       -3.11924  -0.00002  -0.00095   0.00001  -0.00094  -3.12018
   D70        3.13966   0.00003   0.00031  -0.00000   0.00031   3.13996
   D71       -0.00107   0.00001  -0.00023   0.00000  -0.00023  -0.00130
   D72        0.00312  -0.00001  -0.00043  -0.00002  -0.00045   0.00267
   D73        3.12000   0.00002  -0.00014  -0.00003  -0.00017   3.11983
   D74        3.10380  -0.00008  -0.00190  -0.00001  -0.00191   3.10189
   D75       -0.06251  -0.00004  -0.00161  -0.00002  -0.00163  -0.06414
   D76       -0.50858  -0.00009  -0.00975   0.00009  -0.00967  -0.51824
   D77        2.67570  -0.00003  -0.00826   0.00008  -0.00817   2.66752
   D78        0.01376   0.00001   0.00058   0.00002   0.00060   0.01436
   D79        3.12916   0.00002   0.00076  -0.00000   0.00075   3.12991
   D80       -3.10327  -0.00003   0.00030   0.00003   0.00032  -3.10294
   D81        0.01213  -0.00001   0.00047   0.00000   0.00048   0.01261
   D82       -0.01285   0.00000  -0.00062  -0.00001  -0.00063  -0.01348
   D83       -3.14028  -0.00002  -0.00491   0.00000  -0.00491   3.13799
   D84       -3.12812  -0.00001  -0.00080   0.00002  -0.00078  -3.12891
   D85        0.02763  -0.00003  -0.00509   0.00003  -0.00506   0.02257
   D86       -0.00479  -0.00000   0.00054  -0.00000   0.00053  -0.00426
   D87        3.13593   0.00001   0.00108  -0.00001   0.00107   3.13700
   D88        3.12269   0.00002   0.00483  -0.00001   0.00481   3.12751
   D89       -0.01977   0.00003   0.00537  -0.00002   0.00535  -0.01442
   D90       -0.41191  -0.00001   0.09133  -0.00000   0.09133  -0.32058
   D91        1.67653   0.00001   0.09455   0.00000   0.09455   1.77108
   D92       -2.52294   0.00005   0.09379   0.00000   0.09379  -2.42915
   D93        2.74427  -0.00004   0.08690   0.00001   0.08691   2.83118
   D94       -1.45047  -0.00001   0.09012   0.00001   0.09013  -1.36034
   D95        0.63324   0.00003   0.08936   0.00001   0.08937   0.72261
         Item               Value     Threshold  Converged?
 Maximum Force            0.000409     0.000450     YES
 RMS     Force            0.000062     0.000300     YES
 Maximum Displacement     0.173675     0.001800     NO 
 RMS     Displacement     0.024125     0.001200     NO 
 Predicted change in Energy=-3.002533D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.456021   -2.875613    2.220484
      2          6           0       -2.805079   -2.548073    2.301488
      3          6           0       -3.427075   -1.902729    1.240339
      4          6           0       -2.726595   -1.565614    0.081337
      5          6           0       -1.368150   -1.871569    0.046076
      6          6           0       -0.729007   -2.534781    1.085813
      7          1           0       -0.963870   -3.392520    3.037020
      8          1           0       -3.374877   -2.805177    3.187917
      9          1           0       -4.480573   -1.650950    1.285079
     10          1           0        0.324464   -2.777092    1.021558
     11         53           0       -0.152756   -1.319680   -1.639067
     12          6           0       -3.476077   -0.941756   -1.101977
     13          8           0       -2.907256   -1.069318   -2.214673
     14          8           0       -4.569587   -0.403762   -0.859144
     15          6           0        1.875870   -0.783683   -1.256515
     16          6           0        2.368630   -0.312619   -0.102063
     17          6           0        3.819404    0.065520   -0.123466
     18          6           0        4.251718    1.305823    0.359048
     19          6           0        4.768594   -0.810551   -0.658051
     20          6           0        5.591223    1.667181    0.286912
     21          1           0        3.531338    1.995886    0.785363
     22          6           0        6.110991   -0.450861   -0.725109
     23          1           0        4.448473   -1.782836   -1.016197
     24          6           0        6.527287    0.789980   -0.255322
     25          1           0        5.905422    2.638127    0.655169
     26          1           0        6.833006   -1.146639   -1.139419
     27          1           0        7.573899    1.070639   -0.304517
     28          6           0        0.028880    1.800667    0.146897
     29          6           0        0.147385    0.905993    1.208841
     30          6           0       -0.905324    0.777657    2.113348
     31          6           0       -2.060141    1.533551    1.952078
     32          6           0       -2.202608    2.418403    0.883470
     33          6           0       -1.139064    2.534604   -0.014056
     34          1           0        0.837700    1.910655   -0.567202
     35          1           0       -0.837079    0.071074    2.933744
     36          1           0       -2.874186    1.412235    2.660263
     37          1           0       -1.223648    3.212768   -0.858075
     38         16           0        1.617061   -0.050991    1.518982
     39          6           0       -3.454268    3.234169    0.704950
     40          1           0       -4.284851    2.815194    1.277402
     41          1           0       -3.299502    4.263562    1.045695
     42          1           0       -3.749396    3.278681   -0.346625
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390612   0.000000
     3  C    2.406708   1.389023   0.000000
     4  C    2.811833   2.429085   1.395565   0.000000
     5  C    2.396639   2.758497   2.380422   1.392920   0.000000
     6  C    1.390034   2.405851   2.775417   2.436928   1.389031
     7  H    1.084499   2.155029   3.393364   3.896261   3.379717
     8  H    2.150092   1.084679   2.147138   3.406997   3.843143
     9  H    3.394510   2.155272   1.084091   2.129018   3.357229
    10  H    2.148780   3.388910   3.858292   3.414770   2.153249
    11  I    4.360684   4.906296   4.399101   3.105628   2.149761
    12  C    4.342716   3.822835   2.532255   1.533348   2.574090
    13  O    5.003938   4.753195   3.591920   2.355973   2.850164
    14  O    5.028762   4.207273   2.821358   2.372978   3.636355
    15  C    5.250448   6.138709   5.967225   4.856332   3.661135
    16  C    5.156658   6.127118   6.157977   5.250234   4.051641
    17  C    6.478771   7.522968   7.631869   6.749271   5.540016
    18  C    7.316258   8.271878   8.368711   7.551101   6.463488
    19  C    7.162142   8.314949   8.483261   7.569325   6.267469
    20  C    8.604611   9.608578   9.745921   8.926328   7.811122
    21  H    7.117923   7.943323   7.989099   7.234754   6.285597
    22  C    8.474409   9.646497   9.846096   8.944046   7.651842
    23  H    6.821533   8.012905   8.193326   7.261775   5.913493
    24  C    9.126851  10.235866  10.420029   9.554921   8.337422
    25  H    9.329651  10.270339  10.395061   9.618339   8.579814
    26  H    9.109681  10.329402  10.559554   9.646335   8.318046
    27  H   10.172905  11.296439  11.499953  10.639497   9.420177
    28  C    5.326564   5.620064   5.182121   4.350723   3.930289
    29  C    4.230234   4.673488   4.546061   3.954727   3.371011
    30  C    3.696097   3.834703   3.782307   3.596807   3.392083
    31  C    4.458445   4.163733   3.766046   3.680850   3.963148
    32  C    5.511044   5.199964   4.505424   4.097605   4.449877
    33  C    5.862088   5.828460   5.147662   4.397857   4.412534
    34  H    5.995058   6.432688   5.999784   5.020882   4.421211
    35  H    3.094317   3.336570   3.670367   3.792789   3.520586
    36  H    4.537647   3.977126   3.648405   3.942110   4.459315
    37  H    6.826413   6.758036   5.952037   5.096497   5.166126
    38  S    4.232544   5.138390   5.380509   4.819570   3.794132
    39  C    6.604489   6.033631   5.164794   4.894520   5.554689
    40  H    6.424716   5.657129   4.795409   4.801064   5.655887
    41  H    7.466350   6.944050   6.170681   5.936119   6.509162
    42  H    7.051593   6.469567   5.428568   4.969555   5.687674
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144315   0.000000
     8  H    3.390072   2.486100   0.000000
     9  H    3.859420   4.297623   2.485075   0.000000
    10  H    1.082887   2.469948   4.287076   4.942269   0.000000
    11  I    3.038669   5.178839   5.990705   5.233582   3.070947
    12  C    3.856236   5.426669   4.678224   2.685145   4.724614
    13  O    4.217292   6.062532   5.693843   3.880964   4.881976
    14  O    4.803557   6.092123   4.855186   2.482155   5.755126
    15  C    3.916405   5.771015   7.170060   6.900452   3.401494
    16  C    3.993045   5.517716   7.072813   7.115257   3.393342
    17  C    5.376984   6.695254   8.424004   8.591851   4.648240
    18  C    6.331354   7.513210   9.114152   9.265687   5.703721
    19  C    6.019771   7.292548   9.224214   9.488368   5.141854
    20  C    7.631516   8.725418  10.431144  10.651170   6.930370
    21  H    6.226376   7.369653   8.747472   8.817021   5.755098
    22  C    7.376159   8.535844  10.527880  10.847226   6.476580
    23  H    5.638277   6.950764   8.940054   9.221775   4.706213
    24  C    8.093608   9.189683  11.083046  11.379981   7.268387
    25  H    8.423781   9.446116  11.052978  11.254416   7.784982
    26  H    8.003914   9.125674  11.210596  11.581434   7.049066
    27  H    9.158073  10.197018  12.128262  12.459702   8.313713
    28  C    4.500229   6.025575   6.484378   5.791743   4.669933
    29  C    3.552763   4.801494   5.485968   5.287889   3.692092
    30  C    3.472631   4.271648   4.482197   4.400747   3.916711
    31  C    4.367340   5.161888   4.698977   4.055173   5.013367
    32  C    5.171699   6.319737   5.828419   4.680817   5.779129
    33  C    5.203511   6.668625   6.615493   5.511107   5.606115
    34  H    4.994891   6.660311   7.354304   6.663333   4.976198
    35  H    3.196406   3.467453   3.844196   4.354138   3.621835
    36  H    4.760213   5.184296   4.279681   3.722192   5.519708
    37  H    6.087503   7.672620   7.563961   6.233493   6.465918
    38  S    3.443963   4.486810   5.940566   6.308385   3.057755
    39  C    6.391627   7.453432   6.530324   5.025360   7.107343
    40  H    6.426739   7.256782   6.005555   4.470437   7.251545
    41  H    7.268186   8.248403   7.386600   6.036032   7.918619
    42  H    6.706041   7.982052   7.046033   5.243886   7.425676
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387589   0.000000
    13  O    2.825115   1.256153   0.000000
    14  O    4.577727   1.242646   2.245833   0.000000
    15  C    2.132830   5.356511   4.886507   6.468861   0.000000
    16  C    3.119926   5.962906   5.733296   6.979995   1.340699
    17  C    4.471452   7.429411   7.135051   8.434253   2.404635
    18  C    5.503192   8.179549   7.969707   9.067639   3.552567
    19  C    5.043936   8.257656   7.836370   9.349200   2.954104
    20  C    6.754556   9.536850   9.272028  10.432848   4.710918
    21  H    5.517553   7.829155   7.736354   8.607421   3.825682
    22  C    6.389420   9.607023   9.161335  10.681523   4.281286
    23  H    4.666239   7.969522   7.486802   9.124249   2.770261
    24  C    7.140616  10.187396   9.813595  11.177220   5.011435
    25  H    7.591395  10.193903   9.982206  11.012358   5.621442
    26  H    7.005745  10.311187   9.799738  11.430204   4.971785
    27  H    8.197307  11.260002  10.866587  12.245232   6.067317
    28  C    3.599892   4.622261   4.736531   5.197838   3.472722
    29  C    3.626884   4.677984   4.995311   5.314305   3.452629
    30  C    4.364150   4.461331   5.113787   4.863978   4.639914
    31  C    4.967431   4.178430   4.985413   4.237154   5.581830
    32  C    4.953620   4.105410   4.717967   4.074788   5.609534
    33  C    4.297554   4.327850   4.577933   4.595286   4.652371
    34  H    3.544710   5.199126   5.061531   5.889016   2.968570
    35  H    4.828364   4.927188   5.665008   5.342573   5.064482
    36  H    5.775274   4.478616   5.470302   4.307953   6.536532
    37  H    4.722271   4.732124   4.796995   4.926926   5.073203
    38  S    3.836026   5.796805   5.953705   6.637359   2.882222
    39  C    6.093598   4.550144   5.229094   4.113985   6.957072
    40  H    6.532778   4.519982   5.402017   3.873962   7.571469
    41  H    6.948565   5.633739   6.262864   5.198600   7.586787
    42  H    5.979227   4.296202   4.806652   3.807332   6.998166
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499398   0.000000
    18  C    2.525470   1.399309   0.000000
    19  C    2.513342   1.397942   2.404307   0.000000
    20  C    3.802107   2.423442   1.389265   2.776478   0.000000
    21  H    2.732876   2.152967   1.084841   3.389740   2.144675
    22  C    3.796388   2.424870   2.778171   1.391368   2.404256
    23  H    2.706091   2.146885   3.386713   1.084474   3.860905
    24  C    4.305072   2.806218   2.412833   2.411824   1.392736
    25  H    4.667890   3.402359   2.144169   3.861387   1.084929
    26  H    4.658579   3.403423   3.863033   2.146269   3.390284
    27  H    5.389732   3.890922   3.395956   3.396115   2.153289
    28  C    3.162655   4.177547   4.257022   5.470949   5.565706
    29  C    2.852615   3.995643   4.210411   5.271374   5.573575
    30  C    4.100673   5.275749   5.472806   6.511252   6.806780
    31  C    5.219372   6.405626   6.513767   7.677187   7.831603
    32  C    5.415346   6.543288   6.570478   7.835821   7.852645
    33  C    4.518666   5.540285   5.541628   6.819473   6.792626
    34  H    2.739169   3.534400   3.588771   4.781751   4.835780
    35  H    4.431694   5.570404   5.835196   6.715789   7.132766
    36  H    6.171927   7.373394   7.489020   8.623461   8.795507
    37  H    5.089634   5.989758   5.924311   7.220393   7.081123
    38  S    1.805849   2.749823   3.182422   3.904941   4.501564
    39  C    6.865647   7.977024   7.951124   9.264609   9.189729
    40  H    7.480304   8.671914   8.717487   9.942679   9.991789
    41  H    7.374720   8.346815   8.138834   9.682125   9.293112
    42  H    7.098415   8.225628   8.270911   9.453833   9.499762
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862993   0.000000
    23  H    4.285498   2.150082   0.000000
    24  C    3.393074   1.390572   3.394081   0.000000
    25  H    2.462864   3.389584   4.945814   2.152059   0.000000
    26  H    4.947855   1.084926   2.471018   2.150718   4.290153
    27  H    4.287916   2.152199   4.291514   1.084705   2.482304
    28  C    3.565523   6.543840   5.807502   6.588821   5.957635
    29  C    3.580271   6.414500   5.538949   6.546785   6.038364
    30  C    4.788694   7.667775   6.709197   7.800927   7.209292
    31  C    5.730585   8.824546   7.884867   8.897721   8.145689
    32  C    5.750329   8.940701   8.092961   8.953194   8.114219
    33  C    4.768851   7.872858   7.131980   7.866058   7.076960
    34  H    3.015357   5.780077   5.184704   5.807287   5.263574
    35  H    5.234836   7.869898   6.853910   8.057348   7.565910
    36  H    6.699749   9.780863   8.794668   9.862836   9.088715
    37  H    5.176058   8.199804   7.560028   8.143108   7.310524
    38  S    2.896957   5.038973   4.176519   5.288262   5.134937
    39  C    7.094962  10.349816   9.517668  10.321222   9.378781
    40  H    7.874400  11.079291  10.132789  11.106442  10.210788
    41  H    7.202117  10.673280  10.041984  10.503533   9.355489
    42  H    7.479041  10.548933   9.657761  10.574129   9.727765
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482399   0.000000
    28  C    7.525779   7.593683   0.000000
    29  C    7.377341   7.580928   1.393632   0.000000
    30  C    8.611920   8.822082   2.405456   1.393843   0.000000
    31  C    9.789221   9.905616   2.773813   2.412343   1.389599
    32  C    9.921892   9.940215   2.429749   2.813489   2.426437
    33  C    8.852790   8.839869   1.388764   2.408901   2.768997
    34  H    6.754123   6.793453   1.084539   2.154115   3.392221
    35  H    8.769475   9.068077   3.392328   2.154425   1.084881
    36  H   10.733826  10.865960   3.859493   3.390103   2.139678
    37  H    9.164784   9.071492   2.138417   3.387195   3.854926
    38  S    5.955974   6.329860   2.798852   1.780998   2.720727
    39  C   11.332307  11.283632   3.807712   4.318126   3.809876
    40  H   12.047568  12.090322   4.573356   4.826434   4.033803
    41  H   11.692422  11.412654   4.236959   4.814657   4.361594
    42  H   11.497792  11.536648   4.086988   4.820169   4.516120
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394698   0.000000
    33  C    2.390852   1.396489   0.000000
    34  H    3.858298   3.406719   2.145432   0.000000
    35  H    2.144385   3.402682   3.853531   4.294830   0.000000
    36  H    1.085778   2.149508   3.379696   4.943992   2.454243
    37  H    3.378824   2.149967   1.086016   2.455456   4.939390
    38  S    4.027426   4.592565   4.078202   2.967764   2.835358
    39  C    2.528047   1.504658   2.523198   4.668088   4.671442
    40  H    2.654644   2.156005   3.412121   5.519174   4.707525
    41  H    3.132173   2.152697   2.963083   5.025341   5.215861
    42  H    3.344115   2.155404   2.734609   4.791827   5.434258
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283095   0.000000
    38  S    4.859512   4.936816   0.000000
    39  C    2.734811   2.723815   6.096991   0.000000
    40  H    2.422927   3.753570   6.565511   1.092296   0.000000
    41  H    3.304208   3.006274   6.558350   1.095312   1.767023
    42  H    3.645682   2.577854   6.585292   1.093111   1.771721
                   41         42
    41  H    0.000000
    42  H    1.763789   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.917043   -1.060388    3.057231
      2          6           0       -3.227107   -0.644316    2.846478
      3          6           0       -3.724088   -0.546076    1.553132
      4          6           0       -2.934547   -0.853292    0.444148
      5          6           0       -1.615231   -1.229189    0.685672
      6          6           0       -1.101991   -1.354477    1.970310
      7          1           0       -1.523292   -1.154681    4.063316
      8          1           0       -3.864717   -0.406426    3.691104
      9          1           0       -4.746614   -0.233533    1.374217
     10          1           0       -0.077520   -1.668080    2.127649
     11         53           0       -0.265249   -1.635061   -0.937377
     12          6           0       -3.554202   -0.823818   -0.958105
     13          8           0       -2.946084   -1.506701   -1.819374
     14          8           0       -4.596755   -0.163192   -1.102412
     15          6           0        1.786103   -1.118922   -0.664393
     16          6           0        2.266035   -0.186691    0.171120
     17          6           0        3.747468    0.036579    0.110290
     18          6           0        4.281363    1.324225   -0.012138
     19          6           0        4.626308   -1.050009    0.145061
     20          6           0        5.653099    1.515977   -0.119974
     21          1           0        3.615947    2.180784   -0.032374
     22          6           0        6.000486   -0.857479    0.042736
     23          1           0        4.225413   -2.051039    0.260416
     24          6           0        6.519172    0.425618   -0.092608
     25          1           0        6.047461    2.521076   -0.226394
     26          1           0        6.666324   -1.713398    0.076344
     27          1           0        7.590428    0.577399   -0.169787
     28          6           0        0.149040    1.939281   -0.829358
     29          6           0        0.119949    1.657018    0.535080
     30          6           0       -0.984863    2.048699    1.289252
     31          6           0       -2.045189    2.710565    0.682105
     32          6           0       -2.040584    2.982649   -0.685789
     33          6           0       -0.926624    2.582964   -1.427090
     34          1           0        1.000045    1.639137   -1.430962
     35          1           0       -1.032087    1.818716    2.348423
     36          1           0       -2.902262    2.998314    1.283387
     37          1           0       -0.897387    2.777855   -2.495076
     38         16           0        1.464577    0.869326    1.397327
     39          6           0       -3.190005    3.695157   -1.345454
     40          1           0       -4.087570    3.658477   -0.724051
     41          1           0       -2.946538    4.748937   -1.518603
     42          1           0       -3.425251    3.250176   -2.315786
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2624446           0.1131866           0.1011959
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.8387526431 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.8017624723 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.7963487043 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.19D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.98D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999971   -0.007546   -0.000051    0.000509 Ang=  -0.87 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37935408.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.09D-14 for    554.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.84D-15 for   2461    135.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.15D-14 for    554.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.65D-14 for   2603   2543.
 Error on total polarization charges =  0.06431
 SCF Done:  E(RwB97XD) =  -8316.25187801     A.U. after   15 cycles
            NFock= 15  Conv=0.23D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001143    0.000003732    0.000007115
      2        6           0.000001276    0.000002944    0.000006522
      3        6           0.000000961    0.000000007    0.000004330
      4        6          -0.000000041   -0.000002523    0.000002952
      5        6           0.000001705   -0.000001595    0.000004889
      6        6           0.000001206    0.000001452    0.000003764
      7        1           0.000001141    0.000005141    0.000007913
      8        1           0.000001136    0.000004850    0.000006786
      9        1           0.000000374    0.000000340    0.000004063
     10        1          -0.000000448    0.000000342    0.000006138
     11       53          -0.000000637   -0.000004085    0.000005146
     12        6          -0.000000240   -0.000005309    0.000001613
     13        8           0.000001054   -0.000006250    0.000004490
     14        8           0.000000718   -0.000003836    0.000002042
     15        6           0.000000886   -0.000003375    0.000001773
     16        6           0.000000667    0.000000417    0.000000781
     17        6           0.000000593   -0.000001136   -0.000000796
     18        6          -0.000000453    0.000000839   -0.000002879
     19        6           0.000000189   -0.000001267    0.000002197
     20        6          -0.000000753    0.000001130   -0.000003722
     21        1          -0.000000557    0.000001886   -0.000004287
     22        6           0.000000113   -0.000000892    0.000001298
     23        1          -0.000000091   -0.000001774    0.000003606
     24        6          -0.000000201    0.000000465   -0.000001981
     25        1          -0.000000690    0.000002047   -0.000005816
     26        1           0.000000306   -0.000001504    0.000002380
     27        1          -0.000000341    0.000000557   -0.000002557
     28        6          -0.000001601    0.000000052   -0.000004541
     29        6           0.000000116    0.000002771   -0.000000630
     30        6           0.000001344    0.000002571   -0.000000772
     31        6          -0.000001399    0.000003412   -0.000004555
     32        6          -0.000002335   -0.000000644   -0.000002794
     33        6           0.000000018   -0.000001252   -0.000005430
     34        1          -0.000000341   -0.000002567   -0.000004412
     35        1           0.000000044    0.000004600    0.000001155
     36        1           0.000000017    0.000003919   -0.000002727
     37        1          -0.000001151   -0.000003384   -0.000006768
     38       16          -0.000000663    0.000001598    0.000001085
     39        6          -0.000000599   -0.000000809   -0.000006006
     40        1          -0.000000769   -0.000000300   -0.000006006
     41        1          -0.000000612    0.000000031   -0.000008620
     42        1          -0.000001082   -0.000002602   -0.000006737
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008620 RMS     0.000003053

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000006165 RMS     0.000000811
 Search for a local minimum.
 Step number  97 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70   71
                                                     72   73   74   75   76
                                                     77   78   79   80   81
                                                     82   83   84   85   86
                                                     87   88   89   90   91
                                                     92   93   94   95   96
                                                     97
 DE=  7.72D-06 DEPred=-3.00D-06 R=-2.57D+00
 Trust test=-2.57D+00 RLast= 2.24D-01 DXMaxT set to 5.00D-02
 ITU= -1  1 -1 -1  0  1 -1  1 -1 -1  0  1  0 -1  1  1  1 -1  1 -1
 ITU=  1 -1 -1  1  1 -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1  1
 ITU=  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1  0
 ITU=  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1  0
 ITU=  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00008   0.00427   0.00485   0.00634   0.01225
     Eigenvalues ---    0.01520   0.01613   0.01698   0.01734   0.01742
     Eigenvalues ---    0.01772   0.01811   0.01834   0.01875   0.02122
     Eigenvalues ---    0.02186   0.02249   0.02331   0.02386   0.02419
     Eigenvalues ---    0.02454   0.02548   0.02563   0.02601   0.02682
     Eigenvalues ---    0.02729   0.02760   0.02791   0.02875   0.02908
     Eigenvalues ---    0.02957   0.03025   0.03214   0.05017   0.05690
     Eigenvalues ---    0.05788   0.07013   0.10550   0.10696   0.10734
     Eigenvalues ---    0.11135   0.11208   0.11319   0.11554   0.11650
     Eigenvalues ---    0.11741   0.12051   0.12158   0.12231   0.12247
     Eigenvalues ---    0.12473   0.12531   0.12572   0.12733   0.14080
     Eigenvalues ---    0.14602   0.14676   0.15688   0.17045   0.18551
     Eigenvalues ---    0.18728   0.18807   0.18957   0.19237   0.19322
     Eigenvalues ---    0.19416   0.19500   0.19529   0.19975   0.20723
     Eigenvalues ---    0.21208   0.21737   0.22571   0.24427   0.26072
     Eigenvalues ---    0.27114   0.28295   0.29338   0.31426   0.31811
     Eigenvalues ---    0.32774   0.33727   0.34199   0.34532   0.34924
     Eigenvalues ---    0.35816   0.36020   0.36071   0.36101   0.36113
     Eigenvalues ---    0.36166   0.36252   0.36276   0.36310   0.36417
     Eigenvalues ---    0.36470   0.36612   0.37251   0.39293   0.40949
     Eigenvalues ---    0.42197   0.42309   0.42485   0.42766   0.43483
     Eigenvalues ---    0.45305   0.47471   0.47598   0.47830   0.47930
     Eigenvalues ---    0.48061   0.49035   0.51692   0.51773   0.52002
     Eigenvalues ---    0.54707   0.56105   0.75505   0.82464   2.43574
 Eigenvalue     1 is   8.42D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42100  -0.41546  -0.40787  -0.40549  -0.39995
                          D93       D76       D77       D31       D89
   1                   -0.39236   0.02975   0.02459   0.02138  -0.01866
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    97   96   95   94   93   92   91   90   89   88
 RFO step:  Lambda=-4.26837663D-10.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 DIIS inversion failure, remove point   4.
 DIIS inversion failure, remove point   3.
 RFO-DIIS uses    2 points instead of   10
 EnCoef did    54 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.00074    0.00000    0.00000    0.08280    0.00009
                  En-DIIS coefs:    0.00000    0.00000    0.09087    0.31921    0.50629
 Iteration  1 RMS(Cart)=  0.02416491 RMS(Int)=  0.00072358
 Iteration  2 RMS(Cart)=  0.00075199 RMS(Int)=  0.00000130
 Iteration  3 RMS(Cart)=  0.00000087 RMS(Int)=  0.00000113
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62788  -0.00000   0.00004   0.00000   0.00004   2.62792
    R2        2.62678   0.00000  -0.00001   0.00000  -0.00001   2.62677
    R3        2.04941   0.00000   0.00001   0.00000   0.00001   2.04941
    R4        2.62487   0.00000  -0.00002   0.00000  -0.00002   2.62485
    R5        2.04975   0.00000   0.00002   0.00000   0.00002   2.04977
    R6        2.63724  -0.00000   0.00008   0.00000   0.00008   2.63732
    R7        2.04864   0.00000   0.00003   0.00000   0.00003   2.04866
    R8        2.63224  -0.00000  -0.00001   0.00000  -0.00002   2.63222
    R9        2.89761  -0.00000   0.00005   0.00000   0.00005   2.89766
   R10        2.62489  -0.00000   0.00003   0.00000   0.00003   2.62492
   R11        4.06246  -0.00000  -0.00054   0.00000  -0.00054   4.06192
   R12        2.04636  -0.00000  -0.00005   0.00000  -0.00005   2.04631
   R13        4.03046  -0.00000  -0.00075   0.00000  -0.00075   4.02972
   R14        2.37379  -0.00000  -0.00003   0.00000  -0.00003   2.37375
   R15        2.34826  -0.00000   0.00007   0.00000   0.00007   2.34833
   R16        2.53355  -0.00000  -0.00023   0.00000  -0.00023   2.53332
   R17        2.83345  -0.00000   0.00011   0.00000   0.00011   2.83356
   R18        3.41256   0.00000  -0.00037   0.00000  -0.00037   3.41219
   R19        2.64431  -0.00000  -0.00006   0.00000  -0.00006   2.64426
   R20        2.64173  -0.00000  -0.00016   0.00000  -0.00016   2.64156
   R21        2.62533  -0.00000  -0.00006   0.00000  -0.00006   2.62527
   R22        2.05005   0.00000   0.00005   0.00000   0.00005   2.05010
   R23        2.62930   0.00000   0.00008   0.00000   0.00008   2.62939
   R24        2.04936   0.00000   0.00002   0.00000   0.00002   2.04938
   R25        2.63189   0.00000   0.00008   0.00000   0.00008   2.63197
   R26        2.05022  -0.00000  -0.00001   0.00000  -0.00001   2.05021
   R27        2.62780   0.00000  -0.00005   0.00000  -0.00005   2.62775
   R28        2.05021  -0.00000  -0.00000   0.00000  -0.00000   2.05021
   R29        2.04980   0.00000   0.00000   0.00000   0.00000   2.04980
   R30        2.63358   0.00000  -0.00077   0.00000  -0.00077   2.63282
   R31        2.62438  -0.00000   0.00079   0.00000   0.00079   2.62517
   R32        2.04948   0.00000   0.00001   0.00000   0.00001   2.04949
   R33        2.63398   0.00000   0.00077   0.00000   0.00077   2.63475
   R34        3.36560   0.00000  -0.00016   0.00000  -0.00016   3.36543
   R35        2.62596   0.00000  -0.00080   0.00000  -0.00080   2.62516
   R36        2.05013   0.00000  -0.00004   0.00000  -0.00004   2.05009
   R37        2.63560  -0.00000   0.00073   0.00000   0.00073   2.63632
   R38        2.05182  -0.00000   0.00004   0.00000   0.00004   2.05186
   R39        2.63898   0.00000  -0.00082   0.00000  -0.00082   2.63816
   R40        2.84339  -0.00000   0.00001   0.00000   0.00001   2.84340
   R41        2.05227   0.00000  -0.00008   0.00000  -0.00008   2.05219
   R42        2.06414  -0.00000   0.00013   0.00000   0.00013   2.06427
   R43        2.06984  -0.00000   0.00045   0.00000   0.00045   2.07029
   R44        2.06568   0.00000  -0.00059   0.00000  -0.00059   2.06509
    A1        2.09115  -0.00000   0.00001   0.00000   0.00001   2.09116
    A2        2.10441  -0.00000  -0.00004   0.00000  -0.00004   2.10437
    A3        2.08762   0.00000   0.00003   0.00000   0.00003   2.08765
    A4        2.09364  -0.00000  -0.00001   0.00000  -0.00001   2.09363
    A5        2.09600   0.00000  -0.00003   0.00000  -0.00003   2.09597
    A6        2.09349   0.00000   0.00004   0.00000   0.00004   2.09353
    A7        2.11990  -0.00000  -0.00002   0.00000  -0.00002   2.11988
    A8        2.10776   0.00000  -0.00003   0.00000  -0.00003   2.10773
    A9        2.05549  -0.00000   0.00005   0.00000   0.00005   2.05554
   A10        2.04595   0.00000   0.00003   0.00000   0.00003   2.04598
   A11        2.08731   0.00000  -0.00001   0.00000  -0.00001   2.08730
   A12        2.14900  -0.00000  -0.00013   0.00000  -0.00012   2.14888
   A13        2.13492   0.00000  -0.00003   0.00000  -0.00003   2.13489
   A14        2.11160  -0.00000  -0.00008   0.00000  -0.00008   2.11152
   A15        2.03665   0.00000   0.00011   0.00000   0.00011   2.03676
   A16        2.07994   0.00000   0.00002   0.00000   0.00002   2.07996
   A17        2.09715  -0.00000   0.00005   0.00000   0.00005   2.09719
   A18        2.10605   0.00000  -0.00006   0.00000  -0.00006   2.10599
   A19        2.05066   0.00000   0.00094   0.00000   0.00094   2.05160
   A20        2.00527  -0.00000  -0.00011   0.00000  -0.00011   2.00516
   A21        2.04369   0.00000  -0.00003   0.00000  -0.00003   2.04367
   A22        2.23388   0.00000   0.00013   0.00000   0.00013   2.23400
   A23        2.20474  -0.00000   0.00184   0.00000   0.00184   2.20658
   A24        2.01744  -0.00000  -0.00058   0.00000  -0.00058   2.01686
   A25        2.30622  -0.00000   0.00125   0.00000   0.00125   2.30747
   A26        1.95947   0.00000  -0.00067   0.00000  -0.00067   1.95881
   A27        2.11477   0.00000  -0.00032   0.00000  -0.00032   2.11446
   A28        2.09946  -0.00000   0.00006   0.00000   0.00006   2.09953
   A29        2.06868   0.00000   0.00025   0.00000   0.00025   2.06893
   A30        2.10660  -0.00000  -0.00012   0.00000  -0.00012   2.10647
   A31        2.08767   0.00000  -0.00009   0.00000  -0.00009   2.08758
   A32        2.08887  -0.00000   0.00021   0.00000   0.00021   2.08909
   A33        2.10774  -0.00000  -0.00013   0.00000  -0.00013   2.10761
   A34        2.08027  -0.00000  -0.00005   0.00000  -0.00005   2.08022
   A35        2.09515   0.00000   0.00018   0.00000   0.00018   2.09533
   A36        2.09951   0.00000  -0.00005   0.00000  -0.00005   2.09946
   A37        2.08792   0.00000   0.00008   0.00000   0.00008   2.08801
   A38        2.09575  -0.00000  -0.00003   0.00000  -0.00003   2.09572
   A39        2.09813  -0.00000  -0.00005   0.00000  -0.00005   2.09808
   A40        2.08827   0.00000   0.00008   0.00000   0.00008   2.08835
   A41        2.09675   0.00000  -0.00002   0.00000  -0.00002   2.09673
   A42        2.08558  -0.00000   0.00010   0.00000   0.00010   2.08568
   A43        2.09809   0.00000  -0.00006   0.00000  -0.00006   2.09803
   A44        2.09950   0.00000  -0.00004   0.00000  -0.00004   2.09946
   A45        2.09335   0.00000   0.00001   0.00000   0.00001   2.09336
   A46        2.09834  -0.00000  -0.00001   0.00000  -0.00001   2.09834
   A47        2.09126   0.00000  -0.00001   0.00000  -0.00001   2.09125
   A48        2.08216   0.00000  -0.00005   0.00000  -0.00005   2.08211
   A49        2.15054   0.00000   0.00103   0.00000   0.00103   2.15157
   A50        2.04965  -0.00000  -0.00093   0.00000  -0.00093   2.04872
   A51        2.09700  -0.00000   0.00000   0.00000   0.00000   2.09700
   A52        2.09808   0.00000  -0.00006   0.00000  -0.00006   2.09802
   A53        2.08785   0.00000   0.00005   0.00000   0.00005   2.08790
   A54        2.11639   0.00000   0.00007   0.00000   0.00007   2.11646
   A55        2.07898  -0.00000   0.00003   0.00000   0.00003   2.07901
   A56        2.08753  -0.00000  -0.00010   0.00000  -0.00010   2.08743
   A57        2.05718   0.00000  -0.00007   0.00000  -0.00007   2.05711
   A58        2.11747   0.00000  -0.00134   0.00000  -0.00133   2.11613
   A59        2.10850  -0.00000   0.00135   0.00000   0.00136   2.10986
   A60        2.12002  -0.00000   0.00005   0.00000   0.00005   2.12007
   A61        2.07783   0.00000  -0.00017   0.00000  -0.00017   2.07765
   A62        2.08534   0.00000   0.00012   0.00000   0.00012   2.08546
   A63        1.83896  -0.00000   0.00119   0.00000   0.00119   1.84015
   A64        1.94165  -0.00000   0.00011   0.00000   0.00011   1.94176
   A65        1.93380  -0.00000  -0.00103   0.00000  -0.00103   1.93277
   A66        1.93993   0.00000   0.00110   0.00000   0.00110   1.94102
   A67        1.88062   0.00000  -0.00209   0.00000  -0.00209   1.87854
   A68        1.89071  -0.00000   0.00129   0.00000   0.00130   1.89201
   A69        1.87460   0.00000   0.00058   0.00000   0.00058   1.87518
    D1        0.01937  -0.00000   0.00038   0.00000   0.00038   0.01976
    D2       -3.13349  -0.00000   0.00001   0.00000   0.00001  -3.13348
    D3       -3.12578   0.00000   0.00031   0.00000   0.00031  -3.12547
    D4        0.00454   0.00000  -0.00006   0.00000  -0.00006   0.00448
    D5       -0.00231   0.00000  -0.00007   0.00000  -0.00007  -0.00238
    D6        3.12942   0.00000   0.00025   0.00000   0.00025   3.12967
    D7       -3.14038   0.00000   0.00000   0.00000   0.00000  -3.14038
    D8       -0.00865   0.00000   0.00032   0.00000   0.00032  -0.00833
    D9       -0.00339  -0.00000  -0.00056   0.00000  -0.00056  -0.00395
   D10        3.12987   0.00000  -0.00039   0.00000  -0.00039   3.12947
   D11       -3.13373  -0.00000  -0.00019   0.00000  -0.00019  -3.13391
   D12       -0.00047   0.00000  -0.00002   0.00000  -0.00002  -0.00049
   D13       -0.02871   0.00000   0.00041   0.00000   0.00041  -0.02830
   D14        3.06802   0.00000  -0.00192   0.00000  -0.00191   3.06611
   D15        3.12098  -0.00000   0.00024   0.00000   0.00024   3.12122
   D16       -0.06547   0.00000  -0.00208   0.00000  -0.00208  -0.06755
   D17        0.04663   0.00000  -0.00009   0.00000  -0.00009   0.04655
   D18       -3.08888  -0.00000   0.00096   0.00000   0.00096  -3.08792
   D19       -3.04838  -0.00000   0.00232   0.00000   0.00232  -3.04605
   D20        0.09930  -0.00000   0.00337   0.00000   0.00337   0.10266
   D21       -2.75492  -0.00000   0.00358   0.00000   0.00358  -2.75134
   D22        0.36059   0.00000   0.00323   0.00000   0.00323   0.36383
   D23        0.33903  -0.00000   0.00112   0.00000   0.00112   0.34015
   D24       -2.82864   0.00000   0.00077   0.00000   0.00077  -2.82787
   D25       -0.03177  -0.00000  -0.00008   0.00000  -0.00008  -0.03184
   D26        3.11974  -0.00000  -0.00040   0.00000  -0.00040   3.11934
   D27        3.10399  -0.00000  -0.00108   0.00000  -0.00108   3.10291
   D28       -0.02768  -0.00000  -0.00141   0.00000  -0.00141  -0.02909
   D29        2.54755  -0.00000  -0.00336   0.00000  -0.00336   2.54418
   D30       -0.58830  -0.00000  -0.00237   0.00000  -0.00237  -0.59067
   D31       -0.42730  -0.00001   0.00744   0.00000   0.00744  -0.41986
   D32       -3.07966  -0.00000  -0.00079   0.00000  -0.00079  -3.08045
   D33        0.07394  -0.00000  -0.00054   0.00000  -0.00054   0.07341
   D34        2.27283  -0.00000  -0.00680   0.00000  -0.00680   2.26603
   D35       -0.84348  -0.00000  -0.00668   0.00000  -0.00668  -0.85016
   D36       -0.87839  -0.00000  -0.00699   0.00000  -0.00699  -0.88538
   D37        2.28849   0.00000  -0.00687   0.00000  -0.00687   2.28162
   D38       -0.90404   0.00000   0.00190   0.00000   0.00190  -0.90214
   D39        2.24926   0.00000   0.00215   0.00000   0.00215   2.25141
   D40       -3.09758   0.00000   0.00013   0.00000   0.00013  -3.09745
   D41        0.03392   0.00000  -0.00001   0.00000  -0.00001   0.03390
   D42        0.01916   0.00000   0.00001   0.00000   0.00001   0.01917
   D43       -3.13253  -0.00000  -0.00013   0.00000  -0.00013  -3.13266
   D44        3.10257  -0.00000   0.00013   0.00000   0.00013   3.10270
   D45       -0.04662   0.00000   0.00056   0.00000   0.00056  -0.04606
   D46       -0.01440   0.00000   0.00025   0.00000   0.00025  -0.01415
   D47        3.11960   0.00000   0.00068   0.00000   0.00068   3.12028
   D48       -0.01250  -0.00000  -0.00019   0.00000  -0.00019  -0.01269
   D49        3.12850  -0.00000  -0.00013   0.00000  -0.00013   3.12836
   D50        3.13919   0.00000  -0.00004   0.00000  -0.00004   3.13915
   D51       -0.00300   0.00000   0.00002   0.00000   0.00002  -0.00298
   D52        0.00294  -0.00000  -0.00034   0.00000  -0.00034   0.00259
   D53        3.13679   0.00000  -0.00000   0.00000  -0.00000   3.13678
   D54       -3.13099  -0.00000  -0.00077   0.00000  -0.00077  -3.13177
   D55        0.00285  -0.00000  -0.00043   0.00000  -0.00043   0.00242
   D56        0.00067  -0.00000   0.00010   0.00000   0.00010   0.00077
   D57       -3.13396  -0.00000  -0.00003   0.00000  -0.00003  -3.13399
   D58       -3.14032   0.00000   0.00005   0.00000   0.00005  -3.14027
   D59        0.00824   0.00000  -0.00009   0.00000  -0.00009   0.00815
   D60        0.00407   0.00000   0.00016   0.00000   0.00016   0.00424
   D61        3.13870   0.00000   0.00029   0.00000   0.00029   3.13899
   D62       -3.12973  -0.00000  -0.00018   0.00000  -0.00018  -3.12992
   D63        0.00489  -0.00000  -0.00005   0.00000  -0.00005   0.00484
   D64       -0.02004   0.00000  -0.00037   0.00000  -0.00037  -0.02041
   D65       -3.11668  -0.00000  -0.00175   0.00000  -0.00175  -3.11843
   D66       -3.13884   0.00000   0.00038   0.00000   0.00038  -3.13846
   D67        0.04771  -0.00000  -0.00100   0.00000  -0.00100   0.04671
   D68        0.02108  -0.00000   0.00042   0.00000   0.00042   0.02150
   D69       -3.12018   0.00000   0.00094   0.00000   0.00094  -3.11924
   D70        3.13996  -0.00000  -0.00032   0.00000  -0.00032   3.13964
   D71       -0.00130  -0.00000   0.00020   0.00000   0.00020  -0.00109
   D72        0.00267   0.00000   0.00047   0.00000   0.00047   0.00313
   D73        3.11983  -0.00000   0.00024   0.00000   0.00024   3.12007
   D74        3.10189   0.00000   0.00182   0.00000   0.00182   3.10370
   D75       -0.06414   0.00000   0.00159   0.00000   0.00159  -0.06255
   D76       -0.51824   0.00000   0.00960   0.00000   0.00960  -0.50864
   D77        2.66752   0.00000   0.00823   0.00000   0.00823   2.67575
   D78        0.01436  -0.00000  -0.00061   0.00000  -0.00061   0.01375
   D79        3.12991  -0.00000  -0.00075   0.00000  -0.00075   3.12917
   D80       -3.10294   0.00000  -0.00039   0.00000  -0.00039  -3.10333
   D81        0.01261   0.00000  -0.00053   0.00000  -0.00053   0.01208
   D82       -0.01348   0.00000   0.00064   0.00000   0.00064  -0.01284
   D83        3.13799   0.00000   0.00493   0.00000   0.00494  -3.14025
   D84       -3.12891  -0.00000   0.00077   0.00000   0.00077  -3.12813
   D85        0.02257  -0.00000   0.00507   0.00000   0.00507   0.02764
   D86       -0.00426   0.00000  -0.00054   0.00000  -0.00054  -0.00480
   D87        3.13700  -0.00000  -0.00107   0.00000  -0.00107   3.13593
   D88        3.12751   0.00000  -0.00485   0.00000  -0.00484   3.12267
   D89       -0.01442  -0.00000  -0.00537   0.00000  -0.00537  -0.01979
   D90       -0.32058  -0.00000  -0.09150   0.00000  -0.09150  -0.41209
   D91        1.77108  -0.00000  -0.09474   0.00000  -0.09474   1.67634
   D92       -2.42915  -0.00000  -0.09398   0.00000  -0.09398  -2.52313
   D93        2.83118  -0.00000  -0.08706   0.00000  -0.08706   2.74412
   D94       -1.36034  -0.00000  -0.09030   0.00000  -0.09030  -1.45065
   D95        0.72261  -0.00000  -0.08954   0.00000  -0.08954   0.63307
         Item               Value     Threshold  Converged?
 Maximum Force            0.000006     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.174048     0.001800     NO 
 RMS     Displacement     0.024178     0.001200     NO 
 Predicted change in Energy=-2.893714D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.464861   -2.857134    2.222745
      2          6           0       -2.813453   -2.526125    2.297561
      3          6           0       -3.430852   -1.886434    1.230335
      4          6           0       -2.725977   -1.557895    0.071485
      5          6           0       -1.368082   -1.866888    0.042374
      6          6           0       -0.733609   -2.524964    1.088235
      7          1           0       -0.976384   -3.369983    3.044038
      8          1           0       -3.386510   -2.776473    3.183835
      9          1           0       -4.484023   -1.632405    1.270145
     10          1           0        0.319435   -2.770172    1.028600
     11         53           0       -0.146185   -1.326316   -1.641371
     12          6           0       -3.470951   -0.942560   -1.119151
     13          8           0       -2.899901   -1.081923   -2.229267
     14          8           0       -4.563619   -0.399508   -0.883714
     15          6           0        1.880465   -0.786262   -1.256270
     16          6           0        2.372909   -0.313818   -0.102387
     17          6           0        3.823498    0.065191   -0.125086
     18          6           0        4.253980    1.309527    0.348513
     19          6           0        4.773876   -0.814088   -0.652010
     20          6           0        5.593193    1.671573    0.275056
     21          1           0        3.532300    2.002041    0.768676
     22          6           0        6.116100   -0.453774   -0.720089
     23          1           0        4.454749   -1.789075   -1.003666
     24          6           0        6.530657    0.791009   -0.259356
     25          1           0        5.906167    2.645599    0.636144
     26          1           0        6.839257   -1.151942   -1.128341
     27          1           0        7.577054    1.072282   -0.309595
     28          6           0        0.021835    1.786814    0.143170
     29          6           0        0.150621    0.902016    1.211640
     30          6           0       -0.895187    0.779056    2.125477
     31          6           0       -2.052926    1.530089    1.966118
     32          6           0       -2.205731    2.405569    0.890738
     33          6           0       -1.149649    2.516371   -0.015564
     34          1           0        0.824784    1.892250   -0.578215
     35          1           0       -0.818833    0.080022    2.951580
     36          1           0       -2.861584    1.412543    2.681110
     37          1           0       -1.242511    3.186177   -0.865315
     38         16           0        1.623400   -0.050867    1.519178
     39          6           0       -3.459207    3.220112    0.719470
     40          1           0       -4.306015    2.755828    1.229981
     41          1           0       -3.329512    4.224309    1.137798
     42          1           0       -3.714360    3.335782   -0.336810
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390634   0.000000
     3  C    2.406711   1.389013   0.000000
     4  C    2.811824   2.429102   1.395608   0.000000
     5  C    2.396659   2.758543   2.380474   1.392912   0.000000
     6  C    1.390029   2.405872   2.775435   2.436911   1.389045
     7  H    1.084503   2.155028   3.393354   3.896256   3.379751
     8  H    2.150101   1.084689   2.147160   3.407045   3.843199
     9  H    3.394518   2.155255   1.084105   2.129099   3.357305
    10  H    2.148780   3.388924   3.858283   3.414707   2.153202
    11  I    4.360470   4.906021   4.398803   3.105291   2.149475
    12  C    4.342610   3.822814   2.532310   1.533375   2.574020
    13  O    5.003111   4.752406   3.591378   2.355899   2.850086
    14  O    5.029146   4.207861   2.821934   2.373013   3.636248
    15  C    5.251977   6.139194   5.966882   4.855684   3.661596
    16  C    5.157827   6.128001   6.158971   5.251343   4.053146
    17  C    6.482209   7.525506   7.633584   6.750457   5.541973
    18  C    7.319765   8.274033   8.369494   7.551070   6.464589
    19  C    7.166596   8.318569   8.485913   7.571294   6.270104
    20  C    8.609228   9.611602   9.747070   8.926338   7.812439
    21  H    7.120218   7.944202   7.988670   7.233619   6.285687
    22  C    8.479822   9.650790   9.848907   8.945837   7.654490
    23  H    6.825853   8.016739   8.196521   7.264450   5.916554
    24  C    9.132255  10.239804  10.422070   9.555736   8.339396
    25  H    9.334314  10.273208  10.395784   9.617802   8.580781
    26  H    9.115691  10.334407  10.563047   9.648735   8.321185
    27  H   10.178865  11.300815  11.502147  10.640278   9.422211
    28  C    5.301052   5.593005   5.157105   4.329283   3.910443
    29  C    4.214656   4.660162   4.539026   3.952965   3.367561
    30  C    3.681830   3.825386   3.786253   3.609988   3.400583
    31  C    4.433893   4.140185   3.756686   3.684872   3.963490
    32  C    5.478975   5.164308   4.476330   4.080548   4.435680
    33  C    5.829575   5.791853   5.112812   4.369443   4.389081
    34  H    5.970302   6.405380   5.971578   4.993347   4.396010
    35  H    3.094421   3.346379   3.694899   3.822946   3.543390
    36  H    4.515648   3.957592   3.648570   3.956265   4.466335
    37  H    6.790225   6.715805   5.908635   5.058111   5.135477
    38  S    4.231725   5.139887   5.384998   4.825353   3.798400
    39  C    6.570402   5.993882   5.132115   4.877178   5.541555
    40  H    6.368915   5.591645   4.724035   4.737809   5.604584
    41  H    7.402761   6.868750   6.112284   5.910598   6.492291
    42  H    7.068506   6.489492   5.459658   5.009160   5.719841
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144333   0.000000
     8  H    3.390086   2.486063   0.000000
     9  H    3.859451   4.297605   2.485082   0.000000
    10  H    1.082859   2.470002   4.287086   4.942274   0.000000
    11  I    3.038515   5.178693   5.990431   5.233302   3.070874
    12  C    3.856112   5.426545   4.678253   2.685319   4.724408
    13  O    4.216753   6.061591   5.692974   3.880510   4.881393
    14  O    4.803658   6.092554   4.855975   2.483038   5.755103
    15  C    3.918312   5.773201   7.170530   6.899670   3.404900
    16  C    3.994647   5.518868   7.073531   7.116181   3.395521
    17  C    5.380360   6.699450   8.426638   8.593218   4.652820
    18  C    6.334552   7.518004   9.116553   9.265909   5.708512
    19  C    6.023947   7.297867   9.228031   9.490681   5.147112
    20  C    7.635484   8.731775  10.434615  10.651609   6.936098
    21  H    6.228472   7.373204   8.748549   8.816014   5.758826
    22  C    7.380946   8.542614  10.532576  10.849553   6.482664
    23  H    5.642397   6.955601   8.944019   9.224772   4.710996
    24  C    8.098224   9.196843  11.087502  11.381366   7.274622
    25  H    8.427677   9.452761  11.056376  11.254303   7.790775
    26  H    8.009163   9.133055  11.216072  11.584483   7.055433
    27  H    9.163036  10.204993  12.133289  12.461160   8.320352
    28  C    4.478312   6.000336   6.456473   5.767486   4.651739
    29  C    3.541368   4.783074   5.471026   5.282674   3.680621
    30  C    3.466775   4.250279   4.468624   4.407548   3.908385
    31  C    4.353704   5.131429   4.669878   4.049195   4.999929
    32  C    5.149399   6.285300   5.788444   4.651859   5.760535
    33  C    5.177502   6.636291   6.576769   5.475714   5.585341
    34  H    4.971663   6.637471   7.327004   6.634988   4.957360
    35  H    3.203946   3.454838   3.847918   4.381010   3.621756
    36  H    4.750736   5.153470   4.251603   3.727578   5.508610
    37  H    6.057431   7.637873   7.519677   6.187594   6.442413
    38  S    3.444178   4.483370   5.941313   6.313786   3.055424
    39  C    6.369520   7.416022   6.483626   4.990032   7.089232
    40  H    6.377221   7.204360   5.938803   4.392025   7.209162
    41  H    7.231450   8.175833   7.293865   5.970889   7.889836
    42  H    6.727851   7.993368   7.061309   5.278027   7.444362
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387337   0.000000
    13  O    2.826358   1.256136   0.000000
    14  O    4.576761   1.242682   2.245922   0.000000
    15  C    2.132434   5.355454   4.887334   6.466421   0.000000
    16  C    3.120811   5.964883   5.737258   6.980920   1.340578
    17  C    4.471442   7.430526   7.137754   8.434168   2.404147
    18  C    5.501705   8.179272   7.971323   9.065828   3.549821
    19  C    5.044622   8.259049   7.838770   9.349566   2.955965
    20  C    6.752814   9.536049   9.272865  10.430387   4.708531
    21  H    5.515210   7.828160   7.737680   8.604751   3.821465
    22  C    6.389546   9.607794   9.162993  10.681110   4.282363
    23  H    4.667913   7.971615   7.489528   9.125582   2.774235
    24  C    7.139555  10.187084   9.814471  11.175425   5.010579
    25  H    7.589081  10.192463   9.982577  11.009045   5.618289
    26  H    7.006426  10.312338   9.801435  11.430292   4.973902
    27  H    8.196056  11.259369  10.867029  12.243028   6.066424
    28  C    3.592269   4.608958   4.732298   5.182749   3.468956
    29  C    3.632248   4.685172   5.008147   5.320576   3.454449
    30  C    4.379810   4.486216   5.142559   4.888930   4.646577
    31  C    4.980832   4.200438   5.014104   4.260102   5.587561
    32  C    4.957849   4.104924   4.730634   4.071458   5.611990
    33  C    4.291438   4.309357   4.572919   4.572880   4.650627
    34  H    3.525940   5.175143   5.044299   5.863478   2.957812
    35  H    4.850303   4.964903   5.702818   5.381714   5.073722
    36  H    5.792977   4.512187   5.507780   4.346081   6.544061
    37  H    4.708162   4.698600   4.777445   4.887457   5.068145
    38  S    3.840218   5.805886   5.964408   6.646401   2.882707
    39  C    6.100795   4.550660   5.245511   4.109936   6.961802
    40  H    6.497134   4.460249   5.354614   3.806600   7.549860
    41  H    6.976159   5.640068   6.299031   5.195115   7.614542
    42  H    6.014060   4.356090   4.874511   3.869463   7.009902
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499456   0.000000
    18  C    2.525270   1.399280   0.000000
    19  C    2.513364   1.397855   2.404387   0.000000
    20  C    3.801904   2.423304   1.389232   2.776553   0.000000
    21  H    2.732424   2.152903   1.084866   3.389755   2.144796
    22  C    3.796396   2.424743   2.778243   1.391411   2.404339
    23  H    2.706057   2.146785   3.386744   1.084483   3.860994
    24  C    4.304898   2.805985   2.412804   2.411803   1.392777
    25  H    4.667707   3.402277   2.144188   3.861458   1.084925
    26  H    4.658679   3.403342   3.863105   2.146354   3.390344
    27  H    5.389558   3.890689   3.395911   3.396093   2.153293
    28  C    3.162357   4.181935   4.263920   5.475298   5.574110
    29  C    2.853679   3.997141   4.212910   5.271877   5.575931
    30  C    4.103438   5.276421   5.472927   6.510823   6.805860
    31  C    5.221755   6.407138   6.514780   7.678215   7.832167
    32  C    5.417131   6.546821   6.574434   7.839718   7.857547
    33  C    4.519505   5.545491   5.548714   6.825333   6.801770
    34  H    2.736757   3.540587   3.599691   4.788010   4.849175
    35  H    4.434979   5.569320   5.832758   6.712949   7.128176
    36  H    6.174795   7.374307   7.488850   8.623678   8.794285
    37  H    5.089527   5.996076   5.933515   7.228037   7.093752
    38  S    1.805653   2.749092   3.184507   3.901547   4.502655
    39  C    6.868602   7.981516   7.954948   9.270350   9.194642
    40  H    7.470339   8.669758   8.725955   9.936328  10.004090
    41  H    7.392581   8.370106   8.162614   9.708437   9.320700
    42  H    7.101365   8.219543   8.250443   9.453619   9.474942
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.863091   0.000000
    23  H    4.285402   2.150240   0.000000
    24  C    3.393169   1.390546   3.394146   0.000000
    25  H    2.463124   3.389625   4.945900   2.152071   0.000000
    26  H    4.947953   1.084925   2.471307   2.150680   4.290149
    27  H    4.288025   2.152148   4.291607   1.084705   2.482259
    28  C    3.572246   6.550230   5.809728   6.596849   5.967068
    29  C    3.583577   6.415347   5.538508   6.548359   6.041323
    30  C    4.789493   7.666503   6.708849   7.799406   7.208364
    31  C    5.731610   8.825214   7.885829   8.898138   8.146187
    32  C    5.753498   8.945584   8.096036   8.958460   8.119442
    33  C    4.774957   7.880941   7.136000   7.875495   7.087028
    34  H    3.026022   5.789817   5.187467   5.819914   5.278509
    35  H    5.233696   7.865074   6.851873   8.051746   7.561022
    36  H    6.699751   9.780087   8.795264   9.861381   9.087121
    37  H    5.183717   8.210937   7.565120   8.156357   7.324630
    38  S    2.901996   5.035972   4.171649   5.287070   5.137390
    39  C    7.096992  10.356461   9.523228  10.327441   9.383350
    40  H    7.887977  11.078123  10.119106  11.113600  10.230028
    41  H    7.222132  10.703074  10.066846  10.533875   9.383057
    42  H    7.450842  10.542560   9.666603  10.556621   9.694201
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482310   0.000000
    28  C    7.531949   7.602426   0.000000
    29  C    7.377811   7.582549   1.393227   0.000000
    30  C    8.610325   8.820115   2.405420   1.394250   0.000000
    31  C    9.789784   9.905805   2.773749   2.412329   1.389174
    32  C    9.926951   9.945921   2.429767   2.813546   2.426447
    33  C    8.861005   8.850265   1.389182   2.408915   2.768947
    34  H    6.763404   6.807177   1.084545   2.153750   3.392263
    35  H    8.764121   9.061499   3.392201   2.154740   1.084862
    36  H   10.732884  10.863943   3.859447   3.390186   2.139334
    37  H    9.176242   9.086369   2.138651   3.387026   3.854828
    38  S    5.952049   6.328655   2.799192   1.780910   2.720230
    39  C   11.339648  11.290315   3.808428   4.318178   3.809174
    40  H   12.043647  12.100081   4.566228   4.826858   4.042683
    41  H   11.723622  11.444798   4.261713   4.811903   4.332576
    42  H   11.495434  11.516085   4.072940   4.822758   4.532928
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.395083   0.000000
    33  C    2.390758   1.396055   0.000000
    34  H    3.858238   3.406661   2.145807   0.000000
    35  H    2.144018   3.402752   3.853463   4.294775   0.000000
    36  H    1.085799   2.149808   3.379528   4.943948   2.453894
    37  H    3.378818   2.149620   1.085974   2.455683   4.939270
    38  S    4.026729   4.592521   4.078718   2.968594   2.834326
    39  C    2.527437   1.504665   2.523804   4.669024   4.670552
    40  H    2.668473   2.156145   3.401671   5.508215   4.720623
    41  H    3.094286   2.152148   2.999849   5.063731   5.173822
    42  H    3.365170   2.155953   2.711526   4.769265   5.458714
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283026   0.000000
    38  S    4.858676   4.937378   0.000000
    39  C    2.733587   2.725149   6.096862   0.000000
    40  H    2.448790   3.736379   6.566516   1.092367   0.000000
    41  H    3.241420   3.073395   6.553923   1.095550   1.765926
    42  H    3.678848   2.532141   6.588305   1.092799   1.772354
                   41         42
    41  H    0.000000
    42  H    1.764102   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.924258   -0.997273    3.066019
      2          6           0       -3.233584   -0.585307    2.842832
      3          6           0       -3.726910   -0.514363    1.546316
      4          6           0       -2.934155   -0.844694    0.446252
      5          6           0       -1.615630   -1.215677    0.699371
      6          6           0       -1.106158   -1.314201    1.987850
      7          1           0       -1.533472   -1.070599    4.075007
      8          1           0       -3.873532   -0.329669    3.680487
      9          1           0       -4.748935   -0.205675    1.358003
     10          1           0       -0.082346   -1.624968    2.154637
     11         53           0       -0.260839   -1.653597   -0.910911
     12          6           0       -3.550474   -0.847274   -0.957808
     13          8           0       -2.941366   -1.551242   -1.801191
     14          8           0       -4.591840   -0.188860   -1.120003
     15          6           0        1.788581   -1.127169   -0.646287
     16          6           0        2.268054   -0.181649    0.174229
     17          6           0        3.749268    0.041919    0.107943
     18          6           0        4.281216    1.327282   -0.043239
     19          6           0        4.629378   -1.042511    0.166381
     20          6           0        5.652613    1.518412   -0.155963
     21          1           0        3.614439    2.182163   -0.082238
     22          6           0        6.003315   -0.850438    0.059457
     23          1           0        4.229645   -2.041276    0.303447
     24          6           0        6.520141    0.430024   -0.104632
     25          1           0        6.045658    2.521379   -0.284945
     26          1           0        6.670372   -1.704468    0.111695
     27          1           0        7.591156    0.581483   -0.185707
     28          6           0        0.136688    1.916153   -0.853878
     29          6           0        0.119301    1.664774    0.516372
     30          6           0       -0.978531    2.075342    1.271444
     31          6           0       -2.043105    2.724487    0.658993
     32          6           0       -2.050189    2.965940   -0.715018
     33          6           0       -0.943787    2.547852   -1.456669
     34          1           0        0.981717    1.600791   -1.456134
     35          1           0       -1.016579    1.869522    2.335922
     36          1           0       -2.894731    3.026562    1.261026
     37          1           0       -0.923953    2.717738   -2.529089
     38         16           0        1.468516    0.892706    1.385378
     39          6           0       -3.202717    3.670609   -1.377694
     40          1           0       -4.117636    3.573540   -0.788826
     41          1           0       -2.991524    4.739844   -1.488901
     42          1           0       -3.390775    3.268328   -2.376200
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2627159           0.1132058           0.1011021
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.8835499577 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.8465250353 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.8411111313 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.20D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  9.04D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999971    0.007595    0.000046   -0.000519 Ang=   0.87 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37871427.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.12D-14 for    858.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.98D-15 for   1084    434.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.10D-14 for    858.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.18D-14 for   2859   2535.
 Error on total polarization charges =  0.06428
 SCF Done:  E(RwB97XD) =  -8316.25188581     A.U. after   15 cycles
            NFock= 15  Conv=0.27D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000016593   -0.000010120    0.000011996
      2        6           0.000000923   -0.000010924    0.000008062
      3        6          -0.000005413    0.000038810    0.000008324
      4        6          -0.000023597   -0.000077305    0.000014598
      5        6           0.000023449    0.000003448   -0.000010298
      6        6           0.000008918    0.000000776    0.000058586
      7        1           0.000001857    0.000002952    0.000001995
      8        1           0.000002971    0.000002461    0.000000420
      9        1           0.000009439    0.000005322    0.000000743
     10        1           0.000003907   -0.000008350   -0.000015889
     11       53          -0.000011580   -0.000003757   -0.000059021
     12        6          -0.000012580    0.000044255    0.000064893
     13        8          -0.000004953    0.000001357    0.000019234
     14        8          -0.000002583   -0.000070391   -0.000084214
     15        6          -0.000003428   -0.000029702   -0.000019503
     16        6           0.000007482    0.000035672   -0.000035076
     17        6          -0.000004049    0.000002432    0.000002021
     18        6           0.000006377   -0.000003353    0.000002476
     19        6          -0.000002176   -0.000000276   -0.000006873
     20        6           0.000000035    0.000001464   -0.000000165
     21        1          -0.000002766   -0.000002142    0.000001580
     22        6          -0.000002304    0.000001964   -0.000002494
     23        1           0.000002099   -0.000001166    0.000005025
     24        6           0.000002695   -0.000001821    0.000000590
     25        1           0.000000135    0.000001791   -0.000001939
     26        1           0.000001029   -0.000000300    0.000000274
     27        1           0.000000224    0.000000644   -0.000001226
     28        6           0.000049890   -0.000060290    0.000020671
     29        6           0.000031388    0.000037876   -0.000029491
     30        6          -0.000096099   -0.000019526   -0.000035026
     31        6          -0.000009857   -0.000032210    0.000025042
     32        6           0.000075949    0.000159440   -0.000083716
     33        6          -0.000035282    0.000008197    0.000011847
     34        1          -0.000000915    0.000006141    0.000002154
     35        1           0.000020488    0.000008451   -0.000009287
     36        1           0.000002088    0.000022705    0.000019594
     37        1           0.000008520    0.000012974    0.000014388
     38       16          -0.000001709    0.000010875    0.000060350
     39        6           0.000034904    0.000080142    0.000108559
     40        1          -0.000032665   -0.000044075   -0.000023910
     41        1           0.000003927   -0.000052940   -0.000015853
     42        1          -0.000030149   -0.000061501   -0.000029441
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000159440 RMS     0.000033292

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000389654 RMS     0.000059668
 Search for a local minimum.
 Step number  98 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   63   67   66   64
                                                     69   70   71   72   73
                                                     74   75   76   77   78
                                                     79   80   81   82   83
                                                     84   85   86   87   88
                                                     89   90   91   92   93
                                                     94   95   97   98
 DE= -7.80D-06 DEPred=-2.89D-06 R= 2.69D+00
 TightC=F SS=  1.41D+00  RLast= 2.25D-01 DXNew= 8.4090D-02 6.7460D-01
 Trust test= 2.69D+00 RLast= 2.25D-01 DXMaxT set to 8.41D-02
 ITU=  1 -1  1 -1 -1  0  1 -1  1 -1 -1  0  1  0 -1  1  1  1 -1  1
 ITU= -1  1 -1 -1  1  1 -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1  1 -1
 ITU=  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1 -1
 ITU=  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1  1
 ITU=  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00007   0.00394   0.00470   0.00596   0.01172
     Eigenvalues ---    0.01479   0.01537   0.01612   0.01705   0.01745
     Eigenvalues ---    0.01766   0.01825   0.01829   0.01884   0.02128
     Eigenvalues ---    0.02193   0.02235   0.02300   0.02368   0.02407
     Eigenvalues ---    0.02473   0.02550   0.02551   0.02681   0.02688
     Eigenvalues ---    0.02732   0.02763   0.02807   0.02898   0.02905
     Eigenvalues ---    0.02970   0.03105   0.03233   0.04919   0.05688
     Eigenvalues ---    0.05842   0.06804   0.10337   0.10567   0.10701
     Eigenvalues ---    0.11121   0.11209   0.11289   0.11467   0.11602
     Eigenvalues ---    0.11739   0.11819   0.12149   0.12229   0.12239
     Eigenvalues ---    0.12289   0.12469   0.12540   0.12622   0.14310
     Eigenvalues ---    0.14536   0.15039   0.15806   0.17066   0.18529
     Eigenvalues ---    0.18726   0.18862   0.19032   0.19266   0.19345
     Eigenvalues ---    0.19458   0.19496   0.19616   0.19908   0.20804
     Eigenvalues ---    0.21175   0.21873   0.22553   0.24359   0.25851
     Eigenvalues ---    0.27138   0.28244   0.29269   0.30629   0.31653
     Eigenvalues ---    0.32657   0.33583   0.34171   0.34299   0.34834
     Eigenvalues ---    0.35799   0.36026   0.36078   0.36083   0.36110
     Eigenvalues ---    0.36181   0.36219   0.36258   0.36285   0.36325
     Eigenvalues ---    0.36460   0.36551   0.37059   0.38472   0.40045
     Eigenvalues ---    0.42232   0.42280   0.42546   0.42602   0.43346
     Eigenvalues ---    0.46760   0.47396   0.47586   0.47877   0.47882
     Eigenvalues ---    0.48048   0.49958   0.51637   0.51733   0.53143
     Eigenvalues ---    0.54612   0.56065   0.74154   0.82370   2.88320
 Eigenvalue     1 is   7.25D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42036  -0.41537  -0.40760  -0.40627  -0.40127
                          D93       D76       D36       D37       D89
   1                   -0.39351   0.01932  -0.01739  -0.01734  -0.01684
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    98   97   96   95   94   93   92   91   90   89
 RFO step:  Lambda=-4.75379640D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 DIIS inversion failure, remove point   4.
 DIIS inversion failure, remove point   3.
 RFO-DIIS uses    2 points instead of   10
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T RFO-DIIS coefs:    0.04660    0.95340    0.00000    0.00000    0.00000
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.02331164 RMS(Int)=  0.00065147
 Iteration  2 RMS(Cart)=  0.00067757 RMS(Int)=  0.00000053
 Iteration  3 RMS(Cart)=  0.00000070 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62792   0.00001  -0.00004  -0.00000  -0.00004   2.62788
    R2        2.62677   0.00002   0.00001   0.00000   0.00001   2.62679
    R3        2.04941  -0.00000  -0.00001  -0.00000  -0.00001   2.04941
    R4        2.62485   0.00001   0.00002   0.00000   0.00002   2.62487
    R5        2.04977  -0.00000  -0.00002  -0.00000  -0.00002   2.04975
    R6        2.63732  -0.00001  -0.00008  -0.00000  -0.00008   2.63724
    R7        2.04866  -0.00001  -0.00003  -0.00000  -0.00003   2.04864
    R8        2.63222   0.00002   0.00001  -0.00000   0.00001   2.63224
    R9        2.89766   0.00001  -0.00005  -0.00000  -0.00005   2.89761
   R10        2.62492   0.00004  -0.00003  -0.00000  -0.00003   2.62489
   R11        4.06192   0.00006   0.00051  -0.00000   0.00051   4.06243
   R12        2.04631   0.00001   0.00005  -0.00000   0.00005   2.04636
   R13        4.02972   0.00006   0.00071   0.00002   0.00074   4.03045
   R14        2.37375  -0.00002   0.00003  -0.00000   0.00003   2.37378
   R15        2.34833  -0.00004  -0.00007  -0.00000  -0.00007   2.34826
   R16        2.53332   0.00009   0.00022   0.00001   0.00023   2.53355
   R17        2.83356   0.00000  -0.00011  -0.00000  -0.00011   2.83345
   R18        3.41219   0.00006   0.00035   0.00002   0.00037   3.41256
   R19        2.64426  -0.00000   0.00005   0.00000   0.00005   2.64431
   R20        2.64156   0.00000   0.00016   0.00000   0.00016   2.64172
   R21        2.62527   0.00000   0.00006   0.00000   0.00006   2.62533
   R22        2.05010   0.00000  -0.00005  -0.00000  -0.00005   2.05005
   R23        2.62939  -0.00000  -0.00008  -0.00000  -0.00008   2.62931
   R24        2.04938  -0.00000  -0.00002  -0.00000  -0.00002   2.04936
   R25        2.63197   0.00000  -0.00007  -0.00000  -0.00007   2.63189
   R26        2.05021   0.00000   0.00001   0.00000   0.00001   2.05022
   R27        2.62775  -0.00000   0.00005   0.00000   0.00005   2.62780
   R28        2.05021   0.00000   0.00000   0.00000   0.00000   2.05021
   R29        2.04980   0.00000  -0.00000   0.00000  -0.00000   2.04980
   R30        2.63282  -0.00002   0.00073   0.00000   0.00073   2.63355
   R31        2.62517   0.00005  -0.00075  -0.00000  -0.00075   2.62442
   R32        2.04949  -0.00000  -0.00001   0.00000  -0.00001   2.04948
   R33        2.63475   0.00001  -0.00073   0.00000  -0.00073   2.63402
   R34        3.36543   0.00001   0.00016   0.00001   0.00017   3.36560
   R35        2.62516  -0.00003   0.00077   0.00000   0.00077   2.62593
   R36        2.05009  -0.00001   0.00003   0.00000   0.00004   2.05013
   R37        2.63632   0.00003  -0.00069  -0.00000  -0.00069   2.63563
   R38        2.05186   0.00001  -0.00004   0.00000  -0.00004   2.05182
   R39        2.63816  -0.00002   0.00078   0.00000   0.00079   2.63895
   R40        2.84340  -0.00003  -0.00001  -0.00001  -0.00002   2.84339
   R41        2.05219  -0.00001   0.00007   0.00000   0.00007   2.05227
   R42        2.06427   0.00003  -0.00013   0.00000  -0.00012   2.06415
   R43        2.07029  -0.00005  -0.00043  -0.00001  -0.00044   2.06985
   R44        2.06509   0.00003   0.00056   0.00001   0.00057   2.06566
    A1        2.09116   0.00001  -0.00001  -0.00000  -0.00001   2.09115
    A2        2.10437  -0.00000   0.00004   0.00000   0.00004   2.10441
    A3        2.08765  -0.00001  -0.00003   0.00000  -0.00003   2.08762
    A4        2.09363   0.00000   0.00001  -0.00000   0.00001   2.09363
    A5        2.09597  -0.00000   0.00003   0.00000   0.00003   2.09600
    A6        2.09353  -0.00000  -0.00004   0.00000  -0.00004   2.09349
    A7        2.11988  -0.00001   0.00002   0.00000   0.00002   2.11990
    A8        2.10773   0.00001   0.00003   0.00001   0.00004   2.10777
    A9        2.05554  -0.00000  -0.00005  -0.00001  -0.00006   2.05549
   A10        2.04598   0.00003  -0.00003  -0.00000  -0.00003   2.04595
   A11        2.08730   0.00003   0.00001   0.00000   0.00001   2.08731
   A12        2.14888  -0.00006   0.00012   0.00000   0.00012   2.14900
   A13        2.13489  -0.00003   0.00003   0.00000   0.00003   2.13492
   A14        2.11152  -0.00001   0.00008   0.00001   0.00009   2.11161
   A15        2.03676   0.00004  -0.00010  -0.00001  -0.00011   2.03665
   A16        2.07996  -0.00000  -0.00002   0.00000  -0.00002   2.07995
   A17        2.09719   0.00002  -0.00004  -0.00000  -0.00005   2.09715
   A18        2.10599  -0.00001   0.00006   0.00000   0.00006   2.10605
   A19        2.05160   0.00012  -0.00090  -0.00006  -0.00096   2.05064
   A20        2.00516  -0.00006   0.00011   0.00001   0.00011   2.00527
   A21        2.04367   0.00011   0.00002  -0.00000   0.00002   2.04369
   A22        2.23400  -0.00005  -0.00012  -0.00000  -0.00013   2.23388
   A23        2.20658   0.00039  -0.00175  -0.00008  -0.00183   2.20475
   A24        2.01686  -0.00009   0.00056   0.00001   0.00056   2.01742
   A25        2.30747   0.00021  -0.00119  -0.00002  -0.00121   2.30626
   A26        1.95881  -0.00012   0.00064   0.00001   0.00065   1.95946
   A27        2.11446   0.00001   0.00030   0.00001   0.00031   2.11477
   A28        2.09953  -0.00001  -0.00006  -0.00001  -0.00007   2.09946
   A29        2.06893  -0.00000  -0.00024  -0.00000  -0.00024   2.06869
   A30        2.10647   0.00000   0.00012   0.00000   0.00012   2.10659
   A31        2.08758  -0.00000   0.00009   0.00000   0.00009   2.08767
   A32        2.08909   0.00000  -0.00020  -0.00000  -0.00021   2.08888
   A33        2.10761   0.00000   0.00012   0.00000   0.00013   2.10774
   A34        2.08022   0.00000   0.00005  -0.00000   0.00004   2.08026
   A35        2.09533  -0.00000  -0.00017   0.00000  -0.00017   2.09516
   A36        2.09946  -0.00000   0.00005   0.00000   0.00005   2.09951
   A37        2.08801   0.00000  -0.00008  -0.00000  -0.00008   2.08793
   A38        2.09572  -0.00000   0.00003  -0.00000   0.00003   2.09575
   A39        2.09808   0.00000   0.00005   0.00000   0.00005   2.09813
   A40        2.08835  -0.00000  -0.00007  -0.00000  -0.00007   2.08828
   A41        2.09673  -0.00000   0.00002   0.00000   0.00002   2.09675
   A42        2.08568  -0.00000  -0.00010  -0.00000  -0.00010   2.08558
   A43        2.09803   0.00000   0.00005   0.00000   0.00005   2.09808
   A44        2.09946   0.00000   0.00004   0.00000   0.00004   2.09950
   A45        2.09336   0.00000  -0.00001   0.00000  -0.00000   2.09335
   A46        2.09834   0.00000   0.00001   0.00000   0.00001   2.09834
   A47        2.09125  -0.00000   0.00001  -0.00000   0.00001   2.09126
   A48        2.08211  -0.00000   0.00005   0.00000   0.00005   2.08216
   A49        2.15157  -0.00003  -0.00098  -0.00002  -0.00100   2.15058
   A50        2.04872   0.00003   0.00088   0.00002   0.00090   2.04962
   A51        2.09700   0.00001  -0.00000  -0.00000  -0.00000   2.09700
   A52        2.09802  -0.00003   0.00005   0.00000   0.00006   2.09807
   A53        2.08790   0.00002  -0.00005   0.00000  -0.00005   2.08786
   A54        2.11646  -0.00000  -0.00006   0.00000  -0.00006   2.11639
   A55        2.07901   0.00000  -0.00003   0.00000  -0.00003   2.07898
   A56        2.08743  -0.00000   0.00010  -0.00000   0.00010   2.08752
   A57        2.05711   0.00000   0.00007   0.00000   0.00007   2.05718
   A58        2.11613  -0.00012   0.00127  -0.00002   0.00126   2.11739
   A59        2.10986   0.00012  -0.00130   0.00002  -0.00128   2.10858
   A60        2.12007  -0.00001  -0.00005  -0.00000  -0.00005   2.12002
   A61        2.07765   0.00001   0.00016   0.00000   0.00017   2.07782
   A62        2.08546   0.00000  -0.00012  -0.00000  -0.00012   2.08534
   A63        1.84015   0.00010  -0.00113  -0.00003  -0.00116   1.83899
   A64        1.94176  -0.00002  -0.00011  -0.00001  -0.00011   1.94164
   A65        1.93277   0.00000   0.00098   0.00000   0.00098   1.93375
   A66        1.94102  -0.00003  -0.00105  -0.00000  -0.00105   1.93998
   A67        1.87854   0.00003   0.00199   0.00002   0.00201   1.88054
   A68        1.89201  -0.00003  -0.00123  -0.00002  -0.00125   1.89075
   A69        1.87518   0.00004  -0.00055   0.00001  -0.00054   1.87464
    D1        0.01976   0.00001  -0.00037  -0.00001  -0.00037   0.01938
    D2       -3.13348  -0.00000  -0.00001  -0.00000  -0.00001  -3.13349
    D3       -3.12547   0.00001  -0.00030   0.00000  -0.00029  -3.12576
    D4        0.00448   0.00000   0.00006   0.00001   0.00007   0.00455
    D5       -0.00238   0.00000   0.00007   0.00003   0.00009  -0.00229
    D6        3.12967   0.00001  -0.00024   0.00001  -0.00023   3.12944
    D7       -3.14038   0.00000  -0.00000   0.00002   0.00002  -3.14036
    D8       -0.00833   0.00001  -0.00031   0.00000  -0.00030  -0.00863
    D9       -0.00395  -0.00000   0.00054  -0.00001   0.00053  -0.00342
   D10        3.12947  -0.00001   0.00038   0.00000   0.00038   3.12985
   D11       -3.13391   0.00001   0.00018  -0.00001   0.00016  -3.13375
   D12       -0.00049  -0.00000   0.00002  -0.00001   0.00001  -0.00048
   D13       -0.02830  -0.00001  -0.00039   0.00000  -0.00039  -0.02869
   D14        3.06611  -0.00004   0.00183   0.00010   0.00192   3.06803
   D15        3.12122  -0.00000  -0.00023  -0.00001  -0.00024   3.12099
   D16       -0.06755  -0.00003   0.00198   0.00009   0.00207  -0.06548
   D17        0.04655   0.00003   0.00008   0.00002   0.00010   0.04665
   D18       -3.08792  -0.00002  -0.00092  -0.00003  -0.00095  -3.08887
   D19       -3.04605   0.00005  -0.00221  -0.00008  -0.00229  -3.04835
   D20        0.10266   0.00001  -0.00321  -0.00013  -0.00335   0.09932
   D21       -2.75134   0.00001  -0.00341  -0.00026  -0.00367  -2.75501
   D22        0.36383  -0.00006  -0.00308  -0.00023  -0.00332   0.36051
   D23        0.34015  -0.00002  -0.00107  -0.00016  -0.00122   0.33893
   D24       -2.82787  -0.00009  -0.00074  -0.00013  -0.00087  -2.82873
   D25       -0.03184  -0.00002   0.00007  -0.00003   0.00004  -0.03180
   D26        3.11934  -0.00003   0.00038  -0.00002   0.00036   3.11970
   D27        3.10291   0.00002   0.00103   0.00002   0.00105   3.10396
   D28       -0.02909   0.00001   0.00134   0.00003   0.00137  -0.02772
   D29        2.54418   0.00017   0.00321   0.00019   0.00340   2.54758
   D30       -0.59067   0.00013   0.00226   0.00014   0.00240  -0.58827
   D31       -0.41986  -0.00011  -0.00709  -0.00034  -0.00743  -0.42729
   D32       -3.08045  -0.00028   0.00076   0.00002   0.00077  -3.07968
   D33        0.07341  -0.00022   0.00051   0.00002   0.00054   0.07394
   D34        2.26603   0.00004   0.00648   0.00010   0.00658   2.27261
   D35       -0.85016   0.00003   0.00637   0.00010   0.00647  -0.84369
   D36       -0.88538  -0.00000   0.00667   0.00009   0.00676  -0.87862
   D37        2.28162  -0.00001   0.00655   0.00009   0.00664   2.28826
   D38       -0.90214  -0.00031  -0.00181  -0.00001  -0.00182  -0.90396
   D39        2.25141  -0.00025  -0.00205  -0.00000  -0.00206   2.24936
   D40       -3.09745  -0.00001  -0.00013   0.00000  -0.00012  -3.09757
   D41        0.03390  -0.00000   0.00001   0.00001   0.00002   0.03392
   D42        0.01917  -0.00000  -0.00001   0.00000  -0.00001   0.01916
   D43       -3.13266   0.00001   0.00013   0.00000   0.00013  -3.13253
   D44        3.10270   0.00001  -0.00012  -0.00000  -0.00013   3.10257
   D45       -0.04606   0.00000  -0.00053  -0.00000  -0.00053  -0.04660
   D46       -0.01415  -0.00000  -0.00024  -0.00000  -0.00025  -0.01439
   D47        3.12028  -0.00000  -0.00065  -0.00000  -0.00065   3.11962
   D48       -0.01269   0.00000   0.00018  -0.00000   0.00018  -0.01251
   D49        3.12836   0.00000   0.00013  -0.00000   0.00012   3.12849
   D50        3.13915  -0.00000   0.00004  -0.00000   0.00004   3.13919
   D51       -0.00298  -0.00000  -0.00002  -0.00000  -0.00002  -0.00300
   D52        0.00259   0.00000   0.00033   0.00000   0.00033   0.00292
   D53        3.13678  -0.00000   0.00000   0.00000   0.00001   3.13679
   D54       -3.13177   0.00000   0.00074   0.00000   0.00074  -3.13103
   D55        0.00242   0.00000   0.00041   0.00000   0.00041   0.00284
   D56        0.00077  -0.00000  -0.00010  -0.00000  -0.00010   0.00067
   D57       -3.13399   0.00000   0.00003   0.00000   0.00003  -3.13396
   D58       -3.14027  -0.00000  -0.00004  -0.00000  -0.00005  -3.14032
   D59        0.00815  -0.00000   0.00008   0.00000   0.00008   0.00823
   D60        0.00424  -0.00000  -0.00015   0.00000  -0.00015   0.00408
   D61        3.13899  -0.00000  -0.00028  -0.00000  -0.00028   3.13871
   D62       -3.12992   0.00000   0.00017   0.00000   0.00017  -3.12974
   D63        0.00484   0.00000   0.00005  -0.00000   0.00004   0.00489
   D64       -0.02041   0.00001   0.00035   0.00001   0.00036  -0.02005
   D65       -3.11843   0.00008   0.00167   0.00003   0.00170  -3.11673
   D66       -3.13846  -0.00002  -0.00036   0.00001  -0.00035  -3.13881
   D67        0.04671   0.00004   0.00096   0.00003   0.00099   0.04770
   D68        0.02150  -0.00001  -0.00040  -0.00001  -0.00041   0.02109
   D69       -3.11924  -0.00002  -0.00090  -0.00001  -0.00091  -3.12015
   D70        3.13964   0.00003   0.00031  -0.00001   0.00030   3.13994
   D71       -0.00109   0.00001  -0.00019  -0.00001  -0.00020  -0.00130
   D72        0.00313  -0.00001  -0.00044  -0.00001  -0.00046   0.00268
   D73        3.12007   0.00002  -0.00023  -0.00000  -0.00023   3.11984
   D74        3.10370  -0.00007  -0.00173  -0.00003  -0.00176   3.10194
   D75       -0.06255  -0.00004  -0.00152  -0.00002  -0.00154  -0.06409
   D76       -0.50864  -0.00009  -0.00915  -0.00030  -0.00945  -0.51809
   D77        2.67575  -0.00003  -0.00784  -0.00028  -0.00812   2.66763
   D78        0.01375   0.00001   0.00058   0.00001   0.00060   0.01434
   D79        3.12917   0.00002   0.00071   0.00002   0.00073   3.12990
   D80       -3.10333  -0.00002   0.00037  -0.00000   0.00037  -3.10296
   D81        0.01208  -0.00001   0.00050   0.00001   0.00051   0.01259
   D82       -0.01284   0.00000  -0.00061  -0.00001  -0.00062  -0.01346
   D83       -3.14025  -0.00002  -0.00471  -0.00007  -0.00477   3.13816
   D84       -3.12813  -0.00001  -0.00074  -0.00002  -0.00075  -3.12889
   D85        0.02764  -0.00003  -0.00484  -0.00007  -0.00491   0.02273
   D86       -0.00480  -0.00000   0.00051   0.00001   0.00052  -0.00427
   D87        3.13593   0.00001   0.00102   0.00001   0.00103   3.13696
   D88        3.12267   0.00002   0.00461   0.00006   0.00468   3.12735
   D89       -0.01979   0.00003   0.00512   0.00007   0.00519  -0.01460
   D90       -0.41209  -0.00001   0.08724  -0.00003   0.08721  -0.32487
   D91        1.67634   0.00001   0.09033  -0.00001   0.09032   1.76666
   D92       -2.52313   0.00005   0.08960   0.00000   0.08960  -2.43352
   D93        2.74412  -0.00004   0.08301  -0.00009   0.08292   2.82704
   D94       -1.45065  -0.00001   0.08609  -0.00007   0.08603  -1.36462
   D95        0.63307   0.00002   0.08537  -0.00005   0.08531   0.71839
         Item               Value     Threshold  Converged?
 Maximum Force            0.000390     0.000450     YES
 RMS     Force            0.000060     0.000300     YES
 Maximum Displacement     0.166184     0.001800     NO 
 RMS     Displacement     0.023305     0.001200     NO 
 Predicted change in Energy=-2.889189D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.455984   -2.875314    2.220537
      2          6           0       -2.805046   -2.547778    2.301504
      3          6           0       -3.427044   -1.902552    1.240284
      4          6           0       -2.726556   -1.565519    0.081264
      5          6           0       -1.368105   -1.871452    0.046044
      6          6           0       -0.728968   -2.534584    1.085835
      7          1           0       -0.963835   -3.392144    3.037122
      8          1           0       -3.374844   -2.804803    3.187956
      9          1           0       -4.480549   -1.650792    1.284984
     10          1           0        0.324498   -2.776913    1.021599
     11         53           0       -0.152694   -1.319670   -1.639102
     12          6           0       -3.476035   -0.941784   -1.102117
     13          8           0       -2.907141   -1.069337   -2.214775
     14          8           0       -4.569605   -0.403878   -0.859362
     15          6           0        1.875923   -0.783685   -1.256518
     16          6           0        2.368668   -0.312579   -0.102077
     17          6           0        3.819457    0.065503   -0.123491
     18          6           0        4.251778    1.305921    0.358717
     19          6           0        4.768642   -0.810744   -0.657790
     20          6           0        5.591298    1.667218    0.286555
     21          1           0        3.531391    1.996118    0.784804
     22          6           0        6.111058   -0.451120   -0.724859
     23          1           0        4.448495   -1.783101   -1.015716
     24          6           0        6.527364    0.789837   -0.255387
     25          1           0        5.905510    2.638254    0.654562
     26          1           0        6.833076   -1.147028   -1.138945
     27          1           0        7.573987    1.070451   -0.304603
     28          6           0        0.028704    1.800513    0.146743
     29          6           0        0.147398    0.906051    1.208822
     30          6           0       -0.905208    0.777806    2.113491
     31          6           0       -2.060084    1.533575    1.952216
     32          6           0       -2.202742    2.418240    0.883456
     33          6           0       -1.139329    2.534347   -0.014210
     34          1           0        0.837420    1.910409   -0.567489
     35          1           0       -0.836811    0.071384    2.934014
     36          1           0       -2.874046    1.412325    2.660510
     37          1           0       -1.224067    3.212326   -0.858359
     38         16           0        1.617131   -0.050845    1.518965
     39          6           0       -3.454443    3.233983    0.705148
     40          1           0       -4.285990    2.812638    1.274464
     41          1           0       -3.300890    4.262245    1.049857
     42          1           0       -3.747426    3.282033   -0.346859
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390613   0.000000
     3  C    2.406707   1.389023   0.000000
     4  C    2.811833   2.429086   1.395566   0.000000
     5  C    2.396639   2.758499   2.380422   1.392920   0.000000
     6  C    1.390035   2.405852   2.775415   2.436925   1.389030
     7  H    1.084499   2.155028   3.393363   3.896261   3.379718
     8  H    2.150092   1.084680   2.147139   3.406999   3.843145
     9  H    3.394511   2.155274   1.084091   2.129015   3.357227
    10  H    2.148779   3.388909   3.858289   3.414767   2.153246
    11  I    4.360665   4.906281   4.399089   3.105618   2.149745
    12  C    4.342715   3.822837   2.532256   1.533348   2.574087
    13  O    5.003938   4.753208   3.591933   2.355972   2.850144
    14  O    5.028758   4.207261   2.821344   2.372976   3.636363
    15  C    5.250374   6.138650   5.967190   4.856310   3.661096
    16  C    5.156559   6.127041   6.157940   5.250217   4.051604
    17  C    6.478669   7.522890   7.631835   6.749255   5.539976
    18  C    7.316259   8.271891   8.368738   7.551112   6.463478
    19  C    7.161926   8.314773   8.483160   7.569272   6.267388
    20  C    8.604595   9.608579   9.745940   8.926333   7.811102
    21  H    7.118011   7.943412   7.989175   7.234786   6.285613
    22  C    8.474208   9.646334   9.846006   8.944000   7.651765
    23  H    6.821227   8.012649   8.193164   7.261685   5.913373
    24  C    9.126740  10.235783  10.419993   9.554898   8.337371
    25  H    9.329700  10.270400  10.395122   9.618365   8.579814
    26  H    9.109424  10.329190  10.559432   9.646274   8.317954
    27  H   10.172795  11.296357  11.499918  10.639474   9.420125
    28  C    5.326188   5.619677   5.181768   4.350393   3.929954
    29  C    4.230026   4.673308   4.545974   3.954701   3.370953
    30  C    3.695957   3.834611   3.782390   3.597003   3.392224
    31  C    4.458165   4.163461   3.765952   3.680900   3.963147
    32  C    5.510639   5.199515   4.505051   4.097344   4.449644
    33  C    5.861637   5.827961   5.147181   4.397420   4.412145
    34  H    5.994659   6.432271   5.999365   5.020447   4.420773
    35  H    3.094423   3.336769   3.670756   3.793253   3.520973
    36  H    4.537436   3.976941   3.648460   3.942312   4.459426
    37  H    6.825888   6.757443   5.951420   5.095898   5.165607
    38  S    4.232478   5.138355   5.380538   4.819631   3.794172
    39  C    6.604071   6.033144   5.164409   4.894310   5.554520
    40  H    6.423144   5.655269   4.792909   4.798314   5.653651
    41  H    7.464510   6.941822   6.169028   5.935559   6.508881
    42  H    7.053732   6.472140   5.431537   4.972345   5.689810
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144317   0.000000
     8  H    3.390073   2.486099   0.000000
     9  H    3.859418   4.297624   2.485081   0.000000
    10  H    1.082885   2.469949   4.287075   4.942266   0.000000
    11  I    3.038649   5.178819   5.990689   5.233570   3.070927
    12  C    3.856231   5.426668   4.678227   2.685144   4.724607
    13  O    4.217275   6.062533   5.693865   3.880982   4.881948
    14  O    4.803560   6.092118   4.855170   2.482125   5.755132
    15  C    3.916341   5.770930   7.169995   6.900424   3.401426
    16  C    3.992967   5.517596   7.072724   7.115232   3.393261
    17  C    5.376904   6.695124   8.423913   8.591832   4.648150
    18  C    6.331352   7.513208   9.114165   9.265725   5.703725
    19  C    6.019599   7.292276   9.224012   9.488287   5.141652
    20  C    7.631497   8.725396  10.431146  10.651204   6.930351
    21  H    6.226439   7.369760   8.747575   8.817104   5.755177
    22  C    7.376002   8.535587  10.527692  10.847157   6.476397
    23  H    5.638029   6.950384   8.939764   9.221636   4.705919
    24  C    8.093517   9.189540  11.082950  11.379964   7.268284
    25  H    8.423809   9.446173  11.053050  11.254491   7.785014
    26  H    8.003716   9.125344  11.210349  11.581335   7.048834
    27  H    9.157983  10.196876  12.128168  12.459686   8.313610
    28  C    4.499892   6.025207   6.483984   5.791413   4.669657
    29  C    3.552621   4.801250   5.485763   5.287829   3.691970
    30  C    3.472617   4.271419   4.482038   4.400861   3.916687
    31  C    4.367196   5.161540   4.698635   4.055125   5.013241
    32  C    5.171405   6.319314   5.827926   4.680454   5.778896
    33  C    5.203129   6.668187   6.614976   5.510630   5.605815
    34  H    4.994499   6.659941   7.353895   6.662928   4.975870
    35  H    3.196633   3.467390   3.844288   4.354540   3.621983
    36  H    4.760152   5.183982   4.279388   3.722312   5.519640
    37  H    6.087035   7.672127   7.563356   6.232858   6.465546
    38  S    3.443944   4.486699   5.940508   6.308430   3.057732
    39  C    6.391362   7.452973   6.529748   5.024951   7.107138
    40  H    6.425011   7.255550   6.003939   4.467681   7.250077
    41  H    7.267252   8.246255   7.383773   6.034143   7.917953
    42  H    6.707960   7.984006   7.048638   5.247203   7.427251
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387587   0.000000
    13  O    2.825074   1.256152   0.000000
    14  O    4.577747   1.242646   2.245833   0.000000
    15  C    2.132824   5.356519   4.886467   6.468912   0.000000
    16  C    3.119927   5.962930   5.733265   6.980075   1.340698
    17  C    4.471439   7.429438   7.135016   8.434346   2.404619
    18  C    5.503125   8.179566   7.969619   9.067741   3.552481
    19  C    5.043960   8.257681   7.836372   9.349280   2.954155
    20  C    6.754487   9.536866   9.271938  10.432953   4.710839
    21  H    5.517450   7.829161   7.736225   8.607520   3.825555
    22  C    6.389430   9.607051   9.161329  10.681614   4.281311
    23  H    4.666296   7.969533   7.486827   9.124299   2.770369
    24  C    7.140579  10.187417   9.813543  11.177320   5.011401
    25  H    7.591304  10.193919   9.982091  11.012473   5.621340
    26  H    7.005779  10.311219   9.799758  11.430292   4.971841
    27  H    8.197266  11.260022  10.866531  12.245335   6.067280
    28  C    3.599679   4.622017   4.736242   5.197695   3.472670
    29  C    3.626922   4.678055   4.995336   5.314454   3.452667
    30  C    4.364360   4.461646   5.114056   4.864365   4.640033
    31  C    4.967566   4.178668   4.985626   4.237498   5.581919
    32  C    4.953581   4.105306   4.717882   4.074777   5.609574
    33  C    4.297344   4.327496   4.577574   4.595024   4.652355
    34  H    3.544305   5.198724   5.061045   5.888721   2.968399
    35  H    4.828709   4.927714   5.665469   5.343157   5.064645
    36  H    5.775484   4.479016   5.470663   4.308482   6.536649
    37  H    4.721906   4.731534   4.796378   4.926415   5.073123
    38  S    3.836090   5.796912   5.953754   6.637528   2.882245
    39  C    6.093670   4.550133   5.229155   4.114039   6.957198
    40  H    6.530618   4.516619   5.398680   3.870353   7.570243
    41  H    6.949778   5.634145   6.264074   5.198794   7.588160
    42  H    5.980607   4.299383   4.809325   3.811112   6.998542
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499398   0.000000
    18  C    2.525466   1.399308   0.000000
    19  C    2.513337   1.397939   2.404309   0.000000
    20  C    3.802101   2.423437   1.389264   2.776480   0.000000
    21  H    2.732868   2.152965   1.084842   3.389741   2.144678
    22  C    3.796385   2.424866   2.778174   1.391369   2.404259
    23  H    2.706077   2.146879   3.386712   1.084474   3.860907
    24  C    4.305065   2.806211   2.412832   2.411823   1.392738
    25  H    4.667887   3.402357   2.144170   3.861388   1.084929
    26  H    4.658577   3.403421   3.863036   2.146272   3.390287
    27  H    5.389725   3.890914   3.395955   3.396114   2.153289
    28  C    3.162673   4.177691   4.257219   5.471101   5.565947
    29  C    2.852640   3.995698   4.210524   5.271387   5.573688
    30  C    4.100725   5.275787   5.472901   6.511226   6.806859
    31  C    5.219411   6.405686   6.513883   7.677204   7.831726
    32  C    5.415389   6.543409   6.570650   7.835941   7.852858
    33  C    4.518711   5.540459   5.541853   6.819673   6.792916
    34  H    2.739162   3.534595   3.589026   4.781980   4.836102
    35  H    4.431745   5.570386   5.835235   6.715676   7.132763
    36  H    6.171971   7.373437   7.489122   8.623446   8.795605
    37  H    5.089662   5.989963   5.924570   7.220656   7.081481
    38  S    1.805849   2.749807   3.182507   3.904834   4.501619
    39  C    6.865737   7.977189   7.951308   9.264802   9.189962
    40  H    7.479727   8.671753   8.717928   9.942276   9.992435
    41  H    7.375626   8.347978   8.140045   9.683420   9.294504
    42  H    7.098433   8.225186   8.269832   9.453619   9.498453
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862996   0.000000
    23  H    4.285493   2.150090   0.000000
    24  C    3.393077   1.390572   3.394084   0.000000
    25  H    2.462873   3.389585   4.945817   2.152059   0.000000
    26  H    4.947859   1.084926   2.471032   2.150717   4.290153
    27  H    4.287919   2.152197   4.291519   1.084705   2.482301
    28  C    3.565698   6.544049   5.807595   6.589064   5.957897
    29  C    3.580425   6.414537   5.538912   6.546861   6.038508
    30  C    4.788852   7.667756   6.709122   7.800953   7.209412
    31  C    5.730741   8.824586   7.884832   8.897805   8.145853
    32  C    5.750496   8.940871   8.093027   8.953403   8.114465
    33  C    4.769039   7.873128   7.132121   7.866363   7.077274
    34  H    3.015547   5.780384   5.184862   5.807629   5.263906
    35  H    5.234968   7.869767   6.853753   8.057265   7.565950
    36  H    6.699903   9.780861   8.794600   9.862883   9.088857
    37  H    5.176246   8.200165   7.560226   8.143507   7.310906
    38  S    2.897143   5.038883   4.176355   5.288238   5.135040
    39  C    7.095106  10.350059   9.517823  10.321481   9.379029
    40  H    7.875145  11.079170  10.131978  11.106790  10.211824
    41  H    7.203169  10.674746  10.043195  10.505040   9.356891
    42  H    7.477661  10.548413   9.657954  10.573113   9.726072
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482396   0.000000
    28  C    7.525986   7.593945   0.000000
    29  C    7.377360   7.581010   1.393615   0.000000
    30  C    8.611874   8.822107   2.405456   1.393862   0.000000
    31  C    9.789239   9.905708   2.773810   2.412343   1.389581
    32  C    9.922059   9.940445   2.429750   2.813492   2.426439
    33  C    8.853066   8.840203   1.388783   2.408904   2.768999
    34  H    6.754434   6.793819   1.084540   2.154100   3.392226
    35  H    8.769303   9.067981   3.392327   2.154442   1.084882
    36  H   10.733795  10.866009   3.859491   3.390108   2.139665
    37  H    9.165165   9.071936   2.138429   3.387191   3.854926
    38  S    5.955853   6.329837   2.798861   1.780998   2.720720
    39  C   11.332563  11.283915   3.807751   4.318127   3.809834
    40  H   12.047287  12.090811   4.573044   4.826418   4.034128
    41  H   11.693945  11.414248   4.238152   4.814561   4.360266
    42  H   11.497435  11.535479   4.086282   4.820279   4.516932
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394715   0.000000
    33  C    2.390850   1.396471   0.000000
    34  H    3.858296   3.406717   2.145449   0.000000
    35  H    2.144372   3.402689   3.853534   4.294832   0.000000
    36  H    1.085779   2.149520   3.379690   4.943991   2.454232
    37  H    3.378826   2.149953   1.086014   2.455467   4.939391
    38  S    4.027407   4.592568   4.078224   2.967787   2.835336
    39  C    2.528004   1.504655   2.523237   4.668141   4.671390
    40  H    2.655184   2.156005   3.411686   5.518708   4.708016
    41  H    3.130414   2.152667   2.964830   5.027181   5.213929
    42  H    3.345141   2.155426   2.733471   4.790704   5.435446
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283092   0.000000
    38  S    4.859492   4.936837   0.000000
    39  C    2.734729   2.723895   6.096988   0.000000
    40  H    2.423961   3.752873   6.565528   1.092301   0.000000
    41  H    3.301279   3.009454   6.558181   1.095319   1.766983
    42  H    3.647310   2.575623   6.585427   1.093100   1.771742
                   41         42
    41  H    0.000000
    42  H    1.763810   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.916930   -1.059729    3.057340
      2          6           0       -3.227013   -0.643751    2.846516
      3          6           0       -3.724025   -0.545847    1.553156
      4          6           0       -2.934488   -0.853275    0.444227
      5          6           0       -1.615151   -1.229056    0.685813
      6          6           0       -1.101891   -1.354050    1.970471
      7          1           0       -1.523160   -1.153776    4.063440
      8          1           0       -3.864613   -0.405682    3.691098
      9          1           0       -4.746570   -0.233397    1.374183
     10          1           0       -0.077415   -1.667604    2.127865
     11         53           0       -0.265172   -1.635210   -0.937146
     12          6           0       -3.554169   -0.824159   -0.958022
     13          8           0       -2.945969   -1.507123   -1.819167
     14          8           0       -4.596811   -0.163697   -1.102440
     15          6           0        1.786156   -1.118961   -0.664229
     16          6           0        2.266059   -0.186564    0.171115
     17          6           0        3.747493    0.036689    0.110252
     18          6           0        4.281379    1.324289   -0.012686
     19          6           0        4.626332   -1.049882    0.145499
     20          6           0        5.653117    1.516003   -0.120560
     21          1           0        3.615954    2.180832   -0.033298
     22          6           0        6.000514   -0.857386    0.043151
     23          1           0        4.225425   -2.050864    0.261225
     24          6           0        6.519194    0.425658   -0.092710
     25          1           0        6.047480    2.521058   -0.227386
     26          1           0        6.666357   -1.713286    0.077131
     27          1           0        7.590452    0.577414   -0.169919
     28          6           0        0.148755    1.938977   -0.829688
     29          6           0        0.119895    1.657142    0.534827
     30          6           0       -0.984816    2.049045    1.289067
     31          6           0       -2.045243    2.710682    0.681889
     32          6           0       -2.040865    2.982350   -0.686105
     33          6           0       -0.927036    2.582456   -1.427455
     34          1           0        0.999657    1.638637   -1.431343
     35          1           0       -1.031857    1.819401    2.348321
     36          1           0       -2.902233    2.998593    1.283214
     37          1           0       -0.897984    2.776983   -2.495510
     38         16           0        1.464626    0.869691    1.397134
     39          6           0       -3.190373    3.694811   -1.345664
     40          1           0       -4.088973    3.654679   -0.725962
     41          1           0       -2.948465    4.749565   -1.515072
     42          1           0       -3.423097    3.252430   -2.317777
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2624523           0.1131864           0.1011954
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.8480745150 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.8110838313 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.8056701800 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.19D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.98D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999972   -0.007514   -0.000052    0.000502 Ang=  -0.86 deg.
 ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  53.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37978092.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.24D-14 for    565.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.36D-15 for   2464    127.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.24D-14 for    565.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.66D-14 for   3050   2545.
 Error on total polarization charges =  0.06431
 SCF Done:  E(RwB97XD) =  -8316.25187814     A.U. after   15 cycles
            NFock= 15  Conv=0.23D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000766    0.000003192    0.000006477
      2        6           0.000000986    0.000002373    0.000005967
      3        6           0.000000663    0.000001548    0.000004592
      4        6          -0.000000576   -0.000003249    0.000003951
      5        6           0.000000672   -0.000002245    0.000005092
      6        6           0.000000815    0.000001811    0.000006654
      7        1           0.000001312    0.000005128    0.000007730
      8        1           0.000001127    0.000004752    0.000006511
      9        1           0.000000639    0.000000301    0.000004289
     10        1           0.000000912    0.000001105    0.000006519
     11       53           0.000000658   -0.000004752    0.000000903
     12        6           0.000000699   -0.000003687    0.000004242
     13        8          -0.000000223   -0.000007277    0.000002409
     14        8          -0.000000023   -0.000002610    0.000001310
     15        6           0.000000606   -0.000004417    0.000003053
     16        6           0.000000800    0.000000294   -0.000000554
     17        6           0.000000092   -0.000000564   -0.000000317
     18        6          -0.000000368    0.000000838   -0.000002356
     19        6           0.000000122   -0.000000916    0.000001492
     20        6          -0.000000437    0.000001241   -0.000003286
     21        1          -0.000000796    0.000001704   -0.000003992
     22        6           0.000000157   -0.000000689    0.000000721
     23        1           0.000000658   -0.000002071    0.000003985
     24        6          -0.000000222    0.000000194   -0.000001808
     25        1          -0.000000793    0.000002092   -0.000005729
     26        1           0.000000251   -0.000001513    0.000002370
     27        1          -0.000000336    0.000000544   -0.000002482
     28        6           0.000000097   -0.000000838   -0.000003453
     29        6          -0.000000696    0.000001755    0.000000225
     30        6           0.000000540    0.000004047   -0.000001011
     31        6          -0.000000470    0.000003029   -0.000002323
     32        6          -0.000000911   -0.000001532   -0.000006208
     33        6          -0.000000625   -0.000001261   -0.000005109
     34        1          -0.000000906   -0.000001604   -0.000003723
     35        1           0.000000029    0.000004333   -0.000000158
     36        1          -0.000000356    0.000003337   -0.000002862
     37        1          -0.000001036   -0.000003752   -0.000006649
     38       16          -0.000000026    0.000003203   -0.000000460
     39        6          -0.000000874   -0.000000148   -0.000005914
     40        1           0.000000071    0.000001085   -0.000005081
     41        1          -0.000001525    0.000000837   -0.000008261
     42        1          -0.000001475   -0.000005621   -0.000006756
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008261 RMS     0.000003050

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000008993 RMS     0.000001641
 Search for a local minimum.
 Step number  99 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70   71
                                                     72   73   74   75   76
                                                     77   78   79   80   81
                                                     82   83   84   85   86
                                                     87   88   89   90   91
                                                     92   93   94   95   96
                                                     97   98   99
 DE=  7.67D-06 DEPred=-2.89D-06 R=-2.65D+00
 Trust test=-2.65D+00 RLast= 2.14D-01 DXMaxT set to 5.00D-02
 ITU= -1  1 -1  1 -1 -1  0  1 -1  1 -1 -1  0  1  0 -1  1  1  1 -1
 ITU=  1 -1  1 -1 -1  1  1 -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1  1
 ITU= -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1  1
 ITU= -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0 -1
 ITU=  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00008   0.00433   0.00498   0.00597   0.01226
     Eigenvalues ---    0.01413   0.01608   0.01694   0.01696   0.01741
     Eigenvalues ---    0.01771   0.01806   0.01841   0.01887   0.02117
     Eigenvalues ---    0.02177   0.02248   0.02308   0.02374   0.02422
     Eigenvalues ---    0.02452   0.02547   0.02553   0.02575   0.02679
     Eigenvalues ---    0.02735   0.02758   0.02806   0.02859   0.02907
     Eigenvalues ---    0.02958   0.02989   0.03265   0.04865   0.05685
     Eigenvalues ---    0.05800   0.06974   0.10548   0.10695   0.10722
     Eigenvalues ---    0.11136   0.11207   0.11304   0.11579   0.11652
     Eigenvalues ---    0.11738   0.11998   0.12156   0.12230   0.12247
     Eigenvalues ---    0.12433   0.12474   0.12602   0.12674   0.14211
     Eigenvalues ---    0.14704   0.14883   0.15871   0.17064   0.18415
     Eigenvalues ---    0.18688   0.18771   0.18941   0.19253   0.19366
     Eigenvalues ---    0.19476   0.19501   0.19664   0.19902   0.20717
     Eigenvalues ---    0.21188   0.21769   0.22816   0.24495   0.26150
     Eigenvalues ---    0.27049   0.28362   0.29296   0.31066   0.31849
     Eigenvalues ---    0.32685   0.33521   0.34189   0.34675   0.35151
     Eigenvalues ---    0.35823   0.36013   0.36075   0.36101   0.36115
     Eigenvalues ---    0.36163   0.36246   0.36269   0.36300   0.36404
     Eigenvalues ---    0.36468   0.36639   0.37126   0.38942   0.40805
     Eigenvalues ---    0.42302   0.42350   0.42528   0.42634   0.43302
     Eigenvalues ---    0.46446   0.47464   0.47750   0.47881   0.48020
     Eigenvalues ---    0.48075   0.49923   0.51702   0.51819   0.52490
     Eigenvalues ---    0.54946   0.56046   0.75793   0.82531   2.50474
 Eigenvalue     1 is   8.10D-05 Eigenvector:
                          D91       D92       D90       D94       D95
   1                   -0.42053  -0.41507  -0.40761  -0.40552  -0.40005
                          D93       D76       D77       D31       D37
   1                   -0.39259   0.03288   0.02750   0.02183  -0.01973
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    99   98   97   96   95   94   93   92   91   90
 RFO step:  Lambda=-4.64696433D-08.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 DIIS inversion failure, remove point   4.
 RFO-DIIS uses    3 points instead of   10
 DidBck=T Rises=T RFO-DIIS coefs:    0.29508   -0.00488    0.70980    0.00000    0.00000
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00080055 RMS(Int)=  0.00000121
 Iteration  2 RMS(Cart)=  0.00000125 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62788  -0.00000  -0.00000  -0.00000  -0.00000   2.62788
    R2        2.62679   0.00000  -0.00000   0.00000  -0.00000   2.62678
    R3        2.04941  -0.00000  -0.00000   0.00000   0.00000   2.04941
    R4        2.62487   0.00000   0.00000   0.00000   0.00000   2.62487
    R5        2.04975  -0.00000  -0.00000   0.00000  -0.00000   2.04975
    R6        2.63724  -0.00000  -0.00000  -0.00000  -0.00000   2.63724
    R7        2.04864  -0.00000  -0.00000   0.00000  -0.00000   2.04864
    R8        2.63224   0.00000   0.00000   0.00000   0.00000   2.63224
    R9        2.89761   0.00000  -0.00000  -0.00000  -0.00000   2.89761
   R10        2.62489   0.00000   0.00000  -0.00000  -0.00000   2.62489
   R11        4.06243   0.00000   0.00002  -0.00000   0.00002   4.06245
   R12        2.04636  -0.00000   0.00000  -0.00000   0.00000   2.04636
   R13        4.03045   0.00000   0.00001  -0.00000   0.00001   4.03046
   R14        2.37378   0.00000   0.00000  -0.00000   0.00000   2.37378
   R15        2.34826   0.00000  -0.00000   0.00000   0.00000   2.34826
   R16        2.53355  -0.00000   0.00000  -0.00000   0.00000   2.53355
   R17        2.83345  -0.00000  -0.00000  -0.00000  -0.00000   2.83345
   R18        3.41256   0.00000   0.00000   0.00000   0.00000   3.41256
   R19        2.64431   0.00000   0.00000  -0.00000   0.00000   2.64431
   R20        2.64172   0.00000   0.00000  -0.00000   0.00000   2.64173
   R21        2.62533  -0.00000   0.00000  -0.00000   0.00000   2.62533
   R22        2.05005   0.00000  -0.00000   0.00000  -0.00000   2.05005
   R23        2.62931   0.00000  -0.00000   0.00000  -0.00000   2.62930
   R24        2.04936   0.00000  -0.00000   0.00000  -0.00000   2.04936
   R25        2.63189   0.00000  -0.00000   0.00000  -0.00000   2.63189
   R26        2.05022   0.00000   0.00000  -0.00000   0.00000   2.05022
   R27        2.62780   0.00000   0.00000  -0.00000   0.00000   2.62780
   R28        2.05021  -0.00000  -0.00000  -0.00000  -0.00000   2.05021
   R29        2.04980   0.00000  -0.00000  -0.00000  -0.00000   2.04980
   R30        2.63355   0.00000   0.00003   0.00000   0.00003   2.63358
   R31        2.62442   0.00000  -0.00003  -0.00000  -0.00003   2.62439
   R32        2.04948  -0.00000  -0.00000   0.00000  -0.00000   2.04948
   R33        2.63402  -0.00000  -0.00003   0.00000  -0.00003   2.63399
   R34        3.36560  -0.00000   0.00000   0.00000   0.00000   3.36560
   R35        2.62593  -0.00000   0.00003   0.00000   0.00003   2.62596
   R36        2.05013   0.00000  -0.00000   0.00000   0.00000   2.05013
   R37        2.63563  -0.00000  -0.00003  -0.00000  -0.00003   2.63560
   R38        2.05182  -0.00000  -0.00000  -0.00000  -0.00000   2.05182
   R39        2.63895   0.00000   0.00003   0.00000   0.00003   2.63898
   R40        2.84339  -0.00000   0.00000  -0.00000   0.00000   2.84339
   R41        2.05227  -0.00000   0.00000   0.00000   0.00000   2.05227
   R42        2.06415  -0.00000  -0.00001  -0.00000  -0.00001   2.06414
   R43        2.06985   0.00000  -0.00001   0.00000  -0.00001   2.06984
   R44        2.06566   0.00000   0.00002   0.00000   0.00002   2.06568
    A1        2.09115   0.00000   0.00000   0.00000   0.00000   2.09115
    A2        2.10441  -0.00000   0.00000  -0.00000   0.00000   2.10441
    A3        2.08762  -0.00000  -0.00000   0.00000  -0.00000   2.08762
    A4        2.09363   0.00000   0.00000  -0.00000   0.00000   2.09364
    A5        2.09600  -0.00000   0.00000   0.00000   0.00000   2.09600
    A6        2.09349  -0.00000  -0.00000   0.00000  -0.00000   2.09349
    A7        2.11990  -0.00000  -0.00000   0.00000  -0.00000   2.11990
    A8        2.10777   0.00000  -0.00000   0.00000  -0.00000   2.10776
    A9        2.05549   0.00000   0.00000  -0.00000   0.00000   2.05549
   A10        2.04595   0.00000  -0.00000   0.00000  -0.00000   2.04595
   A11        2.08731  -0.00000  -0.00000   0.00000  -0.00000   2.08731
   A12        2.14900  -0.00000   0.00000   0.00000   0.00000   2.14900
   A13        2.13492  -0.00000   0.00000  -0.00000   0.00000   2.13492
   A14        2.11161  -0.00000  -0.00000   0.00000  -0.00000   2.11160
   A15        2.03665   0.00000   0.00000  -0.00000   0.00000   2.03665
   A16        2.07995  -0.00000  -0.00000   0.00000  -0.00000   2.07995
   A17        2.09715  -0.00000   0.00000  -0.00000  -0.00000   2.09714
   A18        2.10605   0.00000   0.00000   0.00000   0.00000   2.10605
   A19        2.05064   0.00000   0.00001  -0.00000   0.00001   2.05065
   A20        2.00527  -0.00000   0.00000  -0.00000  -0.00000   2.00527
   A21        2.04369   0.00000   0.00000  -0.00000   0.00000   2.04369
   A22        2.23388  -0.00000  -0.00000   0.00000  -0.00000   2.23388
   A23        2.20475  -0.00001  -0.00001   0.00000  -0.00001   2.20474
   A24        2.01742   0.00000   0.00002  -0.00000   0.00002   2.01743
   A25        2.30626  -0.00000  -0.00003   0.00000  -0.00003   2.30623
   A26        1.95946  -0.00000   0.00002  -0.00000   0.00001   1.95947
   A27        2.11477  -0.00000   0.00000  -0.00000   0.00000   2.11477
   A28        2.09946   0.00000   0.00000   0.00000   0.00000   2.09946
   A29        2.06869   0.00000  -0.00001   0.00000  -0.00001   2.06868
   A30        2.10659   0.00000   0.00000  -0.00000   0.00000   2.10659
   A31        2.08767  -0.00000   0.00000   0.00000   0.00000   2.08767
   A32        2.08888   0.00000  -0.00001   0.00000  -0.00000   2.08887
   A33        2.10774  -0.00000   0.00000  -0.00000   0.00000   2.10774
   A34        2.08026   0.00000   0.00000  -0.00000   0.00000   2.08027
   A35        2.09516  -0.00000  -0.00001   0.00000  -0.00001   2.09515
   A36        2.09951  -0.00000   0.00000  -0.00000   0.00000   2.09951
   A37        2.08793   0.00000  -0.00000   0.00000  -0.00000   2.08793
   A38        2.09575   0.00000   0.00000  -0.00000   0.00000   2.09575
   A39        2.09813   0.00000   0.00000  -0.00000   0.00000   2.09813
   A40        2.08828  -0.00000  -0.00000   0.00000  -0.00000   2.08828
   A41        2.09675  -0.00000   0.00000  -0.00000   0.00000   2.09675
   A42        2.08558   0.00000  -0.00000   0.00000  -0.00000   2.08558
   A43        2.09808  -0.00000   0.00000  -0.00000   0.00000   2.09809
   A44        2.09950   0.00000   0.00000  -0.00000   0.00000   2.09950
   A45        2.09335  -0.00000  -0.00000   0.00000  -0.00000   2.09335
   A46        2.09834   0.00000   0.00000  -0.00000   0.00000   2.09834
   A47        2.09126  -0.00000   0.00000  -0.00000   0.00000   2.09126
   A48        2.08216   0.00000   0.00000   0.00000   0.00000   2.08216
   A49        2.15058   0.00000  -0.00003   0.00000  -0.00003   2.15055
   A50        2.04962  -0.00000   0.00002  -0.00000   0.00002   2.04964
   A51        2.09700   0.00000   0.00000  -0.00000  -0.00000   2.09700
   A52        2.09807  -0.00000   0.00000   0.00000   0.00000   2.09808
   A53        2.08786  -0.00000  -0.00000  -0.00000  -0.00000   2.08785
   A54        2.11639  -0.00000  -0.00000   0.00000  -0.00000   2.11639
   A55        2.07898   0.00000  -0.00000  -0.00000  -0.00000   2.07898
   A56        2.08752   0.00000   0.00001  -0.00000   0.00000   2.08753
   A57        2.05718   0.00000   0.00000   0.00000   0.00000   2.05718
   A58        2.11739  -0.00000   0.00006   0.00000   0.00006   2.11745
   A59        2.10858   0.00000  -0.00006  -0.00000  -0.00006   2.10851
   A60        2.12002  -0.00000   0.00000  -0.00000  -0.00000   2.12002
   A61        2.07782  -0.00000   0.00000   0.00000   0.00001   2.07783
   A62        2.08534   0.00000  -0.00000   0.00000  -0.00000   2.08534
   A63        1.83899   0.00000  -0.00002   0.00000  -0.00002   1.83897
   A64        1.94164  -0.00000   0.00000   0.00000   0.00000   1.94164
   A65        1.93375   0.00000   0.00004  -0.00000   0.00004   1.93379
   A66        1.93998  -0.00000  -0.00004  -0.00000  -0.00004   1.93993
   A67        1.88054  -0.00000   0.00006   0.00000   0.00007   1.88061
   A68        1.89075   0.00000  -0.00004  -0.00000  -0.00004   1.89072
   A69        1.87464   0.00000  -0.00003   0.00000  -0.00003   1.87461
    D1        0.01938  -0.00000  -0.00001  -0.00000  -0.00001   0.01937
    D2       -3.13349   0.00000   0.00000  -0.00000  -0.00000  -3.13349
    D3       -3.12576  -0.00000  -0.00001   0.00000  -0.00001  -3.12577
    D4        0.00455   0.00000  -0.00000   0.00000  -0.00000   0.00455
    D5       -0.00229  -0.00000  -0.00002   0.00001  -0.00001  -0.00229
    D6        3.12944  -0.00000  -0.00002   0.00001  -0.00001   3.12943
    D7       -3.14036  -0.00000  -0.00001   0.00000  -0.00001  -3.14037
    D8       -0.00863   0.00000  -0.00001   0.00001  -0.00001  -0.00864
    D9       -0.00342   0.00000   0.00003  -0.00001   0.00002  -0.00340
   D10        3.12985   0.00000   0.00001   0.00000   0.00002   3.12986
   D11       -3.13375   0.00000   0.00002  -0.00001   0.00001  -3.13374
   D12       -0.00048   0.00000   0.00000   0.00000   0.00000  -0.00047
   D13       -0.02869  -0.00000  -0.00002   0.00001  -0.00001  -0.02869
   D14        3.06803   0.00000   0.00000   0.00002   0.00002   3.06806
   D15        3.12099  -0.00000  -0.00000   0.00000  -0.00000   3.12098
   D16       -0.06548   0.00000   0.00001   0.00001   0.00003  -0.06545
   D17        0.04665  -0.00000  -0.00001  -0.00000  -0.00001   0.04664
   D18       -3.08887   0.00000  -0.00001  -0.00000  -0.00001  -3.08888
   D19       -3.04835  -0.00000  -0.00003  -0.00001  -0.00005  -3.04839
   D20        0.09932  -0.00000  -0.00003  -0.00001  -0.00004   0.09927
   D21       -2.75501   0.00000   0.00005  -0.00002   0.00003  -2.75498
   D22        0.36051   0.00000   0.00004  -0.00001   0.00003   0.36054
   D23        0.33893   0.00000   0.00007  -0.00000   0.00006   0.33899
   D24       -2.82873   0.00000   0.00006   0.00000   0.00007  -2.82867
   D25       -0.03180   0.00000   0.00003  -0.00001   0.00002  -0.03178
   D26        3.11970   0.00000   0.00003  -0.00001   0.00002   3.11972
   D27        3.10396  -0.00000   0.00003  -0.00001   0.00002   3.10398
   D28       -0.02772  -0.00000   0.00003  -0.00001   0.00002  -0.02770
   D29        2.54758  -0.00001  -0.00001   0.00000  -0.00000   2.54758
   D30       -0.58827  -0.00000  -0.00001   0.00001  -0.00000  -0.58827
   D31       -0.42729   0.00000  -0.00004  -0.00002  -0.00006  -0.42735
   D32       -3.07968   0.00001   0.00002   0.00001   0.00002  -3.07966
   D33        0.07394   0.00001   0.00000   0.00001   0.00002   0.07396
   D34        2.27261   0.00000   0.00019  -0.00003   0.00016   2.27277
   D35       -0.84369   0.00000   0.00018  -0.00002   0.00016  -0.84353
   D36       -0.87862   0.00000   0.00020  -0.00003   0.00017  -0.87845
   D37        2.28826   0.00000   0.00019  -0.00003   0.00017   2.28843
   D38       -0.90396   0.00001  -0.00006   0.00000  -0.00006  -0.90402
   D39        2.24936   0.00001  -0.00008   0.00001  -0.00007   2.24929
   D40       -3.09757  -0.00000  -0.00001   0.00000  -0.00001  -3.09758
   D41        0.03392  -0.00000  -0.00000   0.00000  -0.00000   0.03392
   D42        0.01916  -0.00000  -0.00000   0.00000  -0.00000   0.01916
   D43       -3.13253   0.00000   0.00000  -0.00000   0.00000  -3.13253
   D44        3.10257   0.00000  -0.00000  -0.00000  -0.00000   3.10257
   D45       -0.04660   0.00000  -0.00002   0.00000  -0.00001  -0.04661
   D46       -0.01439  -0.00000  -0.00001   0.00000  -0.00001  -0.01440
   D47        3.11962  -0.00000  -0.00002   0.00001  -0.00002   3.11961
   D48       -0.01251   0.00000   0.00001  -0.00000   0.00001  -0.01250
   D49        3.12849   0.00000   0.00001  -0.00000   0.00000   3.12849
   D50        3.13919  -0.00000   0.00000   0.00000   0.00000   3.13919
   D51       -0.00300  -0.00000   0.00000   0.00000   0.00000  -0.00300
   D52        0.00292   0.00000   0.00001  -0.00000   0.00001   0.00293
   D53        3.13679   0.00000  -0.00000   0.00000  -0.00000   3.13679
   D54       -3.13103   0.00000   0.00003  -0.00001   0.00002  -3.13101
   D55        0.00284   0.00000   0.00002  -0.00001   0.00001   0.00285
   D56        0.00067  -0.00000  -0.00000  -0.00000  -0.00000   0.00067
   D57       -3.13396  -0.00000   0.00000  -0.00000  -0.00000  -3.13396
   D58       -3.14032  -0.00000  -0.00000   0.00000  -0.00000  -3.14032
   D59        0.00823  -0.00000   0.00000  -0.00000   0.00000   0.00823
   D60        0.00408  -0.00000  -0.00001   0.00000  -0.00000   0.00408
   D61        3.13871  -0.00000  -0.00001   0.00000  -0.00001   3.13870
   D62       -3.12974   0.00000   0.00001  -0.00000   0.00001  -3.12974
   D63        0.00489   0.00000   0.00000  -0.00000   0.00000   0.00489
   D64       -0.02005  -0.00000   0.00001  -0.00000   0.00000  -0.02005
   D65       -3.11673  -0.00000   0.00004  -0.00002   0.00003  -3.11670
   D66       -3.13881   0.00000  -0.00002  -0.00000  -0.00002  -3.13883
   D67        0.04770  -0.00000   0.00002  -0.00002   0.00000   0.04770
   D68        0.02109   0.00000  -0.00001  -0.00000  -0.00001   0.02108
   D69       -3.12015   0.00000  -0.00003   0.00000  -0.00002  -3.12017
   D70        3.13994  -0.00000   0.00002  -0.00000   0.00002   3.13996
   D71       -0.00130  -0.00000  -0.00000   0.00000   0.00000  -0.00129
   D72        0.00268   0.00000  -0.00001   0.00000  -0.00000   0.00267
   D73        3.11984  -0.00000  -0.00001  -0.00000  -0.00001   3.11983
   D74        3.10194   0.00000  -0.00005   0.00002  -0.00003   3.10191
   D75       -0.06409   0.00000  -0.00005   0.00001  -0.00003  -0.06412
   D76       -0.51809   0.00000  -0.00015   0.00002  -0.00013  -0.51823
   D77        2.66763  -0.00000  -0.00011   0.00000  -0.00011   2.66752
   D78        0.01434   0.00000   0.00001  -0.00000   0.00001   0.01436
   D79        3.12990  -0.00000   0.00001  -0.00000   0.00001   3.12991
   D80       -3.10296   0.00000   0.00001   0.00000   0.00002  -3.10294
   D81        0.01259   0.00000   0.00001   0.00000   0.00002   0.01261
   D82       -0.01346  -0.00000  -0.00002  -0.00000  -0.00002  -0.01348
   D83        3.13816  -0.00000  -0.00014  -0.00000  -0.00014   3.13802
   D84       -3.12889   0.00000  -0.00002   0.00000  -0.00002  -3.12890
   D85        0.02273   0.00000  -0.00014   0.00000  -0.00014   0.02259
   D86       -0.00427   0.00000   0.00001   0.00000   0.00002  -0.00426
   D87        3.13696  -0.00000   0.00003  -0.00000   0.00003   3.13699
   D88        3.12735   0.00000   0.00014   0.00000   0.00014   3.12749
   D89       -0.01460   0.00000   0.00016  -0.00000   0.00015  -0.01445
   D90       -0.32487   0.00000   0.00347  -0.00000   0.00347  -0.32140
   D91        1.76666   0.00000   0.00358   0.00000   0.00358   1.77024
   D92       -2.43352   0.00000   0.00354   0.00000   0.00355  -2.42998
   D93        2.82704   0.00000   0.00335  -0.00000   0.00334   2.83038
   D94       -1.36462   0.00000   0.00345   0.00000   0.00345  -1.36116
   D95        0.71839   0.00000   0.00342   0.00000   0.00342   0.72181
         Item               Value     Threshold  Converged?
 Maximum Force            0.000009     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.006436     0.001800     NO 
 RMS     Displacement     0.000801     0.001200     YES
 Predicted change in Energy=-1.592549D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.455968   -2.875609    2.220473
      2          6           0       -2.805029   -2.548086    2.301499
      3          6           0       -3.427048   -1.902744    1.240362
      4          6           0       -2.726587   -1.565601    0.081358
      5          6           0       -1.368138   -1.871539    0.046074
      6          6           0       -0.728976   -2.534764    1.085791
      7          1           0       -0.963800   -3.392519    3.036997
      8          1           0       -3.374810   -2.805203    3.187936
      9          1           0       -4.480549   -1.650980    1.285116
     10          1           0        0.324492   -2.777077    1.021515
     11         53           0       -0.152767   -1.319615   -1.639068
     12          6           0       -3.476085   -0.941708   -1.101927
     13          8           0       -2.907249   -1.069183   -2.214624
     14          8           0       -4.569614   -0.403764   -0.859069
     15          6           0        1.875869   -0.783661   -1.256512
     16          6           0        2.368626   -0.312592   -0.102060
     17          6           0        3.819407    0.065517   -0.123462
     18          6           0        4.251732    1.305846    0.358974
     19          6           0        4.768589   -0.810607   -0.657973
     20          6           0        5.591244    1.667178    0.286832
     21          1           0        3.531355    1.995950    0.785229
     22          6           0        6.110994   -0.450945   -0.725030
     23          1           0        4.448451   -1.782905   -1.016067
     24          6           0        6.527302    0.789923   -0.255325
     25          1           0        5.905453    2.638145    0.655025
     26          1           0        6.833005   -1.146762   -1.139283
     27          1           0        7.573918    1.070562   -0.304525
     28          6           0        0.028855    1.800682    0.146874
     29          6           0        0.147381    0.906037    1.208838
     30          6           0       -0.905324    0.777703    2.113355
     31          6           0       -2.060154    1.533567    1.952066
     32          6           0       -2.202644    2.418392    0.883436
     33          6           0       -1.139107    2.534594   -0.014094
     34          1           0        0.837669    1.910665   -0.567234
     35          1           0       -0.837065    0.071140    2.933768
     36          1           0       -2.874197    1.412252    2.660255
     37          1           0       -1.223709    3.212730   -0.858134
     38         16           0        1.617062   -0.050939    1.518984
     39          6           0       -3.454317    3.234139    0.704936
     40          1           0       -4.285092    2.814692    1.276765
     41          1           0       -3.299802    4.263316    1.046451
     42          1           0       -3.749013    3.279328   -0.346729
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390612   0.000000
     3  C    2.406707   1.389023   0.000000
     4  C    2.811833   2.429086   1.395565   0.000000
     5  C    2.396639   2.758498   2.380422   1.392920   0.000000
     6  C    1.390035   2.405851   2.775416   2.436926   1.389030
     7  H    1.084499   2.155029   3.393363   3.896261   3.379717
     8  H    2.150092   1.084679   2.147138   3.406998   3.843144
     9  H    3.394510   2.155273   1.084091   2.129016   3.357228
    10  H    2.148778   3.388908   3.858290   3.414769   2.153248
    11  I    4.360677   4.906292   4.399099   3.105627   2.149756
    12  C    4.342716   3.822836   2.532255   1.533347   2.574089
    13  O    5.003946   4.753207   3.591928   2.355972   2.850157
    14  O    5.028756   4.207264   2.821349   2.372976   3.636358
    15  C    5.250410   6.138684   5.967215   4.856328   3.661119
    16  C    5.156621   6.127090   6.157964   5.250225   4.051624
    17  C    6.478722   7.522933   7.631853   6.749262   5.539996
    18  C    7.316255   8.271884   8.368725   7.551106   6.463483
    19  C    7.162038   8.314866   8.483213   7.569298   6.267429
    20  C    8.604596   9.608576   9.745930   8.926331   7.811112
    21  H    7.117964   7.943368   7.989138   7.234771   6.285607
    22  C    8.474308   9.646416   9.846052   8.944023   7.651804
    23  H    6.821389   8.012784   8.193248   7.261730   5.913434
    24  C    9.126791  10.235822  10.420011   9.554910   8.337397
    25  H    9.329665  10.270364  10.395089   9.618352   8.579813
    26  H    9.109552  10.329298  10.559494   9.646304   8.317999
    27  H   10.172843  11.296395  11.499934  10.639486   9.420151
    28  C    5.326557   5.620062   5.182118   4.350703   3.930262
    29  C    4.230246   4.673500   4.546074   3.954731   3.371015
    30  C    3.696130   3.834730   3.782328   3.596816   3.392098
    31  C    4.458466   4.163753   3.766053   3.680833   3.963136
    32  C    5.511047   5.199969   4.505417   4.097566   4.449841
    33  C    5.862081   5.828457   5.147651   4.397818   4.412492
    34  H    5.995039   6.432677   5.999775   5.020858   4.421176
    35  H    3.094376   3.336613   3.670402   3.792816   3.520627
    36  H    4.537680   3.977156   3.648416   3.942094   4.459309
    37  H    6.826393   6.758022   5.952014   5.096444   5.166067
    38  S    4.232536   5.138381   5.380507   4.819570   3.794135
    39  C    6.604489   6.033632   5.164784   4.894482   5.554655
    40  H    6.424489   5.656859   4.794973   4.800511   5.655438
    41  H    7.466077   6.943712   6.170420   5.936013   6.509111
    42  H    7.052080   6.470160   5.429216   4.970106   5.688083
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144316   0.000000
     8  H    3.390072   2.486100   0.000000
     9  H    3.859418   4.297624   2.485078   0.000000
    10  H    1.082886   2.469946   4.287074   4.942267   0.000000
    11  I    3.038661   5.178831   5.990701   5.233580   3.070940
    12  C    3.856234   5.426670   4.678225   2.685143   4.724613
    13  O    4.217290   6.062541   5.693859   3.880972   4.881971
    14  O    4.803554   6.092116   4.855174   2.482138   5.755126
    15  C    3.916371   5.770969   7.170033   6.900447   3.401453
    16  C    3.993016   5.517671   7.072781   7.115247   3.393315
    17  C    5.376946   6.695192   8.423963   8.591841   4.648198
    18  C    6.331350   7.513202   9.114158   9.265705   5.703721
    19  C    6.019688   7.292417   9.224119   9.488328   5.141758
    20  C    7.631502   8.725396  10.431141  10.651186   6.930356
    21  H    6.226406   7.369700   8.747524   8.817063   5.755136
    22  C    7.376080   8.535714  10.527787  10.847192   6.476490
    23  H    5.638160   6.950586   8.939918   9.221708   4.706076
    24  C    8.093560   9.189604  11.082996  11.379972   7.268333
    25  H    8.423788   9.446128  11.053007  11.254451   7.784990
    26  H    8.003815   9.125508  11.210474  11.581384   7.048952
    27  H    9.158024  10.196936  12.128211  12.459693   8.313657
    28  C    4.500218   6.025571   6.484379   5.791744   4.669933
    29  C    3.552781   4.801507   5.485978   5.287901   3.692125
    30  C    3.472668   4.271684   4.482220   4.400763   3.916761
    31  C    4.367355   5.161918   4.699002   4.055179   5.013394
    32  C    5.171692   6.319751   5.828434   4.680811   5.779133
    33  C    5.203494   6.668625   6.615497   5.511100   5.606109
    34  H    4.994867   6.660295   7.354297   6.663329   4.976182
    35  H    3.196473   3.467513   3.844229   4.354162   3.621914
    36  H    4.760236   5.184339   4.279718   3.722199   5.519742
    37  H    6.087470   7.672608   7.563956   6.233475   6.465895
    38  S    3.443971   4.486799   5.940551   6.308382   3.057783
    39  C    6.391618   7.453441   6.530334   5.025351   7.107344
    40  H    6.426438   7.256643   6.005364   4.469955   7.251296
    41  H    7.268052   8.248090   7.386172   6.035729   7.918539
    42  H    6.706444   7.982515   7.046659   5.244616   7.426006
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387591   0.000000
    13  O    2.825092   1.256153   0.000000
    14  O    4.577741   1.242646   2.245834   0.000000
    15  C    2.132830   5.356518   4.886483   6.468889   0.000000
    16  C    3.119922   5.962899   5.733254   6.980010   1.340699
    17  C    4.471446   7.429408   7.135012   8.434276   2.404630
    18  C    5.503166   8.179540   7.969640   9.067664   3.552543
    19  C    5.043945   8.257659   7.836358   9.349223   2.954116
    20  C    6.754531   9.536843   9.271964  10.432876   4.710895
    21  H    5.517513   7.829138   7.736263   8.607440   3.825648
    22  C    6.389426   9.607028   9.161321  10.681553   4.281291
    23  H    4.666259   7.969520   7.486805   9.124262   2.770285
    24  C    7.140604  10.187396   9.813556  11.177251   5.011424
    25  H    7.591362  10.193895   9.982128  11.012389   5.621413
    26  H    7.005761  10.311197   9.799741  11.430235   4.971799
    27  H    8.197294  11.260002  10.866547  12.245265   6.067305
    28  C    3.599838   4.622209   4.736402   5.197828   3.472720
    29  C    3.626870   4.677959   4.995232   5.314306   3.452637
    30  C    4.364145   4.461303   5.113716   4.863968   4.639924
    31  C    4.967396   4.178364   4.985297   4.237112   5.581828
    32  C    4.953556   4.105312   4.717799   4.074731   5.609527
    33  C    4.297480   4.327762   4.577758   4.595249   4.652365
    34  H    3.544644   5.199076   5.061402   5.889011   2.968561
    35  H    4.828384   4.927181   5.664974   5.342571   5.064498
    36  H    5.775245   4.478550   5.470197   4.307899   6.536530
    37  H    4.722175   4.732017   4.796786   4.926876   5.073188
    38  S    3.836030   5.796791   5.953657   6.637362   2.882229
    39  C    6.093543   4.550047   5.228929   4.113920   6.957074
    40  H    6.532281   4.519204   5.401179   3.873138   7.571201
    41  H    6.948738   5.633727   6.262927   5.198563   7.587041
    42  H    5.979415   4.296738   4.806989   3.808023   6.998206
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499397   0.000000
    18  C    2.525467   1.399309   0.000000
    19  C    2.513340   1.397941   2.404307   0.000000
    20  C    3.802104   2.423440   1.389265   2.776479   0.000000
    21  H    2.732872   2.152967   1.084841   3.389741   2.144676
    22  C    3.796387   2.424868   2.778172   1.391368   2.404257
    23  H    2.706086   2.146882   3.386712   1.084474   3.860906
    24  C    4.305069   2.806215   2.412832   2.411824   1.392737
    25  H    4.667888   3.402359   2.144169   3.861387   1.084929
    26  H    4.658578   3.403422   3.863034   2.146270   3.390285
    27  H    5.389729   3.890919   3.395956   3.396115   2.153289
    28  C    3.162660   4.177579   4.257057   5.470985   5.565750
    29  C    2.852620   3.995657   4.210441   5.271376   5.573605
    30  C    4.100678   5.275760   5.472843   6.511242   6.806816
    31  C    5.219371   6.405641   6.513809   7.677186   7.831650
    32  C    5.415347   6.543314   6.570524   7.835844   7.852703
    33  C    4.518672   5.540322   5.541673   6.819517   6.792686
    34  H    2.739176   3.534440   3.588801   4.781808   4.835824
    35  H    4.431699   5.570406   5.835231   6.715760   7.132795
    36  H    6.171926   7.373406   7.489064   8.623451   8.795556
    37  H    5.089638   5.989801   5.924357   7.220453   7.081190
    38  S    1.805851   2.749822   3.182448   3.904914   4.501582
    39  C    6.865654   7.977059   7.951175   9.264646   9.189796
    40  H    7.480176   8.671880   8.717587   9.942592   9.991935
    41  H    7.374896   8.347057   8.139098   9.682390   9.293419
    42  H    7.098398   8.225534   8.270705   9.453781   9.499517
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862994   0.000000
    23  H    4.285497   2.150086   0.000000
    24  C    3.393075   1.390572   3.394083   0.000000
    25  H    2.462867   3.389584   4.945815   2.152059   0.000000
    26  H    4.947856   1.084926   2.471024   2.150717   4.290153
    27  H    4.287917   2.152198   4.291517   1.084705   2.482303
    28  C    3.565547   6.543887   5.807525   6.588870   5.957681
    29  C    3.580312   6.414509   5.538936   6.546804   6.038403
    30  C    4.788754   7.667772   6.709165   7.800944   7.209345
    31  C    5.730644   8.824557   7.884843   8.897752   8.145754
    32  C    5.750377   8.940740   8.092964   8.953247   8.114290
    33  C    4.768885   7.872918   7.132009   7.866123   7.077024
    34  H    3.015356   5.780144   5.184752   5.807347   5.263610
    35  H    5.234903   7.869873   6.853857   8.057349   7.565960
    36  H    6.699815   9.780865   8.794631   9.862864   9.088786
    37  H    5.176082   8.199884   7.560074   8.143190   7.310592
    38  S    2.897011   5.038952   4.176476   5.288259   5.134969
    39  C    7.095010  10.349871   9.517685  10.321289   9.378859
    40  H    7.874566  11.079268  10.132608  11.106523  10.211021
    41  H    7.202353  10.673588  10.042220  10.503859   9.355807
    42  H    7.478779  10.548829   9.657775  10.573937   9.727453
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482398   0.000000
    28  C    7.525827   7.593735   0.000000
    29  C    7.377345   7.580949   1.393630   0.000000
    30  C    8.611908   8.822101   2.405457   1.393847   0.000000
    31  C    9.789223   9.905652   2.773812   2.412342   1.389596
    32  C    9.921928   9.940275   2.429748   2.813489   2.426438
    33  C    8.852852   8.839940   1.388767   2.408902   2.769000
    34  H    6.754195   6.793515   1.084539   2.154113   3.392224
    35  H    8.769436   9.068078   3.392331   2.154431   1.084882
    36  H   10.733816  10.865992   3.859491   3.390103   2.139676
    37  H    9.164871   9.071583   2.138420   3.387195   3.854928
    38  S    5.955944   6.329857   2.798854   1.780998   2.720727
    39  C   11.332362  11.283707   3.807719   4.318125   3.809867
    40  H   12.047509  12.090434   4.573293   4.826427   4.033861
    41  H   11.692739  11.413002   4.237188   4.814640   4.361342
    42  H   11.497718  11.536429   4.086848   4.820185   4.516271
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394701   0.000000
    33  C    2.390851   1.396486   0.000000
    34  H    3.858297   3.406718   2.145435   0.000000
    35  H    2.144383   3.402684   3.853534   4.294834   0.000000
    36  H    1.085778   2.149509   3.379694   4.943991   2.454241
    37  H    3.378824   2.149965   1.086015   2.455458   4.939393
    38  S    4.027423   4.592567   4.078207   2.967768   2.835358
    39  C    2.528036   1.504656   2.523206   4.668098   4.671430
    40  H    2.654743   2.156004   3.412037   5.519083   4.707613
    41  H    3.131835   2.152690   2.963417   5.025695   5.215494
    42  H    3.344306   2.155406   2.734389   4.791608   5.434480
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283094   0.000000
    38  S    4.859509   4.936821   0.000000
    39  C    2.734791   2.723831   6.096990   0.000000
    40  H    2.423119   3.753438   6.565511   1.092297   0.000000
    41  H    3.303644   3.006881   6.558325   1.095313   1.767018
    42  H    3.645988   2.577427   6.585311   1.093110   1.771723
                   41         42
    41  H    0.000000
    42  H    1.763796   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.916966   -1.060510    3.057213
      2          6           0       -3.227042   -0.644452    2.846504
      3          6           0       -3.724052   -0.546179    1.553171
      4          6           0       -2.934527   -0.853335    0.444159
      5          6           0       -1.615200   -1.229220    0.685642
      6          6           0       -1.101936   -1.354556    1.970264
      7          1           0       -1.523194   -1.154832    4.063287
      8          1           0       -3.864636   -0.406598    3.691151
      9          1           0       -4.746587   -0.233649    1.374286
     10          1           0       -0.077463   -1.668163    2.127574
     11         53           0       -0.265240   -1.635005   -0.937441
     12          6           0       -3.554202   -0.823787   -0.958083
     13          8           0       -2.946056   -1.506568   -1.819413
     14          8           0       -4.596788   -0.163200   -1.102326
     15          6           0        1.786113   -1.118888   -0.664426
     16          6           0        2.266036   -0.186667    0.171105
     17          6           0        3.747471    0.036595    0.110290
     18          6           0        4.281368    1.324235   -0.012188
     19          6           0        4.626305   -1.049995    0.145121
     20          6           0        5.653106    1.515978   -0.120016
     21          1           0        3.615954    2.180794   -0.032471
     22          6           0        6.000486   -0.857473    0.042810
     23          1           0        4.225400   -2.051017    0.260503
     24          6           0        6.519175    0.425617   -0.092587
     25          1           0        6.047473    2.521071   -0.226478
     26          1           0        6.666321   -1.713391    0.076464
     27          1           0        7.590433    0.577392   -0.169761
     28          6           0        0.148994    1.939286   -0.829333
     29          6           0        0.119934    1.657022    0.535104
     30          6           0       -0.984876    2.048679    1.289298
     31          6           0       -2.045227    2.710515    0.682168
     32          6           0       -2.040653    2.982600   -0.685728
     33          6           0       -0.926699    2.582944   -1.427048
     34          1           0        0.999993    1.639157   -1.430953
     35          1           0       -1.032079    1.818694    2.348471
     36          1           0       -2.902299    2.998241    1.283462
     37          1           0       -0.897488    2.777828   -2.495035
     38         16           0        1.464579    0.869333    1.397329
     39          6           0       -3.190101    3.695105   -1.345346
     40          1           0       -4.087872    3.657701   -0.724281
     41          1           0       -2.946957    4.749088   -1.517717
     42          1           0       -3.424842    3.250664   -2.316046
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2624480           0.1131863           0.1011965
 Basis read from rwf:  (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.8447618509 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.8077715212 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.8023577889 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.19D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.98D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000094    0.000003    0.000012 Ang=  -0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37935408.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.21D-14 for    733.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.39D-15 for   2462    127.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.14D-14 for    585.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.55D-14 for   3048   2543.
 Error on total polarization charges =  0.06431
 SCF Done:  E(RwB97XD) =  -8316.25187799     A.U. after   10 cycles
            NFock= 10  Conv=0.73D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000983    0.000003214    0.000006730
      2        6           0.000001107    0.000002863    0.000006203
      3        6           0.000000843    0.000000622    0.000004585
      4        6           0.000000123   -0.000002286    0.000003604
      5        6           0.000000790   -0.000001455    0.000004887
      6        6           0.000001060    0.000001197    0.000005303
      7        1           0.000001245    0.000005176    0.000007808
      8        1           0.000001111    0.000004794    0.000006684
      9        1           0.000000506    0.000000276    0.000004212
     10        1           0.000000412    0.000000759    0.000006073
     11       53          -0.000000254   -0.000004421    0.000003958
     12        6           0.000000135   -0.000004619    0.000002708
     13        8           0.000000485   -0.000006636    0.000003193
     14        8           0.000000289   -0.000004021    0.000001459
     15        6           0.000000747   -0.000003404    0.000001953
     16        6           0.000000511   -0.000000304    0.000000752
     17        6           0.000000129   -0.000000398   -0.000000293
     18        6          -0.000000380    0.000000853   -0.000002713
     19        6           0.000000170   -0.000001137    0.000001801
     20        6          -0.000000550    0.000001197   -0.000003608
     21        1          -0.000000557    0.000001713   -0.000004230
     22        6           0.000000118   -0.000000758    0.000000911
     23        1           0.000000416   -0.000001965    0.000003900
     24        6          -0.000000223    0.000000231   -0.000001807
     25        1          -0.000000739    0.000002081   -0.000005793
     26        1           0.000000278   -0.000001537    0.000002384
     27        1          -0.000000333    0.000000521   -0.000002514
     28        6          -0.000000998   -0.000000227   -0.000003936
     29        6          -0.000000336    0.000001994   -0.000000759
     30        6           0.000000738    0.000002964   -0.000001127
     31        6          -0.000000748    0.000002843   -0.000003188
     32        6          -0.000001490   -0.000000839   -0.000003880
     33        6          -0.000000311   -0.000001423   -0.000005184
     34        1          -0.000000551   -0.000002535   -0.000004196
     35        1           0.000000216    0.000004902    0.000000401
     36        1          -0.000000216    0.000003687   -0.000002682
     37        1          -0.000001059   -0.000003486   -0.000006697
     38       16          -0.000000102    0.000002518    0.000000355
     39        6          -0.000000887   -0.000000900   -0.000006668
     40        1          -0.000000530    0.000000318   -0.000005472
     41        1          -0.000001142    0.000000391   -0.000008594
     42        1          -0.000001005   -0.000002763   -0.000006524
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008594 RMS     0.000002995

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000002652 RMS     0.000000475
 Search for a local minimum.
 Step number 100 out of a maximum of  200
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   57   58   60
                                                     61   63   65   67   66
                                                     68   64   69   70   71
                                                     72   73   74   75   76
                                                     77   78   79   80   81
                                                     82   83   84   85   86
                                                     87   88   89   90   91
                                                     92   93   95   96   97
                                                     98   99  100
 DE=  1.48D-07 DEPred=-1.59D-08 R=-9.29D+00
 Trust test=-9.29D+00 RLast= 8.52D-03 DXMaxT set to 5.00D-02
 ITU= -1 -1  1 -1  1 -1 -1  0  1 -1  1 -1 -1  0  1  0 -1  1  1  1
 ITU= -1  1 -1  1 -1 -1  1  1 -1 -1  0  0  0 -1 -1 -1  1 -1 -1  1
 ITU=  1 -1  1  1 -1  1  1 -1 -1  0 -1  1  1 -1 -1  1 -1  0  1 -1
 ITU=  1 -1  0  1  0 -1  1  1 -1 -1  1  1 -1 -1  0  1 -1  1 -1  0
 ITU= -1  1  0  1 -1  0  0  0  0  0  1  1 -1  1  0 -1  1  0  1  0
     Eigenvalues ---    0.00024   0.00375   0.00480   0.00605   0.01148
     Eigenvalues ---    0.01536   0.01602   0.01639   0.01695   0.01720
     Eigenvalues ---    0.01765   0.01823   0.01842   0.01878   0.02120
     Eigenvalues ---    0.02197   0.02246   0.02304   0.02367   0.02420
     Eigenvalues ---    0.02448   0.02546   0.02564   0.02611   0.02672
     Eigenvalues ---    0.02727   0.02735   0.02813   0.02847   0.02909
     Eigenvalues ---    0.02946   0.02985   0.03234   0.04919   0.05621
     Eigenvalues ---    0.05795   0.06873   0.10476   0.10589   0.10701
     Eigenvalues ---    0.11136   0.11141   0.11265   0.11530   0.11629
     Eigenvalues ---    0.11733   0.11926   0.12153   0.12197   0.12232
     Eigenvalues ---    0.12302   0.12469   0.12567   0.12641   0.14084
     Eigenvalues ---    0.14648   0.14709   0.15784   0.17052   0.18222
     Eigenvalues ---    0.18650   0.18742   0.18882   0.19244   0.19312
     Eigenvalues ---    0.19473   0.19506   0.19580   0.19933   0.20566
     Eigenvalues ---    0.21143   0.21570   0.22700   0.24385   0.25860
     Eigenvalues ---    0.26623   0.28004   0.29089   0.30151   0.31151
     Eigenvalues ---    0.32178   0.32828   0.34074   0.34175   0.34723
     Eigenvalues ---    0.35818   0.36019   0.36043   0.36082   0.36109
     Eigenvalues ---    0.36134   0.36249   0.36269   0.36279   0.36405
     Eigenvalues ---    0.36475   0.36545   0.36776   0.37872   0.40000
     Eigenvalues ---    0.41532   0.42295   0.42437   0.42480   0.43033
     Eigenvalues ---    0.43633   0.47240   0.47447   0.47792   0.47879
     Eigenvalues ---    0.48039   0.48412   0.51531   0.51715   0.51949
     Eigenvalues ---    0.54602   0.56094   0.70023   0.82212   2.44167
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:   100   99   98   97   96   95   94   93   92   91
 RFO step:  Lambda=-1.37023717D-10.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 DIIS inversion failure, remove point   4.
 RFO-DIIS uses    3 points instead of   10
 DidBck=F Rises=T RFO-DIIS coefs:    0.90891    0.09550   -0.00441    0.00000    0.00000
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00004267 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62788   0.00000  -0.00000  -0.00000  -0.00000   2.62788
    R2        2.62678   0.00000   0.00000   0.00000   0.00000   2.62679
    R3        2.04941   0.00000  -0.00000   0.00000   0.00000   2.04941
    R4        2.62487   0.00000   0.00000   0.00000   0.00000   2.62487
    R5        2.04975  -0.00000  -0.00000  -0.00000  -0.00000   2.04975
    R6        2.63724  -0.00000  -0.00000   0.00000  -0.00000   2.63724
    R7        2.04864   0.00000  -0.00000   0.00000   0.00000   2.04864
    R8        2.63224  -0.00000  -0.00000   0.00000   0.00000   2.63224
    R9        2.89761  -0.00000  -0.00000   0.00000   0.00000   2.89761
   R10        2.62489  -0.00000  -0.00000  -0.00000  -0.00000   2.62489
   R11        4.06245  -0.00000   0.00000   0.00000   0.00000   4.06245
   R12        2.04636  -0.00000   0.00000  -0.00000  -0.00000   2.04636
   R13        4.03046   0.00000   0.00000  -0.00001  -0.00000   4.03046
   R14        2.37378  -0.00000   0.00000   0.00000   0.00000   2.37378
   R15        2.34826  -0.00000  -0.00000   0.00000  -0.00000   2.34826
   R16        2.53355  -0.00000   0.00000  -0.00000   0.00000   2.53355
   R17        2.83345  -0.00000  -0.00000  -0.00000  -0.00000   2.83345
   R18        3.41256   0.00000   0.00000   0.00000   0.00000   3.41257
   R19        2.64431  -0.00000   0.00000  -0.00000   0.00000   2.64431
   R20        2.64173  -0.00000   0.00000  -0.00000  -0.00000   2.64173
   R21        2.62533  -0.00000   0.00000  -0.00000  -0.00000   2.62533
   R22        2.05005   0.00000  -0.00000   0.00000   0.00000   2.05005
   R23        2.62930   0.00000  -0.00000   0.00000   0.00000   2.62930
   R24        2.04936   0.00000  -0.00000   0.00000  -0.00000   2.04936
   R25        2.63189   0.00000  -0.00000   0.00000   0.00000   2.63189
   R26        2.05022  -0.00000   0.00000  -0.00000  -0.00000   2.05022
   R27        2.62780  -0.00000   0.00000  -0.00000  -0.00000   2.62780
   R28        2.05021  -0.00000   0.00000  -0.00000  -0.00000   2.05021
   R29        2.04980   0.00000   0.00000  -0.00000  -0.00000   2.04980
   R30        2.63358   0.00000   0.00000   0.00000   0.00000   2.63358
   R31        2.62439  -0.00000  -0.00000  -0.00000  -0.00000   2.62439
   R32        2.04948   0.00000   0.00000   0.00000   0.00000   2.04948
   R33        2.63399  -0.00000  -0.00000  -0.00000  -0.00000   2.63399
   R34        3.36560   0.00000   0.00000  -0.00000   0.00000   3.36560
   R35        2.62596   0.00000   0.00000   0.00000   0.00000   2.62596
   R36        2.05013   0.00000   0.00000   0.00000   0.00000   2.05013
   R37        2.63560  -0.00000  -0.00000  -0.00000  -0.00000   2.63560
   R38        2.05182  -0.00000   0.00000  -0.00000  -0.00000   2.05182
   R39        2.63898   0.00000   0.00000   0.00000   0.00000   2.63898
   R40        2.84339  -0.00000  -0.00000  -0.00000  -0.00000   2.84339
   R41        2.05227   0.00000   0.00000   0.00000   0.00000   2.05227
   R42        2.06414  -0.00000   0.00000  -0.00000  -0.00000   2.06414
   R43        2.06984   0.00000  -0.00000   0.00000   0.00000   2.06984
   R44        2.06568   0.00000   0.00000   0.00000   0.00000   2.06568
    A1        2.09115  -0.00000  -0.00000  -0.00000  -0.00000   2.09115
    A2        2.10441  -0.00000   0.00000  -0.00000  -0.00000   2.10441
    A3        2.08762   0.00000  -0.00000   0.00000   0.00000   2.08762
    A4        2.09364  -0.00000  -0.00000  -0.00000  -0.00000   2.09364
    A5        2.09600   0.00000   0.00000   0.00000   0.00000   2.09600
    A6        2.09349   0.00000  -0.00000   0.00000   0.00000   2.09349
    A7        2.11990  -0.00000   0.00000   0.00000   0.00000   2.11990
    A8        2.10776   0.00000   0.00000   0.00000   0.00000   2.10777
    A9        2.05549   0.00000  -0.00000  -0.00000  -0.00000   2.05549
   A10        2.04595   0.00000  -0.00000  -0.00000  -0.00000   2.04595
   A11        2.08731   0.00000   0.00000   0.00000   0.00000   2.08731
   A12        2.14900  -0.00000   0.00000  -0.00000  -0.00000   2.14900
   A13        2.13492   0.00000   0.00000   0.00000   0.00000   2.13492
   A14        2.11160  -0.00000   0.00000   0.00000   0.00000   2.11161
   A15        2.03665   0.00000  -0.00000  -0.00000  -0.00000   2.03665
   A16        2.07995  -0.00000  -0.00000   0.00000   0.00000   2.07995
   A17        2.09714   0.00000  -0.00000   0.00000   0.00000   2.09714
   A18        2.10605   0.00000   0.00000  -0.00000  -0.00000   2.10605
   A19        2.05065   0.00000  -0.00000   0.00000  -0.00000   2.05064
   A20        2.00527  -0.00000   0.00000  -0.00000  -0.00000   2.00527
   A21        2.04369   0.00000   0.00000   0.00000   0.00000   2.04369
   A22        2.23388   0.00000  -0.00000  -0.00000  -0.00000   2.23388
   A23        2.20474  -0.00000  -0.00001   0.00000  -0.00000   2.20473
   A24        2.01743   0.00000   0.00000  -0.00000   0.00000   2.01743
   A25        2.30623  -0.00000  -0.00000   0.00000  -0.00000   2.30623
   A26        1.95947   0.00000   0.00000  -0.00000  -0.00000   1.95947
   A27        2.11477  -0.00000   0.00000  -0.00000  -0.00000   2.11477
   A28        2.09946  -0.00000  -0.00000   0.00000   0.00000   2.09947
   A29        2.06868   0.00000  -0.00000   0.00000   0.00000   2.06868
   A30        2.10659  -0.00000   0.00000  -0.00000  -0.00000   2.10659
   A31        2.08767   0.00000   0.00000  -0.00000  -0.00000   2.08767
   A32        2.08887  -0.00000  -0.00000   0.00000   0.00000   2.08887
   A33        2.10774  -0.00000   0.00000  -0.00000  -0.00000   2.10774
   A34        2.08027  -0.00000  -0.00000  -0.00000  -0.00000   2.08027
   A35        2.09515   0.00000  -0.00000   0.00000   0.00000   2.09515
   A36        2.09951  -0.00000   0.00000  -0.00000  -0.00000   2.09951
   A37        2.08793   0.00000  -0.00000   0.00000   0.00000   2.08793
   A38        2.09575  -0.00000   0.00000  -0.00000  -0.00000   2.09575
   A39        2.09813   0.00000   0.00000   0.00000   0.00000   2.09813
   A40        2.08828  -0.00000  -0.00000   0.00000   0.00000   2.08828
   A41        2.09675   0.00000   0.00000  -0.00000  -0.00000   2.09675
   A42        2.08558  -0.00000  -0.00000   0.00000   0.00000   2.08558
   A43        2.09809  -0.00000   0.00000  -0.00000  -0.00000   2.09808
   A44        2.09950   0.00000   0.00000  -0.00000   0.00000   2.09950
   A45        2.09335  -0.00000   0.00000  -0.00000  -0.00000   2.09335
   A46        2.09834  -0.00000   0.00000  -0.00000  -0.00000   2.09834
   A47        2.09126   0.00000  -0.00000   0.00000   0.00000   2.09126
   A48        2.08216   0.00000   0.00000   0.00000   0.00000   2.08216
   A49        2.15055   0.00000  -0.00000   0.00000   0.00000   2.15055
   A50        2.04964  -0.00000   0.00000  -0.00000  -0.00000   2.04964
   A51        2.09700  -0.00000   0.00000  -0.00000  -0.00000   2.09700
   A52        2.09808   0.00000  -0.00000  -0.00000  -0.00000   2.09808
   A53        2.08785   0.00000   0.00000   0.00000   0.00000   2.08785
   A54        2.11639  -0.00000  -0.00000  -0.00000  -0.00000   2.11639
   A55        2.07898   0.00000   0.00000   0.00000   0.00000   2.07898
   A56        2.08753  -0.00000   0.00000  -0.00000  -0.00000   2.08753
   A57        2.05718   0.00000   0.00000   0.00000   0.00000   2.05718
   A58        2.11745   0.00000  -0.00000   0.00000   0.00000   2.11746
   A59        2.10851  -0.00000   0.00000  -0.00000  -0.00000   2.10851
   A60        2.12002   0.00000  -0.00000   0.00000  -0.00000   2.12002
   A61        2.07783  -0.00000   0.00000  -0.00000   0.00000   2.07783
   A62        2.08534   0.00000  -0.00000  -0.00000  -0.00000   2.08534
   A63        1.83897  -0.00000  -0.00000   0.00000   0.00000   1.83897
   A64        1.94164  -0.00000  -0.00000  -0.00000  -0.00000   1.94164
   A65        1.93379  -0.00000   0.00000   0.00000   0.00000   1.93379
   A66        1.93993   0.00000  -0.00000  -0.00000  -0.00000   1.93993
   A67        1.88061   0.00000   0.00000   0.00000   0.00000   1.88062
   A68        1.89072   0.00000  -0.00000  -0.00000  -0.00000   1.89071
   A69        1.87461  -0.00000   0.00000   0.00000   0.00000   1.87461
    D1        0.01937   0.00000  -0.00000   0.00000   0.00000   0.01937
    D2       -3.13349   0.00000   0.00000   0.00000   0.00000  -3.13349
    D3       -3.12577   0.00000  -0.00000   0.00000   0.00000  -3.12577
    D4        0.00455   0.00000   0.00000   0.00000   0.00000   0.00455
    D5       -0.00229   0.00000   0.00000   0.00000   0.00001  -0.00229
    D6        3.12943   0.00000  -0.00000   0.00001   0.00001   3.12945
    D7       -3.14037  -0.00000   0.00000   0.00000   0.00000  -3.14037
    D8       -0.00864   0.00000  -0.00000   0.00001   0.00001  -0.00863
    D9       -0.00340  -0.00000   0.00000  -0.00000  -0.00000  -0.00341
   D10        3.12986   0.00000   0.00000  -0.00000  -0.00000   3.12986
   D11       -3.13374  -0.00000  -0.00000  -0.00000  -0.00000  -3.13374
   D12       -0.00047   0.00000  -0.00000  -0.00000  -0.00000  -0.00048
   D13       -0.02869  -0.00000  -0.00000   0.00000   0.00000  -0.02869
   D14        3.06806   0.00000   0.00001   0.00001   0.00002   3.06807
   D15        3.12098  -0.00000  -0.00000   0.00000  -0.00000   3.12098
   D16       -0.06545   0.00000   0.00001   0.00001   0.00001  -0.06544
   D17        0.04664   0.00000   0.00000   0.00001   0.00001   0.04664
   D18       -3.08888  -0.00000  -0.00000   0.00000   0.00000  -3.08888
   D19       -3.04839  -0.00000  -0.00001  -0.00000  -0.00001  -3.04840
   D20        0.09927  -0.00000  -0.00001  -0.00000  -0.00001   0.09926
   D21       -2.75498  -0.00000  -0.00002  -0.00004  -0.00006  -2.75504
   D22        0.36054   0.00000  -0.00002  -0.00004  -0.00006   0.36048
   D23        0.33899  -0.00000  -0.00001  -0.00003  -0.00005   0.33895
   D24       -2.82867   0.00000  -0.00001  -0.00003  -0.00004  -2.82871
   D25       -0.03178  -0.00000  -0.00000  -0.00001  -0.00001  -0.03179
   D26        3.11972  -0.00000  -0.00000  -0.00002  -0.00002   3.11971
   D27        3.10398   0.00000   0.00000  -0.00001  -0.00000   3.10398
   D28       -0.02770  -0.00000   0.00000  -0.00002  -0.00001  -0.02771
   D29        2.54758  -0.00000   0.00002  -0.00001   0.00001   2.54758
   D30       -0.58827  -0.00000   0.00001  -0.00001   0.00000  -0.58827
   D31       -0.42735  -0.00000  -0.00003  -0.00002  -0.00005  -0.42740
   D32       -3.07966   0.00000   0.00000   0.00002   0.00002  -3.07964
   D33        0.07396   0.00000   0.00000   0.00003   0.00003   0.07399
   D34        2.27277  -0.00000   0.00001  -0.00002  -0.00000   2.27277
   D35       -0.84353  -0.00000   0.00001  -0.00001  -0.00000  -0.84353
   D36       -0.87845   0.00000   0.00001  -0.00002  -0.00001  -0.87846
   D37        2.28843   0.00000   0.00001  -0.00002  -0.00001   2.28842
   D38       -0.90402   0.00000  -0.00000  -0.00000  -0.00000  -0.90403
   D39        2.24929   0.00000  -0.00000   0.00001   0.00001   2.24929
   D40       -3.09758   0.00000  -0.00000   0.00000   0.00000  -3.09758
   D41        0.03392  -0.00000   0.00000  -0.00000   0.00000   0.03392
   D42        0.01916   0.00000   0.00000   0.00000   0.00000   0.01916
   D43       -3.13253  -0.00000   0.00000  -0.00000  -0.00000  -3.13253
   D44        3.10257  -0.00000  -0.00000  -0.00000  -0.00000   3.10257
   D45       -0.04661  -0.00000  -0.00000   0.00000  -0.00000  -0.04661
   D46       -0.01440  -0.00000  -0.00000   0.00000   0.00000  -0.01440
   D47        3.11961   0.00000  -0.00000   0.00000   0.00000   3.11961
   D48       -0.01250  -0.00000   0.00000  -0.00000  -0.00000  -0.01250
   D49        3.12849  -0.00000   0.00000  -0.00000  -0.00000   3.12849
   D50        3.13919   0.00000  -0.00000   0.00000   0.00000   3.13919
   D51       -0.00300   0.00000  -0.00000   0.00000   0.00000  -0.00300
   D52        0.00293  -0.00000   0.00000  -0.00000  -0.00000   0.00293
   D53        3.13679  -0.00000   0.00000  -0.00000  -0.00000   3.13679
   D54       -3.13101  -0.00000   0.00000  -0.00000  -0.00000  -3.13101
   D55        0.00285  -0.00000   0.00000  -0.00000  -0.00000   0.00284
   D56        0.00067   0.00000  -0.00000   0.00000   0.00000   0.00067
   D57       -3.13396  -0.00000   0.00000  -0.00000  -0.00000  -3.13396
   D58       -3.14032   0.00000  -0.00000   0.00000   0.00000  -3.14032
   D59        0.00823   0.00000   0.00000  -0.00000   0.00000   0.00824
   D60        0.00408   0.00000  -0.00000   0.00000   0.00000   0.00408
   D61        3.13870   0.00000  -0.00000   0.00000   0.00000   3.13871
   D62       -3.12974   0.00000   0.00000   0.00000   0.00000  -3.12974
   D63        0.00489   0.00000  -0.00000   0.00000   0.00000   0.00489
   D64       -0.02005   0.00000   0.00000   0.00000   0.00000  -0.02004
   D65       -3.11670  -0.00000   0.00001  -0.00002  -0.00001  -3.11671
   D66       -3.13883   0.00000   0.00000   0.00001   0.00001  -3.13882
   D67        0.04770  -0.00000   0.00000  -0.00001  -0.00000   0.04769
   D68        0.02108  -0.00000  -0.00000  -0.00000  -0.00000   0.02108
   D69       -3.12017   0.00000  -0.00000   0.00001   0.00001  -3.12017
   D70        3.13996  -0.00000  -0.00000  -0.00001  -0.00001   3.13995
   D71       -0.00129  -0.00000  -0.00000  -0.00000  -0.00000  -0.00130
   D72        0.00267  -0.00000  -0.00000  -0.00000  -0.00000   0.00267
   D73        3.11983  -0.00000   0.00000  -0.00001  -0.00000   3.11982
   D74        3.10191   0.00000  -0.00001   0.00002   0.00001   3.10192
   D75       -0.06412   0.00000  -0.00000   0.00001   0.00001  -0.06411
   D76       -0.51823   0.00000  -0.00003   0.00004   0.00002  -0.51821
   D77        2.66752   0.00000  -0.00003   0.00003   0.00000   2.66752
   D78        0.01436  -0.00000   0.00000  -0.00000   0.00000   0.01436
   D79        3.12991  -0.00000   0.00000  -0.00000  -0.00000   3.12991
   D80       -3.10294   0.00000  -0.00000   0.00000   0.00000  -3.10294
   D81        0.01261   0.00000   0.00000  -0.00000   0.00000   0.01261
   D82       -0.01348   0.00000  -0.00000   0.00000  -0.00000  -0.01348
   D83        3.13802   0.00000  -0.00001   0.00000  -0.00001   3.13801
   D84       -3.12890   0.00000  -0.00000   0.00001   0.00000  -3.12890
   D85        0.02259   0.00000  -0.00001   0.00001  -0.00000   0.02259
   D86       -0.00426   0.00000   0.00000  -0.00000   0.00000  -0.00426
   D87        3.13699  -0.00000   0.00000  -0.00001  -0.00001   3.13699
   D88        3.12749  -0.00000   0.00001  -0.00000   0.00001   3.12749
   D89       -0.01445  -0.00000   0.00001  -0.00001  -0.00000  -0.01445
   D90       -0.32140  -0.00000   0.00007  -0.00000   0.00007  -0.32134
   D91        1.77024  -0.00000   0.00007   0.00000   0.00007   1.77031
   D92       -2.42998  -0.00000   0.00007   0.00000   0.00007  -2.42990
   D93        2.83038   0.00000   0.00006   0.00000   0.00006   2.83045
   D94       -1.36116  -0.00000   0.00006   0.00000   0.00007  -1.36109
   D95        0.72181  -0.00000   0.00006   0.00000   0.00007   0.72188
         Item               Value     Threshold  Converged?
 Maximum Force            0.000003     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000301     0.001800     YES
 RMS     Displacement     0.000043     0.001200     YES
 Predicted change in Energy=-1.020591D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3906         -DE/DX =    0.0                 !
 ! R2    R(1,6)                  1.39           -DE/DX =    0.0                 !
 ! R3    R(1,7)                  1.0845         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.389          -DE/DX =    0.0                 !
 ! R5    R(2,8)                  1.0847         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.3956         -DE/DX =    0.0                 !
 ! R7    R(3,9)                  1.0841         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.3929         -DE/DX =    0.0                 !
 ! R9    R(4,12)                 1.5333         -DE/DX =    0.0                 !
 ! R10   R(5,6)                  1.389          -DE/DX =    0.0                 !
 ! R11   R(5,11)                 2.1498         -DE/DX =    0.0                 !
 ! R12   R(6,10)                 1.0829         -DE/DX =    0.0                 !
 ! R13   R(11,15)                2.1328         -DE/DX =    0.0                 !
 ! R14   R(12,13)                1.2562         -DE/DX =    0.0                 !
 ! R15   R(12,14)                1.2426         -DE/DX =    0.0                 !
 ! R16   R(15,16)                1.3407         -DE/DX =    0.0                 !
 ! R17   R(16,17)                1.4994         -DE/DX =    0.0                 !
 ! R18   R(16,38)                1.8059         -DE/DX =    0.0                 !
 ! R19   R(17,18)                1.3993         -DE/DX =    0.0                 !
 ! R20   R(17,19)                1.3979         -DE/DX =    0.0                 !
 ! R21   R(18,20)                1.3893         -DE/DX =    0.0                 !
 ! R22   R(18,21)                1.0848         -DE/DX =    0.0                 !
 ! R23   R(19,22)                1.3914         -DE/DX =    0.0                 !
 ! R24   R(19,23)                1.0845         -DE/DX =    0.0                 !
 ! R25   R(20,24)                1.3927         -DE/DX =    0.0                 !
 ! R26   R(20,25)                1.0849         -DE/DX =    0.0                 !
 ! R27   R(22,24)                1.3906         -DE/DX =    0.0                 !
 ! R28   R(22,26)                1.0849         -DE/DX =    0.0                 !
 ! R29   R(24,27)                1.0847         -DE/DX =    0.0                 !
 ! R30   R(28,29)                1.3936         -DE/DX =    0.0                 !
 ! R31   R(28,33)                1.3888         -DE/DX =    0.0                 !
 ! R32   R(28,34)                1.0845         -DE/DX =    0.0                 !
 ! R33   R(29,30)                1.3938         -DE/DX =    0.0                 !
 ! R34   R(29,38)                1.781          -DE/DX =    0.0                 !
 ! R35   R(30,31)                1.3896         -DE/DX =    0.0                 !
 ! R36   R(30,35)                1.0849         -DE/DX =    0.0                 !
 ! R37   R(31,32)                1.3947         -DE/DX =    0.0                 !
 ! R38   R(31,36)                1.0858         -DE/DX =    0.0                 !
 ! R39   R(32,33)                1.3965         -DE/DX =    0.0                 !
 ! R40   R(32,39)                1.5047         -DE/DX =    0.0                 !
 ! R41   R(33,37)                1.086          -DE/DX =    0.0                 !
 ! R42   R(39,40)                1.0923         -DE/DX =    0.0                 !
 ! R43   R(39,41)                1.0953         -DE/DX =    0.0                 !
 ! R44   R(39,42)                1.0931         -DE/DX =    0.0                 !
 ! A1    A(2,1,6)              119.814          -DE/DX =    0.0                 !
 ! A2    A(2,1,7)              120.574          -DE/DX =    0.0                 !
 ! A3    A(6,1,7)              119.6117         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              119.9565         -DE/DX =    0.0                 !
 ! A5    A(1,2,8)              120.0921         -DE/DX =    0.0                 !
 ! A6    A(3,2,8)              119.9483         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              121.4614         -DE/DX =    0.0                 !
 ! A8    A(2,3,9)              120.766          -DE/DX =    0.0                 !
 ! A9    A(4,3,9)              117.7709         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              117.2243         -DE/DX =    0.0                 !
 ! A11   A(3,4,12)             119.5938         -DE/DX =    0.0                 !
 ! A12   A(5,4,12)             123.1287         -DE/DX =    0.0                 !
 ! A13   A(4,5,6)              122.3217         -DE/DX =    0.0                 !
 ! A14   A(4,5,11)             120.986          -DE/DX =    0.0                 !
 ! A15   A(6,5,11)             116.6914         -DE/DX =    0.0                 !
 ! A16   A(1,6,5)              119.1721         -DE/DX =    0.0                 !
 ! A17   A(1,6,10)             120.1575         -DE/DX =    0.0                 !
 ! A18   A(5,6,10)             120.668          -DE/DX =    0.0                 !
 ! A19   A(5,11,15)            117.4935         -DE/DX =    0.0                 !
 ! A20   A(4,12,13)            114.8934         -DE/DX =    0.0                 !
 ! A21   A(4,12,14)            117.0949         -DE/DX =    0.0                 !
 ! A22   A(13,12,14)           127.9917         -DE/DX =    0.0                 !
 ! A23   A(11,15,16)           126.3221         -DE/DX =    0.0                 !
 ! A24   A(15,16,17)           115.5903         -DE/DX =    0.0                 !
 ! A25   A(15,16,38)           132.1372         -DE/DX =    0.0                 !
 ! A26   A(17,16,38)           112.2695         -DE/DX =    0.0                 !
 ! A27   A(16,17,18)           121.1675         -DE/DX =    0.0                 !
 ! A28   A(16,17,19)           120.2905         -DE/DX =    0.0                 !
 ! A29   A(18,17,19)           118.5267         -DE/DX =    0.0                 !
 ! A30   A(17,18,20)           120.6989         -DE/DX =    0.0                 !
 ! A31   A(17,18,21)           119.6149         -DE/DX =    0.0                 !
 ! A32   A(20,18,21)           119.6836         -DE/DX =    0.0                 !
 ! A33   A(17,19,22)           120.7647         -DE/DX =    0.0                 !
 ! A34   A(17,19,23)           119.1905         -DE/DX =    0.0                 !
 ! A35   A(22,19,23)           120.0434         -DE/DX =    0.0                 !
 ! A36   A(18,20,24)           120.2929         -DE/DX =    0.0                 !
 ! A37   A(18,20,25)           119.6294         -DE/DX =    0.0                 !
 ! A38   A(24,20,25)           120.0777         -DE/DX =    0.0                 !
 ! A39   A(19,22,24)           120.214          -DE/DX =    0.0                 !
 ! A40   A(19,22,26)           119.6494         -DE/DX =    0.0                 !
 ! A41   A(24,22,26)           120.1352         -DE/DX =    0.0                 !
 ! A42   A(20,24,22)           119.4948         -DE/DX =    0.0                 !
 ! A43   A(20,24,27)           120.2114         -DE/DX =    0.0                 !
 ! A44   A(22,24,27)           120.2926         -DE/DX =    0.0                 !
 ! A45   A(29,28,33)           119.9403         -DE/DX =    0.0                 !
 ! A46   A(29,28,34)           120.2263         -DE/DX =    0.0                 !
 ! A47   A(33,28,34)           119.8205         -DE/DX =    0.0                 !
 ! A48   A(28,29,30)           119.2992         -DE/DX =    0.0                 !
 ! A49   A(28,29,38)           123.2174         -DE/DX =    0.0                 !
 ! A50   A(30,29,38)           117.4358         -DE/DX =    0.0                 !
 ! A51   A(29,30,31)           120.1491         -DE/DX =    0.0                 !
 ! A52   A(29,30,35)           120.211          -DE/DX =    0.0                 !
 ! A53   A(31,30,35)           119.6252         -DE/DX =    0.0                 !
 ! A54   A(30,31,32)           121.2603         -DE/DX =    0.0                 !
 ! A55   A(30,31,36)           119.1166         -DE/DX =    0.0                 !
 ! A56   A(32,31,36)           119.6065         -DE/DX =    0.0                 !
 ! A57   A(31,32,33)           117.8676         -DE/DX =    0.0                 !
 ! A58   A(31,32,39)           121.3211         -DE/DX =    0.0                 !
 ! A59   A(33,32,39)           120.8089         -DE/DX =    0.0                 !
 ! A60   A(28,33,32)           121.4683         -DE/DX =    0.0                 !
 ! A61   A(28,33,37)           119.0507         -DE/DX =    0.0                 !
 ! A62   A(32,33,37)           119.481          -DE/DX =    0.0                 !
 ! A63   A(16,38,29)           105.365          -DE/DX =    0.0                 !
 ! A64   A(32,39,40)           111.248          -DE/DX =    0.0                 !
 ! A65   A(32,39,41)           110.7979         -DE/DX =    0.0                 !
 ! A66   A(32,39,42)           111.1501         -DE/DX =    0.0                 !
 ! A67   A(40,39,41)           107.7511         -DE/DX =    0.0                 !
 ! A68   A(40,39,42)           108.33           -DE/DX =    0.0                 !
 ! A69   A(41,39,42)           107.4074         -DE/DX =    0.0                 !
 ! D1    D(6,1,2,3)              1.1098         -DE/DX =    0.0                 !
 ! D2    D(6,1,2,8)           -179.536          -DE/DX =    0.0                 !
 ! D3    D(7,1,2,3)           -179.0937         -DE/DX =    0.0                 !
 ! D4    D(7,1,2,8)              0.2605         -DE/DX =    0.0                 !
 ! D5    D(2,1,6,5)             -0.1315         -DE/DX =    0.0                 !
 ! D6    D(2,1,6,10)           179.3034         -DE/DX =    0.0                 !
 ! D7    D(7,1,6,5)           -179.9299         -DE/DX =    0.0                 !
 ! D8    D(7,1,6,10)            -0.4951         -DE/DX =    0.0                 !
 ! D9    D(1,2,3,4)             -0.1949         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,9)            179.328          -DE/DX =    0.0                 !
 ! D11   D(8,2,3,4)           -179.5501         -DE/DX =    0.0                 !
 ! D12   D(8,2,3,9)             -0.0271         -DE/DX =    0.0                 !
 ! D13   D(2,3,4,5)             -1.6441         -DE/DX =    0.0                 !
 ! D14   D(2,3,4,12)           175.7866         -DE/DX =    0.0                 !
 ! D15   D(9,3,4,5)            178.8192         -DE/DX =    0.0                 !
 ! D16   D(9,3,4,12)            -3.7501         -DE/DX =    0.0                 !
 ! D17   D(3,4,5,6)              2.6721         -DE/DX =    0.0                 !
 ! D18   D(3,4,5,11)          -176.98           -DE/DX =    0.0                 !
 ! D19   D(12,4,5,6)          -174.66           -DE/DX =    0.0                 !
 ! D20   D(12,4,5,11)            5.6879         -DE/DX =    0.0                 !
 ! D21   D(3,4,12,13)         -157.8489         -DE/DX =    0.0                 !
 ! D22   D(3,4,12,14)           20.6575         -DE/DX =    0.0                 !
 ! D23   D(5,4,12,13)           19.4229         -DE/DX =    0.0                 !
 ! D24   D(5,4,12,14)         -162.0707         -DE/DX =    0.0                 !
 ! D25   D(4,5,6,1)             -1.821          -DE/DX =    0.0                 !
 ! D26   D(4,5,6,10)           178.7471         -DE/DX =    0.0                 !
 ! D27   D(11,5,6,1)           177.8451         -DE/DX =    0.0                 !
 ! D28   D(11,5,6,10)           -1.5868         -DE/DX =    0.0                 !
 ! D29   D(4,5,11,15)          145.9654         -DE/DX =    0.0                 !
 ! D30   D(6,5,11,15)          -33.7055         -DE/DX =    0.0                 !
 ! D31   D(5,11,15,16)         -24.4854         -DE/DX =    0.0                 !
 ! D32   D(11,15,16,17)       -176.4514         -DE/DX =    0.0                 !
 ! D33   D(11,15,16,38)          4.2376         -DE/DX =    0.0                 !
 ! D34   D(15,16,17,18)        130.2204         -DE/DX =    0.0                 !
 ! D35   D(15,16,17,19)        -48.3308         -DE/DX =    0.0                 !
 ! D36   D(38,16,17,18)        -50.3317         -DE/DX =    0.0                 !
 ! D37   D(38,16,17,19)        131.1172         -DE/DX =    0.0                 !
 ! D38   D(15,16,38,29)        -51.7968         -DE/DX =    0.0                 !
 ! D39   D(17,16,38,29)        128.8747         -DE/DX =    0.0                 !
 ! D40   D(16,17,18,20)       -177.4782         -DE/DX =    0.0                 !
 ! D41   D(16,17,18,21)          1.9434         -DE/DX =    0.0                 !
 ! D42   D(19,17,18,20)          1.0979         -DE/DX =    0.0                 !
 ! D43   D(19,17,18,21)       -179.4806         -DE/DX =    0.0                 !
 ! D44   D(16,17,19,22)        177.7641         -DE/DX =    0.0                 !
 ! D45   D(16,17,19,23)         -2.6707         -DE/DX =    0.0                 !
 ! D46   D(18,17,19,22)         -0.8249         -DE/DX =    0.0                 !
 ! D47   D(18,17,19,23)        178.7404         -DE/DX =    0.0                 !
 ! D48   D(17,18,20,24)         -0.7164         -DE/DX =    0.0                 !
 ! D49   D(17,18,20,25)        179.2494         -DE/DX =    0.0                 !
 ! D50   D(21,18,20,24)        179.8625         -DE/DX =    0.0                 !
 ! D51   D(21,18,20,25)         -0.1717         -DE/DX =    0.0                 !
 ! D52   D(17,19,22,24)          0.168          -DE/DX =    0.0                 !
 ! D53   D(17,19,22,26)        179.7246         -DE/DX =    0.0                 !
 ! D54   D(23,19,22,24)       -179.3935         -DE/DX =    0.0                 !
 ! D55   D(23,19,22,26)          0.1631         -DE/DX =    0.0                 !
 ! D56   D(18,20,24,22)          0.0385         -DE/DX =    0.0                 !
 ! D57   D(18,20,24,27)       -179.5626         -DE/DX =    0.0                 !
 ! D58   D(25,20,24,22)       -179.9271         -DE/DX =    0.0                 !
 ! D59   D(25,20,24,27)          0.4718         -DE/DX =    0.0                 !
 ! D60   D(19,22,24,20)          0.2337         -DE/DX =    0.0                 !
 ! D61   D(19,22,24,27)        179.8345         -DE/DX =    0.0                 !
 ! D62   D(26,22,24,20)       -179.3207         -DE/DX =    0.0                 !
 ! D63   D(26,22,24,27)          0.28           -DE/DX =    0.0                 !
 ! D64   D(33,28,29,30)         -1.1486         -DE/DX =    0.0                 !
 ! D65   D(33,28,29,38)       -178.5739         -DE/DX =    0.0                 !
 ! D66   D(34,28,29,30)       -179.8418         -DE/DX =    0.0                 !
 ! D67   D(34,28,29,38)          2.7329         -DE/DX =    0.0                 !
 ! D68   D(29,28,33,32)          1.2077         -DE/DX =    0.0                 !
 ! D69   D(29,28,33,37)       -178.7727         -DE/DX =    0.0                 !
 ! D70   D(34,28,33,32)        179.9063         -DE/DX =    0.0                 !
 ! D71   D(34,28,33,37)         -0.0742         -DE/DX =    0.0                 !
 ! D72   D(28,29,30,31)          0.1531         -DE/DX =    0.0                 !
 ! D73   D(28,29,30,35)        178.7529         -DE/DX =    0.0                 !
 ! D74   D(38,29,30,31)        177.7263         -DE/DX =    0.0                 !
 ! D75   D(38,29,30,35)         -3.6739         -DE/DX =    0.0                 !
 ! D76   D(28,29,38,16)        -29.6923         -DE/DX =    0.0                 !
 ! D77   D(30,29,38,16)        152.8375         -DE/DX =    0.0                 !
 ! D78   D(29,30,31,32)          0.8226         -DE/DX =    0.0                 !
 ! D79   D(29,30,31,36)        179.3306         -DE/DX =    0.0                 !
 ! D80   D(35,30,31,32)       -177.7855         -DE/DX =    0.0                 !
 ! D81   D(35,30,31,36)          0.7225         -DE/DX =    0.0                 !
 ! D82   D(30,31,32,33)         -0.7722         -DE/DX =    0.0                 !
 ! D83   D(30,31,32,39)        179.7952         -DE/DX =    0.0                 !
 ! D84   D(36,31,32,33)       -179.273          -DE/DX =    0.0                 !
 ! D85   D(36,31,32,39)          1.2944         -DE/DX =    0.0                 !
 ! D86   D(31,32,33,28)         -0.2439         -DE/DX =    0.0                 !
 ! D87   D(31,32,33,37)        179.7364         -DE/DX =    0.0                 !
 ! D88   D(39,32,33,28)        179.1917         -DE/DX =    0.0                 !
 ! D89   D(39,32,33,37)         -0.828          -DE/DX =    0.0                 !
 ! D90   D(31,32,39,40)        -18.415          -DE/DX =    0.0                 !
 ! D91   D(31,32,39,41)        101.4271         -DE/DX =    0.0                 !
 ! D92   D(31,32,39,42)       -139.2275         -DE/DX =    0.0                 !
 ! D93   D(33,32,39,40)        162.169          -DE/DX =    0.0                 !
 ! D94   D(33,32,39,41)        -77.9889         -DE/DX =    0.0                 !
 ! D95   D(33,32,39,42)         41.3565         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.455968   -2.875609    2.220473
      2          6           0       -2.805029   -2.548086    2.301499
      3          6           0       -3.427048   -1.902744    1.240362
      4          6           0       -2.726587   -1.565601    0.081358
      5          6           0       -1.368138   -1.871539    0.046074
      6          6           0       -0.728976   -2.534764    1.085791
      7          1           0       -0.963800   -3.392519    3.036997
      8          1           0       -3.374810   -2.805203    3.187936
      9          1           0       -4.480549   -1.650980    1.285116
     10          1           0        0.324492   -2.777077    1.021515
     11         53           0       -0.152767   -1.319615   -1.639068
     12          6           0       -3.476085   -0.941708   -1.101927
     13          8           0       -2.907249   -1.069183   -2.214624
     14          8           0       -4.569614   -0.403764   -0.859069
     15          6           0        1.875869   -0.783661   -1.256512
     16          6           0        2.368626   -0.312592   -0.102060
     17          6           0        3.819407    0.065517   -0.123462
     18          6           0        4.251732    1.305846    0.358974
     19          6           0        4.768589   -0.810607   -0.657973
     20          6           0        5.591244    1.667178    0.286832
     21          1           0        3.531355    1.995950    0.785229
     22          6           0        6.110994   -0.450945   -0.725030
     23          1           0        4.448451   -1.782905   -1.016067
     24          6           0        6.527302    0.789923   -0.255325
     25          1           0        5.905453    2.638145    0.655025
     26          1           0        6.833005   -1.146762   -1.139283
     27          1           0        7.573918    1.070562   -0.304525
     28          6           0        0.028855    1.800682    0.146874
     29          6           0        0.147381    0.906037    1.208838
     30          6           0       -0.905324    0.777703    2.113355
     31          6           0       -2.060154    1.533567    1.952066
     32          6           0       -2.202644    2.418392    0.883436
     33          6           0       -1.139107    2.534594   -0.014094
     34          1           0        0.837669    1.910665   -0.567234
     35          1           0       -0.837065    0.071140    2.933768
     36          1           0       -2.874197    1.412252    2.660255
     37          1           0       -1.223709    3.212730   -0.858134
     38         16           0        1.617062   -0.050939    1.518984
     39          6           0       -3.454317    3.234139    0.704936
     40          1           0       -4.285092    2.814692    1.276765
     41          1           0       -3.299802    4.263316    1.046451
     42          1           0       -3.749013    3.279328   -0.346729
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390612   0.000000
     3  C    2.406707   1.389023   0.000000
     4  C    2.811833   2.429086   1.395565   0.000000
     5  C    2.396639   2.758498   2.380422   1.392920   0.000000
     6  C    1.390035   2.405851   2.775416   2.436926   1.389030
     7  H    1.084499   2.155029   3.393363   3.896261   3.379717
     8  H    2.150092   1.084679   2.147138   3.406998   3.843144
     9  H    3.394510   2.155273   1.084091   2.129016   3.357228
    10  H    2.148778   3.388908   3.858290   3.414769   2.153248
    11  I    4.360677   4.906292   4.399099   3.105627   2.149756
    12  C    4.342716   3.822836   2.532255   1.533347   2.574089
    13  O    5.003946   4.753207   3.591928   2.355972   2.850157
    14  O    5.028756   4.207264   2.821349   2.372976   3.636358
    15  C    5.250410   6.138684   5.967215   4.856328   3.661119
    16  C    5.156621   6.127090   6.157964   5.250225   4.051624
    17  C    6.478722   7.522933   7.631853   6.749262   5.539996
    18  C    7.316255   8.271884   8.368725   7.551106   6.463483
    19  C    7.162038   8.314866   8.483213   7.569298   6.267429
    20  C    8.604596   9.608576   9.745930   8.926331   7.811112
    21  H    7.117964   7.943368   7.989138   7.234771   6.285607
    22  C    8.474308   9.646416   9.846052   8.944023   7.651804
    23  H    6.821389   8.012784   8.193248   7.261730   5.913434
    24  C    9.126791  10.235822  10.420011   9.554910   8.337397
    25  H    9.329665  10.270364  10.395089   9.618352   8.579813
    26  H    9.109552  10.329298  10.559494   9.646304   8.317999
    27  H   10.172843  11.296395  11.499934  10.639486   9.420151
    28  C    5.326557   5.620062   5.182118   4.350703   3.930262
    29  C    4.230246   4.673500   4.546074   3.954731   3.371015
    30  C    3.696130   3.834730   3.782328   3.596816   3.392098
    31  C    4.458466   4.163753   3.766053   3.680833   3.963136
    32  C    5.511047   5.199969   4.505417   4.097566   4.449841
    33  C    5.862081   5.828457   5.147651   4.397818   4.412492
    34  H    5.995039   6.432677   5.999775   5.020858   4.421176
    35  H    3.094376   3.336613   3.670402   3.792816   3.520627
    36  H    4.537680   3.977156   3.648416   3.942094   4.459309
    37  H    6.826393   6.758022   5.952014   5.096444   5.166067
    38  S    4.232536   5.138381   5.380507   4.819570   3.794135
    39  C    6.604489   6.033632   5.164784   4.894482   5.554655
    40  H    6.424489   5.656859   4.794973   4.800511   5.655438
    41  H    7.466077   6.943712   6.170420   5.936013   6.509111
    42  H    7.052080   6.470160   5.429216   4.970106   5.688083
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144316   0.000000
     8  H    3.390072   2.486100   0.000000
     9  H    3.859418   4.297624   2.485078   0.000000
    10  H    1.082886   2.469946   4.287074   4.942267   0.000000
    11  I    3.038661   5.178831   5.990701   5.233580   3.070940
    12  C    3.856234   5.426670   4.678225   2.685143   4.724613
    13  O    4.217290   6.062541   5.693859   3.880972   4.881971
    14  O    4.803554   6.092116   4.855174   2.482138   5.755126
    15  C    3.916371   5.770969   7.170033   6.900447   3.401453
    16  C    3.993016   5.517671   7.072781   7.115247   3.393315
    17  C    5.376946   6.695192   8.423963   8.591841   4.648198
    18  C    6.331350   7.513202   9.114158   9.265705   5.703721
    19  C    6.019688   7.292417   9.224119   9.488328   5.141758
    20  C    7.631502   8.725396  10.431141  10.651186   6.930356
    21  H    6.226406   7.369700   8.747524   8.817063   5.755136
    22  C    7.376080   8.535714  10.527787  10.847192   6.476490
    23  H    5.638160   6.950586   8.939918   9.221708   4.706076
    24  C    8.093560   9.189604  11.082996  11.379972   7.268333
    25  H    8.423788   9.446128  11.053007  11.254451   7.784990
    26  H    8.003815   9.125508  11.210474  11.581384   7.048952
    27  H    9.158024  10.196936  12.128211  12.459693   8.313657
    28  C    4.500218   6.025571   6.484379   5.791744   4.669933
    29  C    3.552781   4.801507   5.485978   5.287901   3.692125
    30  C    3.472668   4.271684   4.482220   4.400763   3.916761
    31  C    4.367355   5.161918   4.699002   4.055179   5.013394
    32  C    5.171692   6.319751   5.828434   4.680811   5.779133
    33  C    5.203494   6.668625   6.615497   5.511100   5.606109
    34  H    4.994867   6.660295   7.354297   6.663329   4.976182
    35  H    3.196473   3.467513   3.844229   4.354162   3.621914
    36  H    4.760236   5.184339   4.279718   3.722199   5.519742
    37  H    6.087470   7.672608   7.563956   6.233475   6.465895
    38  S    3.443971   4.486799   5.940551   6.308382   3.057783
    39  C    6.391618   7.453441   6.530334   5.025351   7.107344
    40  H    6.426438   7.256643   6.005364   4.469955   7.251296
    41  H    7.268052   8.248090   7.386172   6.035729   7.918539
    42  H    6.706444   7.982515   7.046659   5.244616   7.426006
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387591   0.000000
    13  O    2.825092   1.256153   0.000000
    14  O    4.577741   1.242646   2.245834   0.000000
    15  C    2.132830   5.356518   4.886483   6.468889   0.000000
    16  C    3.119922   5.962899   5.733254   6.980010   1.340699
    17  C    4.471446   7.429408   7.135012   8.434276   2.404630
    18  C    5.503166   8.179540   7.969640   9.067664   3.552543
    19  C    5.043945   8.257659   7.836358   9.349223   2.954116
    20  C    6.754531   9.536843   9.271964  10.432876   4.710895
    21  H    5.517513   7.829138   7.736263   8.607440   3.825648
    22  C    6.389426   9.607028   9.161321  10.681553   4.281291
    23  H    4.666259   7.969520   7.486805   9.124262   2.770285
    24  C    7.140604  10.187396   9.813556  11.177251   5.011424
    25  H    7.591362  10.193895   9.982128  11.012389   5.621413
    26  H    7.005761  10.311197   9.799741  11.430235   4.971799
    27  H    8.197294  11.260002  10.866547  12.245265   6.067305
    28  C    3.599838   4.622209   4.736402   5.197828   3.472720
    29  C    3.626870   4.677959   4.995232   5.314306   3.452637
    30  C    4.364145   4.461303   5.113716   4.863968   4.639924
    31  C    4.967396   4.178364   4.985297   4.237112   5.581828
    32  C    4.953556   4.105312   4.717799   4.074731   5.609527
    33  C    4.297480   4.327762   4.577758   4.595249   4.652365
    34  H    3.544644   5.199076   5.061402   5.889011   2.968561
    35  H    4.828384   4.927181   5.664974   5.342571   5.064498
    36  H    5.775245   4.478550   5.470197   4.307899   6.536530
    37  H    4.722175   4.732017   4.796786   4.926876   5.073188
    38  S    3.836030   5.796791   5.953657   6.637362   2.882229
    39  C    6.093543   4.550047   5.228929   4.113920   6.957074
    40  H    6.532281   4.519204   5.401179   3.873138   7.571201
    41  H    6.948738   5.633727   6.262927   5.198563   7.587041
    42  H    5.979415   4.296738   4.806989   3.808023   6.998206
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499397   0.000000
    18  C    2.525467   1.399309   0.000000
    19  C    2.513340   1.397941   2.404307   0.000000
    20  C    3.802104   2.423440   1.389265   2.776479   0.000000
    21  H    2.732872   2.152967   1.084841   3.389741   2.144676
    22  C    3.796387   2.424868   2.778172   1.391368   2.404257
    23  H    2.706086   2.146882   3.386712   1.084474   3.860906
    24  C    4.305069   2.806215   2.412832   2.411824   1.392737
    25  H    4.667888   3.402359   2.144169   3.861387   1.084929
    26  H    4.658578   3.403422   3.863034   2.146270   3.390285
    27  H    5.389729   3.890919   3.395956   3.396115   2.153289
    28  C    3.162660   4.177579   4.257057   5.470985   5.565750
    29  C    2.852620   3.995657   4.210441   5.271376   5.573605
    30  C    4.100678   5.275760   5.472843   6.511242   6.806816
    31  C    5.219371   6.405641   6.513809   7.677186   7.831650
    32  C    5.415347   6.543314   6.570524   7.835844   7.852703
    33  C    4.518672   5.540322   5.541673   6.819517   6.792686
    34  H    2.739176   3.534440   3.588801   4.781808   4.835824
    35  H    4.431699   5.570406   5.835231   6.715760   7.132795
    36  H    6.171926   7.373406   7.489064   8.623451   8.795556
    37  H    5.089638   5.989801   5.924357   7.220453   7.081190
    38  S    1.805851   2.749822   3.182448   3.904914   4.501582
    39  C    6.865654   7.977059   7.951175   9.264646   9.189796
    40  H    7.480176   8.671880   8.717587   9.942592   9.991935
    41  H    7.374896   8.347057   8.139098   9.682390   9.293419
    42  H    7.098398   8.225534   8.270705   9.453781   9.499517
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862994   0.000000
    23  H    4.285497   2.150086   0.000000
    24  C    3.393075   1.390572   3.394083   0.000000
    25  H    2.462867   3.389584   4.945815   2.152059   0.000000
    26  H    4.947856   1.084926   2.471024   2.150717   4.290153
    27  H    4.287917   2.152198   4.291517   1.084705   2.482303
    28  C    3.565547   6.543887   5.807525   6.588870   5.957681
    29  C    3.580312   6.414509   5.538936   6.546804   6.038403
    30  C    4.788754   7.667772   6.709165   7.800944   7.209345
    31  C    5.730644   8.824557   7.884843   8.897752   8.145754
    32  C    5.750377   8.940740   8.092964   8.953247   8.114290
    33  C    4.768885   7.872918   7.132009   7.866123   7.077024
    34  H    3.015356   5.780144   5.184752   5.807347   5.263610
    35  H    5.234903   7.869873   6.853857   8.057349   7.565960
    36  H    6.699815   9.780865   8.794631   9.862864   9.088786
    37  H    5.176082   8.199884   7.560074   8.143190   7.310592
    38  S    2.897011   5.038952   4.176476   5.288259   5.134969
    39  C    7.095010  10.349871   9.517685  10.321289   9.378859
    40  H    7.874566  11.079268  10.132608  11.106523  10.211021
    41  H    7.202353  10.673588  10.042220  10.503859   9.355807
    42  H    7.478779  10.548829   9.657775  10.573937   9.727453
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482398   0.000000
    28  C    7.525827   7.593735   0.000000
    29  C    7.377345   7.580949   1.393630   0.000000
    30  C    8.611908   8.822101   2.405457   1.393847   0.000000
    31  C    9.789223   9.905652   2.773812   2.412342   1.389596
    32  C    9.921928   9.940275   2.429748   2.813489   2.426438
    33  C    8.852852   8.839940   1.388767   2.408902   2.769000
    34  H    6.754195   6.793515   1.084539   2.154113   3.392224
    35  H    8.769436   9.068078   3.392331   2.154431   1.084882
    36  H   10.733816  10.865992   3.859491   3.390103   2.139676
    37  H    9.164871   9.071583   2.138420   3.387195   3.854928
    38  S    5.955944   6.329857   2.798854   1.780998   2.720727
    39  C   11.332362  11.283707   3.807719   4.318125   3.809867
    40  H   12.047509  12.090434   4.573293   4.826427   4.033861
    41  H   11.692739  11.413002   4.237188   4.814640   4.361342
    42  H   11.497718  11.536429   4.086848   4.820185   4.516271
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394701   0.000000
    33  C    2.390851   1.396486   0.000000
    34  H    3.858297   3.406718   2.145435   0.000000
    35  H    2.144383   3.402684   3.853534   4.294834   0.000000
    36  H    1.085778   2.149509   3.379694   4.943991   2.454241
    37  H    3.378824   2.149965   1.086015   2.455458   4.939393
    38  S    4.027423   4.592567   4.078207   2.967768   2.835358
    39  C    2.528036   1.504656   2.523206   4.668098   4.671430
    40  H    2.654743   2.156004   3.412037   5.519083   4.707613
    41  H    3.131835   2.152690   2.963417   5.025695   5.215494
    42  H    3.344306   2.155406   2.734389   4.791608   5.434480
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283094   0.000000
    38  S    4.859509   4.936821   0.000000
    39  C    2.734791   2.723831   6.096990   0.000000
    40  H    2.423119   3.753438   6.565511   1.092297   0.000000
    41  H    3.303644   3.006881   6.558325   1.095313   1.767018
    42  H    3.645988   2.577427   6.585311   1.093110   1.771723
                   41         42
    41  H    0.000000
    42  H    1.763796   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.916966   -1.060510    3.057213
      2          6           0       -3.227042   -0.644452    2.846504
      3          6           0       -3.724052   -0.546179    1.553171
      4          6           0       -2.934527   -0.853335    0.444159
      5          6           0       -1.615200   -1.229220    0.685642
      6          6           0       -1.101936   -1.354556    1.970264
      7          1           0       -1.523194   -1.154832    4.063287
      8          1           0       -3.864636   -0.406598    3.691151
      9          1           0       -4.746587   -0.233649    1.374286
     10          1           0       -0.077463   -1.668163    2.127574
     11         53           0       -0.265240   -1.635005   -0.937441
     12          6           0       -3.554202   -0.823787   -0.958083
     13          8           0       -2.946056   -1.506568   -1.819413
     14          8           0       -4.596788   -0.163200   -1.102326
     15          6           0        1.786113   -1.118888   -0.664426
     16          6           0        2.266036   -0.186667    0.171105
     17          6           0        3.747471    0.036595    0.110290
     18          6           0        4.281368    1.324235   -0.012188
     19          6           0        4.626305   -1.049995    0.145121
     20          6           0        5.653106    1.515978   -0.120016
     21          1           0        3.615954    2.180794   -0.032471
     22          6           0        6.000486   -0.857473    0.042810
     23          1           0        4.225400   -2.051017    0.260503
     24          6           0        6.519175    0.425617   -0.092587
     25          1           0        6.047473    2.521071   -0.226478
     26          1           0        6.666321   -1.713391    0.076464
     27          1           0        7.590433    0.577392   -0.169761
     28          6           0        0.148994    1.939286   -0.829333
     29          6           0        0.119934    1.657022    0.535104
     30          6           0       -0.984876    2.048679    1.289298
     31          6           0       -2.045227    2.710515    0.682168
     32          6           0       -2.040653    2.982600   -0.685728
     33          6           0       -0.926699    2.582944   -1.427048
     34          1           0        0.999993    1.639157   -1.430953
     35          1           0       -1.032079    1.818694    2.348471
     36          1           0       -2.902299    2.998241    1.283462
     37          1           0       -0.897488    2.777828   -2.495035
     38         16           0        1.464579    0.869333    1.397329
     39          6           0       -3.190101    3.695105   -1.345346
     40          1           0       -4.087872    3.657701   -0.724281
     41          1           0       -2.946957    4.749088   -1.517717
     42          1           0       -3.424842    3.250664   -2.316046
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2624480           0.1131863           0.1011965

 **********************************************************************

            Population analysis using the SCF Density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- **********-176.56239-165.93128-165.93003-165.92905
 Alpha  occ. eigenvalues --  -89.01720 -35.98467 -31.46601 -31.46214 -31.45926
 Alpha  occ. eigenvalues --  -23.10912 -23.10866 -23.10657 -23.10386 -23.10360
 Alpha  occ. eigenvalues --  -19.17707 -19.17216 -10.36080 -10.32760 -10.31777
 Alpha  occ. eigenvalues --  -10.31462 -10.30154 -10.29489 -10.29447 -10.29324
 Alpha  occ. eigenvalues --  -10.29288 -10.28994 -10.28835 -10.28680 -10.28653
 Alpha  occ. eigenvalues --  -10.28606 -10.28576 -10.28534 -10.28491 -10.28449
 Alpha  occ. eigenvalues --  -10.28424 -10.28218 -10.28184 -10.26781  -8.05793
 Alpha  occ. eigenvalues --   -6.49180  -6.00733  -6.00302  -5.99717  -4.89684
 Alpha  occ. eigenvalues --   -4.88814  -4.88110  -2.15089  -2.14996  -2.14337
 Alpha  occ. eigenvalues --   -2.13592  -2.13518  -1.12128  -1.03130  -0.97281
 Alpha  occ. eigenvalues --   -0.96710  -0.96437  -0.91544  -0.88007  -0.86236
 Alpha  occ. eigenvalues --   -0.85458  -0.84673  -0.84622  -0.83220  -0.81034
 Alpha  occ. eigenvalues --   -0.77337  -0.74748  -0.71175  -0.70425  -0.70138
 Alpha  occ. eigenvalues --   -0.69541  -0.68117  -0.66848  -0.63001  -0.61970
 Alpha  occ. eigenvalues --   -0.59359  -0.57584  -0.56085  -0.55571  -0.54976
 Alpha  occ. eigenvalues --   -0.54169  -0.53484  -0.52659  -0.52380  -0.51654
 Alpha  occ. eigenvalues --   -0.51000  -0.50409  -0.50396  -0.50233  -0.49761
 Alpha  occ. eigenvalues --   -0.49364  -0.48073  -0.46787  -0.46294  -0.46114
 Alpha  occ. eigenvalues --   -0.45386  -0.44652  -0.44146  -0.43523  -0.42668
 Alpha  occ. eigenvalues --   -0.42298  -0.41827  -0.41071  -0.39768  -0.39204
 Alpha  occ. eigenvalues --   -0.37393  -0.35200  -0.33730  -0.33409  -0.32996
 Alpha  occ. eigenvalues --   -0.32565  -0.32337  -0.31657  -0.30911  -0.30512
 Alpha  occ. eigenvalues --   -0.28186  -0.27127
 Alpha virt. eigenvalues --    0.01359   0.03831   0.04602   0.04825   0.05208
 Alpha virt. eigenvalues --    0.05501   0.05810   0.06473   0.06573   0.07312
 Alpha virt. eigenvalues --    0.07681   0.08264   0.08413   0.08543   0.08867
 Alpha virt. eigenvalues --    0.09638   0.09893   0.10034   0.10577   0.10665
 Alpha virt. eigenvalues --    0.11025   0.11423   0.11535   0.12329   0.12435
 Alpha virt. eigenvalues --    0.12619   0.13052   0.13218   0.13394   0.13737
 Alpha virt. eigenvalues --    0.14318   0.14813   0.15127   0.15468   0.15537
 Alpha virt. eigenvalues --    0.15970   0.16244   0.16342   0.16876   0.17187
 Alpha virt. eigenvalues --    0.17388   0.17970   0.18180   0.18641   0.18917
 Alpha virt. eigenvalues --    0.19086   0.19723   0.20010   0.20215   0.20339
 Alpha virt. eigenvalues --    0.20555   0.21181   0.21326   0.21593   0.21805
 Alpha virt. eigenvalues --    0.22169   0.22385   0.22602   0.22707   0.23055
 Alpha virt. eigenvalues --    0.23329   0.23522   0.23910   0.24085   0.24226
 Alpha virt. eigenvalues --    0.24441   0.24764   0.25170   0.25563   0.26144
 Alpha virt. eigenvalues --    0.26286   0.26602   0.26697   0.26974   0.27293
 Alpha virt. eigenvalues --    0.27375   0.27558   0.27906   0.28026   0.28125
 Alpha virt. eigenvalues --    0.28286   0.28590   0.28771   0.28943   0.29194
 Alpha virt. eigenvalues --    0.29605   0.29722   0.29873   0.30285   0.30372
 Alpha virt. eigenvalues --    0.30551   0.30872   0.31230   0.31448   0.31707
 Alpha virt. eigenvalues --    0.32202   0.32315   0.32546   0.32631   0.32818
 Alpha virt. eigenvalues --    0.33369   0.33678   0.33937   0.34273   0.34500
 Alpha virt. eigenvalues --    0.34591   0.34896   0.35245   0.35440   0.35546
 Alpha virt. eigenvalues --    0.36054   0.36315   0.36505   0.37076   0.37172
 Alpha virt. eigenvalues --    0.37491   0.38042   0.38059   0.38667   0.38783
 Alpha virt. eigenvalues --    0.39110   0.39431   0.39763   0.40505   0.40640
 Alpha virt. eigenvalues --    0.41236   0.41544   0.41965   0.42139   0.42998
 Alpha virt. eigenvalues --    0.43232   0.43608   0.43868   0.44446   0.44547
 Alpha virt. eigenvalues --    0.45108   0.45346   0.45554   0.46735   0.47072
 Alpha virt. eigenvalues --    0.47637   0.48385   0.48919   0.49705   0.50067
 Alpha virt. eigenvalues --    0.51197   0.52578   0.53345   0.54109   0.55118
 Alpha virt. eigenvalues --    0.55541   0.56739   0.56911   0.57190   0.57504
 Alpha virt. eigenvalues --    0.59498   0.60005   0.60348   0.60609   0.61197
 Alpha virt. eigenvalues --    0.62055   0.62358   0.62623   0.63236   0.63453
 Alpha virt. eigenvalues --    0.63711   0.63871   0.64371   0.64953   0.65340
 Alpha virt. eigenvalues --    0.65707   0.65976   0.66650   0.67202   0.67872
 Alpha virt. eigenvalues --    0.67990   0.69056   0.69416   0.69837   0.70200
 Alpha virt. eigenvalues --    0.70399   0.71104   0.71522   0.72299   0.72608
 Alpha virt. eigenvalues --    0.73234   0.73903   0.74525   0.75031   0.75139
 Alpha virt. eigenvalues --    0.76024   0.76141   0.76666   0.77355   0.77543
 Alpha virt. eigenvalues --    0.78298   0.78423   0.78746   0.78980   0.79241
 Alpha virt. eigenvalues --    0.79733   0.80538   0.80695   0.80877   0.81071
 Alpha virt. eigenvalues --    0.81567   0.81724   0.82328   0.82787   0.83033
 Alpha virt. eigenvalues --    0.83906   0.84009   0.84279   0.84938   0.85369
 Alpha virt. eigenvalues --    0.85582   0.86199   0.86842   0.87122   0.88007
 Alpha virt. eigenvalues --    0.88552   0.88848   0.89012   0.89992   0.90794
 Alpha virt. eigenvalues --    0.91137   0.91941   0.92103   0.92567   0.93305
 Alpha virt. eigenvalues --    0.93417   0.94001   0.94163   0.94497   0.94945
 Alpha virt. eigenvalues --    0.95878   0.96320   0.97238   0.97586   0.98037
 Alpha virt. eigenvalues --    0.98583   0.98938   0.99352   1.00136   1.00384
 Alpha virt. eigenvalues --    1.01101   1.01639   1.02221   1.02943   1.03451
 Alpha virt. eigenvalues --    1.03868   1.05946   1.06396   1.06949   1.08023
 Alpha virt. eigenvalues --    1.08301   1.09535   1.09918   1.10829   1.11489
 Alpha virt. eigenvalues --    1.11887   1.12191   1.12962   1.13427   1.14074
 Alpha virt. eigenvalues --    1.14775   1.15256   1.15635   1.16390   1.16951
 Alpha virt. eigenvalues --    1.18330   1.18935   1.19578   1.20544   1.21742
 Alpha virt. eigenvalues --    1.22038   1.22305   1.23008   1.23086   1.25186
 Alpha virt. eigenvalues --    1.25409   1.26134   1.26738   1.27966   1.28893
 Alpha virt. eigenvalues --    1.29712   1.31708   1.33387   1.33699   1.34723
 Alpha virt. eigenvalues --    1.36670   1.37856   1.38030   1.39678   1.40804
 Alpha virt. eigenvalues --    1.41604   1.43252   1.43567   1.45608   1.46265
 Alpha virt. eigenvalues --    1.47601   1.48233   1.49105   1.52443   1.52774
 Alpha virt. eigenvalues --    1.53829   1.57759   1.58822   1.59374   1.60188
 Alpha virt. eigenvalues --    1.60403   1.60743   1.61592   1.62013   1.62391
 Alpha virt. eigenvalues --    1.63209   1.63958   1.64602   1.65062   1.65263
 Alpha virt. eigenvalues --    1.65779   1.66207   1.66413   1.66986   1.67523
 Alpha virt. eigenvalues --    1.68189   1.69424   1.69757   1.70473   1.71295
 Alpha virt. eigenvalues --    1.72196   1.72915   1.73670   1.74298   1.75431
 Alpha virt. eigenvalues --    1.75778   1.76395   1.76970   1.77691   1.79478
 Alpha virt. eigenvalues --    1.79530   1.80508   1.80875   1.81933   1.82792
 Alpha virt. eigenvalues --    1.83548   1.85424   1.85739   1.86532   1.87026
 Alpha virt. eigenvalues --    1.87702   1.89649   1.90127   1.90842   1.90927
 Alpha virt. eigenvalues --    1.91689   1.91926   1.92409   1.93181   1.94100
 Alpha virt. eigenvalues --    1.95734   1.96890   1.97338   1.99101   2.01356
 Alpha virt. eigenvalues --    2.01547   2.01706   2.02412   2.02691   2.03427
 Alpha virt. eigenvalues --    2.04093   2.04285   2.04515   2.04899   2.05227
 Alpha virt. eigenvalues --    2.05974   2.07002   2.07475   2.07759   2.08568
 Alpha virt. eigenvalues --    2.09086   2.09447   2.10084   2.10574   2.11722
 Alpha virt. eigenvalues --    2.12813   2.13455   2.14764   2.15534   2.16744
 Alpha virt. eigenvalues --    2.17146   2.17732   2.17793   2.18308   2.19626
 Alpha virt. eigenvalues --    2.20834   2.21635   2.26223   2.27988   2.28733
 Alpha virt. eigenvalues --    2.29393   2.30668   2.32780   2.33808   2.34958
 Alpha virt. eigenvalues --    2.37625   2.41949   2.43054   2.43993   2.45077
 Alpha virt. eigenvalues --    2.46942   2.47762   2.48616   2.49045   2.50208
 Alpha virt. eigenvalues --    2.51092   2.52282   2.52752   2.53927   2.54227
 Alpha virt. eigenvalues --    2.55088   2.57990   2.59597   2.59931   2.61840
 Alpha virt. eigenvalues --    2.67925   2.68634   2.69562   2.70004   2.70692
 Alpha virt. eigenvalues --    2.73229   2.73882   2.74715   2.75927   2.76428
 Alpha virt. eigenvalues --    2.79627   2.80016   2.80239   2.81459   2.82693
 Alpha virt. eigenvalues --    2.83050   2.83837   2.84785   2.85487   2.86016
 Alpha virt. eigenvalues --    2.86924   2.87674   2.88725   2.88901   2.89747
 Alpha virt. eigenvalues --    2.90423   2.91056   2.91956   2.92299   2.93018
 Alpha virt. eigenvalues --    2.93689   2.93861   2.94582   2.94967   2.96221
 Alpha virt. eigenvalues --    2.96663   2.97608   2.98666   2.98793   2.99322
 Alpha virt. eigenvalues --    3.00091   3.00954   3.02513   3.03102   3.03781
 Alpha virt. eigenvalues --    3.04185   3.04525   3.05028   3.06416   3.06726
 Alpha virt. eigenvalues --    3.07839   3.08630   3.10730   3.14279   3.15466
 Alpha virt. eigenvalues --    3.15764   3.18232   3.19614   3.21388   3.22678
 Alpha virt. eigenvalues --    3.24552   3.26248   3.28412   3.29788   3.30529
 Alpha virt. eigenvalues --    3.31425   3.33858   3.34870   3.37833   3.41274
 Alpha virt. eigenvalues --    3.44512   3.46577   3.47322   3.48994   3.50193
 Alpha virt. eigenvalues --    3.52217   3.54258   3.56849   3.58237   3.60558
 Alpha virt. eigenvalues --    3.61990   3.62594   3.64758   3.67979   3.69018
 Alpha virt. eigenvalues --    3.71868   3.72564   3.73360   3.76529   3.79495
 Alpha virt. eigenvalues --    3.82056   3.88337   3.92035   3.94654   3.96130
 Alpha virt. eigenvalues --    3.96670   4.09945   4.11192   4.13857   4.13960
 Alpha virt. eigenvalues --    4.17816   4.18775   4.21035   4.22252   4.24317
 Alpha virt. eigenvalues --    4.24655   4.26146   4.26732   4.28549   4.29389
 Alpha virt. eigenvalues --    4.35907   4.38841   4.43734   4.44599   4.51988
 Alpha virt. eigenvalues --    4.77334   4.95174   4.95710   4.95932   5.23761
 Alpha virt. eigenvalues --    5.26302   5.33846   5.39167   5.79413   6.05829
 Alpha virt. eigenvalues --    6.25334   6.33381   6.42528   8.20027  17.57764
 Alpha virt. eigenvalues --   17.72201  17.76996  23.62808  23.72535  23.76120
 Alpha virt. eigenvalues --   23.80084  24.01293  24.08295  24.08890  24.09188
 Alpha virt. eigenvalues --   24.10347  24.12048  24.12601  24.14676  24.20187
 Alpha virt. eigenvalues --   24.21163  24.21436  24.23540  24.24308  24.25188
 Alpha virt. eigenvalues --   24.30433  24.33268  24.33625  24.34397  28.19816
 Alpha virt. eigenvalues --   28.58805  28.63364  28.68862  28.70097  28.71118
 Alpha virt. eigenvalues --   28.74302  28.80321  28.89080  50.14311  50.23550
 Alpha virt. eigenvalues --  128.10604 128.15560 128.21122 151.95093 189.47538
 Alpha virt. eigenvalues -- 1902.36419
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    8.041595   0.063265   0.191676  -1.668235  -0.859915  -0.318014
     2  C    0.063265   8.122195  -2.322966   0.877402  -0.307755  -0.223237
     3  C    0.191676  -2.322966  15.775664  -1.420467  -4.626315  -0.517558
     4  C   -1.668235   0.877402  -1.420467  24.464703  -8.951146  -5.428994
     5  C   -0.859915  -0.307755  -4.626315  -8.951146  25.101822  -4.820387
     6  C   -0.318014  -0.223237  -0.517558  -5.428994  -4.820387  17.443771
     7  H    0.482443  -0.018500  -0.017442   0.009796  -0.038367  -0.047173
     8  H   -0.025217   0.447187  -0.069503   0.012967   0.007330  -0.012249
     9  H   -0.000468  -0.015644   0.421921  -0.022661  -0.047329   0.003879
    10  H    0.015568  -0.003205   0.002015  -0.028905  -0.096378   0.468406
    11  I    0.046288  -0.006308   0.053828   0.524729  -0.352515  -0.085544
    12  C    0.354521  -0.353562  -0.566049  -1.591581   0.076026  -0.733021
    13  O    0.002642   0.044625  -0.128499  -0.694871   0.369228   0.320692
    14  O    0.011199   0.074491  -0.204115  -0.230097   0.181154   0.040885
    15  C    0.239988  -0.023081   0.035744  -0.472075  -0.386283   0.590753
    16  C   -0.267971   0.037922  -0.122281   0.695432  -0.635525   0.293519
    17  C   -0.255953   0.022724  -0.033693   0.551702  -0.173548  -0.120038
    18  C   -0.082739   0.006048  -0.021281   0.071951  -0.140126   0.136951
    19  C    0.012775  -0.002150   0.012091   0.020952   0.170671  -0.224148
    20  C   -0.014962   0.001063  -0.003899   0.011471  -0.003449   0.003501
    21  H    0.000308  -0.000027   0.000040  -0.000273   0.000002   0.000224
    22  C   -0.015784   0.000197  -0.001401   0.025084   0.006334  -0.011666
    23  H    0.000027  -0.000025   0.000004  -0.000115   0.000472  -0.000485
    24  C   -0.001867  -0.000092   0.000249   0.000905   0.006587  -0.007071
    25  H   -0.000000  -0.000000   0.000000  -0.000001   0.000004  -0.000006
    26  H    0.000004  -0.000000   0.000000  -0.000001  -0.000016   0.000014
    27  H    0.000000   0.000000  -0.000000  -0.000000  -0.000000   0.000001
    28  C   -0.058228   0.236153  -0.105634   1.749219  -1.593576   0.016984
    29  C   -0.685020  -0.120052   0.316997   0.939823  -0.457186  -0.567584
    30  C   -0.410224  -0.160395   0.210357   0.563493  -1.598783   1.296180
    31  C    0.162302   0.127609  -0.183427  -0.781603   1.575899  -0.749763
    32  C   -0.153056   0.245458  -0.521180   1.048024  -0.380118   0.059705
    33  C    0.360955  -0.311607   0.413862  -2.355558   1.691002   0.033786
    34  H   -0.000490   0.000165  -0.000399  -0.006377   0.005656  -0.000098
    35  H    0.002504   0.011507  -0.019672  -0.004264   0.032271  -0.017886
    36  H   -0.000378  -0.005679   0.009486  -0.005542  -0.005089   0.002279
    37  H   -0.000109   0.000077   0.000083   0.003211  -0.002202  -0.000703
    38  S    1.060033  -0.074768   0.290001  -1.839796   1.195056  -0.557784
    39  C    0.002675   0.000353  -0.055667  -0.057427   0.150788  -0.059629
    40  H   -0.000538   0.001155  -0.000436   0.003467  -0.000923   0.001209
    41  H    0.000070  -0.000142  -0.001756  -0.001646   0.002184  -0.000184
    42  H    0.000041   0.000225   0.009104   0.001423  -0.013042  -0.000878
               7          8          9         10         11         12
     1  C    0.482443  -0.025217  -0.000468   0.015568   0.046288   0.354521
     2  C   -0.018500   0.447187  -0.015644  -0.003205  -0.006308  -0.353562
     3  C   -0.017442  -0.069503   0.421921   0.002015   0.053828  -0.566049
     4  C    0.009796   0.012967  -0.022661  -0.028905   0.524729  -1.591581
     5  C   -0.038367   0.007330  -0.047329  -0.096378  -0.352515   0.076026
     6  C   -0.047173  -0.012249   0.003879   0.468406  -0.085544  -0.733021
     7  H    0.445927  -0.004685  -0.000090  -0.004881  -0.000113   0.000829
     8  H   -0.004685   0.453361  -0.004680  -0.000052   0.000036   0.004326
     9  H   -0.000090  -0.004680   0.448241   0.000015  -0.000136   0.022035
    10  H   -0.004881  -0.000052   0.000015   0.433168  -0.011096   0.004876
    11  I   -0.000113   0.000036  -0.000136  -0.011096  52.188530   0.061166
    12  C    0.000829   0.004326   0.022035   0.004876   0.061166   8.438961
    13  O    0.000015   0.000054  -0.000164   0.000014  -0.052771   0.158714
    14  O   -0.000011   0.000182   0.007129   0.000091  -0.001535   0.411861
    15  C   -0.000179   0.000024  -0.000137   0.003165  -0.031720  -0.036590
    16  C   -0.000104  -0.000129   0.000455  -0.002843  -0.049875  -0.055240
    17  C    0.000009  -0.000018   0.000014  -0.016563   0.138256  -0.004791
    18  C    0.000004  -0.000000  -0.000002  -0.003759  -0.024120  -0.002211
    19  C   -0.000099   0.000001   0.000003  -0.001266   0.019471  -0.005081
    20  C    0.000005  -0.000000   0.000000  -0.000309   0.000179   0.001509
    21  H    0.000000   0.000000  -0.000000  -0.000001  -0.000005   0.000027
    22  C   -0.000005  -0.000000   0.000000  -0.001680   0.010067  -0.000414
    23  H   -0.000000   0.000000   0.000000   0.000014  -0.000070   0.000026
    24  C   -0.000001   0.000000  -0.000000  -0.000082  -0.000901  -0.000214
    25  H   -0.000000   0.000000  -0.000000   0.000000  -0.000001  -0.000000
    26  H   -0.000000   0.000000  -0.000000  -0.000000  -0.000002  -0.000000
    27  H    0.000000  -0.000000   0.000000   0.000000   0.000000   0.000000
    28  C    0.001279  -0.000479   0.001684   0.019067  -0.032380  -0.067229
    29  C   -0.000473  -0.002005  -0.001812  -0.057758   0.156234   0.053724
    30  C   -0.003305  -0.002228   0.006495  -0.021485  -0.032197  -0.189502
    31  C   -0.000269   0.003115  -0.008022  -0.000623   0.011405  -0.107603
    32  C    0.000089  -0.000003   0.002545  -0.002857   0.027602  -0.219272
    33  C   -0.000033   0.000352  -0.001989   0.007173  -0.078318   0.382682
    34  H    0.000000   0.000000  -0.000000  -0.000006  -0.000989  -0.000214
    35  H   -0.000049   0.000075  -0.000057   0.000049   0.000233   0.001533
    36  H    0.000006   0.000006   0.000109  -0.000005  -0.000006   0.003642
    37  H   -0.000000  -0.000000  -0.000000  -0.000000  -0.000267  -0.000361
    38  S    0.001748   0.000454  -0.000683   0.073775  -0.142512   0.091636
    39  C   -0.000029  -0.000029   0.000678  -0.000057   0.014397   0.027163
    40  H   -0.000000  -0.000001  -0.000003  -0.000000  -0.000000  -0.003148
    41  H   -0.000000   0.000000   0.000001   0.000000   0.000002   0.000841
    42  H    0.000000  -0.000000  -0.000004  -0.000000   0.000017   0.004798
              13         14         15         16         17         18
     1  C    0.002642   0.011199   0.239988  -0.267971  -0.255953  -0.082739
     2  C    0.044625   0.074491  -0.023081   0.037922   0.022724   0.006048
     3  C   -0.128499  -0.204115   0.035744  -0.122281  -0.033693  -0.021281
     4  C   -0.694871  -0.230097  -0.472075   0.695432   0.551702   0.071951
     5  C    0.369228   0.181154  -0.386283  -0.635525  -0.173548  -0.140126
     6  C    0.320692   0.040885   0.590753   0.293519  -0.120038   0.136951
     7  H    0.000015  -0.000011  -0.000179  -0.000104   0.000009   0.000004
     8  H    0.000054   0.000182   0.000024  -0.000129  -0.000018  -0.000000
     9  H   -0.000164   0.007129  -0.000137   0.000455   0.000014  -0.000002
    10  H    0.000014   0.000091   0.003165  -0.002843  -0.016563  -0.003759
    11  I   -0.052771  -0.001535  -0.031720  -0.049875   0.138256  -0.024120
    12  C    0.158714   0.411861  -0.036590  -0.055240  -0.004791  -0.002211
    13  O    8.533571  -0.136231   0.024890  -0.004095  -0.003012   0.001811
    14  O   -0.136231   8.274629   0.001575   0.001251  -0.000080  -0.000027
    15  C    0.024890   0.001575  11.501486  -1.173286  -1.937652  -0.689564
    16  C   -0.004095   0.001251  -1.173286  15.820325  -6.347332   1.906423
    17  C   -0.003012  -0.000080  -1.937652  -6.347332  16.710991  -2.146237
    18  C    0.001811  -0.000027  -0.689564   1.906423  -2.146237  16.777923
    19  C   -0.001400   0.000048   0.643612  -1.604636  -1.276914  -4.428395
    20  C    0.000091  -0.000005  -0.265329  -0.659812   0.682425  -4.583613
    21  H   -0.000000  -0.000000   0.001803   0.055635  -0.071878   0.443140
    22  C   -0.000036   0.000003  -0.045302  -1.467753   1.482140  -1.023204
    23  H   -0.000000  -0.000000   0.011364   0.066827  -0.013523   0.021222
    24  C    0.000002  -0.000000  -0.045924  -0.503047  -0.931180   0.515840
    25  H   -0.000000   0.000000   0.000309   0.010397   0.014163  -0.030040
    26  H   -0.000000   0.000000   0.000009   0.009582   0.016540   0.017331
    27  H    0.000000   0.000000   0.000062   0.005216   0.028961  -0.044312
    28  C   -0.052129   0.019445  -0.182972  -1.418726   1.510315  -1.079488
    29  C    0.027361  -0.017375  -0.516454   0.426268   1.753600   1.548962
    30  C    0.018185   0.007015  -0.176198   1.496803  -0.882431   0.869391
    31  C   -0.018539   0.024298  -0.172647  -0.462012   0.196821  -0.121955
    32  C   -0.017559   0.047925  -0.119111   0.029154   0.254068   0.022787
    33  C    0.043824  -0.069269   0.316733  -0.474067  -0.928309  -0.412556
    34  H    0.000207  -0.000010  -0.001350   0.034080  -0.014750   0.007360
    35  H   -0.000029   0.000035   0.007870   0.000551  -0.000943  -0.001848
    36  H    0.000004  -0.000649   0.000020   0.000639  -0.000455   0.000198
    37  H   -0.000079  -0.000016   0.000419  -0.000006   0.000744   0.000014
    38  S   -0.010022  -0.005268  -0.342412   0.493819  -3.559715  -1.143995
    39  C    0.003363   0.007841  -0.008881  -0.002967   0.012564  -0.003635
    40  H   -0.000010  -0.000848  -0.000013  -0.000044   0.000051  -0.000009
    41  H    0.000004  -0.000000   0.000054  -0.000288  -0.000006  -0.000008
    42  H   -0.000111  -0.001148  -0.000061   0.000618  -0.000112   0.000057
              19         20         21         22         23         24
     1  C    0.012775  -0.014962   0.000308  -0.015784   0.000027  -0.001867
     2  C   -0.002150   0.001063  -0.000027   0.000197  -0.000025  -0.000092
     3  C    0.012091  -0.003899   0.000040  -0.001401   0.000004   0.000249
     4  C    0.020952   0.011471  -0.000273   0.025084  -0.000115   0.000905
     5  C    0.170671  -0.003449   0.000002   0.006334   0.000472   0.006587
     6  C   -0.224148   0.003501   0.000224  -0.011666  -0.000485  -0.007071
     7  H   -0.000099   0.000005   0.000000  -0.000005  -0.000000  -0.000001
     8  H    0.000001  -0.000000   0.000000  -0.000000   0.000000   0.000000
     9  H    0.000003   0.000000  -0.000000   0.000000   0.000000  -0.000000
    10  H   -0.001266  -0.000309  -0.000001  -0.001680   0.000014  -0.000082
    11  I    0.019471   0.000179  -0.000005   0.010067  -0.000070  -0.000901
    12  C   -0.005081   0.001509   0.000027  -0.000414   0.000026  -0.000214
    13  O   -0.001400   0.000091  -0.000000  -0.000036  -0.000000   0.000002
    14  O    0.000048  -0.000005  -0.000000   0.000003  -0.000000  -0.000000
    15  C    0.643612  -0.265329   0.001803  -0.045302   0.011364  -0.045924
    16  C   -1.604636  -0.659812   0.055635  -1.467753   0.066827  -0.503047
    17  C   -1.276914   0.682425  -0.071878   1.482140  -0.013523  -0.931180
    18  C   -4.428395  -4.583613   0.443140  -1.023204   0.021222   0.515840
    19  C   16.330428  -1.953873  -0.001209  -2.427219   0.333811   0.393653
    20  C   -1.953873  12.212099  -0.094413   1.491124  -0.015945   0.029194
    21  H   -0.001209  -0.094413   0.445707  -0.008434  -0.000046  -0.000165
    22  C   -2.427219   1.491124  -0.008434   8.255176  -0.035673   0.262861
    23  H    0.333811  -0.015945  -0.000046  -0.035673   0.456133  -0.006149
    24  C    0.393653   0.029194  -0.000165   0.262861  -0.006149   6.168269
    25  H   -0.003238   0.405666  -0.004725  -0.010253   0.000033  -0.025659
    26  H   -0.053843  -0.023910   0.000034   0.410000  -0.004787  -0.014676
    27  H   -0.050859   0.005329  -0.000146   0.008596  -0.000097   0.410680
    28  C    0.690122  -0.646107   0.010555  -0.175361  -0.000537  -0.033107
    29  C   -0.152013   0.710806  -0.021424   0.323399  -0.000509   0.126317
    30  C   -0.452835   0.290729  -0.001809   0.042434  -0.000069   0.000999
    31  C    0.056378  -0.003096   0.000938  -0.002262  -0.000066   0.001875
    32  C    0.024484  -0.003989   0.000834   0.003835  -0.000027   0.001390
    33  C    0.096503  -0.258881   0.012914  -0.072238   0.000150  -0.003537
    34  H    0.002578   0.011862  -0.000785   0.000883  -0.000005   0.000517
    35  H    0.000073  -0.000062  -0.000006  -0.000003   0.000000  -0.000029
    36  H   -0.000037   0.000011  -0.000000   0.000000   0.000000  -0.000000
    37  H   -0.000058   0.000208   0.000002   0.000002   0.000000  -0.000010
    38  S    0.155986  -0.791904   0.024970  -0.698761  -0.000117  -0.122632
    39  C    0.004337   0.000061   0.000177  -0.000090  -0.000001   0.000215
    40  H   -0.000000  -0.000000  -0.000000  -0.000000   0.000000  -0.000000
    41  H   -0.000001   0.000007   0.000000  -0.000000   0.000000   0.000000
    42  H   -0.000004   0.000002   0.000000   0.000000   0.000000  -0.000000
              25         26         27         28         29         30
     1  C   -0.000000   0.000004   0.000000  -0.058228  -0.685020  -0.410224
     2  C   -0.000000  -0.000000   0.000000   0.236153  -0.120052  -0.160395
     3  C    0.000000   0.000000  -0.000000  -0.105634   0.316997   0.210357
     4  C   -0.000001  -0.000001  -0.000000   1.749219   0.939823   0.563493
     5  C    0.000004  -0.000016  -0.000000  -1.593576  -0.457186  -1.598783
     6  C   -0.000006   0.000014   0.000001   0.016984  -0.567584   1.296180
     7  H   -0.000000  -0.000000   0.000000   0.001279  -0.000473  -0.003305
     8  H    0.000000   0.000000  -0.000000  -0.000479  -0.002005  -0.002228
     9  H   -0.000000  -0.000000   0.000000   0.001684  -0.001812   0.006495
    10  H    0.000000  -0.000000   0.000000   0.019067  -0.057758  -0.021485
    11  I   -0.000001  -0.000002   0.000000  -0.032380   0.156234  -0.032197
    12  C   -0.000000  -0.000000   0.000000  -0.067229   0.053724  -0.189502
    13  O   -0.000000  -0.000000   0.000000  -0.052129   0.027361   0.018185
    14  O    0.000000   0.000000   0.000000   0.019445  -0.017375   0.007015
    15  C    0.000309   0.000009   0.000062  -0.182972  -0.516454  -0.176198
    16  C    0.010397   0.009582   0.005216  -1.418726   0.426268   1.496803
    17  C    0.014163   0.016540   0.028961   1.510315   1.753600  -0.882431
    18  C   -0.030040   0.017331  -0.044312  -1.079488   1.548962   0.869391
    19  C   -0.003238  -0.053843  -0.050859   0.690122  -0.152013  -0.452835
    20  C    0.405666  -0.023910   0.005329  -0.646107   0.710806   0.290729
    21  H   -0.004725   0.000034  -0.000146   0.010555  -0.021424  -0.001809
    22  C   -0.010253   0.410000   0.008596  -0.175361   0.323399   0.042434
    23  H    0.000033  -0.004787  -0.000097  -0.000537  -0.000509  -0.000069
    24  C   -0.025659  -0.014676   0.410680  -0.033107   0.126317   0.000999
    25  H    0.460282  -0.000084  -0.004872   0.000670  -0.000581  -0.000124
    26  H   -0.000084   0.459380  -0.004902   0.000237  -0.000347  -0.000021
    27  H   -0.004872  -0.004902   0.458383  -0.000139   0.000074   0.000025
    28  C    0.000670   0.000237  -0.000139  15.909334  -4.335218  -2.960625
    29  C   -0.000581  -0.000347   0.000074  -4.335218  23.539616   1.595128
    30  C   -0.000124  -0.000021   0.000025  -2.960625   1.595128  10.847883
    31  C   -0.000021  -0.000001  -0.000000   0.048691  -1.565972  -1.314628
    32  C   -0.000009  -0.000000  -0.000001   1.015074  -0.903718  -0.415791
    33  C    0.000313   0.000024  -0.000008  -3.999918  -3.963451  -1.290381
    34  H   -0.000001  -0.000000   0.000000   0.367295   0.040262   0.031216
    35  H    0.000000   0.000000  -0.000000  -0.032064  -0.093543   0.438327
    36  H   -0.000000  -0.000000   0.000000  -0.011706   0.011039  -0.054827
    37  H   -0.000000  -0.000000  -0.000000  -0.011442   0.049467  -0.005319
    38  S    0.000266   0.000461  -0.000369   2.024635 -12.725202  -1.633588
    39  C    0.000000  -0.000000  -0.000000  -0.195826  -0.217010   0.020025
    40  H    0.000000  -0.000000  -0.000000   0.010115   0.001541   0.035758
    41  H   -0.000000  -0.000000   0.000000  -0.024428  -0.015040  -0.012939
    42  H    0.000000  -0.000000   0.000000   0.037463   0.020442  -0.000245
              31         32         33         34         35         36
     1  C    0.162302  -0.153056   0.360955  -0.000490   0.002504  -0.000378
     2  C    0.127609   0.245458  -0.311607   0.000165   0.011507  -0.005679
     3  C   -0.183427  -0.521180   0.413862  -0.000399  -0.019672   0.009486
     4  C   -0.781603   1.048024  -2.355558  -0.006377  -0.004264  -0.005542
     5  C    1.575899  -0.380118   1.691002   0.005656   0.032271  -0.005089
     6  C   -0.749763   0.059705   0.033786  -0.000098  -0.017886   0.002279
     7  H   -0.000269   0.000089  -0.000033   0.000000  -0.000049   0.000006
     8  H    0.003115  -0.000003   0.000352   0.000000   0.000075   0.000006
     9  H   -0.008022   0.002545  -0.001989  -0.000000  -0.000057   0.000109
    10  H   -0.000623  -0.002857   0.007173  -0.000006   0.000049  -0.000005
    11  I    0.011405   0.027602  -0.078318  -0.000989   0.000233  -0.000006
    12  C   -0.107603  -0.219272   0.382682  -0.000214   0.001533   0.003642
    13  O   -0.018539  -0.017559   0.043824   0.000207  -0.000029   0.000004
    14  O    0.024298   0.047925  -0.069269  -0.000010   0.000035  -0.000649
    15  C   -0.172647  -0.119111   0.316733  -0.001350   0.007870   0.000020
    16  C   -0.462012   0.029154  -0.474067   0.034080   0.000551   0.000639
    17  C    0.196821   0.254068  -0.928309  -0.014750  -0.000943  -0.000455
    18  C   -0.121955   0.022787  -0.412556   0.007360  -0.001848   0.000198
    19  C    0.056378   0.024484   0.096503   0.002578   0.000073  -0.000037
    20  C   -0.003096  -0.003989  -0.258881   0.011862  -0.000062   0.000011
    21  H    0.000938   0.000834   0.012914  -0.000785  -0.000006  -0.000000
    22  C   -0.002262   0.003835  -0.072238   0.000883  -0.000003   0.000000
    23  H   -0.000066  -0.000027   0.000150  -0.000005   0.000000   0.000000
    24  C    0.001875   0.001390  -0.003537   0.000517  -0.000029  -0.000000
    25  H   -0.000021  -0.000009   0.000313  -0.000001   0.000000  -0.000000
    26  H   -0.000001  -0.000000   0.000024  -0.000000   0.000000  -0.000000
    27  H   -0.000000  -0.000001  -0.000008   0.000000  -0.000000   0.000000
    28  C    0.048691   1.015074  -3.999918   0.367295  -0.032064  -0.011706
    29  C   -1.565972  -0.903718  -3.963451   0.040262  -0.093543   0.011039
    30  C   -1.314628  -0.415791  -1.290381   0.031216   0.438327  -0.054827
    31  C   10.965962  -0.513793  -1.796682   0.009922   0.022480   0.439627
    32  C   -0.513793  11.775704  -2.377673  -0.032089  -0.006195  -0.022231
    33  C   -1.796682  -2.377673  17.495618  -0.098005  -0.016203   0.021495
    34  H    0.009922  -0.032089  -0.098005   0.434806   0.000007   0.000015
    35  H    0.022480  -0.006195  -0.016203   0.000007   0.442786  -0.005852
    36  H    0.439627  -0.022231   0.021495   0.000015  -0.005852   0.452589
    37  H   -0.010635  -0.055383   0.403246  -0.004970   0.000020  -0.000113
    38  S    0.917687  -1.029991   3.395221  -0.011160   0.043928   0.005005
    39  C    0.017261  -2.149805   0.368366  -0.000471  -0.005684  -0.016626
    40  H    0.156312  -0.181985  -0.085322   0.000007   0.000005   0.000529
    41  H    0.022838   0.041721  -0.066738   0.000011   0.000011  -0.000259
    42  H   -0.131080  -0.086786   0.173768   0.000006  -0.000004   0.000549
              37         38         39         40         41         42
     1  C   -0.000109   1.060033   0.002675  -0.000538   0.000070   0.000041
     2  C    0.000077  -0.074768   0.000353   0.001155  -0.000142   0.000225
     3  C    0.000083   0.290001  -0.055667  -0.000436  -0.001756   0.009104
     4  C    0.003211  -1.839796  -0.057427   0.003467  -0.001646   0.001423
     5  C   -0.002202   1.195056   0.150788  -0.000923   0.002184  -0.013042
     6  C   -0.000703  -0.557784  -0.059629   0.001209  -0.000184  -0.000878
     7  H   -0.000000   0.001748  -0.000029  -0.000000  -0.000000   0.000000
     8  H   -0.000000   0.000454  -0.000029  -0.000001   0.000000  -0.000000
     9  H   -0.000000  -0.000683   0.000678  -0.000003   0.000001  -0.000004
    10  H   -0.000000   0.073775  -0.000057  -0.000000   0.000000  -0.000000
    11  I   -0.000267  -0.142512   0.014397  -0.000000   0.000002   0.000017
    12  C   -0.000361   0.091636   0.027163  -0.003148   0.000841   0.004798
    13  O   -0.000079  -0.010022   0.003363  -0.000010   0.000004  -0.000111
    14  O   -0.000016  -0.005268   0.007841  -0.000848  -0.000000  -0.001148
    15  C    0.000419  -0.342412  -0.008881  -0.000013   0.000054  -0.000061
    16  C   -0.000006   0.493819  -0.002967  -0.000044  -0.000288   0.000618
    17  C    0.000744  -3.559715   0.012564   0.000051  -0.000006  -0.000112
    18  C    0.000014  -1.143995  -0.003635  -0.000009  -0.000008   0.000057
    19  C   -0.000058   0.155986   0.004337  -0.000000  -0.000001  -0.000004
    20  C    0.000208  -0.791904   0.000061  -0.000000   0.000007   0.000002
    21  H    0.000002   0.024970   0.000177  -0.000000   0.000000   0.000000
    22  C    0.000002  -0.698761  -0.000090  -0.000000  -0.000000   0.000000
    23  H    0.000000  -0.000117  -0.000001   0.000000   0.000000   0.000000
    24  C   -0.000010  -0.122632   0.000215  -0.000000   0.000000  -0.000000
    25  H   -0.000000   0.000266   0.000000   0.000000  -0.000000   0.000000
    26  H   -0.000000   0.000461  -0.000000  -0.000000  -0.000000  -0.000000
    27  H   -0.000000  -0.000369  -0.000000  -0.000000   0.000000   0.000000
    28  C   -0.011442   2.024635  -0.195826   0.010115  -0.024428   0.037463
    29  C    0.049467 -12.725202  -0.217010   0.001541  -0.015040   0.020442
    30  C   -0.005319  -1.633588   0.020025   0.035758  -0.012939  -0.000245
    31  C   -0.010635   0.917687   0.017261   0.156312   0.022838  -0.131080
    32  C   -0.055383  -1.029991  -2.149805  -0.181985   0.041721  -0.086786
    33  C    0.403246   3.395221   0.368366  -0.085322  -0.066738   0.173768
    34  H   -0.004970  -0.011160  -0.000471   0.000007   0.000011   0.000006
    35  H    0.000020   0.043928  -0.005684   0.000005   0.000011  -0.000004
    36  H   -0.000113   0.005005  -0.016626   0.000529  -0.000259   0.000549
    37  H    0.458783   0.002535  -0.008765   0.000258   0.000144  -0.000070
    38  S    0.002535  31.586196  -0.298907  -0.000163   0.000069  -0.000310
    39  C   -0.008765  -0.298907   7.757027   0.435781   0.430278   0.358650
    40  H    0.000258  -0.000163   0.435781   0.497323  -0.022979  -0.024381
    41  H    0.000144   0.000069   0.430278  -0.022979   0.467140  -0.028237
    42  H   -0.000070  -0.000310   0.358650  -0.024381  -0.028237   0.495849
 Mulliken charges:
               1
     1  C   -0.231709
     2  C   -0.370624
     3  C   -0.799483
     4  C   -0.014115
     5  C    0.917487
     6  C   -0.208637
     7  H    0.193659
     8  H    0.191809
     9  H    0.188678
    10  H    0.226418
    11  I    0.650940
    12  C   -0.164811
    13  O   -0.429740
    14  O   -0.444371
    15  C   -0.752662
    16  C   -0.132873
    17  C    1.343048
    18  C   -0.364286
    19  C   -0.328698
    20  C   -0.533782
    21  H    0.208038
    22  C   -0.324598
    23  H    0.188161
    24  C   -0.223209
    25  H    0.187512
    26  H    0.188977
    27  H    0.188378
    28  C   -0.651017
    29  C    0.778689
    30  C   -0.150494
    31  C   -0.816721
    32  C    0.592226
    33  C   -0.557242
    34  H    0.225312
    35  H    0.200130
    36  H    0.182206
    37  H    0.181294
    38  S   -0.373420
    39  C   -0.530497
    40  H    0.177290
    41  H    0.209275
    42  H    0.183460
 Sum of Mulliken charges =  -1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.038050
     2  C   -0.178815
     3  C   -0.610805
     4  C   -0.014115
     5  C    0.917487
     6  C    0.017781
    11  I    0.650940
    12  C   -0.164811
    13  O   -0.429740
    14  O   -0.444371
    15  C   -0.752662
    16  C   -0.132873
    17  C    1.343048
    18  C   -0.156248
    19  C   -0.140536
    20  C   -0.346270
    22  C   -0.135621
    24  C   -0.034831
    28  C   -0.425705
    29  C    0.778689
    30  C    0.049636
    31  C   -0.634515
    32  C    0.592226
    33  C   -0.375948
    38  S   -0.373420
    39  C    0.039529
 Electronic spatial extent (au):  <R**2>=          11228.0575
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              8.6716    Y=              4.1522    Z=              7.5980  Tot=             12.2543
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -241.0497   YY=           -185.9806   ZZ=           -189.7535
   XY=            -11.2327   XZ=            -27.3628   YZ=            -13.6879
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -35.4551   YY=             19.6140   ZZ=             15.8411
   XY=            -11.2327   XZ=            -27.3628   YZ=            -13.6879
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            270.4804  YYY=            -58.2007  ZZZ=              3.3147  XYY=              5.1839
  XXY=             34.8249  XXZ=            100.9962  XZZ=            -22.3087  YZZ=             -6.1492
  YYZ=            -20.9998  XYZ=              4.9951
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -10684.2601 YYYY=          -3154.3665 ZZZZ=          -1864.3282 XXXY=            -98.5454
 XXXZ=           -501.4457 YYYX=            -56.0607 YYYZ=             22.8491 ZZZX=           -124.5204
 ZZZY=              0.1569 XXYY=          -2136.2790 XXZZ=          -2298.6037 YYZZ=           -866.7551
 XXYZ=            -75.8197 YYXZ=             17.2299 ZZXY=            -65.8807
 N-N= 3.360802357789D+03 E-N=-2.644723809891D+04  KE= 8.311028613896D+03
 1\1\GINC-SHAS0633\FOpt\RwB97XD\Gen\C22H16I1O2S1(1-)\JVALEGRE@COLOSTATE
 .EDU\17-Mar-2019\0\\# opt=(calcfc,maxcycles=200,maxstep=5) freq=norama
 n wb97xd/gen scrf=(solvent=n,n-dimethylacetamide,smd) geom=connectivit
 y\\Title Card Required\\-1,1\C,-1.4559682804,-2.8756093111,2.220472578
 3\C,-2.8050291834,-2.5480861231,2.3014992414\C,-3.4270479503,-1.902744
 1684,1.2403622599\C,-2.7265867828,-1.565601203,0.081357792\C,-1.368137
 7251,-1.8715391692,0.0460744519\C,-0.7289761031,-2.5347638486,1.085790
 5967\H,-0.9638001222,-3.3925188188,3.0369971588\H,-3.3748100137,-2.805
 2025659,3.1879359953\H,-4.4805494913,-1.6509799296,1.2851164577\H,0.32
 44916119,-2.777076704,1.0215148421\I,-0.152767459,-1.319615319,-1.6390
 683934\C,-3.4760849378,-0.9417077879,-1.1019268932\O,-2.9072486464,-1.
 0691829306,-2.2146240097\O,-4.5696135344,-0.403763906,-0.8590689191\C,
 1.8758690044,-0.7836612837,-1.2565120371\C,2.3686256814,-0.3125922706,
 -0.102060494\C,3.81940733,0.0655172192,-0.1234622885\C,4.2517316364,1.
 3058459821,0.3589743371\C,4.7685885709,-0.8106067538,-0.6579725338\C,5
 .5912435165,1.6671778685,0.2868324547\H,3.5313545305,1.9959504764,0.78
 52289301\C,6.1109939527,-0.4509453902,-0.7250303723\H,4.4484506275,-1.
 7829051253,-1.016066589\C,6.5273019619,0.7899232783,-0.2553249116\H,5.
 9054533146,2.6381451047,0.655024711\H,6.8330049519,-1.1467619296,-1.13
 9282514\H,7.5739183666,1.0705621563,-0.304525156\C,0.0288554547,1.8006
 819993,0.1468742613\C,0.1473809128,0.9060369617,1.2088375347\C,-0.9053
 241483,0.7777029307,2.1133548223\C,-2.0601543491,1.5335674396,1.952066
 402\C,-2.202643714,2.4183922917,0.8834358237\C,-1.1391065943,2.5345942
 751,-0.0140939297\H,0.8376685162,1.9106645481,-0.567233917\H,-0.837065
 3918,0.0711396999,2.9337679382\H,-2.8741971164,1.4122521097,2.66025473
 16\H,-1.2237089932,3.2127303954,-0.8581337352\S,1.6170616039,-0.050939
 0024,1.5189839658\C,-3.454316866,3.2341393293,0.7049362541\H,-4.285092
 0399,2.8146919456,1.2767653341\H,-3.2998020756,4.263315812,1.046451208
 3\H,-3.7490130262,3.2793277174,-0.3467293898\\Version=ES64L-G16RevB.01
 \State=1-A\HF=-8316.251878\RMSD=7.347e-09\RMSF=2.995e-06\Dipole=3.5604
 846,0.3721859,3.2293049\Quadrupole=-28.3990646,22.4080829,5.9909817,-3
 .1181949,-19.6442277,-6.5109082\PG=C01 [X(C22H16I1O2S1)]\\@


 SCIENCE IS LONG AND LIFE IS SHORT.

                     DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN
 Job cpu time:      13 days  3 hours 49 minutes 41.5 seconds.
 Elapsed time:       0 days 13 hours 17 minutes 15.5 seconds.
 File lengths (MBytes):  RWF=   2728 Int=      0 D2E=      0 Chk=     64 Scr=     16
 Normal termination of Gaussian 16 at Sun Mar 17 03:17:44 2019.
 Link1:  Proceeding to internal job step number  2.
 -------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq
 -------------------------------------------------------------------
 1/6=200,8=5,10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=2,71=2,74=-58,82=7,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/6=200,8=5,10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 -------------------
 Title Card Required
 -------------------
 Charge = -1 Multiplicity = 1
 Redundant internal coordinates found in file.  (old form).
 C,0,-1.4559682804,-2.8756093111,2.2204725783
 C,0,-2.8050291834,-2.5480861231,2.3014992414
 C,0,-3.4270479503,-1.9027441684,1.2403622599
 C,0,-2.7265867828,-1.565601203,0.081357792
 C,0,-1.3681377251,-1.8715391692,0.0460744519
 C,0,-0.7289761031,-2.5347638486,1.0857905967
 H,0,-0.9638001222,-3.3925188188,3.0369971588
 H,0,-3.3748100137,-2.8052025659,3.1879359953
 H,0,-4.4805494913,-1.6509799296,1.2851164577
 H,0,0.3244916119,-2.777076704,1.0215148421
 I,0,-0.152767459,-1.319615319,-1.6390683934
 C,0,-3.4760849378,-0.9417077879,-1.1019268932
 O,0,-2.9072486464,-1.0691829306,-2.2146240097
 O,0,-4.5696135344,-0.403763906,-0.8590689191
 C,0,1.8758690044,-0.7836612837,-1.2565120371
 C,0,2.3686256814,-0.3125922706,-0.102060494
 C,0,3.81940733,0.0655172192,-0.1234622885
 C,0,4.2517316364,1.3058459821,0.3589743371
 C,0,4.7685885709,-0.8106067538,-0.6579725338
 C,0,5.5912435165,1.6671778685,0.2868324547
 H,0,3.5313545305,1.9959504764,0.7852289301
 C,0,6.1109939527,-0.4509453902,-0.7250303723
 H,0,4.4484506275,-1.7829051253,-1.016066589
 C,0,6.5273019619,0.7899232783,-0.2553249116
 H,0,5.9054533146,2.6381451047,0.655024711
 H,0,6.8330049519,-1.1467619296,-1.139282514
 H,0,7.5739183666,1.0705621563,-0.304525156
 C,0,0.0288554547,1.8006819993,0.1468742613
 C,0,0.1473809128,0.9060369617,1.2088375347
 C,0,-0.9053241483,0.7777029307,2.1133548223
 C,0,-2.0601543491,1.5335674396,1.952066402
 C,0,-2.202643714,2.4183922917,0.8834358237
 C,0,-1.1391065943,2.5345942751,-0.0140939297
 H,0,0.8376685162,1.9106645481,-0.567233917
 H,0,-0.8370653918,0.0711396999,2.9337679382
 H,0,-2.8741971164,1.4122521097,2.6602547316
 H,0,-1.2237089932,3.2127303954,-0.8581337352
 S,0,1.6170616039,-0.0509390024,1.5189839658
 C,0,-3.454316866,3.2341393293,0.7049362541
 H,0,-4.2850920399,2.8146919456,1.2767653341
 H,0,-3.2998020756,4.263315812,1.0464512083
 H,0,-3.7490130262,3.2793277174,-0.3467293898
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3906         calculate D2E/DX2 analytically  !
 ! R2    R(1,6)                  1.39           calculate D2E/DX2 analytically  !
 ! R3    R(1,7)                  1.0845         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.389          calculate D2E/DX2 analytically  !
 ! R5    R(2,8)                  1.0847         calculate D2E/DX2 analytically  !
 ! R6    R(3,4)                  1.3956         calculate D2E/DX2 analytically  !
 ! R7    R(3,9)                  1.0841         calculate D2E/DX2 analytically  !
 ! R8    R(4,5)                  1.3929         calculate D2E/DX2 analytically  !
 ! R9    R(4,12)                 1.5333         calculate D2E/DX2 analytically  !
 ! R10   R(5,6)                  1.389          calculate D2E/DX2 analytically  !
 ! R11   R(5,11)                 2.1498         calculate D2E/DX2 analytically  !
 ! R12   R(6,10)                 1.0829         calculate D2E/DX2 analytically  !
 ! R13   R(11,15)                2.1328         calculate D2E/DX2 analytically  !
 ! R14   R(12,13)                1.2562         calculate D2E/DX2 analytically  !
 ! R15   R(12,14)                1.2426         calculate D2E/DX2 analytically  !
 ! R16   R(15,16)                1.3407         calculate D2E/DX2 analytically  !
 ! R17   R(16,17)                1.4994         calculate D2E/DX2 analytically  !
 ! R18   R(16,38)                1.8059         calculate D2E/DX2 analytically  !
 ! R19   R(17,18)                1.3993         calculate D2E/DX2 analytically  !
 ! R20   R(17,19)                1.3979         calculate D2E/DX2 analytically  !
 ! R21   R(18,20)                1.3893         calculate D2E/DX2 analytically  !
 ! R22   R(18,21)                1.0848         calculate D2E/DX2 analytically  !
 ! R23   R(19,22)                1.3914         calculate D2E/DX2 analytically  !
 ! R24   R(19,23)                1.0845         calculate D2E/DX2 analytically  !
 ! R25   R(20,24)                1.3927         calculate D2E/DX2 analytically  !
 ! R26   R(20,25)                1.0849         calculate D2E/DX2 analytically  !
 ! R27   R(22,24)                1.3906         calculate D2E/DX2 analytically  !
 ! R28   R(22,26)                1.0849         calculate D2E/DX2 analytically  !
 ! R29   R(24,27)                1.0847         calculate D2E/DX2 analytically  !
 ! R30   R(28,29)                1.3936         calculate D2E/DX2 analytically  !
 ! R31   R(28,33)                1.3888         calculate D2E/DX2 analytically  !
 ! R32   R(28,34)                1.0845         calculate D2E/DX2 analytically  !
 ! R33   R(29,30)                1.3938         calculate D2E/DX2 analytically  !
 ! R34   R(29,38)                1.781          calculate D2E/DX2 analytically  !
 ! R35   R(30,31)                1.3896         calculate D2E/DX2 analytically  !
 ! R36   R(30,35)                1.0849         calculate D2E/DX2 analytically  !
 ! R37   R(31,32)                1.3947         calculate D2E/DX2 analytically  !
 ! R38   R(31,36)                1.0858         calculate D2E/DX2 analytically  !
 ! R39   R(32,33)                1.3965         calculate D2E/DX2 analytically  !
 ! R40   R(32,39)                1.5047         calculate D2E/DX2 analytically  !
 ! R41   R(33,37)                1.086          calculate D2E/DX2 analytically  !
 ! R42   R(39,40)                1.0923         calculate D2E/DX2 analytically  !
 ! R43   R(39,41)                1.0953         calculate D2E/DX2 analytically  !
 ! R44   R(39,42)                1.0931         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,6)              119.814          calculate D2E/DX2 analytically  !
 ! A2    A(2,1,7)              120.574          calculate D2E/DX2 analytically  !
 ! A3    A(6,1,7)              119.6117         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              119.9565         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,8)              120.0921         calculate D2E/DX2 analytically  !
 ! A6    A(3,2,8)              119.9483         calculate D2E/DX2 analytically  !
 ! A7    A(2,3,4)              121.4614         calculate D2E/DX2 analytically  !
 ! A8    A(2,3,9)              120.766          calculate D2E/DX2 analytically  !
 ! A9    A(4,3,9)              117.7709         calculate D2E/DX2 analytically  !
 ! A10   A(3,4,5)              117.2243         calculate D2E/DX2 analytically  !
 ! A11   A(3,4,12)             119.5938         calculate D2E/DX2 analytically  !
 ! A12   A(5,4,12)             123.1287         calculate D2E/DX2 analytically  !
 ! A13   A(4,5,6)              122.3217         calculate D2E/DX2 analytically  !
 ! A14   A(4,5,11)             120.986          calculate D2E/DX2 analytically  !
 ! A15   A(6,5,11)             116.6914         calculate D2E/DX2 analytically  !
 ! A16   A(1,6,5)              119.1721         calculate D2E/DX2 analytically  !
 ! A17   A(1,6,10)             120.1575         calculate D2E/DX2 analytically  !
 ! A18   A(5,6,10)             120.668          calculate D2E/DX2 analytically  !
 ! A19   A(5,11,15)            117.4935         calculate D2E/DX2 analytically  !
 ! A20   A(4,12,13)            114.8934         calculate D2E/DX2 analytically  !
 ! A21   A(4,12,14)            117.0949         calculate D2E/DX2 analytically  !
 ! A22   A(13,12,14)           127.9917         calculate D2E/DX2 analytically  !
 ! A23   A(11,15,16)           126.3221         calculate D2E/DX2 analytically  !
 ! A24   A(15,16,17)           115.5903         calculate D2E/DX2 analytically  !
 ! A25   A(15,16,38)           132.1372         calculate D2E/DX2 analytically  !
 ! A26   A(17,16,38)           112.2695         calculate D2E/DX2 analytically  !
 ! A27   A(16,17,18)           121.1675         calculate D2E/DX2 analytically  !
 ! A28   A(16,17,19)           120.2905         calculate D2E/DX2 analytically  !
 ! A29   A(18,17,19)           118.5267         calculate D2E/DX2 analytically  !
 ! A30   A(17,18,20)           120.6989         calculate D2E/DX2 analytically  !
 ! A31   A(17,18,21)           119.6149         calculate D2E/DX2 analytically  !
 ! A32   A(20,18,21)           119.6836         calculate D2E/DX2 analytically  !
 ! A33   A(17,19,22)           120.7647         calculate D2E/DX2 analytically  !
 ! A34   A(17,19,23)           119.1905         calculate D2E/DX2 analytically  !
 ! A35   A(22,19,23)           120.0434         calculate D2E/DX2 analytically  !
 ! A36   A(18,20,24)           120.2929         calculate D2E/DX2 analytically  !
 ! A37   A(18,20,25)           119.6294         calculate D2E/DX2 analytically  !
 ! A38   A(24,20,25)           120.0777         calculate D2E/DX2 analytically  !
 ! A39   A(19,22,24)           120.214          calculate D2E/DX2 analytically  !
 ! A40   A(19,22,26)           119.6494         calculate D2E/DX2 analytically  !
 ! A41   A(24,22,26)           120.1352         calculate D2E/DX2 analytically  !
 ! A42   A(20,24,22)           119.4948         calculate D2E/DX2 analytically  !
 ! A43   A(20,24,27)           120.2114         calculate D2E/DX2 analytically  !
 ! A44   A(22,24,27)           120.2926         calculate D2E/DX2 analytically  !
 ! A45   A(29,28,33)           119.9403         calculate D2E/DX2 analytically  !
 ! A46   A(29,28,34)           120.2263         calculate D2E/DX2 analytically  !
 ! A47   A(33,28,34)           119.8205         calculate D2E/DX2 analytically  !
 ! A48   A(28,29,30)           119.2992         calculate D2E/DX2 analytically  !
 ! A49   A(28,29,38)           123.2174         calculate D2E/DX2 analytically  !
 ! A50   A(30,29,38)           117.4358         calculate D2E/DX2 analytically  !
 ! A51   A(29,30,31)           120.1491         calculate D2E/DX2 analytically  !
 ! A52   A(29,30,35)           120.211          calculate D2E/DX2 analytically  !
 ! A53   A(31,30,35)           119.6252         calculate D2E/DX2 analytically  !
 ! A54   A(30,31,32)           121.2603         calculate D2E/DX2 analytically  !
 ! A55   A(30,31,36)           119.1166         calculate D2E/DX2 analytically  !
 ! A56   A(32,31,36)           119.6065         calculate D2E/DX2 analytically  !
 ! A57   A(31,32,33)           117.8676         calculate D2E/DX2 analytically  !
 ! A58   A(31,32,39)           121.3211         calculate D2E/DX2 analytically  !
 ! A59   A(33,32,39)           120.8089         calculate D2E/DX2 analytically  !
 ! A60   A(28,33,32)           121.4683         calculate D2E/DX2 analytically  !
 ! A61   A(28,33,37)           119.0507         calculate D2E/DX2 analytically  !
 ! A62   A(32,33,37)           119.481          calculate D2E/DX2 analytically  !
 ! A63   A(16,38,29)           105.365          calculate D2E/DX2 analytically  !
 ! A64   A(32,39,40)           111.248          calculate D2E/DX2 analytically  !
 ! A65   A(32,39,41)           110.7979         calculate D2E/DX2 analytically  !
 ! A66   A(32,39,42)           111.1501         calculate D2E/DX2 analytically  !
 ! A67   A(40,39,41)           107.7511         calculate D2E/DX2 analytically  !
 ! A68   A(40,39,42)           108.33           calculate D2E/DX2 analytically  !
 ! A69   A(41,39,42)           107.4074         calculate D2E/DX2 analytically  !
 ! D1    D(6,1,2,3)              1.1098         calculate D2E/DX2 analytically  !
 ! D2    D(6,1,2,8)           -179.536          calculate D2E/DX2 analytically  !
 ! D3    D(7,1,2,3)           -179.0937         calculate D2E/DX2 analytically  !
 ! D4    D(7,1,2,8)              0.2605         calculate D2E/DX2 analytically  !
 ! D5    D(2,1,6,5)             -0.1315         calculate D2E/DX2 analytically  !
 ! D6    D(2,1,6,10)           179.3034         calculate D2E/DX2 analytically  !
 ! D7    D(7,1,6,5)           -179.9299         calculate D2E/DX2 analytically  !
 ! D8    D(7,1,6,10)            -0.4951         calculate D2E/DX2 analytically  !
 ! D9    D(1,2,3,4)             -0.1949         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,3,9)            179.328          calculate D2E/DX2 analytically  !
 ! D11   D(8,2,3,4)           -179.5501         calculate D2E/DX2 analytically  !
 ! D12   D(8,2,3,9)             -0.0271         calculate D2E/DX2 analytically  !
 ! D13   D(2,3,4,5)             -1.6441         calculate D2E/DX2 analytically  !
 ! D14   D(2,3,4,12)           175.7866         calculate D2E/DX2 analytically  !
 ! D15   D(9,3,4,5)            178.8192         calculate D2E/DX2 analytically  !
 ! D16   D(9,3,4,12)            -3.7501         calculate D2E/DX2 analytically  !
 ! D17   D(3,4,5,6)              2.6721         calculate D2E/DX2 analytically  !
 ! D18   D(3,4,5,11)          -176.98           calculate D2E/DX2 analytically  !
 ! D19   D(12,4,5,6)          -174.66           calculate D2E/DX2 analytically  !
 ! D20   D(12,4,5,11)            5.6879         calculate D2E/DX2 analytically  !
 ! D21   D(3,4,12,13)         -157.8489         calculate D2E/DX2 analytically  !
 ! D22   D(3,4,12,14)           20.6575         calculate D2E/DX2 analytically  !
 ! D23   D(5,4,12,13)           19.4229         calculate D2E/DX2 analytically  !
 ! D24   D(5,4,12,14)         -162.0707         calculate D2E/DX2 analytically  !
 ! D25   D(4,5,6,1)             -1.821          calculate D2E/DX2 analytically  !
 ! D26   D(4,5,6,10)           178.7471         calculate D2E/DX2 analytically  !
 ! D27   D(11,5,6,1)           177.8451         calculate D2E/DX2 analytically  !
 ! D28   D(11,5,6,10)           -1.5868         calculate D2E/DX2 analytically  !
 ! D29   D(4,5,11,15)          145.9654         calculate D2E/DX2 analytically  !
 ! D30   D(6,5,11,15)          -33.7055         calculate D2E/DX2 analytically  !
 ! D31   D(5,11,15,16)         -24.4854         calculate D2E/DX2 analytically  !
 ! D32   D(11,15,16,17)       -176.4514         calculate D2E/DX2 analytically  !
 ! D33   D(11,15,16,38)          4.2376         calculate D2E/DX2 analytically  !
 ! D34   D(15,16,17,18)        130.2204         calculate D2E/DX2 analytically  !
 ! D35   D(15,16,17,19)        -48.3308         calculate D2E/DX2 analytically  !
 ! D36   D(38,16,17,18)        -50.3317         calculate D2E/DX2 analytically  !
 ! D37   D(38,16,17,19)        131.1172         calculate D2E/DX2 analytically  !
 ! D38   D(15,16,38,29)        -51.7968         calculate D2E/DX2 analytically  !
 ! D39   D(17,16,38,29)        128.8747         calculate D2E/DX2 analytically  !
 ! D40   D(16,17,18,20)       -177.4782         calculate D2E/DX2 analytically  !
 ! D41   D(16,17,18,21)          1.9434         calculate D2E/DX2 analytically  !
 ! D42   D(19,17,18,20)          1.0979         calculate D2E/DX2 analytically  !
 ! D43   D(19,17,18,21)       -179.4806         calculate D2E/DX2 analytically  !
 ! D44   D(16,17,19,22)        177.7641         calculate D2E/DX2 analytically  !
 ! D45   D(16,17,19,23)         -2.6707         calculate D2E/DX2 analytically  !
 ! D46   D(18,17,19,22)         -0.8249         calculate D2E/DX2 analytically  !
 ! D47   D(18,17,19,23)        178.7404         calculate D2E/DX2 analytically  !
 ! D48   D(17,18,20,24)         -0.7164         calculate D2E/DX2 analytically  !
 ! D49   D(17,18,20,25)        179.2494         calculate D2E/DX2 analytically  !
 ! D50   D(21,18,20,24)        179.8625         calculate D2E/DX2 analytically  !
 ! D51   D(21,18,20,25)         -0.1717         calculate D2E/DX2 analytically  !
 ! D52   D(17,19,22,24)          0.168          calculate D2E/DX2 analytically  !
 ! D53   D(17,19,22,26)        179.7246         calculate D2E/DX2 analytically  !
 ! D54   D(23,19,22,24)       -179.3935         calculate D2E/DX2 analytically  !
 ! D55   D(23,19,22,26)          0.1631         calculate D2E/DX2 analytically  !
 ! D56   D(18,20,24,22)          0.0385         calculate D2E/DX2 analytically  !
 ! D57   D(18,20,24,27)       -179.5626         calculate D2E/DX2 analytically  !
 ! D58   D(25,20,24,22)       -179.9271         calculate D2E/DX2 analytically  !
 ! D59   D(25,20,24,27)          0.4718         calculate D2E/DX2 analytically  !
 ! D60   D(19,22,24,20)          0.2337         calculate D2E/DX2 analytically  !
 ! D61   D(19,22,24,27)        179.8345         calculate D2E/DX2 analytically  !
 ! D62   D(26,22,24,20)       -179.3207         calculate D2E/DX2 analytically  !
 ! D63   D(26,22,24,27)          0.28           calculate D2E/DX2 analytically  !
 ! D64   D(33,28,29,30)         -1.1486         calculate D2E/DX2 analytically  !
 ! D65   D(33,28,29,38)       -178.5739         calculate D2E/DX2 analytically  !
 ! D66   D(34,28,29,30)       -179.8418         calculate D2E/DX2 analytically  !
 ! D67   D(34,28,29,38)          2.7329         calculate D2E/DX2 analytically  !
 ! D68   D(29,28,33,32)          1.2077         calculate D2E/DX2 analytically  !
 ! D69   D(29,28,33,37)       -178.7727         calculate D2E/DX2 analytically  !
 ! D70   D(34,28,33,32)        179.9063         calculate D2E/DX2 analytically  !
 ! D71   D(34,28,33,37)         -0.0742         calculate D2E/DX2 analytically  !
 ! D72   D(28,29,30,31)          0.1531         calculate D2E/DX2 analytically  !
 ! D73   D(28,29,30,35)        178.7529         calculate D2E/DX2 analytically  !
 ! D74   D(38,29,30,31)        177.7263         calculate D2E/DX2 analytically  !
 ! D75   D(38,29,30,35)         -3.6739         calculate D2E/DX2 analytically  !
 ! D76   D(28,29,38,16)        -29.6923         calculate D2E/DX2 analytically  !
 ! D77   D(30,29,38,16)        152.8375         calculate D2E/DX2 analytically  !
 ! D78   D(29,30,31,32)          0.8226         calculate D2E/DX2 analytically  !
 ! D79   D(29,30,31,36)        179.3306         calculate D2E/DX2 analytically  !
 ! D80   D(35,30,31,32)       -177.7855         calculate D2E/DX2 analytically  !
 ! D81   D(35,30,31,36)          0.7225         calculate D2E/DX2 analytically  !
 ! D82   D(30,31,32,33)         -0.7722         calculate D2E/DX2 analytically  !
 ! D83   D(30,31,32,39)        179.7952         calculate D2E/DX2 analytically  !
 ! D84   D(36,31,32,33)       -179.273          calculate D2E/DX2 analytically  !
 ! D85   D(36,31,32,39)          1.2944         calculate D2E/DX2 analytically  !
 ! D86   D(31,32,33,28)         -0.2439         calculate D2E/DX2 analytically  !
 ! D87   D(31,32,33,37)        179.7364         calculate D2E/DX2 analytically  !
 ! D88   D(39,32,33,28)        179.1917         calculate D2E/DX2 analytically  !
 ! D89   D(39,32,33,37)         -0.828          calculate D2E/DX2 analytically  !
 ! D90   D(31,32,39,40)        -18.415          calculate D2E/DX2 analytically  !
 ! D91   D(31,32,39,41)        101.4271         calculate D2E/DX2 analytically  !
 ! D92   D(31,32,39,42)       -139.2275         calculate D2E/DX2 analytically  !
 ! D93   D(33,32,39,40)        162.169          calculate D2E/DX2 analytically  !
 ! D94   D(33,32,39,41)        -77.9889         calculate D2E/DX2 analytically  !
 ! D95   D(33,32,39,42)         41.3565         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.455968   -2.875609    2.220473
      2          6           0       -2.805029   -2.548086    2.301499
      3          6           0       -3.427048   -1.902744    1.240362
      4          6           0       -2.726587   -1.565601    0.081358
      5          6           0       -1.368138   -1.871539    0.046074
      6          6           0       -0.728976   -2.534764    1.085791
      7          1           0       -0.963800   -3.392519    3.036997
      8          1           0       -3.374810   -2.805203    3.187936
      9          1           0       -4.480549   -1.650980    1.285116
     10          1           0        0.324492   -2.777077    1.021515
     11         53           0       -0.152767   -1.319615   -1.639068
     12          6           0       -3.476085   -0.941708   -1.101927
     13          8           0       -2.907249   -1.069183   -2.214624
     14          8           0       -4.569614   -0.403764   -0.859069
     15          6           0        1.875869   -0.783661   -1.256512
     16          6           0        2.368626   -0.312592   -0.102060
     17          6           0        3.819407    0.065517   -0.123462
     18          6           0        4.251732    1.305846    0.358974
     19          6           0        4.768589   -0.810607   -0.657973
     20          6           0        5.591244    1.667178    0.286832
     21          1           0        3.531355    1.995950    0.785229
     22          6           0        6.110994   -0.450945   -0.725030
     23          1           0        4.448451   -1.782905   -1.016067
     24          6           0        6.527302    0.789923   -0.255325
     25          1           0        5.905453    2.638145    0.655025
     26          1           0        6.833005   -1.146762   -1.139283
     27          1           0        7.573918    1.070562   -0.304525
     28          6           0        0.028855    1.800682    0.146874
     29          6           0        0.147381    0.906037    1.208838
     30          6           0       -0.905324    0.777703    2.113355
     31          6           0       -2.060154    1.533567    1.952066
     32          6           0       -2.202644    2.418392    0.883436
     33          6           0       -1.139107    2.534594   -0.014094
     34          1           0        0.837669    1.910665   -0.567234
     35          1           0       -0.837065    0.071140    2.933768
     36          1           0       -2.874197    1.412252    2.660255
     37          1           0       -1.223709    3.212730   -0.858134
     38         16           0        1.617062   -0.050939    1.518984
     39          6           0       -3.454317    3.234139    0.704936
     40          1           0       -4.285092    2.814692    1.276765
     41          1           0       -3.299802    4.263316    1.046451
     42          1           0       -3.749013    3.279328   -0.346729
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390612   0.000000
     3  C    2.406707   1.389023   0.000000
     4  C    2.811833   2.429086   1.395565   0.000000
     5  C    2.396639   2.758498   2.380422   1.392920   0.000000
     6  C    1.390035   2.405851   2.775416   2.436926   1.389030
     7  H    1.084499   2.155029   3.393363   3.896261   3.379717
     8  H    2.150092   1.084679   2.147138   3.406998   3.843144
     9  H    3.394510   2.155273   1.084091   2.129016   3.357228
    10  H    2.148778   3.388908   3.858290   3.414769   2.153248
    11  I    4.360677   4.906292   4.399099   3.105627   2.149756
    12  C    4.342716   3.822836   2.532255   1.533347   2.574089
    13  O    5.003946   4.753207   3.591928   2.355972   2.850157
    14  O    5.028756   4.207264   2.821349   2.372976   3.636358
    15  C    5.250410   6.138684   5.967215   4.856328   3.661119
    16  C    5.156621   6.127090   6.157964   5.250225   4.051624
    17  C    6.478722   7.522933   7.631853   6.749262   5.539996
    18  C    7.316255   8.271884   8.368725   7.551106   6.463483
    19  C    7.162038   8.314866   8.483213   7.569298   6.267429
    20  C    8.604596   9.608576   9.745930   8.926331   7.811112
    21  H    7.117964   7.943368   7.989138   7.234771   6.285607
    22  C    8.474308   9.646416   9.846052   8.944023   7.651804
    23  H    6.821389   8.012784   8.193248   7.261730   5.913434
    24  C    9.126791  10.235822  10.420011   9.554910   8.337397
    25  H    9.329665  10.270364  10.395089   9.618352   8.579813
    26  H    9.109552  10.329298  10.559494   9.646304   8.317999
    27  H   10.172843  11.296395  11.499934  10.639486   9.420151
    28  C    5.326557   5.620062   5.182118   4.350703   3.930262
    29  C    4.230246   4.673500   4.546074   3.954731   3.371015
    30  C    3.696130   3.834730   3.782328   3.596816   3.392098
    31  C    4.458466   4.163753   3.766053   3.680833   3.963136
    32  C    5.511047   5.199969   4.505417   4.097566   4.449841
    33  C    5.862081   5.828457   5.147651   4.397818   4.412492
    34  H    5.995039   6.432677   5.999775   5.020858   4.421176
    35  H    3.094376   3.336613   3.670402   3.792816   3.520627
    36  H    4.537680   3.977156   3.648416   3.942094   4.459309
    37  H    6.826393   6.758022   5.952014   5.096444   5.166067
    38  S    4.232536   5.138381   5.380507   4.819570   3.794135
    39  C    6.604489   6.033632   5.164784   4.894482   5.554655
    40  H    6.424489   5.656859   4.794973   4.800511   5.655438
    41  H    7.466077   6.943712   6.170420   5.936013   6.509111
    42  H    7.052080   6.470160   5.429216   4.970106   5.688083
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.144316   0.000000
     8  H    3.390072   2.486100   0.000000
     9  H    3.859418   4.297624   2.485078   0.000000
    10  H    1.082886   2.469946   4.287074   4.942267   0.000000
    11  I    3.038661   5.178831   5.990701   5.233580   3.070940
    12  C    3.856234   5.426670   4.678225   2.685143   4.724613
    13  O    4.217290   6.062541   5.693859   3.880972   4.881971
    14  O    4.803554   6.092116   4.855174   2.482138   5.755126
    15  C    3.916371   5.770969   7.170033   6.900447   3.401453
    16  C    3.993016   5.517671   7.072781   7.115247   3.393315
    17  C    5.376946   6.695192   8.423963   8.591841   4.648198
    18  C    6.331350   7.513202   9.114158   9.265705   5.703721
    19  C    6.019688   7.292417   9.224119   9.488328   5.141758
    20  C    7.631502   8.725396  10.431141  10.651186   6.930356
    21  H    6.226406   7.369700   8.747524   8.817063   5.755136
    22  C    7.376080   8.535714  10.527787  10.847192   6.476490
    23  H    5.638160   6.950586   8.939918   9.221708   4.706076
    24  C    8.093560   9.189604  11.082996  11.379972   7.268333
    25  H    8.423788   9.446128  11.053007  11.254451   7.784990
    26  H    8.003815   9.125508  11.210474  11.581384   7.048952
    27  H    9.158024  10.196936  12.128211  12.459693   8.313657
    28  C    4.500218   6.025571   6.484379   5.791744   4.669933
    29  C    3.552781   4.801507   5.485978   5.287901   3.692125
    30  C    3.472668   4.271684   4.482220   4.400763   3.916761
    31  C    4.367355   5.161918   4.699002   4.055179   5.013394
    32  C    5.171692   6.319751   5.828434   4.680811   5.779133
    33  C    5.203494   6.668625   6.615497   5.511100   5.606109
    34  H    4.994867   6.660295   7.354297   6.663329   4.976182
    35  H    3.196473   3.467513   3.844229   4.354162   3.621914
    36  H    4.760236   5.184339   4.279718   3.722199   5.519742
    37  H    6.087470   7.672608   7.563956   6.233475   6.465895
    38  S    3.443971   4.486799   5.940551   6.308382   3.057783
    39  C    6.391618   7.453441   6.530334   5.025351   7.107344
    40  H    6.426438   7.256643   6.005364   4.469955   7.251296
    41  H    7.268052   8.248090   7.386172   6.035729   7.918539
    42  H    6.706444   7.982515   7.046659   5.244616   7.426006
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.387591   0.000000
    13  O    2.825092   1.256153   0.000000
    14  O    4.577741   1.242646   2.245834   0.000000
    15  C    2.132830   5.356518   4.886483   6.468889   0.000000
    16  C    3.119922   5.962899   5.733254   6.980010   1.340699
    17  C    4.471446   7.429408   7.135012   8.434276   2.404630
    18  C    5.503166   8.179540   7.969640   9.067664   3.552543
    19  C    5.043945   8.257659   7.836358   9.349223   2.954116
    20  C    6.754531   9.536843   9.271964  10.432876   4.710895
    21  H    5.517513   7.829138   7.736263   8.607440   3.825648
    22  C    6.389426   9.607028   9.161321  10.681553   4.281291
    23  H    4.666259   7.969520   7.486805   9.124262   2.770285
    24  C    7.140604  10.187396   9.813556  11.177251   5.011424
    25  H    7.591362  10.193895   9.982128  11.012389   5.621413
    26  H    7.005761  10.311197   9.799741  11.430235   4.971799
    27  H    8.197294  11.260002  10.866547  12.245265   6.067305
    28  C    3.599838   4.622209   4.736402   5.197828   3.472720
    29  C    3.626870   4.677959   4.995232   5.314306   3.452637
    30  C    4.364145   4.461303   5.113716   4.863968   4.639924
    31  C    4.967396   4.178364   4.985297   4.237112   5.581828
    32  C    4.953556   4.105312   4.717799   4.074731   5.609527
    33  C    4.297480   4.327762   4.577758   4.595249   4.652365
    34  H    3.544644   5.199076   5.061402   5.889011   2.968561
    35  H    4.828384   4.927181   5.664974   5.342571   5.064498
    36  H    5.775245   4.478550   5.470197   4.307899   6.536530
    37  H    4.722175   4.732017   4.796786   4.926876   5.073188
    38  S    3.836030   5.796791   5.953657   6.637362   2.882229
    39  C    6.093543   4.550047   5.228929   4.113920   6.957074
    40  H    6.532281   4.519204   5.401179   3.873138   7.571201
    41  H    6.948738   5.633727   6.262927   5.198563   7.587041
    42  H    5.979415   4.296738   4.806989   3.808023   6.998206
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499397   0.000000
    18  C    2.525467   1.399309   0.000000
    19  C    2.513340   1.397941   2.404307   0.000000
    20  C    3.802104   2.423440   1.389265   2.776479   0.000000
    21  H    2.732872   2.152967   1.084841   3.389741   2.144676
    22  C    3.796387   2.424868   2.778172   1.391368   2.404257
    23  H    2.706086   2.146882   3.386712   1.084474   3.860906
    24  C    4.305069   2.806215   2.412832   2.411824   1.392737
    25  H    4.667888   3.402359   2.144169   3.861387   1.084929
    26  H    4.658578   3.403422   3.863034   2.146270   3.390285
    27  H    5.389729   3.890919   3.395956   3.396115   2.153289
    28  C    3.162660   4.177579   4.257057   5.470985   5.565750
    29  C    2.852620   3.995657   4.210441   5.271376   5.573605
    30  C    4.100678   5.275760   5.472843   6.511242   6.806816
    31  C    5.219371   6.405641   6.513809   7.677186   7.831650
    32  C    5.415347   6.543314   6.570524   7.835844   7.852703
    33  C    4.518672   5.540322   5.541673   6.819517   6.792686
    34  H    2.739176   3.534440   3.588801   4.781808   4.835824
    35  H    4.431699   5.570406   5.835231   6.715760   7.132795
    36  H    6.171926   7.373406   7.489064   8.623451   8.795556
    37  H    5.089638   5.989801   5.924357   7.220453   7.081190
    38  S    1.805851   2.749822   3.182448   3.904914   4.501582
    39  C    6.865654   7.977059   7.951175   9.264646   9.189796
    40  H    7.480176   8.671880   8.717587   9.942592   9.991935
    41  H    7.374896   8.347057   8.139098   9.682390   9.293419
    42  H    7.098398   8.225534   8.270705   9.453781   9.499517
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.862994   0.000000
    23  H    4.285497   2.150086   0.000000
    24  C    3.393075   1.390572   3.394083   0.000000
    25  H    2.462867   3.389584   4.945815   2.152059   0.000000
    26  H    4.947856   1.084926   2.471024   2.150717   4.290153
    27  H    4.287917   2.152198   4.291517   1.084705   2.482303
    28  C    3.565547   6.543887   5.807525   6.588870   5.957681
    29  C    3.580312   6.414509   5.538936   6.546804   6.038403
    30  C    4.788754   7.667772   6.709165   7.800944   7.209345
    31  C    5.730644   8.824557   7.884843   8.897752   8.145754
    32  C    5.750377   8.940740   8.092964   8.953247   8.114290
    33  C    4.768885   7.872918   7.132009   7.866123   7.077024
    34  H    3.015356   5.780144   5.184752   5.807347   5.263610
    35  H    5.234903   7.869873   6.853857   8.057349   7.565960
    36  H    6.699815   9.780865   8.794631   9.862864   9.088786
    37  H    5.176082   8.199884   7.560074   8.143190   7.310592
    38  S    2.897011   5.038952   4.176476   5.288259   5.134969
    39  C    7.095010  10.349871   9.517685  10.321289   9.378859
    40  H    7.874566  11.079268  10.132608  11.106523  10.211021
    41  H    7.202353  10.673588  10.042220  10.503859   9.355807
    42  H    7.478779  10.548829   9.657775  10.573937   9.727453
                   26         27         28         29         30
    26  H    0.000000
    27  H    2.482398   0.000000
    28  C    7.525827   7.593735   0.000000
    29  C    7.377345   7.580949   1.393630   0.000000
    30  C    8.611908   8.822101   2.405457   1.393847   0.000000
    31  C    9.789223   9.905652   2.773812   2.412342   1.389596
    32  C    9.921928   9.940275   2.429748   2.813489   2.426438
    33  C    8.852852   8.839940   1.388767   2.408902   2.769000
    34  H    6.754195   6.793515   1.084539   2.154113   3.392224
    35  H    8.769436   9.068078   3.392331   2.154431   1.084882
    36  H   10.733816  10.865992   3.859491   3.390103   2.139676
    37  H    9.164871   9.071583   2.138420   3.387195   3.854928
    38  S    5.955944   6.329857   2.798854   1.780998   2.720727
    39  C   11.332362  11.283707   3.807719   4.318125   3.809867
    40  H   12.047509  12.090434   4.573293   4.826427   4.033861
    41  H   11.692739  11.413002   4.237188   4.814640   4.361342
    42  H   11.497718  11.536429   4.086848   4.820185   4.516271
                   31         32         33         34         35
    31  C    0.000000
    32  C    1.394701   0.000000
    33  C    2.390851   1.396486   0.000000
    34  H    3.858297   3.406718   2.145435   0.000000
    35  H    2.144383   3.402684   3.853534   4.294834   0.000000
    36  H    1.085778   2.149509   3.379694   4.943991   2.454241
    37  H    3.378824   2.149965   1.086015   2.455458   4.939393
    38  S    4.027423   4.592567   4.078207   2.967768   2.835358
    39  C    2.528036   1.504656   2.523206   4.668098   4.671430
    40  H    2.654743   2.156004   3.412037   5.519083   4.707613
    41  H    3.131835   2.152690   2.963417   5.025695   5.215494
    42  H    3.344306   2.155406   2.734389   4.791608   5.434480
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.283094   0.000000
    38  S    4.859509   4.936821   0.000000
    39  C    2.734791   2.723831   6.096990   0.000000
    40  H    2.423119   3.753438   6.565511   1.092297   0.000000
    41  H    3.303644   3.006881   6.558325   1.095313   1.767018
    42  H    3.645988   2.577427   6.585311   1.093110   1.771723
                   41         42
    41  H    0.000000
    42  H    1.763796   0.000000
 Stoichiometry    C22H16IO2S(1-)
 Framework group  C1[X(C22H16IO2S)]
 Deg. of freedom   120
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.916966   -1.060510    3.057213
      2          6           0       -3.227042   -0.644452    2.846504
      3          6           0       -3.724052   -0.546179    1.553171
      4          6           0       -2.934527   -0.853335    0.444159
      5          6           0       -1.615200   -1.229220    0.685642
      6          6           0       -1.101936   -1.354556    1.970264
      7          1           0       -1.523194   -1.154832    4.063287
      8          1           0       -3.864636   -0.406598    3.691151
      9          1           0       -4.746587   -0.233649    1.374286
     10          1           0       -0.077463   -1.668163    2.127574
     11         53           0       -0.265240   -1.635005   -0.937441
     12          6           0       -3.554202   -0.823787   -0.958083
     13          8           0       -2.946056   -1.506568   -1.819413
     14          8           0       -4.596788   -0.163200   -1.102326
     15          6           0        1.786113   -1.118888   -0.664426
     16          6           0        2.266036   -0.186667    0.171105
     17          6           0        3.747471    0.036595    0.110290
     18          6           0        4.281368    1.324235   -0.012188
     19          6           0        4.626305   -1.049995    0.145121
     20          6           0        5.653106    1.515978   -0.120016
     21          1           0        3.615954    2.180794   -0.032471
     22          6           0        6.000486   -0.857473    0.042810
     23          1           0        4.225400   -2.051017    0.260503
     24          6           0        6.519175    0.425617   -0.092587
     25          1           0        6.047473    2.521071   -0.226478
     26          1           0        6.666321   -1.713391    0.076464
     27          1           0        7.590433    0.577392   -0.169761
     28          6           0        0.148994    1.939286   -0.829333
     29          6           0        0.119934    1.657022    0.535104
     30          6           0       -0.984876    2.048679    1.289298
     31          6           0       -2.045227    2.710515    0.682168
     32          6           0       -2.040653    2.982600   -0.685728
     33          6           0       -0.926699    2.582944   -1.427048
     34          1           0        0.999993    1.639157   -1.430953
     35          1           0       -1.032079    1.818694    2.348471
     36          1           0       -2.902299    2.998241    1.283462
     37          1           0       -0.897488    2.777828   -2.495035
     38         16           0        1.464579    0.869333    1.397329
     39          6           0       -3.190101    3.695105   -1.345346
     40          1           0       -4.087872    3.657701   -0.724281
     41          1           0       -2.946957    4.749088   -1.517717
     42          1           0       -3.424842    3.250664   -2.316046
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.2624480           0.1131863           0.1011965
 Basis read from chk: "Aro_anti_DATS_NH_TS_opt.chk" (5D, 7F)
 There are   746 symmetry adapted cartesian basis functions of A   symmetry.
 There are   716 symmetry adapted basis functions of A   symmetry.
   716 basis functions,  1135 primitive gaussians,   746 cartesian basis functions
   117 alpha electrons      117 beta electrons
       nuclear repulsion energy      3360.8447618509 Hartrees.
 NAtoms=   42 NActive=   42 NUniq=   42 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     3360.8077715212 Hartrees.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   42.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : n,n-DiMethylAcetamide, Eps=  37.781000 Eps(inf)=   2.067844
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =     3360.8023577889 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   716 RedAO= T EigKep=  1.19D-06  NBF=   716
 NBsUse=   713 1.00D-06 EigRej=  8.98D-07 NBFU=   713
 Defaulting to unpruned grid for atomic number  53.
 Initial guess from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Inv3:  Mode=1 IEnd=    37935408.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.10D-14 for    733.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.94D-15 for   2461    135.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.11D-14 for   1021.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.18D-14 for   3048   2543.
 Error on total polarization charges =  0.06431
 SCF Done:  E(RwB97XD) =  -8316.25187799     A.U. after    1 cycles
            NFock=  1  Conv=0.58D-08     -V/T= 2.0006
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -3.40
 (included in total energy above)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   713
 NBasis=   716 NAE=   117 NBE=   117 NFC=     0 NFV=     0
 NROrb=    713 NOA=   117 NOB=   117 NVA=   596 NVB=   596

 **** Warning!!: The largest alpha MO coefficient is  0.13411622D+03

 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do    43 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  37.7810, EpsInf=   2.0678)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
          IDoAtm=111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  37.7810, EpsInf=   2.0678)
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
 Defaulting to unpruned grid for atomic number  53.
 CalDSu exits because no D1Ps are significant.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
          There are   129 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    126 vectors produced by pass  0 Test12= 6.97D-14 1.00D-09 XBig12= 2.42D+02 5.55D+00.
 AX will form   126 AO Fock derivatives at one time.
    126 vectors produced by pass  1 Test12= 6.97D-14 1.00D-09 XBig12= 1.97D+01 5.38D-01.
    126 vectors produced by pass  2 Test12= 6.97D-14 1.00D-09 XBig12= 6.46D-01 1.28D-01.
    126 vectors produced by pass  3 Test12= 6.97D-14 1.00D-09 XBig12= 1.01D-02 1.07D-02.
    126 vectors produced by pass  4 Test12= 6.97D-14 1.00D-09 XBig12= 1.92D-04 1.30D-03.
    126 vectors produced by pass  5 Test12= 6.97D-14 1.00D-09 XBig12= 2.16D-06 1.06D-04.
    125 vectors produced by pass  6 Test12= 6.97D-14 1.00D-09 XBig12= 1.88D-08 8.83D-06.
     91 vectors produced by pass  7 Test12= 6.97D-14 1.00D-09 XBig12= 1.59D-10 7.94D-07.
     12 vectors produced by pass  8 Test12= 6.97D-14 1.00D-09 XBig12= 1.19D-12 6.35D-08.
      3 vectors produced by pass  9 Test12= 6.97D-14 1.00D-09 XBig12= 8.54D-15 6.00D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   987 with   129 vectors.
 Isotropic polarizability for W=    0.000000      502.75 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.

 **********************************************************************

            Population analysis using the SCF Density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- **********-176.56239-165.93128-165.93003-165.92905
 Alpha  occ. eigenvalues --  -89.01720 -35.98467 -31.46601 -31.46214 -31.45926
 Alpha  occ. eigenvalues --  -23.10912 -23.10866 -23.10657 -23.10386 -23.10360
 Alpha  occ. eigenvalues --  -19.17707 -19.17216 -10.36080 -10.32760 -10.31777
 Alpha  occ. eigenvalues --  -10.31462 -10.30154 -10.29489 -10.29447 -10.29324
 Alpha  occ. eigenvalues --  -10.29288 -10.28994 -10.28835 -10.28680 -10.28653
 Alpha  occ. eigenvalues --  -10.28606 -10.28576 -10.28534 -10.28491 -10.28449
 Alpha  occ. eigenvalues --  -10.28424 -10.28218 -10.28184 -10.26781  -8.05793
 Alpha  occ. eigenvalues --   -6.49180  -6.00733  -6.00302  -5.99717  -4.89684
 Alpha  occ. eigenvalues --   -4.88814  -4.88110  -2.15089  -2.14996  -2.14337
 Alpha  occ. eigenvalues --   -2.13592  -2.13518  -1.12128  -1.03130  -0.97281
 Alpha  occ. eigenvalues --   -0.96710  -0.96437  -0.91544  -0.88007  -0.86236
 Alpha  occ. eigenvalues --   -0.85458  -0.84673  -0.84622  -0.83220  -0.81034
 Alpha  occ. eigenvalues --   -0.77337  -0.74748  -0.71175  -0.70425  -0.70138
 Alpha  occ. eigenvalues --   -0.69541  -0.68117  -0.66848  -0.63001  -0.61970
 Alpha  occ. eigenvalues --   -0.59359  -0.57584  -0.56085  -0.55571  -0.54976
 Alpha  occ. eigenvalues --   -0.54169  -0.53484  -0.52659  -0.52380  -0.51654
 Alpha  occ. eigenvalues --   -0.51000  -0.50409  -0.50396  -0.50233  -0.49761
 Alpha  occ. eigenvalues --   -0.49364  -0.48073  -0.46787  -0.46294  -0.46114
 Alpha  occ. eigenvalues --   -0.45386  -0.44652  -0.44146  -0.43523  -0.42668
 Alpha  occ. eigenvalues --   -0.42298  -0.41827  -0.41071  -0.39768  -0.39204
 Alpha  occ. eigenvalues --   -0.37393  -0.35200  -0.33730  -0.33409  -0.32996
 Alpha  occ. eigenvalues --   -0.32565  -0.32337  -0.31657  -0.30911  -0.30512
 Alpha  occ. eigenvalues --   -0.28186  -0.27127
 Alpha virt. eigenvalues --    0.01359   0.03831   0.04602   0.04825   0.05208
 Alpha virt. eigenvalues --    0.05501   0.05810   0.06473   0.06573   0.07312
 Alpha virt. eigenvalues --    0.07681   0.08264   0.08413   0.08543   0.08867
 Alpha virt. eigenvalues --    0.09638   0.09893   0.10034   0.10577   0.10665
 Alpha virt. eigenvalues --    0.11025   0.11423   0.11535   0.12329   0.12435
 Alpha virt. eigenvalues --    0.12619   0.13052   0.13218   0.13394   0.13737
 Alpha virt. eigenvalues --    0.14318   0.14813   0.15127   0.15468   0.15537
 Alpha virt. eigenvalues --    0.15970   0.16244   0.16342   0.16876   0.17187
 Alpha virt. eigenvalues --    0.17388   0.17970   0.18180   0.18641   0.18917
 Alpha virt. eigenvalues --    0.19086   0.19723   0.20010   0.20215   0.20339
 Alpha virt. eigenvalues --    0.20555   0.21181   0.21326   0.21593   0.21805
 Alpha virt. eigenvalues --    0.22169   0.22385   0.22602   0.22707   0.23055
 Alpha virt. eigenvalues --    0.23329   0.23522   0.23910   0.24085   0.24226
 Alpha virt. eigenvalues --    0.24441   0.24764   0.25170   0.25563   0.26144
 Alpha virt. eigenvalues --    0.26286   0.26602   0.26697   0.26974   0.27293
 Alpha virt. eigenvalues --    0.27375   0.27558   0.27906   0.28026   0.28125
 Alpha virt. eigenvalues --    0.28286   0.28590   0.28771   0.28943   0.29194
 Alpha virt. eigenvalues --    0.29605   0.29722   0.29873   0.30285   0.30372
 Alpha virt. eigenvalues --    0.30551   0.30872   0.31230   0.31448   0.31707
 Alpha virt. eigenvalues --    0.32202   0.32315   0.32546   0.32631   0.32818
 Alpha virt. eigenvalues --    0.33369   0.33678   0.33937   0.34273   0.34500
 Alpha virt. eigenvalues --    0.34591   0.34896   0.35245   0.35440   0.35546
 Alpha virt. eigenvalues --    0.36054   0.36315   0.36505   0.37076   0.37172
 Alpha virt. eigenvalues --    0.37491   0.38042   0.38059   0.38667   0.38783
 Alpha virt. eigenvalues --    0.39110   0.39431   0.39763   0.40505   0.40640
 Alpha virt. eigenvalues --    0.41236   0.41544   0.41965   0.42139   0.42998
 Alpha virt. eigenvalues --    0.43232   0.43608   0.43868   0.44446   0.44547
 Alpha virt. eigenvalues --    0.45108   0.45346   0.45554   0.46735   0.47072
 Alpha virt. eigenvalues --    0.47637   0.48385   0.48919   0.49705   0.50067
 Alpha virt. eigenvalues --    0.51197   0.52578   0.53345   0.54109   0.55118
 Alpha virt. eigenvalues --    0.55541   0.56739   0.56911   0.57190   0.57504
 Alpha virt. eigenvalues --    0.59498   0.60005   0.60348   0.60609   0.61197
 Alpha virt. eigenvalues --    0.62055   0.62358   0.62623   0.63236   0.63453
 Alpha virt. eigenvalues --    0.63711   0.63871   0.64371   0.64953   0.65340
 Alpha virt. eigenvalues --    0.65707   0.65976   0.66650   0.67202   0.67872
 Alpha virt. eigenvalues --    0.67990   0.69056   0.69416   0.69837   0.70200
 Alpha virt. eigenvalues --    0.70399   0.71104   0.71522   0.72299   0.72608
 Alpha virt. eigenvalues --    0.73234   0.73903   0.74525   0.75031   0.75139
 Alpha virt. eigenvalues --    0.76024   0.76141   0.76666   0.77355   0.77543
 Alpha virt. eigenvalues --    0.78298   0.78423   0.78746   0.78980   0.79241
 Alpha virt. eigenvalues --    0.79733   0.80538   0.80695   0.80877   0.81071
 Alpha virt. eigenvalues --    0.81567   0.81724   0.82328   0.82787   0.83033
 Alpha virt. eigenvalues --    0.83906   0.84009   0.84279   0.84938   0.85369
 Alpha virt. eigenvalues --    0.85582   0.86199   0.86842   0.87122   0.88007
 Alpha virt. eigenvalues --    0.88552   0.88848   0.89012   0.89992   0.90794
 Alpha virt. eigenvalues --    0.91137   0.91941   0.92103   0.92567   0.93305
 Alpha virt. eigenvalues --    0.93417   0.94001   0.94163   0.94497   0.94945
 Alpha virt. eigenvalues --    0.95878   0.96320   0.97238   0.97586   0.98037
 Alpha virt. eigenvalues --    0.98583   0.98938   0.99352   1.00136   1.00384
 Alpha virt. eigenvalues --    1.01101   1.01639   1.02221   1.02943   1.03451
 Alpha virt. eigenvalues --    1.03868   1.05946   1.06396   1.06949   1.08023
 Alpha virt. eigenvalues --    1.08301   1.09535   1.09918   1.10829   1.11489
 Alpha virt. eigenvalues --    1.11887   1.12191   1.12962   1.13427   1.14074
 Alpha virt. eigenvalues --    1.14775   1.15256   1.15635   1.16390   1.16951
 Alpha virt. eigenvalues --    1.18330   1.18935   1.19578   1.20544   1.21742
 Alpha virt. eigenvalues --    1.22038   1.22305   1.23008   1.23086   1.25186
 Alpha virt. eigenvalues --    1.25409   1.26134   1.26738   1.27966   1.28893
 Alpha virt. eigenvalues --    1.29712   1.31708   1.33387   1.33699   1.34723
 Alpha virt. eigenvalues --    1.36670   1.37856   1.38030   1.39678   1.40804
 Alpha virt. eigenvalues --    1.41604   1.43252   1.43567   1.45608   1.46265
 Alpha virt. eigenvalues --    1.47601   1.48233   1.49105   1.52443   1.52774
 Alpha virt. eigenvalues --    1.53829   1.57759   1.58822   1.59374   1.60188
 Alpha virt. eigenvalues --    1.60403   1.60743   1.61592   1.62013   1.62391
 Alpha virt. eigenvalues --    1.63209   1.63958   1.64602   1.65062   1.65263
 Alpha virt. eigenvalues --    1.65779   1.66207   1.66413   1.66986   1.67523
 Alpha virt. eigenvalues --    1.68189   1.69424   1.69757   1.70473   1.71295
 Alpha virt. eigenvalues --    1.72196   1.72915   1.73670   1.74298   1.75431
 Alpha virt. eigenvalues --    1.75778   1.76395   1.76970   1.77691   1.79478
 Alpha virt. eigenvalues --    1.79530   1.80508   1.80875   1.81933   1.82792
 Alpha virt. eigenvalues --    1.83548   1.85424   1.85739   1.86532   1.87026
 Alpha virt. eigenvalues --    1.87702   1.89649   1.90127   1.90842   1.90927
 Alpha virt. eigenvalues --    1.91689   1.91926   1.92409   1.93181   1.94100
 Alpha virt. eigenvalues --    1.95734   1.96890   1.97338   1.99101   2.01356
 Alpha virt. eigenvalues --    2.01547   2.01706   2.02412   2.02691   2.03427
 Alpha virt. eigenvalues --    2.04093   2.04285   2.04515   2.04899   2.05227
 Alpha virt. eigenvalues --    2.05974   2.07002   2.07475   2.07759   2.08568
 Alpha virt. eigenvalues --    2.09086   2.09447   2.10084   2.10574   2.11722
 Alpha virt. eigenvalues --    2.12813   2.13455   2.14764   2.15534   2.16744
 Alpha virt. eigenvalues --    2.17146   2.17732   2.17793   2.18308   2.19626
 Alpha virt. eigenvalues --    2.20834   2.21635   2.26223   2.27988   2.28733
 Alpha virt. eigenvalues --    2.29393   2.30668   2.32780   2.33808   2.34958
 Alpha virt. eigenvalues --    2.37625   2.41949   2.43054   2.43993   2.45077
 Alpha virt. eigenvalues --    2.46942   2.47762   2.48616   2.49045   2.50208
 Alpha virt. eigenvalues --    2.51092   2.52282   2.52752   2.53927   2.54227
 Alpha virt. eigenvalues --    2.55088   2.57990   2.59597   2.59931   2.61840
 Alpha virt. eigenvalues --    2.67925   2.68634   2.69562   2.70004   2.70692
 Alpha virt. eigenvalues --    2.73229   2.73882   2.74715   2.75927   2.76428
 Alpha virt. eigenvalues --    2.79627   2.80016   2.80239   2.81459   2.82693
 Alpha virt. eigenvalues --    2.83050   2.83837   2.84785   2.85487   2.86016
 Alpha virt. eigenvalues --    2.86924   2.87674   2.88725   2.88901   2.89747
 Alpha virt. eigenvalues --    2.90423   2.91056   2.91956   2.92299   2.93018
 Alpha virt. eigenvalues --    2.93689   2.93861   2.94582   2.94967   2.96221
 Alpha virt. eigenvalues --    2.96663   2.97608   2.98666   2.98793   2.99322
 Alpha virt. eigenvalues --    3.00091   3.00954   3.02513   3.03102   3.03781
 Alpha virt. eigenvalues --    3.04185   3.04525   3.05028   3.06416   3.06726
 Alpha virt. eigenvalues --    3.07839   3.08630   3.10730   3.14279   3.15466
 Alpha virt. eigenvalues --    3.15764   3.18232   3.19614   3.21388   3.22678
 Alpha virt. eigenvalues --    3.24552   3.26248   3.28412   3.29788   3.30529
 Alpha virt. eigenvalues --    3.31425   3.33858   3.34870   3.37833   3.41274
 Alpha virt. eigenvalues --    3.44512   3.46577   3.47322   3.48994   3.50193
 Alpha virt. eigenvalues --    3.52217   3.54258   3.56849   3.58237   3.60558
 Alpha virt. eigenvalues --    3.61990   3.62594   3.64758   3.67979   3.69018
 Alpha virt. eigenvalues --    3.71868   3.72564   3.73360   3.76529   3.79495
 Alpha virt. eigenvalues --    3.82056   3.88337   3.92035   3.94654   3.96130
 Alpha virt. eigenvalues --    3.96670   4.09945   4.11192   4.13857   4.13960
 Alpha virt. eigenvalues --    4.17816   4.18775   4.21035   4.22252   4.24317
 Alpha virt. eigenvalues --    4.24655   4.26146   4.26732   4.28549   4.29389
 Alpha virt. eigenvalues --    4.35907   4.38841   4.43734   4.44599   4.51988
 Alpha virt. eigenvalues --    4.77334   4.95174   4.95710   4.95932   5.23761
 Alpha virt. eigenvalues --    5.26302   5.33846   5.39167   5.79413   6.05829
 Alpha virt. eigenvalues --    6.25334   6.33381   6.42528   8.20027  17.57764
 Alpha virt. eigenvalues --   17.72201  17.76996  23.62808  23.72535  23.76120
 Alpha virt. eigenvalues --   23.80084  24.01293  24.08295  24.08890  24.09188
 Alpha virt. eigenvalues --   24.10347  24.12048  24.12601  24.14676  24.20187
 Alpha virt. eigenvalues --   24.21163  24.21436  24.23540  24.24308  24.25188
 Alpha virt. eigenvalues --   24.30433  24.33268  24.33625  24.34397  28.19816
 Alpha virt. eigenvalues --   28.58805  28.63364  28.68862  28.70097  28.71118
 Alpha virt. eigenvalues --   28.74302  28.80321  28.89080  50.14311  50.23550
 Alpha virt. eigenvalues --  128.10604 128.15560 128.21122 151.95093 189.47538
 Alpha virt. eigenvalues -- 1902.36419
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    8.041595   0.063265   0.191676  -1.668234  -0.859915  -0.318015
     2  C    0.063265   8.122195  -2.322966   0.877402  -0.307755  -0.223237
     3  C    0.191676  -2.322966  15.775664  -1.420467  -4.626315  -0.517557
     4  C   -1.668234   0.877402  -1.420467  24.464702  -8.951146  -5.428994
     5  C   -0.859915  -0.307755  -4.626315  -8.951146  25.101820  -4.820386
     6  C   -0.318015  -0.223237  -0.517557  -5.428994  -4.820386  17.443770
     7  H    0.482443  -0.018500  -0.017442   0.009796  -0.038367  -0.047173
     8  H   -0.025217   0.447187  -0.069503   0.012967   0.007330  -0.012249
     9  H   -0.000468  -0.015644   0.421921  -0.022661  -0.047329   0.003879
    10  H    0.015568  -0.003205   0.002015  -0.028905  -0.096378   0.468406
    11  I    0.046288  -0.006308   0.053828   0.524729  -0.352515  -0.085544
    12  C    0.354521  -0.353562  -0.566049  -1.591581   0.076026  -0.733021
    13  O    0.002642   0.044625  -0.128499  -0.694871   0.369228   0.320692
    14  O    0.011199   0.074491  -0.204115  -0.230097   0.181154   0.040885
    15  C    0.239988  -0.023081   0.035744  -0.472075  -0.386283   0.590753
    16  C   -0.267971   0.037922  -0.122281   0.695431  -0.635525   0.293519
    17  C   -0.255953   0.022724  -0.033693   0.551702  -0.173548  -0.120038
    18  C   -0.082739   0.006048  -0.021281   0.071951  -0.140126   0.136951
    19  C    0.012775  -0.002150   0.012091   0.020952   0.170671  -0.224148
    20  C   -0.014962   0.001063  -0.003899   0.011471  -0.003449   0.003501
    21  H    0.000308  -0.000027   0.000040  -0.000273   0.000002   0.000224
    22  C   -0.015784   0.000197  -0.001401   0.025084   0.006334  -0.011666
    23  H    0.000027  -0.000025   0.000004  -0.000115   0.000472  -0.000485
    24  C   -0.001867  -0.000092   0.000249   0.000905   0.006587  -0.007071
    25  H   -0.000000  -0.000000   0.000000  -0.000001   0.000004  -0.000006
    26  H    0.000004  -0.000000   0.000000  -0.000001  -0.000016   0.000014
    27  H    0.000000   0.000000  -0.000000  -0.000000  -0.000000   0.000001
    28  C   -0.058228   0.236153  -0.105634   1.749219  -1.593576   0.016984
    29  C   -0.685020  -0.120052   0.316997   0.939824  -0.457186  -0.567585
    30  C   -0.410224  -0.160395   0.210358   0.563493  -1.598783   1.296180
    31  C    0.162302   0.127609  -0.183427  -0.781603   1.575899  -0.749763
    32  C   -0.153056   0.245458  -0.521180   1.048023  -0.380118   0.059705
    33  C    0.360955  -0.311607   0.413862  -2.355558   1.691002   0.033786
    34  H   -0.000490   0.000165  -0.000399  -0.006377   0.005656  -0.000098
    35  H    0.002504   0.011507  -0.019672  -0.004264   0.032271  -0.017886
    36  H   -0.000378  -0.005679   0.009486  -0.005542  -0.005089   0.002279
    37  H   -0.000109   0.000077   0.000083   0.003211  -0.002202  -0.000703
    38  S    1.060033  -0.074768   0.290001  -1.839796   1.195056  -0.557784
    39  C    0.002675   0.000353  -0.055667  -0.057427   0.150788  -0.059629
    40  H   -0.000538   0.001155  -0.000436   0.003467  -0.000923   0.001209
    41  H    0.000070  -0.000142  -0.001756  -0.001646   0.002184  -0.000184
    42  H    0.000041   0.000225   0.009104   0.001423  -0.013042  -0.000878
               7          8          9         10         11         12
     1  C    0.482443  -0.025217  -0.000468   0.015568   0.046288   0.354521
     2  C   -0.018500   0.447187  -0.015644  -0.003205  -0.006308  -0.353562
     3  C   -0.017442  -0.069503   0.421921   0.002015   0.053828  -0.566049
     4  C    0.009796   0.012967  -0.022661  -0.028905   0.524729  -1.591581
     5  C   -0.038367   0.007330  -0.047329  -0.096378  -0.352515   0.076026
     6  C   -0.047173  -0.012249   0.003879   0.468406  -0.085544  -0.733021
     7  H    0.445927  -0.004685  -0.000090  -0.004881  -0.000113   0.000829
     8  H   -0.004685   0.453361  -0.004680  -0.000052   0.000036   0.004326
     9  H   -0.000090  -0.004680   0.448241   0.000015  -0.000136   0.022035
    10  H   -0.004881  -0.000052   0.000015   0.433168  -0.011096   0.004876
    11  I   -0.000113   0.000036  -0.000136  -0.011096  52.188530   0.061166
    12  C    0.000829   0.004326   0.022035   0.004876   0.061166   8.438961
    13  O    0.000015   0.000054  -0.000164   0.000014  -0.052771   0.158714
    14  O   -0.000011   0.000182   0.007129   0.000091  -0.001535   0.411861
    15  C   -0.000179   0.000024  -0.000137   0.003165  -0.031720  -0.036590
    16  C   -0.000104  -0.000129   0.000455  -0.002843  -0.049875  -0.055240
    17  C    0.000009  -0.000018   0.000014  -0.016563   0.138256  -0.004791
    18  C    0.000004  -0.000000  -0.000002  -0.003759  -0.024120  -0.002211
    19  C   -0.000099   0.000001   0.000003  -0.001266   0.019471  -0.005081
    20  C    0.000005  -0.000000   0.000000  -0.000309   0.000179   0.001509
    21  H    0.000000   0.000000  -0.000000  -0.000001  -0.000005   0.000027
    22  C   -0.000005  -0.000000   0.000000  -0.001680   0.010067  -0.000414
    23  H   -0.000000   0.000000   0.000000   0.000014  -0.000070   0.000026
    24  C   -0.000001   0.000000  -0.000000  -0.000082  -0.000901  -0.000214
    25  H   -0.000000   0.000000  -0.000000   0.000000  -0.000001  -0.000000
    26  H   -0.000000   0.000000  -0.000000  -0.000000  -0.000002  -0.000000
    27  H    0.000000  -0.000000   0.000000   0.000000   0.000000   0.000000
    28  C    0.001279  -0.000479   0.001684   0.019067  -0.032380  -0.067229
    29  C   -0.000473  -0.002005  -0.001812  -0.057758   0.156234   0.053724
    30  C   -0.003305  -0.002228   0.006495  -0.021485  -0.032197  -0.189502
    31  C   -0.000269   0.003115  -0.008022  -0.000623   0.011405  -0.107603
    32  C    0.000089  -0.000003   0.002545  -0.002857   0.027602  -0.219272
    33  C   -0.000033   0.000352  -0.001989   0.007173  -0.078318   0.382682
    34  H    0.000000   0.000000  -0.000000  -0.000006  -0.000989  -0.000214
    35  H   -0.000049   0.000075  -0.000057   0.000049   0.000233   0.001533
    36  H    0.000006   0.000006   0.000109  -0.000005  -0.000006   0.003642
    37  H   -0.000000  -0.000000  -0.000000  -0.000000  -0.000267  -0.000361
    38  S    0.001748   0.000454  -0.000683   0.073775  -0.142512   0.091636
    39  C   -0.000029  -0.000029   0.000678  -0.000057   0.014397   0.027163
    40  H   -0.000000  -0.000001  -0.000003  -0.000000  -0.000000  -0.003148
    41  H   -0.000000   0.000000   0.000001   0.000000   0.000002   0.000841
    42  H    0.000000  -0.000000  -0.000004  -0.000000   0.000017   0.004798
              13         14         15         16         17         18
     1  C    0.002642   0.011199   0.239988  -0.267971  -0.255953  -0.082739
     2  C    0.044625   0.074491  -0.023081   0.037922   0.022724   0.006048
     3  C   -0.128499  -0.204115   0.035744  -0.122281  -0.033693  -0.021281
     4  C   -0.694871  -0.230097  -0.472075   0.695431   0.551702   0.071951
     5  C    0.369228   0.181154  -0.386283  -0.635525  -0.173548  -0.140126
     6  C    0.320692   0.040885   0.590753   0.293519  -0.120038   0.136951
     7  H    0.000015  -0.000011  -0.000179  -0.000104   0.000009   0.000004
     8  H    0.000054   0.000182   0.000024  -0.000129  -0.000018  -0.000000
     9  H   -0.000164   0.007129  -0.000137   0.000455   0.000014  -0.000002
    10  H    0.000014   0.000091   0.003165  -0.002843  -0.016563  -0.003759
    11  I   -0.052771  -0.001535  -0.031720  -0.049875   0.138256  -0.024120
    12  C    0.158714   0.411861  -0.036590  -0.055240  -0.004791  -0.002211
    13  O    8.533571  -0.136231   0.024890  -0.004095  -0.003012   0.001811
    14  O   -0.136231   8.274629   0.001575   0.001251  -0.000080  -0.000027
    15  C    0.024890   0.001575  11.501486  -1.173286  -1.937652  -0.689564
    16  C   -0.004095   0.001251  -1.173286  15.820325  -6.347332   1.906423
    17  C   -0.003012  -0.000080  -1.937652  -6.347332  16.710991  -2.146238
    18  C    0.001811  -0.000027  -0.689564   1.906423  -2.146238  16.777923
    19  C   -0.001400   0.000048   0.643612  -1.604637  -1.276913  -4.428395
    20  C    0.000091  -0.000005  -0.265329  -0.659812   0.682425  -4.583613
    21  H   -0.000000  -0.000000   0.001803   0.055635  -0.071878   0.443140
    22  C   -0.000036   0.000003  -0.045302  -1.467753   1.482140  -1.023204
    23  H   -0.000000  -0.000000   0.011364   0.066827  -0.013523   0.021222
    24  C    0.000002  -0.000000  -0.045924  -0.503047  -0.931180   0.515841
    25  H   -0.000000   0.000000   0.000309   0.010397   0.014163  -0.030040
    26  H   -0.000000   0.000000   0.000009   0.009582   0.016540   0.017331
    27  H    0.000000   0.000000   0.000062   0.005216   0.028961  -0.044312
    28  C   -0.052129   0.019445  -0.182972  -1.418726   1.510315  -1.079488
    29  C    0.027361  -0.017375  -0.516454   0.426268   1.753600   1.548962
    30  C    0.018185   0.007015  -0.176198   1.496803  -0.882431   0.869391
    31  C   -0.018539   0.024298  -0.172647  -0.462012   0.196821  -0.121955
    32  C   -0.017559   0.047925  -0.119111   0.029154   0.254068   0.022787
    33  C    0.043824  -0.069269   0.316733  -0.474067  -0.928309  -0.412556
    34  H    0.000207  -0.000010  -0.001350   0.034080  -0.014750   0.007360
    35  H   -0.000029   0.000035   0.007870   0.000551  -0.000943  -0.001848
    36  H    0.000004  -0.000649   0.000020   0.000639  -0.000455   0.000198
    37  H   -0.000079  -0.000016   0.000419  -0.000006   0.000744   0.000014
    38  S   -0.010022  -0.005268  -0.342412   0.493819  -3.559715  -1.143995
    39  C    0.003363   0.007841  -0.008881  -0.002967   0.012564  -0.003635
    40  H   -0.000010  -0.000848  -0.000013  -0.000044   0.000051  -0.000009
    41  H    0.000004  -0.000000   0.000054  -0.000288  -0.000006  -0.000008
    42  H   -0.000111  -0.001148  -0.000061   0.000618  -0.000112   0.000057
              19         20         21         22         23         24
     1  C    0.012775  -0.014962   0.000308  -0.015784   0.000027  -0.001867
     2  C   -0.002150   0.001063  -0.000027   0.000197  -0.000025  -0.000092
     3  C    0.012091  -0.003899   0.000040  -0.001401   0.000004   0.000249
     4  C    0.020952   0.011471  -0.000273   0.025084  -0.000115   0.000905
     5  C    0.170671  -0.003449   0.000002   0.006334   0.000472   0.006587
     6  C   -0.224148   0.003501   0.000224  -0.011666  -0.000485  -0.007071
     7  H   -0.000099   0.000005   0.000000  -0.000005  -0.000000  -0.000001
     8  H    0.000001  -0.000000   0.000000  -0.000000   0.000000   0.000000
     9  H    0.000003   0.000000  -0.000000   0.000000   0.000000  -0.000000
    10  H   -0.001266  -0.000309  -0.000001  -0.001680   0.000014  -0.000082
    11  I    0.019471   0.000179  -0.000005   0.010067  -0.000070  -0.000901
    12  C   -0.005081   0.001509   0.000027  -0.000414   0.000026  -0.000214
    13  O   -0.001400   0.000091  -0.000000  -0.000036  -0.000000   0.000002
    14  O    0.000048  -0.000005  -0.000000   0.000003  -0.000000  -0.000000
    15  C    0.643612  -0.265329   0.001803  -0.045302   0.011364  -0.045924
    16  C   -1.604637  -0.659812   0.055635  -1.467753   0.066827  -0.503047
    17  C   -1.276913   0.682425  -0.071878   1.482140  -0.013523  -0.931180
    18  C   -4.428395  -4.583613   0.443140  -1.023204   0.021222   0.515841
    19  C   16.330428  -1.953873  -0.001209  -2.427219   0.333811   0.393653
    20  C   -1.953873  12.212099  -0.094413   1.491124  -0.015945   0.029194
    21  H   -0.001209  -0.094413   0.445707  -0.008434  -0.000046  -0.000165
    22  C   -2.427219   1.491124  -0.008434   8.255176  -0.035673   0.262861
    23  H    0.333811  -0.015945  -0.000046  -0.035673   0.456133  -0.006149
    24  C    0.393653   0.029194  -0.000165   0.262861  -0.006149   6.168269
    25  H   -0.003238   0.405666  -0.004725  -0.010253   0.000033  -0.025659
    26  H   -0.053843  -0.023910   0.000034   0.410000  -0.004787  -0.014676
    27  H   -0.050859   0.005329  -0.000146   0.008596  -0.000097   0.410680
    28  C    0.690122  -0.646107   0.010555  -0.175361  -0.000537  -0.033107
    29  C   -0.152013   0.710806  -0.021424   0.323399  -0.000509   0.126317
    30  C   -0.452835   0.290729  -0.001809   0.042434  -0.000069   0.000999
    31  C    0.056378  -0.003096   0.000938  -0.002262  -0.000066   0.001875
    32  C    0.024484  -0.003989   0.000834   0.003835  -0.000027   0.001390
    33  C    0.096503  -0.258881   0.012914  -0.072238   0.000150  -0.003537
    34  H    0.002578   0.011862  -0.000785   0.000883  -0.000005   0.000517
    35  H    0.000073  -0.000062  -0.000006  -0.000003   0.000000  -0.000029
    36  H   -0.000037   0.000011  -0.000000   0.000000   0.000000  -0.000000
    37  H   -0.000058   0.000208   0.000002   0.000002   0.000000  -0.000010
    38  S    0.155985  -0.791904   0.024970  -0.698761  -0.000117  -0.122632
    39  C    0.004337   0.000061   0.000177  -0.000090  -0.000001   0.000215
    40  H   -0.000000  -0.000000  -0.000000  -0.000000   0.000000  -0.000000
    41  H   -0.000001   0.000007   0.000000  -0.000000   0.000000   0.000000
    42  H   -0.000004   0.000002   0.000000   0.000000   0.000000  -0.000000
              25         26         27         28         29         30
     1  C   -0.000000   0.000004   0.000000  -0.058228  -0.685020  -0.410224
     2  C   -0.000000  -0.000000   0.000000   0.236153  -0.120052  -0.160395
     3  C    0.000000   0.000000  -0.000000  -0.105634   0.316997   0.210358
     4  C   -0.000001  -0.000001  -0.000000   1.749219   0.939824   0.563493
     5  C    0.000004  -0.000016  -0.000000  -1.593576  -0.457186  -1.598783
     6  C   -0.000006   0.000014   0.000001   0.016984  -0.567585   1.296180
     7  H   -0.000000  -0.000000   0.000000   0.001279  -0.000473  -0.003305
     8  H    0.000000   0.000000  -0.000000  -0.000479  -0.002005  -0.002228
     9  H   -0.000000  -0.000000   0.000000   0.001684  -0.001812   0.006495
    10  H    0.000000  -0.000000   0.000000   0.019067  -0.057758  -0.021485
    11  I   -0.000001  -0.000002   0.000000  -0.032380   0.156234  -0.032197
    12  C   -0.000000  -0.000000   0.000000  -0.067229   0.053724  -0.189502
    13  O   -0.000000  -0.000000   0.000000  -0.052129   0.027361   0.018185
    14  O    0.000000   0.000000   0.000000   0.019445  -0.017375   0.007015
    15  C    0.000309   0.000009   0.000062  -0.182972  -0.516454  -0.176198
    16  C    0.010397   0.009582   0.005216  -1.418726   0.426268   1.496803
    17  C    0.014163   0.016540   0.028961   1.510315   1.753600  -0.882431
    18  C   -0.030040   0.017331  -0.044312  -1.079488   1.548962   0.869391
    19  C   -0.003238  -0.053843  -0.050859   0.690122  -0.152013  -0.452835
    20  C    0.405666  -0.023910   0.005329  -0.646107   0.710806   0.290729
    21  H   -0.004725   0.000034  -0.000146   0.010555  -0.021424  -0.001809
    22  C   -0.010253   0.410000   0.008596  -0.175361   0.323399   0.042434
    23  H    0.000033  -0.004787  -0.000097  -0.000537  -0.000509  -0.000069
    24  C   -0.025659  -0.014676   0.410680  -0.033107   0.126317   0.000999
    25  H    0.460282  -0.000084  -0.004872   0.000670  -0.000581  -0.000124
    26  H   -0.000084   0.459380  -0.004902   0.000237  -0.000347  -0.000021
    27  H   -0.004872  -0.004902   0.458383  -0.000139   0.000074   0.000025
    28  C    0.000670   0.000237  -0.000139  15.909334  -4.335217  -2.960626
    29  C   -0.000581  -0.000347   0.000074  -4.335217  23.539617   1.595128
    30  C   -0.000124  -0.000021   0.000025  -2.960626   1.595128  10.847883
    31  C   -0.000021  -0.000001  -0.000000   0.048691  -1.565972  -1.314628
    32  C   -0.000009  -0.000000  -0.000001   1.015074  -0.903718  -0.415791
    33  C    0.000313   0.000024  -0.000008  -3.999918  -3.963451  -1.290381
    34  H   -0.000001  -0.000000   0.000000   0.367295   0.040262   0.031216
    35  H    0.000000   0.000000  -0.000000  -0.032064  -0.093543   0.438327
    36  H   -0.000000  -0.000000   0.000000  -0.011706   0.011039  -0.054827
    37  H   -0.000000  -0.000000  -0.000000  -0.011442   0.049467  -0.005319
    38  S    0.000266   0.000461  -0.000369   2.024635 -12.725203  -1.633588
    39  C    0.000000  -0.000000  -0.000000  -0.195826  -0.217010   0.020025
    40  H    0.000000  -0.000000  -0.000000   0.010115   0.001541   0.035758
    41  H   -0.000000  -0.000000   0.000000  -0.024428  -0.015040  -0.012939
    42  H    0.000000  -0.000000   0.000000   0.037463   0.020442  -0.000245
              31         32         33         34         35         36
     1  C    0.162302  -0.153056   0.360955  -0.000490   0.002504  -0.000378
     2  C    0.127609   0.245458  -0.311607   0.000165   0.011507  -0.005679
     3  C   -0.183427  -0.521180   0.413862  -0.000399  -0.019672   0.009486
     4  C   -0.781603   1.048023  -2.355558  -0.006377  -0.004264  -0.005542
     5  C    1.575899  -0.380118   1.691002   0.005656   0.032271  -0.005089
     6  C   -0.749763   0.059705   0.033786  -0.000098  -0.017886   0.002279
     7  H   -0.000269   0.000089  -0.000033   0.000000  -0.000049   0.000006
     8  H    0.003115  -0.000003   0.000352   0.000000   0.000075   0.000006
     9  H   -0.008022   0.002545  -0.001989  -0.000000  -0.000057   0.000109
    10  H   -0.000623  -0.002857   0.007173  -0.000006   0.000049  -0.000005
    11  I    0.011405   0.027602  -0.078318  -0.000989   0.000233  -0.000006
    12  C   -0.107603  -0.219272   0.382682  -0.000214   0.001533   0.003642
    13  O   -0.018539  -0.017559   0.043824   0.000207  -0.000029   0.000004
    14  O    0.024298   0.047925  -0.069269  -0.000010   0.000035  -0.000649
    15  C   -0.172647  -0.119111   0.316733  -0.001350   0.007870   0.000020
    16  C   -0.462012   0.029154  -0.474067   0.034080   0.000551   0.000639
    17  C    0.196821   0.254068  -0.928309  -0.014750  -0.000943  -0.000455
    18  C   -0.121955   0.022787  -0.412556   0.007360  -0.001848   0.000198
    19  C    0.056378   0.024484   0.096503   0.002578   0.000073  -0.000037
    20  C   -0.003096  -0.003989  -0.258881   0.011862  -0.000062   0.000011
    21  H    0.000938   0.000834   0.012914  -0.000785  -0.000006  -0.000000
    22  C   -0.002262   0.003835  -0.072238   0.000883  -0.000003   0.000000
    23  H   -0.000066  -0.000027   0.000150  -0.000005   0.000000   0.000000
    24  C    0.001875   0.001390  -0.003537   0.000517  -0.000029  -0.000000
    25  H   -0.000021  -0.000009   0.000313  -0.000001   0.000000  -0.000000
    26  H   -0.000001  -0.000000   0.000024  -0.000000   0.000000  -0.000000
    27  H   -0.000000  -0.000001  -0.000008   0.000000  -0.000000   0.000000
    28  C    0.048691   1.015074  -3.999918   0.367295  -0.032064  -0.011706
    29  C   -1.565972  -0.903718  -3.963451   0.040262  -0.093543   0.011039
    30  C   -1.314628  -0.415791  -1.290381   0.031216   0.438327  -0.054827
    31  C   10.965962  -0.513793  -1.796682   0.009922   0.022480   0.439627
    32  C   -0.513793  11.775703  -2.377672  -0.032089  -0.006195  -0.022231
    33  C   -1.796682  -2.377672  17.495618  -0.098005  -0.016203   0.021495
    34  H    0.009922  -0.032089  -0.098005   0.434806   0.000007   0.000015
    35  H    0.022480  -0.006195  -0.016203   0.000007   0.442786  -0.005852
    36  H    0.439627  -0.022231   0.021495   0.000015  -0.005852   0.452589
    37  H   -0.010635  -0.055383   0.403246  -0.004970   0.000020  -0.000113
    38  S    0.917687  -1.029991   3.395221  -0.011160   0.043928   0.005005
    39  C    0.017261  -2.149804   0.368366  -0.000471  -0.005684  -0.016626
    40  H    0.156312  -0.181985  -0.085322   0.000007   0.000005   0.000529
    41  H    0.022838   0.041721  -0.066738   0.000011   0.000011  -0.000259
    42  H   -0.131080  -0.086786   0.173768   0.000006  -0.000004   0.000549
              37         38         39         40         41         42
     1  C   -0.000109   1.060033   0.002675  -0.000538   0.000070   0.000041
     2  C    0.000077  -0.074768   0.000353   0.001155  -0.000142   0.000225
     3  C    0.000083   0.290001  -0.055667  -0.000436  -0.001756   0.009104
     4  C    0.003211  -1.839796  -0.057427   0.003467  -0.001646   0.001423
     5  C   -0.002202   1.195056   0.150788  -0.000923   0.002184  -0.013042
     6  C   -0.000703  -0.557784  -0.059629   0.001209  -0.000184  -0.000878
     7  H   -0.000000   0.001748  -0.000029  -0.000000  -0.000000   0.000000
     8  H   -0.000000   0.000454  -0.000029  -0.000001   0.000000  -0.000000
     9  H   -0.000000  -0.000683   0.000678  -0.000003   0.000001  -0.000004
    10  H   -0.000000   0.073775  -0.000057  -0.000000   0.000000  -0.000000
    11  I   -0.000267  -0.142512   0.014397  -0.000000   0.000002   0.000017
    12  C   -0.000361   0.091636   0.027163  -0.003148   0.000841   0.004798
    13  O   -0.000079  -0.010022   0.003363  -0.000010   0.000004  -0.000111
    14  O   -0.000016  -0.005268   0.007841  -0.000848  -0.000000  -0.001148
    15  C    0.000419  -0.342412  -0.008881  -0.000013   0.000054  -0.000061
    16  C   -0.000006   0.493819  -0.002967  -0.000044  -0.000288   0.000618
    17  C    0.000744  -3.559715   0.012564   0.000051  -0.000006  -0.000112
    18  C    0.000014  -1.143995  -0.003635  -0.000009  -0.000008   0.000057
    19  C   -0.000058   0.155985   0.004337  -0.000000  -0.000001  -0.000004
    20  C    0.000208  -0.791904   0.000061  -0.000000   0.000007   0.000002
    21  H    0.000002   0.024970   0.000177  -0.000000   0.000000   0.000000
    22  C    0.000002  -0.698761  -0.000090  -0.000000  -0.000000   0.000000
    23  H    0.000000  -0.000117  -0.000001   0.000000   0.000000   0.000000
    24  C   -0.000010  -0.122632   0.000215  -0.000000   0.000000  -0.000000
    25  H   -0.000000   0.000266   0.000000   0.000000  -0.000000   0.000000
    26  H   -0.000000   0.000461  -0.000000  -0.000000  -0.000000  -0.000000
    27  H   -0.000000  -0.000369  -0.000000  -0.000000   0.000000   0.000000
    28  C   -0.011442   2.024635  -0.195826   0.010115  -0.024428   0.037463
    29  C    0.049467 -12.725203  -0.217010   0.001541  -0.015040   0.020442
    30  C   -0.005319  -1.633588   0.020025   0.035758  -0.012939  -0.000245
    31  C   -0.010635   0.917687   0.017261   0.156312   0.022838  -0.131080
    32  C   -0.055383  -1.029991  -2.149804  -0.181985   0.041721  -0.086786
    33  C    0.403246   3.395221   0.368366  -0.085322  -0.066738   0.173768
    34  H   -0.004970  -0.011160  -0.000471   0.000007   0.000011   0.000006
    35  H    0.000020   0.043928  -0.005684   0.000005   0.000011  -0.000004
    36  H   -0.000113   0.005005  -0.016626   0.000529  -0.000259   0.000549
    37  H    0.458783   0.002535  -0.008765   0.000258   0.000144  -0.000070
    38  S    0.002535  31.586196  -0.298907  -0.000163   0.000069  -0.000310
    39  C   -0.008765  -0.298907   7.757027   0.435781   0.430278   0.358650
    40  H    0.000258  -0.000163   0.435781   0.497323  -0.022979  -0.024381
    41  H    0.000144   0.000069   0.430278  -0.022979   0.467140  -0.028237
    42  H   -0.000070  -0.000310   0.358650  -0.024381  -0.028237   0.495849
 Mulliken charges:
               1
     1  C   -0.231709
     2  C   -0.370624
     3  C   -0.799483
     4  C   -0.014115
     5  C    0.917487
     6  C   -0.208637
     7  H    0.193659
     8  H    0.191809
     9  H    0.188678
    10  H    0.226418
    11  I    0.650940
    12  C   -0.164811
    13  O   -0.429740
    14  O   -0.444371
    15  C   -0.752662
    16  C   -0.132873
    17  C    1.343048
    18  C   -0.364286
    19  C   -0.328698
    20  C   -0.533782
    21  H    0.208038
    22  C   -0.324598
    23  H    0.188161
    24  C   -0.223209
    25  H    0.187512
    26  H    0.188977
    27  H    0.188378
    28  C   -0.651017
    29  C    0.778689
    30  C   -0.150494
    31  C   -0.816721
    32  C    0.592226
    33  C   -0.557242
    34  H    0.225312
    35  H    0.200130
    36  H    0.182206
    37  H    0.181294
    38  S   -0.373420
    39  C   -0.530497
    40  H    0.177290
    41  H    0.209275
    42  H    0.183460
 Sum of Mulliken charges =  -1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.038050
     2  C   -0.178815
     3  C   -0.610805
     4  C   -0.014115
     5  C    0.917487
     6  C    0.017781
    11  I    0.650940
    12  C   -0.164811
    13  O   -0.429740
    14  O   -0.444371
    15  C   -0.752662
    16  C   -0.132873
    17  C    1.343048
    18  C   -0.156248
    19  C   -0.140536
    20  C   -0.346270
    22  C   -0.135621
    24  C   -0.034831
    28  C   -0.425705
    29  C    0.778689
    30  C    0.049636
    31  C   -0.634515
    32  C    0.592226
    33  C   -0.375948
    38  S   -0.373420
    39  C    0.039529
 APT charges:
               1
     1  C   -0.026624
     2  C   -0.052185
     3  C   -0.107593
     4  C   -0.351320
     5  C    0.028695
     6  C   -0.241221
     7  H    0.048970
     8  H    0.054384
     9  H    0.076679
    10  H    0.103484
    11  I    0.775960
    12  C    1.787723
    13  O   -1.398562
    14  O   -1.302260
    15  C   -0.267606
    16  C    0.119018
    17  C    0.112803
    18  C   -0.144633
    19  C   -0.143633
    20  C   -0.059857
    21  H    0.080887
    22  C   -0.045739
    23  H    0.078875
    24  C   -0.123290
    25  H    0.047115
    26  H    0.048775
    27  H    0.056043
    28  C   -0.145253
    29  C    0.148658
    30  C   -0.124073
    31  C   -0.076486
    32  C    0.098822
    33  C   -0.066874
    34  H    0.088615
    35  H    0.079921
    36  H    0.049241
    37  H    0.048247
    38  S   -0.242470
    39  C    0.043447
    40  H   -0.012949
    41  H   -0.028151
    42  H   -0.015584
 Sum of APT charges =  -1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.022346
     2  C    0.002200
     3  C   -0.030914
     4  C   -0.351320
     5  C    0.028695
     6  C   -0.137737
    11  I    0.775960
    12  C    1.787723
    13  O   -1.398562
    14  O   -1.302260
    15  C   -0.267606
    16  C    0.119018
    17  C    0.112803
    18  C   -0.063746
    19  C   -0.064758
    20  C   -0.012742
    22  C    0.003036
    24  C   -0.067247
    28  C   -0.056638
    29  C    0.148658
    30  C   -0.044152
    31  C   -0.027246
    32  C    0.098822
    33  C   -0.018627
    38  S   -0.242470
    39  C   -0.013236
 Electronic spatial extent (au):  <R**2>=          11228.0575
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              8.6716    Y=              4.1522    Z=              7.5980  Tot=             12.2543
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -241.0497   YY=           -185.9806   ZZ=           -189.7535
   XY=            -11.2327   XZ=            -27.3628   YZ=            -13.6879
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -35.4551   YY=             19.6140   ZZ=             15.8411
   XY=            -11.2327   XZ=            -27.3628   YZ=            -13.6879
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            270.4804  YYY=            -58.2007  ZZZ=              3.3147  XYY=              5.1839
  XXY=             34.8249  XXZ=            100.9962  XZZ=            -22.3087  YZZ=             -6.1492
  YYZ=            -20.9998  XYZ=              4.9951
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -10684.2602 YYYY=          -3154.3665 ZZZZ=          -1864.3282 XXXY=            -98.5454
 XXXZ=           -501.4457 YYYX=            -56.0606 YYYZ=             22.8491 ZZZX=           -124.5204
 ZZZY=              0.1569 XXYY=          -2136.2790 XXZZ=          -2298.6037 YYZZ=           -866.7551
 XXYZ=            -75.8197 YYXZ=             17.2299 ZZXY=            -65.8807
 N-N= 3.360802357789D+03 E-N=-2.644723809923D+04  KE= 8.311028614173D+03
  Exact polarizability: 647.762 -37.583 412.410 -22.271   8.291 448.076
 Approx polarizability: 450.101 -31.846 316.571  -9.128   8.534 351.754
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Defaulting to unpruned grid for atomic number  53.
 Full mass-weighted force constant matrix:
 Low frequencies ---   -2.9984   -0.0116   -0.0085    0.0064    5.8171    9.3114
 Low frequencies ---   14.4683   22.9833   38.2845
 Diagonal vibrational polarizability:
      230.2995385     291.3416994     408.9025393
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     13.7227                22.8070                38.2170
 Red. masses --      6.3135                 5.7217                 4.7694
 Frc consts  --      0.0007                 0.0018                 0.0041
 IR Inten    --      3.0152                 1.1261                 0.8801
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.11  -0.15   0.05     0.08   0.09  -0.03     0.06  -0.05  -0.01
     2   6     0.09  -0.17   0.11     0.06   0.05  -0.01     0.07   0.00   0.01
     3   6     0.04  -0.12   0.14     0.03   0.00   0.00     0.06   0.04   0.02
     4   6     0.01  -0.05   0.09     0.01  -0.00  -0.01     0.04   0.03   0.00
     5   6     0.03  -0.03   0.03     0.03   0.05  -0.03     0.02  -0.03  -0.01
     6   6     0.08  -0.08   0.00     0.06   0.09  -0.04     0.03  -0.06  -0.02
     7   1     0.15  -0.19   0.03     0.10   0.12  -0.03     0.07  -0.07  -0.01
     8   1     0.12  -0.23   0.15     0.07   0.05   0.00     0.09   0.02   0.02
     9   1     0.03  -0.14   0.19     0.01  -0.03   0.02     0.07   0.08   0.03
    10   1     0.09  -0.06  -0.05     0.07   0.12  -0.05     0.02  -0.11  -0.04
    11  53    -0.02   0.06  -0.03     0.01   0.05  -0.04     0.00  -0.05  -0.02
    12   6    -0.03   0.03   0.12    -0.02  -0.06   0.01     0.02   0.08   0.01
    13   8    -0.04   0.10   0.05     0.01  -0.03   0.00    -0.00   0.09  -0.02
    14   8    -0.06   0.01   0.20    -0.06  -0.13   0.02     0.03   0.10   0.04
    15   6    -0.01   0.01  -0.01     0.00   0.02  -0.02     0.01  -0.05  -0.01
    16   6    -0.01   0.00   0.00     0.01   0.03  -0.03    -0.02  -0.03  -0.02
    17   6    -0.01  -0.01   0.03     0.02  -0.03   0.01    -0.03  -0.00  -0.00
    18   6     0.01  -0.02   0.05     0.08  -0.06  -0.04    -0.07   0.00  -0.19
    19   6    -0.02  -0.02   0.05    -0.02  -0.06   0.12     0.01   0.04   0.21
    20   6     0.01  -0.03   0.08     0.09  -0.12   0.01    -0.08   0.04  -0.16
    21   1     0.01  -0.01   0.04     0.11  -0.03  -0.13    -0.11  -0.03  -0.35
    22   6    -0.02  -0.03   0.08    -0.01  -0.12   0.18     0.01   0.08   0.25
    23   1    -0.03  -0.02   0.04    -0.07  -0.04   0.17     0.04   0.04   0.34
    24   6    -0.00  -0.04   0.10     0.05  -0.15   0.12    -0.04   0.07   0.06
    25   1     0.02  -0.03   0.09     0.14  -0.14  -0.04    -0.11   0.04  -0.31
    26   1    -0.03  -0.04   0.10    -0.05  -0.15   0.26     0.04   0.11   0.42
    27   1     0.00  -0.05   0.12     0.06  -0.20   0.16    -0.04   0.10   0.09
    28   6     0.07   0.06  -0.05    -0.10  -0.02  -0.02    -0.05  -0.04  -0.02
    29   6    -0.01   0.01  -0.06    -0.01   0.03  -0.01    -0.03  -0.02  -0.01
    30   6    -0.06  -0.05  -0.11     0.02   0.04   0.04     0.00   0.02   0.01
    31   6    -0.05  -0.05  -0.16    -0.03  -0.01   0.07     0.02   0.06   0.03
    32   6     0.03  -0.01  -0.15    -0.12  -0.07   0.06    -0.00   0.06   0.03
    33   6     0.09   0.05  -0.09    -0.15  -0.07   0.01    -0.03   0.00   0.00
    34   1     0.11   0.10  -0.01    -0.12  -0.02  -0.06    -0.07  -0.07  -0.03
    35   1    -0.12  -0.09  -0.13     0.09   0.08   0.05     0.02   0.03   0.01
    36   1    -0.09  -0.10  -0.20     0.00  -0.00   0.11     0.04   0.10   0.04
    37   1     0.14   0.09  -0.09    -0.22  -0.11   0.00    -0.05  -0.01   0.00
    38  16    -0.03   0.02  -0.02     0.05   0.10  -0.06    -0.03  -0.03  -0.02
    39   6     0.04  -0.03  -0.20    -0.17  -0.12   0.10     0.02   0.11   0.05
    40   1     0.05   0.07  -0.18    -0.16  -0.21   0.11     0.02   0.13   0.05
    41   1     0.08  -0.06  -0.31    -0.25  -0.09   0.15     0.06   0.11   0.07
    42   1     0.01  -0.12  -0.15    -0.15  -0.09   0.09    -0.00   0.14   0.04
                      4                      5                      6
                      A                      A                      A
 Frequencies --     42.4641                50.6425                61.9739
 Red. masses --      5.3584                 6.2719                 1.1238
 Frc consts  --      0.0057                 0.0095                 0.0025
 IR Inten    --      0.2685                 6.6431                 0.6870
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.12   0.06  -0.00     0.02   0.00  -0.01    -0.01  -0.02   0.01
     2   6     0.13   0.10   0.02     0.03   0.06  -0.00    -0.01  -0.03   0.01
     3   6     0.09   0.08   0.04     0.04   0.10   0.00    -0.01  -0.02   0.01
     4   6     0.05   0.02   0.02     0.02   0.09  -0.01    -0.00  -0.01   0.01
     5   6     0.05  -0.01  -0.00     0.00   0.02  -0.02    -0.00  -0.00   0.01
     6   6     0.08   0.00  -0.02    -0.00  -0.02  -0.02    -0.00  -0.01   0.01
     7   1     0.14   0.07  -0.01     0.02  -0.03  -0.01    -0.01  -0.03   0.01
     8   1     0.16   0.15   0.04     0.05   0.08   0.00    -0.02  -0.04   0.01
     9   1     0.10   0.11   0.06     0.05   0.14   0.00    -0.01  -0.02   0.00
    10   1     0.07  -0.03  -0.03    -0.02  -0.08  -0.02    -0.00  -0.00   0.01
    11  53    -0.00  -0.06  -0.03     0.02  -0.02   0.00     0.00  -0.00   0.01
    12   6     0.01  -0.02   0.04     0.01   0.17  -0.01     0.01   0.00   0.00
    13   8    -0.05  -0.09   0.06     0.10   0.38  -0.10    -0.01  -0.02   0.01
    14   8     0.04   0.03   0.04    -0.09   0.04   0.09     0.03   0.04  -0.01
    15   6    -0.01   0.00  -0.07     0.01  -0.05   0.05     0.00   0.01  -0.01
    16   6    -0.03   0.00  -0.06     0.00  -0.03   0.04     0.00   0.01  -0.01
    17   6    -0.03   0.01  -0.01     0.00  -0.01   0.03     0.00   0.00  -0.01
    18   6    -0.01   0.02   0.18    -0.02   0.00   0.09     0.01   0.00  -0.00
    19   6    -0.03   0.00  -0.13     0.02   0.00  -0.06    -0.00  -0.00  -0.00
    20   6    -0.01   0.03   0.27    -0.02   0.03   0.07     0.01  -0.01   0.00
    21   1    -0.00   0.03   0.27    -0.03  -0.00   0.16     0.01   0.00  -0.01
    22   6    -0.03   0.01  -0.05     0.01   0.02  -0.09    -0.00  -0.01   0.00
    23   1    -0.04  -0.01  -0.27     0.04  -0.01  -0.11    -0.01   0.00  -0.01
    24   6    -0.01   0.03   0.16    -0.01   0.04  -0.03     0.01  -0.01   0.01
    25   1     0.00   0.05   0.43    -0.04   0.04   0.12     0.02  -0.01   0.01
    26   1    -0.03   0.00  -0.14     0.02   0.03  -0.16    -0.00  -0.01   0.01
    27   1    -0.01   0.03   0.23    -0.01   0.06  -0.05     0.01  -0.01   0.01
    28   6    -0.08  -0.04  -0.05    -0.05  -0.13  -0.01    -0.00   0.01  -0.01
    29   6    -0.05  -0.00  -0.05    -0.01  -0.04   0.01    -0.00   0.01  -0.02
    30   6    -0.00   0.07  -0.02     0.01   0.03   0.01    -0.01  -0.00  -0.02
    31   6     0.01   0.10   0.01    -0.00  -0.02  -0.00    -0.01  -0.01  -0.01
    32   6    -0.03   0.08   0.00    -0.05  -0.13  -0.03    -0.00   0.00  -0.01
    33   6    -0.07   0.00  -0.03    -0.07  -0.19  -0.03    -0.01   0.01  -0.01
    34   1    -0.12  -0.09  -0.08    -0.07  -0.18  -0.02    -0.00   0.01  -0.02
    35   1     0.03   0.09  -0.01     0.05   0.11   0.03    -0.01  -0.01  -0.02
    36   1     0.05   0.16   0.03     0.01   0.02  -0.00    -0.01  -0.02  -0.01
    37   1    -0.10  -0.02  -0.03    -0.11  -0.27  -0.05    -0.01   0.01  -0.01
    38  16    -0.06  -0.03  -0.06    -0.01  -0.02   0.02     0.00   0.01  -0.01
    39   6    -0.01   0.13   0.03    -0.08  -0.19  -0.04    -0.00   0.02   0.01
    40   1     0.00   0.17   0.06    -0.14  -0.41  -0.14    -0.15  -0.45  -0.23
    41   1     0.03   0.12   0.03    -0.21  -0.13   0.15    -0.21   0.16   0.55
    42   1    -0.06   0.14   0.04     0.08  -0.07  -0.13     0.34   0.40  -0.25
                      7                      8                      9
                      A                      A                      A
 Frequencies --     67.7099                78.1944                90.6629
 Red. masses --      5.5813                 6.5065                 4.0992
 Frc consts  --      0.0151                 0.0234                 0.0199
 IR Inten    --      4.4119                11.2708                 0.4566
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.13   0.02    -0.10  -0.00   0.02    -0.04  -0.08   0.01
     2   6    -0.09  -0.16  -0.00    -0.10  -0.01   0.01    -0.06  -0.15   0.01
     3   6    -0.04  -0.10  -0.01    -0.08   0.00  -0.00    -0.05  -0.12   0.01
     4   6     0.00  -0.02  -0.00    -0.07   0.02   0.01    -0.02  -0.03   0.01
     5   6    -0.00  -0.02   0.02    -0.07   0.02   0.02    -0.01   0.02   0.01
     6   6    -0.04  -0.06   0.04    -0.09   0.01   0.03    -0.01   0.01   0.01
     7   1    -0.11  -0.17   0.03    -0.12  -0.01   0.02    -0.05  -0.10   0.01
     8   1    -0.13  -0.23  -0.01    -0.12  -0.02  -0.00    -0.09  -0.23   0.02
     9   1    -0.04  -0.10  -0.03    -0.08   0.00  -0.01    -0.07  -0.17   0.01
    10   1    -0.04  -0.05   0.05    -0.09   0.02   0.04     0.00   0.06   0.01
    11  53     0.04  -0.04   0.06    -0.04  -0.00   0.03    -0.01   0.04  -0.00
    12   6     0.05   0.08  -0.02    -0.07   0.04   0.01    -0.01  -0.04   0.01
    13   8     0.06   0.12  -0.05    -0.10   0.03  -0.00    -0.00  -0.04   0.02
    14   8     0.06   0.10  -0.01    -0.06   0.06   0.02    -0.01  -0.04  -0.01
    15   6     0.02   0.02   0.01     0.03   0.00  -0.14    -0.00  -0.02   0.01
    16   6     0.01   0.06  -0.04     0.08  -0.01  -0.16     0.01  -0.02   0.01
    17   6     0.02   0.02  -0.02     0.08   0.01  -0.15     0.01  -0.01   0.01
    18   6     0.08   0.00   0.01     0.05   0.03  -0.08    -0.01  -0.00   0.01
    19   6    -0.03  -0.02  -0.04     0.11   0.04  -0.08     0.02   0.00   0.00
    20   6     0.09  -0.06   0.01     0.06   0.08   0.12    -0.01   0.02   0.00
    21   1     0.12   0.03   0.02     0.03   0.01  -0.14    -0.02  -0.01   0.01
    22   6    -0.02  -0.08  -0.04     0.12   0.09   0.12     0.02   0.02  -0.00
    23   1    -0.07   0.00  -0.05     0.13   0.02  -0.14     0.04  -0.00  -0.00
    24   6     0.04  -0.11  -0.02     0.09   0.12   0.23     0.00   0.03  -0.00
    25   1     0.14  -0.08   0.03     0.04   0.10   0.20    -0.03   0.03   0.00
    26   1    -0.06  -0.12  -0.06     0.14   0.12   0.19     0.03   0.03  -0.01
    27   1     0.05  -0.15  -0.02     0.10   0.16   0.41    -0.00   0.05  -0.00
    28   6    -0.11   0.04  -0.08     0.05   0.00  -0.06    -0.06  -0.19  -0.04
    29   6    -0.06   0.04  -0.08     0.08  -0.04  -0.06     0.03  -0.01  -0.01
    30   6    -0.04   0.02  -0.05     0.09  -0.09  -0.03     0.11   0.18   0.03
    31   6    -0.05   0.04  -0.00     0.06  -0.10   0.01     0.13   0.20   0.02
    32   6    -0.09   0.08   0.01     0.02  -0.06   0.02     0.04   0.02  -0.02
    33   6    -0.12   0.06  -0.04     0.02  -0.01  -0.01    -0.05  -0.19  -0.05
    34   1    -0.12   0.04  -0.11     0.04   0.04  -0.08    -0.12  -0.33  -0.07
    35   1    -0.01   0.01  -0.05     0.12  -0.12  -0.04     0.18   0.34   0.06
    36   1    -0.03   0.04   0.03     0.07  -0.14   0.04     0.20   0.36   0.05
    37   1    -0.15   0.08  -0.04    -0.01   0.02  -0.01    -0.12  -0.34  -0.08
    38  16    -0.00   0.11  -0.09     0.10  -0.06  -0.11     0.01  -0.02   0.01
    39   6    -0.08   0.12   0.05    -0.02  -0.09   0.06     0.07   0.05  -0.02
    40   1     0.02   0.40   0.21     0.04  -0.03   0.14     0.07   0.09  -0.02
    41   1     0.06   0.04  -0.22    -0.01  -0.11  -0.04     0.11   0.04  -0.02
    42   1    -0.33  -0.05   0.19    -0.11  -0.16   0.12     0.05   0.06  -0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --     96.5808               120.8362               132.6364
 Red. masses --      7.7902                 6.7389                 6.3368
 Frc consts  --      0.0428                 0.0580                 0.0657
 IR Inten    --      3.0162                13.7280                55.7327
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.10   0.01    -0.01   0.08   0.04     0.05   0.11   0.03
     2   6     0.03  -0.02   0.01    -0.01   0.07   0.02    -0.02  -0.11   0.02
     3   6     0.05   0.08   0.01     0.00   0.02   0.01    -0.03  -0.16   0.02
     4   6     0.05   0.08   0.01     0.02   0.00   0.03     0.04  -0.04   0.03
     5   6     0.02  -0.00   0.01     0.03   0.03   0.05     0.06   0.08   0.04
     6   6     0.00  -0.08   0.01     0.01   0.05   0.06     0.09   0.18   0.04
     7   1    -0.03  -0.18   0.02    -0.02   0.11   0.05     0.06   0.19   0.03
     8   1     0.03  -0.03   0.02    -0.02   0.09   0.00    -0.06  -0.21   0.02
     9   1     0.07   0.15   0.02     0.00   0.01  -0.01    -0.06  -0.29   0.02
    10   1    -0.01  -0.14   0.01     0.01   0.07   0.09     0.12   0.30   0.05
    11  53    -0.00   0.04  -0.01     0.00   0.09   0.01    -0.05  -0.01  -0.01
    12   6     0.08   0.10   0.00     0.08  -0.01   0.01     0.15   0.02  -0.01
    13   8    -0.11  -0.20   0.11     0.13  -0.00   0.04     0.23   0.06   0.01
    14   8     0.28   0.39  -0.10     0.08  -0.03  -0.05     0.18   0.04  -0.09
    15   6    -0.00   0.05  -0.03     0.04  -0.13   0.04    -0.08  -0.15   0.06
    16   6    -0.01   0.02   0.01     0.04  -0.11   0.02    -0.05  -0.10  -0.02
    17   6    -0.01   0.01   0.02     0.03  -0.07   0.04    -0.06  -0.08  -0.04
    18   6     0.00   0.01   0.00    -0.02  -0.05   0.03    -0.11  -0.06  -0.01
    19   6    -0.02   0.00   0.02     0.08  -0.04   0.03    -0.02  -0.05  -0.05
    20   6     0.01  -0.01  -0.02    -0.03   0.00  -0.01    -0.12   0.01   0.04
    21   1     0.01   0.01   0.00    -0.06  -0.08   0.04    -0.15  -0.09  -0.01
    22   6    -0.02  -0.01  -0.00     0.07   0.02  -0.02    -0.02   0.02   0.00
    23   1    -0.03   0.01   0.03     0.12  -0.06   0.03     0.02  -0.07  -0.09
    24   6    -0.01  -0.02  -0.02     0.01   0.04  -0.04    -0.08   0.05   0.06
    25   1     0.01  -0.01  -0.03    -0.08   0.02  -0.02    -0.17   0.03   0.08
    26   1    -0.02  -0.02  -0.00     0.10   0.05  -0.04     0.01   0.05   0.00
    27   1    -0.01  -0.03  -0.04     0.00   0.08  -0.08    -0.08   0.10   0.12
    28   6    -0.03  -0.08   0.02    -0.11  -0.14  -0.09     0.06   0.12  -0.00
    29   6    -0.02  -0.02   0.03    -0.09  -0.18  -0.10     0.06   0.08  -0.01
    30   6    -0.02  -0.01   0.02    -0.09  -0.23  -0.08     0.06   0.06   0.01
    31   6    -0.04  -0.06  -0.00    -0.07  -0.16  -0.03     0.03   0.02   0.02
    32   6    -0.05  -0.13  -0.01    -0.05  -0.03  -0.01     0.01   0.02   0.02
    33   6    -0.05  -0.13  -0.00    -0.09  -0.07  -0.05     0.03   0.10   0.01
    34   1    -0.03  -0.09   0.02    -0.12  -0.13  -0.11     0.06   0.15  -0.01
    35   1    -0.01   0.04   0.03    -0.10  -0.30  -0.10     0.08   0.04   0.00
    36   1    -0.04  -0.05  -0.01    -0.06  -0.17  -0.01     0.02  -0.02   0.03
    37   1    -0.07  -0.19  -0.02    -0.09   0.00  -0.03     0.02   0.12   0.02
    38  16    -0.01  -0.00   0.03    -0.05  -0.08  -0.07     0.03   0.01  -0.04
    39   6    -0.10  -0.23  -0.06     0.04   0.19   0.08    -0.08  -0.12   0.02
    40   1    -0.05  -0.11   0.02     0.06   0.31   0.12    -0.06  -0.18   0.05
    41   1    -0.10  -0.27  -0.28     0.21   0.16   0.13    -0.20  -0.10  -0.04
    42   1    -0.17  -0.41   0.04    -0.09   0.29   0.07    -0.07  -0.19   0.05
                     13                     14                     15
                      A                      A                      A
 Frequencies --    141.4349               150.6404               164.4304
 Red. masses --      6.1065                 6.0686                 8.0245
 Frc consts  --      0.0720                 0.0811                 0.1278
 IR Inten    --     11.0489                10.5419                16.9908
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.19   0.06    -0.03  -0.16  -0.02     0.03  -0.07  -0.00
     2   6    -0.01   0.07   0.01     0.03   0.02  -0.01     0.06   0.03   0.00
     3   6     0.07   0.19  -0.01     0.04   0.13  -0.00     0.04   0.06   0.01
     4   6     0.07   0.08   0.03    -0.01   0.06  -0.01     0.00  -0.02   0.01
     5   6     0.03  -0.04   0.07    -0.03  -0.03  -0.03    -0.02  -0.08   0.00
     6   6    -0.06  -0.22   0.09    -0.04  -0.16  -0.04     0.00  -0.11  -0.01
     7   1    -0.18  -0.34   0.08    -0.05  -0.28  -0.03     0.03  -0.09  -0.01
     8   1    -0.01   0.14  -0.01     0.05   0.05   0.00     0.09   0.09   0.01
     9   1     0.12   0.33  -0.05     0.06   0.23   0.01     0.05   0.13   0.03
    10   1    -0.11  -0.37   0.12    -0.07  -0.25  -0.06    -0.01  -0.16  -0.03
    11  53    -0.01   0.04   0.01    -0.03  -0.00  -0.01    -0.08  -0.02  -0.02
    12   6     0.11  -0.03   0.01    -0.04  -0.01  -0.00     0.07  -0.01  -0.02
    13   8     0.22  -0.01   0.06    -0.06  -0.08   0.04     0.15   0.02   0.00
    14   8     0.02  -0.20  -0.06    -0.05  -0.03  -0.02     0.06  -0.05  -0.08
    15   6    -0.04   0.03  -0.09     0.04  -0.19   0.20    -0.11   0.04   0.09
    16   6    -0.02   0.02  -0.09     0.04  -0.12   0.12    -0.04   0.08   0.01
    17   6    -0.03   0.02  -0.09     0.04  -0.11   0.13    -0.03   0.05  -0.09
    18   6    -0.01   0.01  -0.08    -0.04  -0.07   0.12    -0.00   0.04  -0.07
    19   6    -0.06  -0.00  -0.06     0.12  -0.05   0.07    -0.06   0.03  -0.09
    20   6     0.00  -0.02  -0.01    -0.06   0.03   0.03     0.01   0.02   0.04
    21   1     0.01   0.02  -0.12    -0.09  -0.11   0.17     0.02   0.06  -0.09
    22   6    -0.05  -0.03   0.03     0.11   0.05  -0.04    -0.05   0.01   0.00
    23   1    -0.09   0.01  -0.07     0.21  -0.08   0.08    -0.08   0.04  -0.13
    24   6    -0.02  -0.04   0.06     0.01   0.09  -0.07    -0.01   0.01   0.10
    25   1     0.03  -0.03   0.01    -0.14   0.06   0.01     0.03   0.02   0.08
    26   1    -0.07  -0.04   0.07     0.17   0.10  -0.10    -0.07  -0.00   0.02
    27   1    -0.01  -0.06   0.14    -0.00   0.16  -0.17    -0.00  -0.01   0.21
    28   6     0.01   0.06  -0.00     0.02   0.10  -0.08     0.00  -0.12   0.06
    29   6     0.01   0.04  -0.01     0.06   0.06  -0.09     0.00  -0.03   0.08
    30   6     0.03   0.08  -0.00     0.07   0.03  -0.05    -0.04  -0.10   0.04
    31   6     0.03   0.08   0.00     0.04   0.02   0.00    -0.04  -0.12  -0.00
    32   6     0.00   0.04  -0.01    -0.01   0.04   0.01     0.03  -0.09   0.00
    33   6     0.01   0.06  -0.00    -0.02   0.09  -0.04     0.01  -0.17   0.02
    34   1     0.01   0.05  -0.01     0.01   0.13  -0.11     0.02  -0.12   0.10
    35   1     0.03   0.08   0.00     0.11   0.00  -0.05    -0.06  -0.08   0.05
    36   1     0.03   0.09   0.01     0.06  -0.01   0.04    -0.06  -0.11  -0.03
    37   1     0.01   0.04  -0.01    -0.06   0.11  -0.03     0.03  -0.19   0.02
    38  16    -0.06  -0.10  -0.02     0.07   0.12  -0.05     0.17   0.24   0.03
    39   6    -0.05  -0.06  -0.03    -0.09  -0.02   0.07     0.18   0.13  -0.02
    40   1    -0.06  -0.14  -0.04    -0.05  -0.07   0.13     0.14   0.27  -0.07
    41   1    -0.15  -0.04  -0.03    -0.16  -0.01   0.06     0.40   0.09   0.05
    42   1     0.00  -0.09  -0.02    -0.12  -0.04   0.09     0.15   0.23  -0.06
                     16                     17                     18
                      A                      A                      A
 Frequencies --    203.8107               216.4684               231.1767
 Red. masses --      7.7366                 6.9573                 5.6231
 Frc consts  --      0.1893                 0.1921                 0.1771
 IR Inten    --      4.0389                13.3576                 3.6507
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.11  -0.02    -0.02  -0.10  -0.00    -0.09   0.01   0.05
     2   6    -0.05  -0.13  -0.01    -0.05  -0.16   0.04    -0.09  -0.00   0.03
     3   6     0.02   0.10  -0.02     0.00   0.10   0.04    -0.03   0.03   0.01
     4   6     0.05   0.23  -0.03     0.04   0.26   0.02     0.02   0.04   0.05
     5   6     0.06   0.24  -0.04     0.05   0.28  -0.02     0.01   0.03   0.05
     6   6     0.02   0.13  -0.03     0.04   0.18  -0.03    -0.04   0.04   0.07
     7   1    -0.10  -0.30  -0.02    -0.06  -0.29  -0.01    -0.12  -0.01   0.06
     8   1    -0.11  -0.33  -0.00    -0.11  -0.42   0.06    -0.13  -0.04   0.02
     9   1     0.02   0.08  -0.02    -0.02   0.05   0.06    -0.02   0.02  -0.03
    10   1     0.02   0.13  -0.03     0.05   0.21  -0.05    -0.04   0.06   0.12
    11  53     0.11   0.01   0.02    -0.05  -0.06  -0.03    -0.01  -0.03  -0.05
    12   6    -0.06   0.05   0.02     0.02   0.07   0.03     0.03   0.01   0.05
    13   8    -0.11  -0.07   0.08     0.08  -0.02   0.15     0.06   0.02   0.07
    14   8    -0.12  -0.03   0.02    -0.05  -0.08  -0.08     0.01  -0.02   0.04
    15   6    -0.07  -0.08   0.03     0.04   0.01  -0.03    -0.01   0.16  -0.13
    16   6    -0.07  -0.05  -0.02     0.05   0.01  -0.02    -0.03   0.08  -0.01
    17   6    -0.12  -0.06  -0.08     0.09   0.02   0.03    -0.05   0.09   0.12
    18   6    -0.17  -0.05  -0.08     0.13   0.02   0.04    -0.02   0.08   0.17
    19   6    -0.13  -0.06  -0.11     0.12   0.04   0.05    -0.10   0.06   0.17
    20   6    -0.18  -0.01   0.02     0.13   0.01  -0.02    -0.03   0.02   0.01
    21   1    -0.20  -0.08  -0.12     0.15   0.03   0.05     0.01   0.11   0.24
    22   6    -0.13  -0.02  -0.01     0.12   0.02   0.00    -0.11  -0.00   0.03
    23   1    -0.13  -0.06  -0.16     0.13   0.03   0.07    -0.15   0.09   0.24
    24   6    -0.16   0.00   0.10     0.14   0.01  -0.06    -0.08  -0.03  -0.13
    25   1    -0.19  -0.01   0.06     0.13   0.01  -0.03     0.02  -0.00  -0.03
    26   1    -0.11  -0.00   0.01     0.11   0.01  -0.01    -0.13  -0.02  -0.01
    27   1    -0.16   0.03   0.23     0.14   0.00  -0.12    -0.09  -0.08  -0.33
    28   6     0.02  -0.02   0.00    -0.04   0.01   0.08     0.08  -0.02  -0.11
    29   6     0.02  -0.01   0.00    -0.07   0.00   0.07     0.10  -0.02  -0.11
    30   6     0.00  -0.06   0.00    -0.10   0.00   0.04     0.13  -0.07  -0.06
    31   6    -0.00  -0.08   0.00    -0.09  -0.00  -0.00     0.11  -0.09  -0.01
    32   6     0.01  -0.05   0.01    -0.05   0.01  -0.00     0.07  -0.07   0.00
    33   6     0.02  -0.04   0.00    -0.02   0.01   0.04     0.04  -0.04  -0.07
    34   1     0.04   0.01   0.01    -0.02   0.02   0.10     0.06  -0.01  -0.14
    35   1     0.00  -0.09  -0.00    -0.14  -0.00   0.03     0.18  -0.10  -0.07
    36   1    -0.02  -0.10  -0.01    -0.11  -0.01  -0.03     0.12  -0.12   0.01
    37   1     0.02  -0.02   0.01     0.03   0.02   0.05    -0.01  -0.02  -0.06
    38  16     0.05   0.05  -0.03    -0.03  -0.03   0.02     0.01   0.02  -0.02
    39   6     0.05   0.02   0.03     0.01   0.03  -0.09     0.02  -0.01   0.16
    40   1     0.05   0.07   0.03    -0.04   0.06  -0.15     0.10  -0.02   0.27
    41   1     0.12   0.01   0.05     0.06   0.02  -0.08     0.03  -0.01   0.18
    42   1     0.02   0.06   0.02     0.07   0.03  -0.10    -0.12   0.04   0.16
                     19                     20                     21
                      A                      A                      A
 Frequencies --    234.0934               271.4579               288.3782
 Red. masses --      8.3368                 7.0667                 6.1590
 Frc consts  --      0.2692                 0.3068                 0.3018
 IR Inten    --     14.0712                 2.5992                14.0284
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.24  -0.09  -0.12    -0.06  -0.03   0.01    -0.07  -0.01  -0.00
     2   6     0.22  -0.11  -0.06    -0.03  -0.02  -0.14    -0.06  -0.03  -0.10
     3   6     0.11  -0.01  -0.02     0.12   0.02  -0.18     0.07   0.03  -0.13
     4   6     0.01   0.07  -0.11     0.21  -0.01  -0.09     0.15   0.02  -0.05
     5   6     0.01   0.09  -0.12     0.18   0.02   0.05     0.12   0.03   0.03
     6   6     0.15   0.01  -0.19     0.08   0.02   0.10     0.05   0.05   0.07
     7   1     0.28  -0.16  -0.15    -0.19  -0.06   0.06    -0.16  -0.04   0.03
     8   1     0.26  -0.20  -0.01    -0.13  -0.03  -0.21    -0.14  -0.07  -0.15
     9   1     0.07  -0.03   0.12     0.15   0.04  -0.30     0.09   0.03  -0.23
    10   1     0.16  -0.02  -0.32     0.07   0.03   0.20     0.05   0.08   0.15
    11  53    -0.07   0.02   0.12    -0.05   0.01   0.04    -0.04  -0.00  -0.02
    12   6    -0.02   0.01  -0.14     0.09  -0.03  -0.05     0.07  -0.02   0.01
    13   8    -0.01  -0.01  -0.11    -0.10  -0.02  -0.18    -0.08  -0.04  -0.08
    14   8    -0.04  -0.04  -0.18     0.05  -0.04   0.21     0.05  -0.01   0.20
    15   6    -0.01   0.08  -0.03     0.04   0.05  -0.21     0.00  -0.06   0.20
    16   6    -0.01   0.05   0.00    -0.00  -0.03  -0.10    -0.01   0.02   0.13
    17   6    -0.02   0.06   0.03    -0.00  -0.07   0.06     0.01   0.06  -0.05
    18   6     0.00   0.06   0.04    -0.05  -0.05   0.11     0.06   0.04  -0.13
    19   6    -0.06   0.04   0.05     0.03  -0.05   0.10    -0.00   0.05  -0.11
    20   6     0.01   0.01   0.00    -0.07   0.00   0.02     0.09  -0.01  -0.03
    21   1     0.02   0.08   0.06    -0.08  -0.08   0.15     0.10   0.07  -0.18
    22   6    -0.06  -0.01   0.01     0.02   0.01   0.01     0.01  -0.00  -0.03
    23   1    -0.10   0.06   0.07     0.06  -0.06   0.13    -0.03   0.05  -0.16
    24   6    -0.03  -0.03  -0.03    -0.04   0.02  -0.09     0.07  -0.02   0.10
    25   1     0.04  -0.01  -0.01    -0.11   0.02   0.01     0.12  -0.02  -0.02
    26   1    -0.09  -0.03   0.01     0.06   0.04  -0.01    -0.03  -0.03  -0.01
    27   1    -0.03  -0.06  -0.08    -0.06   0.05  -0.21     0.08  -0.04   0.25
    28   6     0.04  -0.02  -0.09    -0.03   0.00   0.07     0.05   0.02  -0.06
    29   6     0.06  -0.03  -0.09    -0.04  -0.00   0.07     0.06   0.06  -0.05
    30   6     0.08  -0.05  -0.06    -0.05   0.01   0.06     0.04   0.02  -0.07
    31   6     0.07  -0.05  -0.01    -0.05   0.02   0.04     0.02  -0.06  -0.07
    32   6     0.04  -0.03  -0.00    -0.02   0.01   0.03    -0.00  -0.05  -0.07
    33   6     0.02  -0.00  -0.05    -0.01  -0.00   0.06     0.00  -0.03  -0.08
    34   1     0.03  -0.02  -0.11    -0.02   0.01   0.09     0.05   0.02  -0.06
    35   1     0.11  -0.08  -0.06    -0.06   0.02   0.07     0.04   0.02  -0.07
    36   1     0.08  -0.06   0.01    -0.05   0.03   0.03     0.01  -0.09  -0.08
    37   1    -0.01   0.02  -0.05     0.00  -0.00   0.06    -0.01  -0.05  -0.08
    38  16    -0.04  -0.06   0.00     0.08   0.03  -0.09    -0.09  -0.02   0.14
    39   6    -0.01  -0.01   0.11     0.05  -0.01  -0.11    -0.06   0.04   0.14
    40   1     0.05  -0.03   0.19    -0.03   0.02  -0.23     0.05   0.05   0.30
    41   1    -0.03  -0.01   0.12     0.09  -0.02  -0.12    -0.03   0.05   0.19
    42   1    -0.11   0.01   0.12     0.18  -0.04  -0.12    -0.27   0.14   0.14
                     22                     23                     24
                      A                      A                      A
 Frequencies --    303.8769               320.5439               376.1221
 Red. masses --      5.4811                 5.2236                 3.2534
 Frc consts  --      0.2982                 0.3162                 0.2712
 IR Inten    --      5.5374                 5.9991                 3.2202
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.00   0.01    -0.01  -0.00   0.00    -0.00   0.00  -0.01
     2   6     0.02   0.01   0.02    -0.01  -0.02  -0.00    -0.01  -0.00  -0.01
     3   6    -0.01  -0.01   0.02     0.01   0.02  -0.01    -0.00   0.00  -0.01
     4   6    -0.02  -0.01   0.01     0.01   0.02  -0.00     0.01   0.00  -0.00
     5   6    -0.02  -0.01   0.00     0.01   0.01   0.00     0.00  -0.00  -0.01
     6   6    -0.01  -0.02  -0.00     0.01   0.03   0.00     0.00   0.01  -0.01
     7   1     0.03   0.00   0.00    -0.01  -0.01   0.00    -0.01   0.00  -0.01
     8   1     0.03   0.02   0.02    -0.02  -0.05  -0.01    -0.01  -0.01  -0.01
     9   1    -0.01  -0.01   0.04     0.01   0.02  -0.02     0.00   0.01  -0.02
    10   1    -0.01  -0.03  -0.02     0.01   0.05   0.01     0.00   0.01  -0.00
    11  53     0.01  -0.01   0.01    -0.00  -0.01  -0.00    -0.00  -0.00  -0.00
    12   6    -0.00   0.00  -0.01     0.01   0.00   0.00     0.01  -0.00   0.01
    13   8     0.02   0.02   0.00     0.01   0.01   0.00     0.01  -0.00   0.01
    14   8    -0.00   0.00  -0.04     0.00  -0.01   0.01     0.01  -0.00   0.02
    15   6    -0.09   0.25  -0.20    -0.10   0.25  -0.09    -0.04   0.09   0.03
    16   6     0.01  -0.02   0.03     0.00   0.01   0.11    -0.01   0.02   0.09
    17   6     0.03  -0.16   0.02     0.02  -0.09   0.02     0.00  -0.01   0.03
    18   6    -0.05  -0.14  -0.00    -0.02  -0.09  -0.05     0.00  -0.02  -0.03
    19   6     0.10  -0.12  -0.02     0.06  -0.07  -0.06     0.02  -0.01  -0.04
    20   6    -0.08  -0.02  -0.02    -0.04  -0.01  -0.03     0.00  -0.01  -0.03
    21   1    -0.12  -0.20  -0.01    -0.07  -0.12  -0.09    -0.01  -0.03  -0.05
    22   6     0.10   0.01   0.00     0.06   0.00  -0.02     0.02   0.00  -0.01
    23   1     0.19  -0.16  -0.07     0.11  -0.10  -0.12     0.03  -0.02  -0.08
    24   6     0.01   0.05   0.02     0.02   0.03   0.06     0.02   0.01   0.04
    25   1    -0.17   0.01  -0.05    -0.09   0.00  -0.06    -0.01  -0.00  -0.06
    26   1     0.18   0.06  -0.01     0.10   0.03  -0.03     0.02   0.00  -0.03
    27   1    -0.00   0.14   0.03     0.01   0.09   0.13     0.02   0.02   0.10
    28   6     0.03   0.11  -0.00    -0.05  -0.15  -0.05    -0.01   0.05  -0.12
    29   6     0.10   0.19   0.02    -0.09  -0.21  -0.05     0.05   0.02  -0.12
    30   6     0.03   0.12  -0.03    -0.06  -0.12  -0.06     0.11  -0.06  -0.02
    31   6    -0.07  -0.09  -0.08     0.07   0.11  -0.03     0.02  -0.04   0.16
    32   6    -0.12  -0.12  -0.08     0.10   0.19  -0.01    -0.04  -0.02   0.16
    33   6    -0.08  -0.09  -0.06     0.08   0.11  -0.02    -0.10   0.02   0.06
    34   1     0.04   0.16  -0.01    -0.09  -0.23  -0.05    -0.06   0.08  -0.21
    35   1     0.03   0.18  -0.02    -0.11  -0.18  -0.07     0.24  -0.15  -0.03
    36   1    -0.09  -0.15  -0.08     0.09   0.16  -0.02     0.07  -0.08   0.26
    37   1    -0.08  -0.15  -0.07     0.12   0.14  -0.01    -0.26   0.08   0.07
    38  16     0.01  -0.02   0.10     0.01   0.08   0.08    -0.09   0.02   0.00
    39   6    -0.04   0.12   0.04    -0.09  -0.07   0.04     0.13  -0.04  -0.13
    40   1     0.00   0.27   0.11    -0.02  -0.30   0.12    -0.06   0.08  -0.40
    41   1     0.18   0.09   0.14    -0.42  -0.01  -0.05     0.25  -0.07  -0.19
    42   1    -0.22   0.29   0.01    -0.07  -0.21   0.10     0.42  -0.13  -0.15
                     25                     26                     27
                      A                      A                      A
 Frequencies --    400.0771               407.6246               418.1907
 Red. masses --      8.4577                 6.3949                 3.0847
 Frc consts  --      0.7976                 0.6260                 0.3178
 IR Inten    --      8.3015                 0.2399                 3.6539
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.06  -0.33    -0.00  -0.01   0.03    -0.00  -0.01   0.01
     2   6    -0.05   0.03  -0.22    -0.00  -0.02   0.02     0.00  -0.00   0.01
     3   6    -0.14  -0.07  -0.15     0.02   0.02   0.01     0.01   0.01   0.00
     4   6    -0.00   0.04  -0.02     0.00  -0.01   0.00    -0.00  -0.01  -0.00
     5   6    -0.02  -0.01  -0.20    -0.00  -0.01   0.02    -0.00   0.00   0.01
     6   6    -0.03  -0.11  -0.27     0.01   0.03   0.02     0.00   0.01   0.01
     7   1     0.01   0.14  -0.33    -0.00  -0.02   0.03    -0.01  -0.03   0.01
     8   1     0.04   0.03  -0.15    -0.01  -0.03   0.01     0.00   0.00   0.00
     9   1    -0.16  -0.19  -0.23     0.03   0.06   0.02     0.01   0.03   0.01
    10   1    -0.07  -0.21  -0.24     0.02   0.06   0.02     0.01   0.03   0.00
    11  53    -0.01   0.01   0.03    -0.01  -0.00  -0.01     0.01   0.00  -0.00
    12   6     0.08   0.03   0.20    -0.01  -0.00  -0.01    -0.00  -0.01  -0.01
    13   8     0.16  -0.03   0.30    -0.01   0.00  -0.02    -0.01  -0.00  -0.03
    14   8     0.06   0.02   0.27    -0.01  -0.00  -0.02     0.00   0.00  -0.00
    15   6    -0.07   0.02   0.01     0.05  -0.01   0.02    -0.12  -0.01   0.04
    16   6     0.01   0.01  -0.03     0.06  -0.05   0.06    -0.03  -0.00  -0.03
    17   6     0.00  -0.00  -0.02     0.00   0.06  -0.01    -0.01   0.00  -0.03
    18   6    -0.00   0.00   0.03    -0.02   0.07  -0.02     0.03   0.02   0.21
    19   6    -0.00  -0.00   0.01    -0.07   0.04   0.04    -0.01   0.00  -0.18
    20   6    -0.00   0.00   0.00    -0.01   0.02   0.04     0.01  -0.02  -0.18
    21   1    -0.00   0.00   0.07    -0.01   0.08  -0.03     0.06   0.05   0.49
    22   6    -0.00   0.00   0.03    -0.08  -0.02  -0.02     0.02   0.03   0.21
    23   1    -0.00  -0.00   0.02    -0.13   0.07   0.10    -0.01  -0.02  -0.38
    24   6    -0.01  -0.00  -0.03    -0.07  -0.03  -0.00     0.02   0.00  -0.03
    25   1    -0.00   0.00   0.01     0.05   0.00   0.08    -0.01  -0.03  -0.38
    26   1     0.00   0.01   0.06    -0.10  -0.03  -0.04     0.03   0.04   0.48
    27   1    -0.01  -0.00  -0.07    -0.06  -0.06  -0.01     0.02  -0.00  -0.06
    28   6    -0.02  -0.02   0.01    -0.12  -0.08  -0.07    -0.02  -0.05  -0.01
    29   6     0.01  -0.01   0.01     0.13  -0.05  -0.03     0.01  -0.00   0.00
    30   6     0.01   0.02  -0.00     0.10   0.02  -0.10     0.02   0.04   0.01
    31   6    -0.02  -0.02  -0.02    -0.05  -0.07  -0.04    -0.02  -0.04  -0.01
    32   6    -0.02   0.02  -0.02    -0.15   0.14  -0.00    -0.00   0.01  -0.00
    33   6    -0.00   0.02   0.01    -0.10   0.14   0.05     0.02   0.04   0.01
    34   1    -0.04  -0.04  -0.01    -0.27  -0.15  -0.25    -0.05  -0.09  -0.03
    35   1     0.01   0.06   0.01     0.11   0.09  -0.08     0.05   0.09   0.02
    36   1    -0.02  -0.04  -0.02    -0.02  -0.26   0.09    -0.04  -0.09  -0.02
    37   1     0.03   0.04   0.01    -0.06   0.20   0.06     0.04   0.09   0.02
    38  16     0.04  -0.03  -0.00     0.22  -0.11   0.13     0.01  -0.01  -0.00
    39   6    -0.03   0.02  -0.02    -0.15   0.10  -0.17    -0.00   0.00  -0.01
    40   1    -0.03   0.01  -0.01    -0.23   0.11  -0.30    -0.01   0.00  -0.01
    41   1    -0.03   0.02  -0.02    -0.16   0.10  -0.23    -0.01   0.00  -0.01
    42   1    -0.03   0.02  -0.02     0.01   0.02  -0.17    -0.00  -0.00  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --    420.9153               433.1130               443.1919
 Red. masses --      3.0952                 3.8888                 5.9147
 Frc consts  --      0.3231                 0.4298                 0.6845
 IR Inten    --      0.7719                 1.6676                44.1567
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.01    -0.04  -0.15  -0.05    -0.02  -0.03  -0.04
     2   6     0.00   0.00   0.00    -0.01  -0.02   0.02    -0.02  -0.02   0.00
     3   6     0.00  -0.02   0.00     0.01   0.21   0.03    -0.01   0.08   0.01
     4   6     0.01   0.01  -0.00    -0.12  -0.20   0.03    -0.04  -0.06   0.02
     5   6     0.01   0.01   0.01    -0.08  -0.05  -0.05    -0.03  -0.06  -0.03
     6   6    -0.00  -0.02   0.01     0.03   0.22  -0.08     0.01   0.07  -0.05
     7   1    -0.00   0.01   0.01    -0.04  -0.31  -0.06    -0.00  -0.06  -0.05
     8   1    -0.00   0.01  -0.00     0.04  -0.02   0.05    -0.00  -0.04   0.02
     9   1    -0.01  -0.04   0.00     0.11   0.54   0.03     0.03   0.20  -0.01
    10   1    -0.01  -0.05   0.01     0.13   0.52  -0.11     0.05   0.20  -0.05
    11  53     0.00   0.00  -0.00     0.01   0.00   0.01    -0.02  -0.00   0.00
    12   6    -0.00   0.01  -0.01    -0.00  -0.12   0.03     0.00  -0.03   0.03
    13   8    -0.00  -0.00  -0.00     0.04   0.01  -0.06     0.05   0.01   0.04
    14   8    -0.01  -0.00  -0.01     0.09   0.02   0.08     0.02   0.00   0.01
    15   6    -0.00   0.01  -0.00    -0.10   0.01   0.03     0.47   0.00  -0.13
    16   6    -0.01   0.01  -0.00    -0.02   0.01  -0.03     0.10  -0.00   0.11
    17   6     0.00  -0.01   0.01    -0.00  -0.01  -0.03     0.05   0.02   0.17
    18   6    -0.00  -0.02  -0.05     0.01  -0.01  -0.02    -0.05   0.03   0.03
    19   6     0.02  -0.01   0.04     0.01   0.00   0.05    -0.05  -0.05  -0.15
    20   6     0.00  -0.00   0.04     0.01   0.00   0.05    -0.08  -0.00  -0.16
    21   1    -0.01  -0.03  -0.12     0.01  -0.01  -0.03    -0.09  -0.00  -0.02
    22   6     0.01  -0.00  -0.05     0.01   0.01  -0.01    -0.06  -0.05  -0.00
    23   1     0.03  -0.01   0.08     0.03   0.00   0.12    -0.11  -0.04  -0.39
    24   6     0.01   0.01   0.01     0.02   0.00  -0.03    -0.09  -0.01   0.15
    25   1    -0.01   0.01   0.08     0.00   0.01   0.11    -0.05  -0.04  -0.40
    26   1     0.01  -0.00  -0.11     0.01   0.01  -0.03    -0.03  -0.03  -0.03
    27   1     0.01   0.01   0.01     0.01   0.00  -0.07    -0.09   0.00   0.31
    28   6    -0.07  -0.17  -0.03    -0.00  -0.01   0.00     0.00   0.00   0.02
    29   6    -0.03   0.00  -0.00    -0.00   0.01   0.00    -0.03  -0.00   0.01
    30   6     0.08   0.19   0.07     0.00   0.02   0.01    -0.01   0.04   0.03
    31   6    -0.08  -0.18  -0.02    -0.00  -0.01  -0.00    -0.01  -0.00  -0.01
    32   6     0.03  -0.04   0.00     0.00  -0.01  -0.00     0.00  -0.04  -0.01
    33   6     0.11   0.16   0.03     0.01   0.00   0.00     0.02   0.01  -0.00
    34   1    -0.14  -0.36  -0.04    -0.00  -0.02   0.01     0.03   0.01   0.05
    35   1     0.22   0.43   0.13     0.01   0.03   0.01     0.01   0.10   0.04
    36   1    -0.18  -0.34  -0.09    -0.01  -0.01  -0.01    -0.02   0.02  -0.03
    37   1     0.22   0.39   0.07     0.01   0.01   0.00     0.05   0.04   0.01
    38  16    -0.05   0.03  -0.03    -0.01  -0.02  -0.02    -0.01   0.03  -0.02
    39   6     0.04  -0.02   0.03     0.00  -0.00   0.00     0.01  -0.01   0.02
    40   1     0.06  -0.01   0.05     0.01  -0.00   0.01     0.02   0.01   0.04
    41   1     0.07  -0.03   0.05     0.01  -0.00   0.01     0.04  -0.01   0.04
    42   1     0.01   0.01   0.02    -0.00   0.00   0.00    -0.03   0.03   0.01
                     31                     32                     33
                      A                      A                      A
 Frequencies --    474.7883               500.4980               526.3554
 Red. masses --      4.6130                 3.0402                 4.3465
 Frc consts  --      0.6127                 0.4487                 0.7095
 IR Inten    --     20.2683                17.5472                60.6415
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.14  -0.00     0.00   0.01  -0.01     0.01   0.02   0.00
     2   6     0.06   0.23   0.05    -0.01  -0.02  -0.01    -0.00  -0.02  -0.00
     3   6    -0.08  -0.12   0.07     0.01   0.01  -0.01     0.00   0.01  -0.00
     4   6    -0.07  -0.06   0.03     0.00  -0.01  -0.00     0.00   0.02  -0.00
     5   6     0.04   0.38  -0.04    -0.00  -0.04   0.00    -0.01  -0.01   0.01
     6   6    -0.06  -0.03  -0.04     0.01   0.01   0.00    -0.00  -0.01   0.00
     7   1    -0.08  -0.43  -0.01     0.01   0.04  -0.00     0.01   0.04   0.01
     8   1     0.16   0.43   0.06    -0.01  -0.03  -0.01    -0.01  -0.04   0.00
     9   1    -0.16  -0.33   0.12     0.02   0.05  -0.02    -0.00   0.01   0.01
    10   1    -0.13  -0.28  -0.07     0.02   0.05   0.01    -0.00  -0.02  -0.00
    11  53    -0.00  -0.01  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    12   6     0.03  -0.11  -0.01    -0.01   0.01   0.01     0.01   0.00  -0.01
    13   8     0.01  -0.01  -0.11     0.01   0.01   0.02    -0.01  -0.01  -0.02
    14   8     0.09   0.01   0.07    -0.02  -0.00  -0.01     0.00  -0.01   0.01
    15   6     0.05  -0.01  -0.02     0.10  -0.06  -0.03    -0.19   0.07   0.05
    16   6     0.01  -0.00  -0.00    -0.00   0.04  -0.08    -0.02  -0.05   0.07
    17   6     0.00   0.01   0.02     0.00  -0.03  -0.07    -0.01   0.04   0.26
    18   6    -0.00   0.00  -0.00    -0.01  -0.02   0.01     0.03   0.03   0.01
    19   6    -0.00   0.00  -0.01     0.01  -0.03  -0.00    -0.02   0.05   0.02
    20   6    -0.00   0.00  -0.01    -0.02  -0.00   0.03     0.03  -0.00  -0.11
    21   1    -0.00   0.00  -0.02    -0.02  -0.03   0.06     0.04   0.04  -0.24
    22   6    -0.01  -0.00  -0.01     0.01  -0.00   0.03    -0.02   0.01  -0.12
    23   1    -0.01   0.00  -0.03     0.03  -0.03   0.05    -0.03   0.03  -0.20
    24   6    -0.01  -0.00   0.02    -0.01   0.00  -0.04     0.04   0.01   0.16
    25   1     0.00  -0.00  -0.04    -0.03   0.01   0.09     0.02  -0.03  -0.39
    26   1    -0.01  -0.00  -0.02     0.03   0.02   0.10    -0.07  -0.04  -0.41
    27   1    -0.00  -0.00   0.03    -0.02   0.01  -0.08     0.05  -0.01   0.25
    28   6    -0.01  -0.02  -0.01    -0.03  -0.08  -0.03    -0.02  -0.01   0.04
    29   6     0.02   0.03   0.01     0.10   0.23   0.03     0.05   0.13   0.06
    30   6    -0.01  -0.02  -0.01    -0.03  -0.05  -0.01    -0.03  -0.01   0.03
    31   6    -0.00  -0.01   0.00    -0.04  -0.07  -0.00    -0.02  -0.04  -0.02
    32   6     0.02   0.04   0.01     0.11   0.19   0.05     0.06   0.10  -0.00
    33   6    -0.01  -0.01   0.00    -0.02  -0.05  -0.01    -0.01  -0.05  -0.01
    34   1    -0.03  -0.07  -0.02    -0.17  -0.37  -0.08    -0.08  -0.18   0.03
    35   1    -0.03  -0.07  -0.02    -0.15  -0.34  -0.08    -0.14  -0.16  -0.01
    36   1    -0.03  -0.06  -0.01    -0.19  -0.37  -0.08    -0.12  -0.21  -0.09
    37   1    -0.03  -0.05  -0.01    -0.18  -0.34  -0.07    -0.06  -0.24  -0.05
    38  16    -0.00   0.01   0.01    -0.04   0.02   0.04     0.05  -0.08  -0.13
    39   6    -0.00  -0.00  -0.00     0.02  -0.01   0.01    -0.01   0.01  -0.00
    40   1    -0.00  -0.02  -0.00     0.03  -0.14   0.02     0.02  -0.06   0.03
    41   1    -0.05   0.01  -0.03    -0.22   0.02  -0.11    -0.13   0.03  -0.06
    42   1     0.01  -0.03   0.01     0.10  -0.18   0.07     0.00  -0.06   0.03
                     34                     35                     36
                      A                      A                      A
 Frequencies --    546.9955               580.5676               602.8681
 Red. masses --      6.0221                 8.7824                 5.6858
 Frc consts  --      1.0616                 1.7441                 1.2176
 IR Inten    --      8.7300                 8.9932                 1.7353
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.16   0.01    -0.02  -0.04   0.02    -0.01  -0.02   0.01
     2   6     0.06   0.13  -0.14     0.02   0.04  -0.03     0.01   0.02  -0.01
     3   6     0.08  -0.12  -0.14     0.03  -0.04  -0.03     0.01  -0.02  -0.01
     4   6     0.04  -0.25  -0.02     0.03  -0.04  -0.01     0.02  -0.01  -0.00
     5   6     0.16   0.02   0.04     0.05   0.02   0.01     0.02   0.01   0.00
     6   6     0.13   0.07   0.08     0.03   0.02   0.04     0.01   0.01   0.01
     7   1    -0.24  -0.27   0.07    -0.07  -0.08   0.04    -0.03  -0.05   0.02
     8   1     0.07   0.43  -0.22     0.00   0.11  -0.06    -0.00   0.04  -0.02
     9   1     0.13  -0.01  -0.25     0.03  -0.05  -0.06     0.01  -0.04  -0.02
    10   1     0.17   0.24   0.16     0.03   0.03   0.06     0.01   0.01   0.02
    11  53    -0.00  -0.00   0.00    -0.01  -0.01  -0.01    -0.01  -0.01  -0.01
    12   6    -0.18   0.05   0.08    -0.03   0.02   0.02    -0.01   0.01   0.01
    13   8     0.01   0.08   0.23    -0.01   0.02   0.04    -0.00   0.01   0.01
    14   8    -0.15   0.08  -0.16    -0.03   0.02  -0.04    -0.01   0.00  -0.01
    15   6    -0.04  -0.03  -0.06     0.01   0.14   0.37    -0.01   0.21   0.09
    16   6    -0.04  -0.08   0.01     0.14   0.51  -0.17     0.15  -0.14   0.34
    17   6    -0.04   0.02   0.03     0.18  -0.08   0.02     0.09   0.04  -0.16
    18   6     0.01   0.01   0.00     0.02  -0.05   0.01    -0.05   0.11  -0.07
    19   6    -0.01   0.05   0.00     0.02  -0.25   0.02     0.03  -0.00  -0.07
    20   6     0.02  -0.02  -0.01    -0.07   0.12  -0.02    -0.04   0.02   0.09
    21   1     0.05   0.03  -0.03    -0.19  -0.22  -0.05    -0.07   0.11   0.21
    22   6     0.00   0.02  -0.02    -0.02  -0.06  -0.01     0.02  -0.09   0.09
    23   1     0.01   0.04  -0.03    -0.03  -0.24  -0.04    -0.08   0.07   0.20
    24   6     0.05  -0.00   0.02    -0.19   0.04   0.03    -0.11  -0.06  -0.11
    25   1     0.01  -0.02  -0.05    -0.06   0.11  -0.08     0.11  -0.00   0.41
    26   1    -0.04  -0.01  -0.06     0.18   0.09  -0.09     0.08  -0.03   0.43
    27   1     0.05  -0.01   0.03    -0.19   0.03   0.01    -0.11  -0.00  -0.05
    28   6     0.00  -0.00  -0.00    -0.00  -0.01   0.04    -0.04   0.04   0.00
    29   6     0.00  -0.01  -0.00     0.02  -0.04   0.03    -0.06   0.08   0.01
    30   6     0.00   0.00  -0.01     0.02  -0.03   0.01    -0.06   0.04   0.07
    31   6     0.00   0.00   0.00     0.04  -0.00  -0.02    -0.05   0.00   0.00
    32   6    -0.00  -0.00   0.00    -0.02   0.00  -0.02     0.06   0.01   0.00
    33   6     0.00   0.00   0.00     0.01  -0.01   0.02    -0.01  -0.00  -0.07
    34   1     0.00   0.01  -0.01     0.00   0.03   0.04    -0.04  -0.06   0.05
    35   1     0.01   0.01  -0.00    -0.00   0.01   0.02    -0.10  -0.03   0.05
    36   1     0.01   0.01   0.01     0.07   0.03   0.01    -0.14  -0.05  -0.11
    37   1     0.00   0.01   0.00     0.06  -0.01   0.02    -0.08  -0.08  -0.08
    38  16     0.00   0.01   0.01     0.00  -0.09  -0.06     0.03  -0.06  -0.11
    39   6    -0.00   0.00  -0.00    -0.04   0.03  -0.03     0.07  -0.04   0.04
    40   1    -0.00   0.00  -0.00    -0.04   0.02  -0.02     0.08  -0.06   0.06
    41   1     0.00  -0.00   0.00    -0.04   0.03  -0.02     0.03  -0.03   0.03
    42   1    -0.00   0.00  -0.00    -0.05   0.03  -0.03     0.06  -0.05   0.05
                     37                     38                     39
                      A                      A                      A
 Frequencies --    636.4314               642.6245               653.3530
 Red. masses --      6.2972                 5.4415                 6.9329
 Frc consts  --      1.5028                 1.3240                 1.7437
 IR Inten    --      2.0096                 7.4283                 1.2725
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00   0.00     0.01  -0.00  -0.00     0.04  -0.01  -0.06
     2   6     0.00  -0.00  -0.01     0.01  -0.00  -0.02     0.02  -0.02  -0.10
     3   6    -0.01   0.00  -0.00    -0.02   0.01  -0.01    -0.16   0.06  -0.02
     4   6    -0.00  -0.00   0.00    -0.01   0.00   0.00    -0.05   0.02   0.07
     5   6    -0.00   0.00   0.01    -0.01   0.00   0.02    -0.02   0.02   0.13
     6   6     0.01  -0.00   0.00     0.02  -0.01   0.01     0.16  -0.05   0.06
     7   1    -0.01   0.00   0.00    -0.01   0.01   0.01    -0.12   0.03   0.01
     8   1     0.00  -0.00  -0.01     0.02  -0.01  -0.01     0.12  -0.07  -0.01
     9   1    -0.01   0.00  -0.00    -0.02   0.01   0.00    -0.18   0.05   0.03
    10   1     0.01  -0.00   0.00     0.02  -0.00  -0.00     0.15  -0.09   0.04
    11  53    -0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
    12   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.01   0.01
    13   8    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.03   0.01  -0.02
    14   8    -0.00   0.00   0.00    -0.00   0.00   0.00     0.01  -0.01  -0.01
    15   6    -0.02   0.00   0.03    -0.06  -0.06   0.01    -0.04   0.01  -0.01
    16   6     0.02   0.07  -0.08     0.04   0.04  -0.15     0.06  -0.05   0.01
    17   6     0.01   0.12   0.00     0.05   0.04   0.03     0.06   0.00  -0.00
    18   6    -0.24   0.17   0.02    -0.05   0.08   0.04     0.02   0.04  -0.00
    19   6     0.20   0.19  -0.01     0.06   0.02   0.04    -0.00  -0.05   0.00
    20   6    -0.21  -0.24   0.02    -0.06  -0.02  -0.03     0.02   0.06  -0.01
    21   1    -0.15   0.24  -0.05    -0.07   0.06  -0.07    -0.02   0.01   0.01
    22   6     0.27  -0.21  -0.02     0.07  -0.08  -0.04    -0.02  -0.02   0.00
    23   1     0.04   0.25  -0.05    -0.03   0.04  -0.07    -0.05  -0.03   0.01
    24   6    -0.01  -0.13   0.04    -0.05  -0.03   0.07    -0.06  -0.00   0.00
    25   1    -0.06  -0.31  -0.07     0.01  -0.07  -0.21     0.07   0.04  -0.00
    26   1     0.18  -0.28  -0.08     0.07  -0.09  -0.21     0.03   0.01   0.01
    27   1    -0.07   0.27  -0.03    -0.06   0.06   0.01    -0.05  -0.04   0.02
    28   6     0.05  -0.03   0.05    -0.10   0.05  -0.16     0.28  -0.13  -0.05
    29   6     0.06  -0.04   0.03    -0.13   0.07  -0.08     0.05  -0.01  -0.08
    30   6     0.06  -0.02  -0.01    -0.15   0.05  -0.03    -0.10   0.11  -0.27
    31   6     0.05  -0.03  -0.01    -0.14   0.09   0.03    -0.27   0.12   0.05
    32   6    -0.04   0.02  -0.02     0.07  -0.07   0.05    -0.05   0.00   0.09
    33   6     0.03  -0.03   0.07    -0.05   0.09  -0.15     0.11  -0.11   0.28
    34   1     0.04  -0.01   0.03    -0.07   0.04  -0.12     0.23  -0.09  -0.13
    35   1     0.05  -0.01  -0.01    -0.09   0.04  -0.03     0.00   0.07  -0.27
    36   1     0.09  -0.05   0.06    -0.19   0.21  -0.10    -0.22   0.08   0.14
    37   1     0.10  -0.05   0.07    -0.22   0.22  -0.14     0.03  -0.06   0.28
    38  16    -0.05   0.03  -0.02     0.10  -0.05   0.11    -0.01   0.01  -0.03
    39   6    -0.09   0.06  -0.05     0.21  -0.15   0.13    -0.03   0.01   0.04
    40   1    -0.08   0.05  -0.05     0.21  -0.11   0.11     0.01  -0.01   0.09
    41   1    -0.10   0.06  -0.05     0.27  -0.16   0.15    -0.06   0.02   0.06
    42   1    -0.09   0.05  -0.05     0.23  -0.12   0.12    -0.10   0.03   0.05
                     40                     41                     42
                      A                      A                      A
 Frequencies --    654.5031               679.7025               699.7384
 Red. masses --      6.7579                 7.7990                 7.9620
 Frc consts  --      1.7056                 2.1229                 2.2969
 IR Inten    --      8.3748                26.2023                34.7330
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07   0.01   0.12    -0.02  -0.00  -0.05    -0.13   0.08  -0.28
     2   6    -0.03   0.03   0.19    -0.03   0.02   0.01    -0.23   0.04   0.22
     3   6     0.33  -0.12   0.03    -0.05   0.01   0.02     0.00   0.04   0.16
     4   6     0.10  -0.04  -0.14     0.02   0.00   0.05     0.17  -0.08   0.23
     5   6     0.03  -0.04  -0.25     0.04  -0.01   0.00     0.30  -0.04  -0.15
     6   6    -0.31   0.10  -0.11     0.06  -0.01  -0.00     0.09  -0.07  -0.12
     7   1     0.23  -0.06  -0.00    -0.04  -0.03  -0.04     0.03   0.04  -0.35
     8   1    -0.23   0.14   0.01     0.02  -0.01   0.06    -0.06  -0.05   0.37
     9   1     0.35  -0.10  -0.06    -0.05  -0.02  -0.02     0.06   0.05  -0.20
    10   1    -0.30   0.16  -0.07     0.04  -0.04   0.05     0.02  -0.11   0.25
    11  53    -0.01   0.00   0.01    -0.00  -0.00  -0.00    -0.01   0.00   0.01
    12   6    -0.01   0.02  -0.02     0.01  -0.00   0.02     0.02  -0.04   0.16
    13   8     0.05  -0.02   0.05    -0.03   0.02  -0.01    -0.18   0.11  -0.07
    14   8    -0.02   0.02   0.03     0.01  -0.02  -0.04     0.06  -0.08  -0.19
    15   6    -0.02   0.01   0.01     0.20   0.11   0.12    -0.05  -0.02  -0.01
    16   6     0.00   0.00  -0.00    -0.20   0.27   0.12     0.02  -0.04  -0.02
    17   6     0.00   0.00   0.00    -0.24  -0.03   0.02     0.04   0.01  -0.01
    18   6    -0.00   0.01   0.00    -0.07  -0.22  -0.03     0.01   0.04   0.01
    19   6     0.00   0.00   0.00    -0.04   0.16  -0.06     0.01  -0.02   0.02
    20   6    -0.00  -0.00  -0.00    -0.06  -0.24   0.06     0.01   0.04  -0.01
    21   1    -0.00   0.01  -0.00     0.10  -0.09   0.01    -0.01   0.02   0.01
    22   6     0.01  -0.01  -0.00     0.01   0.15   0.03     0.01  -0.03  -0.01
    23   1    -0.00   0.00  -0.00     0.18   0.09  -0.00    -0.02  -0.01   0.01
    24   6    -0.00  -0.00   0.00     0.25   0.03  -0.07    -0.04  -0.01   0.02
    25   1     0.00  -0.01  -0.01    -0.33  -0.13   0.21     0.05   0.02  -0.04
    26   1     0.00  -0.01  -0.01    -0.19   0.00   0.19     0.04  -0.01  -0.04
    27   1    -0.00   0.00   0.00     0.23   0.13  -0.05    -0.04  -0.02   0.01
    28   6     0.14  -0.06  -0.04     0.02  -0.01  -0.04     0.00   0.00   0.00
    29   6     0.02   0.00  -0.05    -0.02   0.02  -0.03     0.00  -0.00   0.00
    30   6    -0.07   0.06  -0.14    -0.06   0.03  -0.06     0.00  -0.00   0.00
    31   6    -0.15   0.07   0.03    -0.09   0.05   0.01     0.01  -0.01  -0.00
    32   6    -0.02  -0.00   0.05     0.01  -0.01   0.02     0.00   0.00  -0.00
    33   6     0.05  -0.05   0.13     0.00  -0.00   0.01    -0.00  -0.00   0.00
    34   1     0.11  -0.04  -0.08     0.01  -0.02  -0.06     0.00   0.01   0.01
    35   1    -0.01   0.03  -0.15    -0.05   0.02  -0.06     0.00  -0.00   0.00
    36   1    -0.13   0.06   0.06    -0.10   0.07  -0.01     0.00  -0.01   0.00
    37   1    -0.00  -0.01   0.13    -0.05   0.02   0.02     0.00  -0.01  -0.00
    38  16     0.02  -0.01  -0.01     0.11  -0.10  -0.06    -0.01   0.01   0.01
    39   6     0.00  -0.01   0.03     0.05  -0.03   0.04    -0.00   0.00  -0.00
    40   1     0.02  -0.02   0.06     0.06  -0.03   0.05    -0.00   0.00  -0.00
    41   1    -0.01  -0.01   0.04     0.06  -0.03   0.05    -0.01   0.00  -0.01
    42   1    -0.03   0.00   0.04     0.03  -0.02   0.04    -0.00  -0.00  -0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --    705.8582               718.3873               724.4554
 Red. masses --      4.6010                 1.6643                 3.4651
 Frc consts  --      1.3506                 0.5061                 1.0715
 IR Inten    --     31.5639                97.4951                 0.4517
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07   0.19   0.04     0.00   0.00   0.00    -0.00  -0.00  -0.00
     2   6    -0.03  -0.18  -0.04     0.00  -0.00  -0.00    -0.00   0.00   0.00
     3   6     0.11   0.16  -0.05     0.00   0.00  -0.00    -0.00  -0.00   0.00
     4   6    -0.05  -0.19  -0.02    -0.00  -0.00  -0.00     0.00   0.00   0.00
     5   6     0.07   0.24  -0.00    -0.00   0.00   0.00    -0.00  -0.01  -0.00
     6   6    -0.06  -0.16   0.03     0.00  -0.00   0.00     0.00   0.00  -0.00
     7   1     0.03   0.19   0.05    -0.00  -0.00   0.00     0.01   0.02  -0.01
     8   1    -0.18  -0.44  -0.08    -0.00  -0.01  -0.00     0.01   0.03   0.00
     9   1     0.13   0.25  -0.06    -0.00  -0.00   0.00     0.00   0.01  -0.00
    10   1    -0.17  -0.53   0.01    -0.00  -0.01  -0.00     0.01   0.03  -0.00
    11  53    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
    12   6    -0.16  -0.18   0.05    -0.00  -0.00  -0.00     0.01   0.01  -0.00
    13   8     0.06   0.05   0.03     0.00   0.00   0.00    -0.00  -0.00  -0.00
    14   8     0.00   0.08  -0.01    -0.00   0.00   0.00     0.00  -0.00   0.00
    15   6     0.01   0.01   0.01     0.01   0.01   0.00    -0.00   0.01  -0.00
    16   6    -0.00   0.01   0.01    -0.00   0.01   0.01     0.00  -0.01   0.02
    17   6    -0.00   0.00   0.00    -0.01  -0.01  -0.09     0.00   0.00   0.01
    18   6    -0.00  -0.00  -0.01     0.00  -0.01   0.07     0.00   0.00  -0.01
    19   6    -0.00   0.00  -0.01     0.00   0.00   0.07    -0.00  -0.00  -0.01
    20   6    -0.00  -0.00   0.01    -0.01  -0.02  -0.13     0.00   0.00   0.00
    21   1    -0.00  -0.00  -0.01     0.04   0.03   0.50     0.00   0.00   0.01
    22   6     0.00   0.00   0.01    -0.01  -0.01  -0.14    -0.00  -0.00   0.00
    23   1     0.00   0.00  -0.01     0.04   0.04   0.50    -0.00   0.00   0.01
    24   6     0.00  -0.00  -0.01     0.01   0.01   0.06    -0.00  -0.00  -0.01
    25   1    -0.01  -0.00   0.02    -0.01   0.01   0.19     0.01   0.00   0.03
    26   1    -0.00   0.00   0.02     0.01   0.02   0.18     0.00   0.00   0.03
    27   1     0.00   0.00  -0.01     0.04   0.06   0.60    -0.00  -0.00   0.01
    28   6    -0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.07  -0.15  -0.01
    29   6     0.00   0.01   0.00    -0.00   0.00  -0.00     0.12   0.21   0.05
    30   6    -0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.06  -0.14  -0.02
    31   6     0.00   0.01   0.00     0.00  -0.00   0.00     0.09   0.15   0.03
    32   6    -0.00  -0.01  -0.00    -0.00   0.00  -0.00    -0.10  -0.19  -0.05
    33   6     0.00   0.01   0.00     0.00  -0.00   0.00     0.08   0.14   0.04
    34   1    -0.01  -0.01  -0.00     0.00   0.00   0.00    -0.17  -0.35  -0.06
    35   1    -0.01  -0.00  -0.00     0.00   0.00   0.00    -0.20  -0.40  -0.08
    36   1     0.01   0.02   0.00     0.00   0.00   0.00     0.16   0.29   0.06
    37   1     0.01   0.02   0.00     0.00   0.00   0.00     0.19   0.31   0.07
    38  16     0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.01  -0.00  -0.02
    39   6     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.03  -0.03  -0.01
    40   1     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.04   0.14  -0.02
    41   1     0.01  -0.00   0.01    -0.00   0.00  -0.00     0.26  -0.07   0.14
    42   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.13   0.18  -0.09
                     46                     47                     48
                      A                      A                      A
 Frequencies --    764.6359               791.6068               820.6594
 Red. masses --      1.3895                 2.0704                 3.9534
 Frc consts  --      0.4786                 0.7644                 1.5687
 IR Inten    --    125.2886                71.0169                11.0601
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.04  -0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
     2   6    -0.03  -0.08   0.01    -0.00   0.00   0.00     0.00   0.00  -0.00
     3   6    -0.02  -0.02   0.01     0.00   0.00   0.00     0.00   0.00  -0.00
     4   6    -0.01  -0.04   0.00     0.00   0.00  -0.00     0.00   0.00   0.00
     5   6     0.02   0.09   0.00    -0.00  -0.01  -0.00    -0.00  -0.00  -0.00
     6   6    -0.02  -0.07  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     7   1     0.19   0.56  -0.02    -0.00  -0.02  -0.00    -0.00  -0.01   0.00
     8   1     0.17   0.50  -0.01    -0.01  -0.02   0.00    -0.01  -0.01  -0.00
     9   1     0.13   0.44  -0.03    -0.00  -0.02   0.00    -0.00  -0.01   0.00
    10   1     0.10   0.32  -0.02    -0.00  -0.01   0.00    -0.00   0.00  -0.00
    11  53    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00   0.00  -0.00
    12   6     0.05   0.07  -0.03    -0.00  -0.00  -0.00     0.00  -0.00   0.00
    13   8    -0.01  -0.02   0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    14   8    -0.01  -0.02   0.01    -0.00   0.00   0.00     0.00  -0.00  -0.00
    15   6     0.00   0.00   0.00    -0.04  -0.04  -0.02    -0.01  -0.00  -0.00
    16   6    -0.00   0.00   0.00    -0.02   0.02  -0.06    -0.00   0.01  -0.01
    17   6    -0.00   0.00   0.00     0.02   0.02   0.23     0.00   0.00   0.02
    18   6    -0.00  -0.00  -0.00    -0.00   0.02  -0.09    -0.00   0.00  -0.01
    19   6    -0.00   0.00  -0.00     0.01  -0.01  -0.09    -0.00   0.00  -0.00
    20   6    -0.00  -0.00   0.00     0.01   0.02   0.01    -0.00   0.00   0.00
    21   1     0.00  -0.00   0.00    -0.00   0.02   0.02    -0.00   0.00  -0.00
    22   6    -0.00   0.00   0.00     0.02  -0.02   0.01     0.00  -0.00   0.00
    23   1     0.00   0.00   0.00     0.00  -0.00   0.01    -0.00   0.00  -0.02
    24   6     0.00  -0.00  -0.00    -0.02  -0.02  -0.13    -0.00  -0.00  -0.01
    25   1    -0.00   0.00   0.02     0.08   0.05   0.55     0.00   0.00   0.04
    26   1     0.00   0.00   0.02     0.07   0.04   0.55     0.00   0.00   0.03
    27   1     0.00   0.00   0.01     0.02   0.04   0.52     0.00   0.00   0.04
    28   6     0.00   0.00  -0.00    -0.01   0.00   0.00     0.15  -0.09  -0.17
    29   6    -0.00  -0.00  -0.00     0.01  -0.01   0.00    -0.08   0.11  -0.05
    30   6     0.00   0.00   0.00     0.00   0.00  -0.02    -0.06  -0.07   0.22
    31   6    -0.00  -0.00   0.00     0.00  -0.00  -0.01    -0.08  -0.04   0.18
    32   6     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.01   0.03
    33   6    -0.00  -0.00  -0.00    -0.01   0.00   0.00     0.10  -0.05  -0.16
    34   1     0.01   0.01   0.00    -0.01   0.03  -0.01     0.38   0.05   0.07
    35   1     0.00   0.01   0.00     0.00   0.03  -0.01     0.30   0.07   0.28
    36   1    -0.00  -0.00   0.00     0.01   0.01  -0.00     0.00   0.30   0.14
    37   1    -0.00  -0.00  -0.00    -0.00   0.01   0.00     0.10   0.26  -0.11
    38  16     0.00  -0.00  -0.00     0.00   0.00   0.01     0.03  -0.02   0.02
    39   6    -0.00   0.00  -0.00     0.01  -0.01   0.01    -0.15   0.12  -0.09
    40   1     0.00  -0.00   0.00     0.01  -0.01   0.00    -0.16   0.04  -0.11
    41   1    -0.01   0.00  -0.00     0.01  -0.01   0.00    -0.30   0.14  -0.16
    42   1     0.00  -0.00   0.00     0.02  -0.01   0.01    -0.16   0.04  -0.06
                     49                     50                     51
                      A                      A                      A
 Frequencies --    831.2217               833.0721               838.4624
 Red. masses --      2.1008                 2.0996                 9.3199
 Frc consts  --      0.8552                 0.8585                 3.8604
 IR Inten    --     29.3775                53.5742                85.9856
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.05  -0.01     0.02   0.05  -0.01     0.08   0.00   0.17
     2   6    -0.01   0.00   0.01    -0.01   0.00   0.02     0.15  -0.06  -0.20
     3   6    -0.01   0.01   0.01    -0.01   0.01   0.01     0.04  -0.01  -0.11
     4   6    -0.03  -0.12   0.01    -0.03  -0.12   0.01    -0.04  -0.05   0.01
     5   6     0.00   0.02   0.00     0.01   0.02   0.00    -0.15   0.05  -0.01
     6   6     0.01   0.03  -0.00     0.02   0.02  -0.00    -0.21   0.08  -0.02
     7   1    -0.08  -0.30  -0.00    -0.08  -0.28  -0.01     0.00  -0.09   0.18
     8   1    -0.04  -0.14   0.03    -0.04  -0.14   0.04    -0.04  -0.04  -0.36
     9   1     0.04   0.16  -0.01     0.04   0.16  -0.01     0.04   0.05   0.00
    10   1    -0.09  -0.31  -0.00    -0.08  -0.30   0.01    -0.22  -0.07  -0.29
    11  53    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
    12   6     0.10   0.16  -0.06     0.09   0.16  -0.07     0.22   0.06   0.38
    13   8    -0.02  -0.04   0.02    -0.01  -0.05   0.01    -0.31   0.20   0.05
    14   8    -0.04  -0.03   0.01    -0.04  -0.02   0.02     0.23  -0.23  -0.16
    15   6     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
    16   6     0.00  -0.01   0.01    -0.01   0.01  -0.01     0.01  -0.01  -0.01
    17   6     0.00  -0.00  -0.01    -0.00   0.00   0.01     0.00   0.00   0.01
    18   6     0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    19   6    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    20   6     0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00  -0.01   0.00
    21   1     0.00   0.00   0.01    -0.00   0.00  -0.01     0.00  -0.00  -0.01
    22   6    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.01  -0.00
    23   1    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
    24   6     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
    25   1    -0.00  -0.00  -0.01     0.00   0.00   0.01    -0.01  -0.00   0.01
    26   1    -0.00  -0.00  -0.02     0.01   0.00   0.02    -0.01   0.00   0.01
    27   1    -0.00  -0.00  -0.02    -0.00   0.00   0.02     0.01  -0.00   0.01
    28   6    -0.05  -0.03   0.02     0.05   0.04  -0.02     0.01   0.01  -0.00
    29   6     0.05   0.06   0.02    -0.05  -0.06  -0.02    -0.01  -0.01  -0.00
    30   6    -0.03  -0.06  -0.05     0.03   0.06   0.06     0.01   0.01   0.01
    31   6    -0.02  -0.06  -0.04     0.01   0.06   0.04     0.00   0.01   0.01
    32   6     0.02   0.04   0.00    -0.01  -0.04  -0.00    -0.00  -0.01  -0.00
    33   6    -0.04  -0.03   0.02     0.04   0.04  -0.02     0.01   0.01  -0.00
    34   1     0.07   0.26   0.05    -0.08  -0.29  -0.05    -0.03  -0.07  -0.01
    35   1     0.17   0.42   0.06    -0.17  -0.41  -0.06    -0.03  -0.06  -0.01
    36   1     0.22   0.40   0.07    -0.21  -0.39  -0.07    -0.03  -0.06  -0.01
    37   1     0.13   0.27   0.08    -0.15  -0.29  -0.09    -0.04  -0.08  -0.02
    38  16    -0.01  -0.00  -0.01     0.01   0.00   0.01    -0.00   0.00   0.00
    39   6     0.04   0.00   0.02    -0.04   0.00  -0.02    -0.01  -0.00  -0.00
    40   1     0.04  -0.11   0.02    -0.04   0.11  -0.02    -0.01   0.02  -0.00
    41   1    -0.12   0.02  -0.07     0.12  -0.02   0.07     0.03  -0.01   0.01
    42   1     0.09  -0.12   0.06    -0.09   0.12  -0.07    -0.01   0.02  -0.01
                     52                     53                     54
                      A                      A                      A
 Frequencies --    860.3086               871.8482               889.4606
 Red. masses --      1.2580                 1.2627                 6.2726
 Frc consts  --      0.5486                 0.5655                 2.9238
 IR Inten    --      3.8029                 0.2504                38.9051
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.01
     2   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.01   0.01
     3   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.01   0.01   0.00
     4   6    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.01  -0.01   0.00
     5   6    -0.00  -0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
     6   6    -0.00   0.00  -0.00    -0.00   0.00   0.00     0.00  -0.01   0.00
     7   1    -0.00  -0.01   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.01
     8   1    -0.00  -0.01  -0.00     0.00   0.00  -0.00    -0.02  -0.05   0.01
     9   1    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.05  -0.01
    10   1    -0.00  -0.01  -0.00    -0.00  -0.00  -0.00     0.03   0.06   0.01
    11  53    -0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    12   6     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.01  -0.00
    13   8    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.01  -0.00
    14   8     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.01   0.00   0.00
    15   6     0.00   0.00   0.00     0.01  -0.00  -0.00    -0.07   0.05   0.06
    16   6    -0.00  -0.00   0.00    -0.03   0.01   0.01     0.48  -0.09  -0.14
    17   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.11   0.01   0.03
    18   6    -0.00  -0.00  -0.00    -0.00   0.00  -0.08    -0.04  -0.12  -0.00
    19   6     0.00  -0.00   0.00     0.01   0.00   0.07    -0.07   0.14   0.02
    20   6    -0.00   0.00  -0.00     0.00   0.01  -0.07    -0.10  -0.22  -0.01
    21   1     0.00   0.00   0.01     0.04   0.05   0.52    -0.03  -0.13   0.03
    22   6     0.00  -0.00   0.00     0.01  -0.01   0.07    -0.19   0.19   0.01
    23   1    -0.00  -0.00  -0.01    -0.03  -0.05  -0.50    -0.10   0.13  -0.26
    24   6    -0.00   0.00   0.00    -0.01  -0.00   0.00     0.10   0.00  -0.04
    25   1     0.00   0.00   0.01     0.05   0.04   0.47    -0.31  -0.12   0.26
    26   1    -0.00  -0.00  -0.01    -0.01  -0.05  -0.48    -0.42   0.02  -0.06
    27   1    -0.00  -0.00  -0.00    -0.01   0.00  -0.02     0.11  -0.02   0.17
    28   6    -0.04  -0.07  -0.01     0.00   0.00   0.00    -0.00   0.00   0.01
    29   6     0.00   0.01   0.00    -0.00  -0.00  -0.00     0.01  -0.00  -0.00
    30   6     0.03   0.06   0.01     0.00  -0.00  -0.00    -0.01   0.00   0.01
    31   6     0.02   0.05   0.01     0.00  -0.00  -0.00    -0.00   0.00   0.01
    32   6     0.00   0.01   0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
    33   6    -0.04  -0.07  -0.01     0.00   0.00   0.00     0.00   0.00  -0.00
    34   1     0.24   0.50   0.10    -0.01  -0.01  -0.00     0.00  -0.01   0.02
    35   1    -0.19  -0.38  -0.10     0.00   0.00  -0.00    -0.02  -0.00   0.01
    36   1    -0.16  -0.34  -0.07     0.00   0.00   0.00    -0.02  -0.01  -0.01
    37   1     0.24   0.49   0.10    -0.01  -0.01  -0.00    -0.00  -0.01  -0.00
    38  16     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.04   0.03   0.02
    39   6     0.01   0.00   0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    40   1     0.01  -0.03   0.01    -0.00   0.00  -0.00     0.01  -0.00   0.01
    41   1    -0.04   0.01  -0.01     0.00  -0.00   0.00    -0.00   0.00   0.00
    42   1     0.01  -0.02   0.01     0.00   0.00  -0.00    -0.01   0.01  -0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --    904.9734               951.8505               974.9678
 Red. masses --      1.4536                 1.4514                 1.2894
 Frc consts  --      0.7014                 0.7748                 0.7222
 IR Inten    --      1.1338                 6.5047                 0.7415
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.02  -0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
     2   6     0.02   0.06  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
     3   6     0.03   0.09  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
     4   6    -0.02  -0.07   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     5   6     0.01   0.03  -0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
     6   6    -0.03  -0.11   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
     7   1     0.05   0.16  -0.01    -0.00  -0.00  -0.00     0.00   0.01   0.00
     8   1    -0.14  -0.44   0.02    -0.00   0.00   0.00     0.00   0.00  -0.00
     9   1    -0.17  -0.53   0.06     0.00   0.00  -0.00    -0.00  -0.01   0.00
    10   1     0.19   0.61  -0.00     0.00  -0.00  -0.00    -0.00  -0.01   0.00
    11  53    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
    12   6     0.04   0.06  -0.02    -0.00  -0.00   0.00     0.00   0.00  -0.00
    13   8    -0.01  -0.01   0.01    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
    14   8    -0.01  -0.01   0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
    15   6     0.00   0.00  -0.00    -0.02  -0.01  -0.01    -0.00  -0.00   0.00
    16   6    -0.01   0.00   0.00     0.02   0.00  -0.03     0.00   0.00  -0.00
    17   6    -0.00  -0.00  -0.00     0.01   0.01   0.08     0.00   0.00   0.00
    18   6     0.00   0.00  -0.00    -0.01  -0.01  -0.10    -0.00  -0.00  -0.00
    19   6     0.00  -0.00  -0.00    -0.01  -0.01  -0.11    -0.00  -0.00  -0.00
    20   6     0.00   0.00   0.00    -0.00  -0.01   0.01    -0.00  -0.00  -0.00
    21   1     0.00   0.00   0.00     0.04   0.05   0.55     0.00   0.00   0.01
    22   6     0.00  -0.00  -0.00    -0.01   0.01   0.01    -0.00   0.00   0.00
    23   1     0.00  -0.00   0.01     0.05   0.05   0.58     0.00   0.00   0.01
    24   6    -0.00   0.00   0.00     0.01   0.01   0.10     0.00   0.00   0.00
    25   1     0.01   0.00  -0.01    -0.01  -0.01  -0.03    -0.00  -0.00   0.01
    26   1     0.01  -0.00   0.00    -0.02  -0.00  -0.04    -0.00   0.00  -0.00
    27   1    -0.00   0.00  -0.01    -0.03  -0.04  -0.56    -0.00  -0.00  -0.01
    28   6    -0.00   0.00   0.00    -0.00  -0.00  -0.00     0.03   0.06   0.01
    29   6    -0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.01  -0.02  -0.00
    30   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00     0.04   0.08   0.02
    31   6     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.04  -0.08  -0.03
    32   6    -0.00   0.00   0.00     0.00  -0.00   0.00    -0.00  -0.01  -0.00
    33   6    -0.00   0.00   0.00     0.00   0.00  -0.00    -0.02  -0.05  -0.00
    34   1    -0.00  -0.00  -0.00     0.00   0.01   0.00    -0.20  -0.37  -0.09
    35   1     0.00   0.00   0.00     0.00   0.01   0.00    -0.25  -0.48  -0.11
    36   1     0.00   0.00  -0.00    -0.01  -0.01  -0.00     0.23   0.50   0.08
    37   1    -0.00  -0.00   0.00    -0.01  -0.01  -0.01     0.15   0.31   0.07
    38  16     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
    39   6     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.01   0.02   0.01
    40   1     0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.01  -0.09  -0.01
    41   1     0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.13   0.04  -0.08
    42   1     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.05  -0.10   0.05
                     58                     59                     60
                      A                      A                      A
 Frequencies --    989.7669              1003.5064              1011.5990
 Red. masses --      1.3927                 1.3605                 1.3867
 Frc consts  --      0.8039                 0.8072                 0.8361
 IR Inten    --      3.2771                 0.5005                 0.6812
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.09  -0.01    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     2   6     0.01   0.04   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
     3   6    -0.03  -0.10   0.00     0.00   0.00   0.00     0.00  -0.00   0.00
     4   6     0.01   0.04  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     5   6    -0.00   0.01   0.01    -0.00   0.00   0.00    -0.00   0.00   0.00
     6   6    -0.03  -0.09   0.00     0.00   0.00   0.00     0.00   0.00  -0.00
     7   1    -0.16  -0.51   0.01     0.00   0.00  -0.00     0.00   0.00  -0.00
     8   1    -0.07  -0.23   0.01     0.00   0.01  -0.00    -0.00   0.00   0.00
     9   1     0.18   0.54  -0.07     0.00  -0.01   0.00     0.00  -0.00   0.00
    10   1     0.16   0.52  -0.02    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    11  53     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
    12   6    -0.02  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.01  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    14   8     0.01   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    15   6     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    16   6    -0.00   0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    17   6    -0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.00   0.00   0.00     0.01  -0.03  -0.09
    19   6     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.01   0.03   0.08
    20   6     0.00   0.00   0.00    -0.00   0.00  -0.00     0.01   0.01   0.09
    21   1     0.00   0.00  -0.00    -0.00  -0.00  -0.01     0.04   0.01   0.47
    22   6     0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.01  -0.01  -0.10
    23   1     0.00  -0.00  -0.00     0.00   0.00   0.01    -0.04  -0.01  -0.47
    24   6    -0.00   0.00  -0.00     0.00   0.00   0.00    -0.02  -0.00   0.01
    25   1     0.00   0.00  -0.00     0.00   0.00   0.02    -0.04  -0.04  -0.48
    26   1     0.00  -0.00   0.00    -0.00  -0.00  -0.01     0.03   0.04   0.52
    27   1    -0.00   0.00   0.00     0.00  -0.00  -0.01    -0.02  -0.01  -0.04
    28   6     0.00   0.00   0.00     0.04   0.09   0.02     0.00   0.00   0.00
    29   6    -0.00   0.00  -0.00     0.00  -0.01  -0.00    -0.00  -0.00  -0.00
    30   6     0.00   0.00   0.00    -0.03  -0.06  -0.01    -0.00  -0.00   0.00
    31   6     0.00  -0.00  -0.00     0.03   0.07   0.02     0.00   0.00  -0.00
    32   6    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    33   6    -0.00  -0.00   0.00    -0.05  -0.09  -0.01    -0.00  -0.00   0.00
    34   1    -0.01  -0.01  -0.00    -0.26  -0.49  -0.12    -0.01  -0.01  -0.00
    35   1    -0.01  -0.01  -0.00     0.16   0.31   0.08     0.00   0.00   0.00
    36   1     0.00   0.01   0.00    -0.18  -0.37  -0.07    -0.00  -0.01  -0.00
    37   1     0.01   0.01   0.00     0.24   0.50   0.10     0.01   0.01   0.00
    38  16     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    39   6     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00  -0.00
    40   1     0.00  -0.00  -0.00     0.05  -0.04   0.05     0.00  -0.00   0.00
    41   1    -0.00   0.00  -0.00    -0.05   0.02   0.01    -0.00   0.00   0.00
    42   1     0.00  -0.00   0.00    -0.06   0.01  -0.00    -0.00   0.00  -0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1012.9925              1019.6047              1024.7839
 Red. masses --      1.4015                 5.6249                 3.7302
 Frc consts  --      0.8473                 3.4453                 2.3081
 IR Inten    --      2.1458                 1.9171                40.6503
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00  -0.00    -0.01  -0.00  -0.01    -0.10  -0.05  -0.20
     2   6    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.02   0.10   0.04
     3   6     0.00  -0.00   0.00     0.01  -0.01   0.00     0.23  -0.12   0.03
     4   6    -0.00  -0.00  -0.00    -0.00   0.00  -0.00    -0.03   0.01  -0.04
     5   6    -0.00   0.00   0.00    -0.01   0.00   0.01    -0.21   0.07   0.23
     6   6     0.00   0.00   0.00     0.00  -0.00  -0.00     0.07   0.01  -0.00
     7   1    -0.00  -0.00  -0.00    -0.00   0.01  -0.01     0.06   0.44  -0.23
     8   1     0.00   0.00  -0.00    -0.01  -0.01   0.00    -0.25  -0.46   0.01
     9   1     0.00  -0.00  -0.00     0.02  -0.00  -0.00     0.35   0.20  -0.07
    10   1     0.00  -0.00  -0.00     0.00  -0.01  -0.01     0.01  -0.22  -0.10
    11  53     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    12   6     0.00   0.00   0.00     0.00  -0.00   0.00     0.00  -0.01   0.01
    13   8    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.02   0.02   0.02
    14   8     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.03  -0.02  -0.00
    15   6    -0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    16   6     0.00  -0.00   0.00    -0.01  -0.00   0.00    -0.00   0.00   0.00
    17   6     0.00   0.00  -0.00    -0.02   0.00   0.00    -0.00   0.00  -0.00
    18   6    -0.00   0.00  -0.00     0.21  -0.31   0.04    -0.01   0.01  -0.00
    19   6    -0.00  -0.00   0.00     0.13   0.36  -0.05    -0.00  -0.01  -0.00
    20   6    -0.00  -0.00   0.00     0.02   0.07  -0.04     0.00   0.00   0.01
    21   1    -0.00   0.00   0.00     0.12  -0.40  -0.15    -0.01   0.01   0.01
    22   6    -0.00   0.00  -0.00     0.03  -0.06   0.01     0.00  -0.00   0.01
    23   1    -0.00  -0.00  -0.00     0.06   0.41   0.05    -0.00  -0.01   0.02
    24   6     0.00   0.00  -0.00    -0.34  -0.05   0.05     0.01   0.00  -0.01
    25   1    -0.00  -0.00  -0.00    -0.01   0.09   0.21    -0.00  -0.00  -0.04
    26   1    -0.00   0.00   0.00    -0.03  -0.09   0.00     0.00  -0.00  -0.04
    27   1     0.00   0.00   0.00    -0.36  -0.07  -0.10     0.02   0.01   0.05
    28   6     0.03  -0.01   0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
    29   6    -0.01   0.00   0.03    -0.00   0.00  -0.00     0.00  -0.00   0.00
    30   6    -0.01   0.01  -0.04    -0.00   0.00   0.00     0.00   0.00  -0.00
    31   6     0.02   0.01  -0.04     0.00  -0.00  -0.00    -0.01   0.00   0.00
    32   6    -0.02   0.01   0.04    -0.00   0.00   0.00     0.00  -0.00   0.00
    33   6     0.03  -0.02  -0.07     0.00  -0.00   0.00     0.00   0.00  -0.00
    34   1     0.07  -0.12   0.10     0.00  -0.00  -0.00     0.00   0.01   0.01
    35   1    -0.09   0.09  -0.02    -0.01   0.00   0.00     0.00  -0.01  -0.01
    36   1    -0.00  -0.06  -0.06     0.00   0.00  -0.01    -0.00   0.01   0.01
    37   1     0.10   0.05  -0.06     0.00   0.00   0.00     0.00  -0.01  -0.01
    38  16    -0.00   0.00  -0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
    39   6    -0.07   0.01   0.13    -0.00  -0.00   0.00     0.00   0.00  -0.00
    40   1    -0.46   0.26  -0.43    -0.01   0.00  -0.01     0.00  -0.00   0.00
    41   1     0.23  -0.11  -0.19     0.01  -0.00  -0.00    -0.00   0.00   0.00
    42   1     0.54  -0.19   0.06     0.01  -0.00   0.00    -0.01   0.00  -0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1026.1512              1026.2426              1037.9597
 Red. masses --      1.3357                 1.5882                 3.2955
 Frc consts  --      0.8287                 0.9855                 2.0919
 IR Inten    --      2.6774                15.7477                17.2882
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.03  -0.02    -0.01   0.09  -0.08    -0.00  -0.00  -0.00
     2   6    -0.01  -0.04   0.00    -0.04  -0.10   0.01    -0.00   0.00   0.00
     3   6     0.03   0.02   0.00     0.10   0.04   0.01     0.00  -0.00   0.00
     4   6    -0.00  -0.00  -0.01    -0.01  -0.00  -0.02     0.00  -0.00  -0.00
     5   6    -0.02   0.00   0.02    -0.07   0.02   0.07    -0.00   0.00   0.00
     6   6     0.00  -0.01   0.00     0.01  -0.03   0.00     0.00   0.00   0.00
     7   1    -0.07  -0.17  -0.01    -0.19  -0.44  -0.06     0.00   0.02  -0.00
     8   1     0.06   0.22  -0.01     0.16   0.58  -0.03    -0.01  -0.01   0.00
     9   1    -0.02  -0.15   0.02    -0.04  -0.39   0.06     0.01   0.01  -0.00
    10   1     0.03   0.07  -0.00     0.08   0.19  -0.01    -0.00  -0.02  -0.00
    11  53     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
    12   6     0.00   0.00   0.00     0.01   0.00   0.00    -0.00  -0.00  -0.00
    13   8    -0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
    14   8     0.00  -0.00  -0.00     0.01  -0.01  -0.00    -0.00   0.00   0.00
    15   6    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    16   6     0.00   0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    17   6    -0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
    18   6     0.01  -0.02  -0.04    -0.01   0.01   0.02    -0.00   0.00   0.00
    19   6     0.00   0.01  -0.03    -0.00  -0.01   0.01    -0.00  -0.00  -0.00
    20   6     0.01   0.01   0.08    -0.00  -0.00  -0.04    -0.00  -0.00  -0.00
    21   1     0.02   0.00   0.25    -0.01   0.00  -0.11    -0.01   0.00  -0.00
    22   6     0.01   0.00   0.08    -0.00  -0.00  -0.03    -0.00   0.00  -0.00
    23   1     0.02   0.04   0.22    -0.01  -0.02  -0.09    -0.00  -0.00   0.00
    24   6    -0.02  -0.01  -0.09     0.01   0.00   0.04     0.00  -0.00   0.00
    25   1    -0.04  -0.03  -0.49     0.02   0.02   0.21     0.00  -0.00   0.01
    26   1    -0.03  -0.05  -0.46     0.02   0.02   0.20    -0.00   0.00   0.00
    27   1     0.02   0.04   0.54    -0.00  -0.02  -0.23     0.00  -0.00  -0.00
    28   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00     0.11  -0.03  -0.16
    29   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.08   0.05  -0.04
    30   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.01   0.17
    31   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.16  -0.03  -0.19
    32   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.04   0.01  -0.02
    33   6    -0.00  -0.00   0.00     0.00   0.00   0.00    -0.07  -0.01   0.23
    34   1    -0.00  -0.00  -0.00     0.00   0.01  -0.00     0.00   0.12  -0.40
    35   1    -0.00  -0.00   0.00    -0.00  -0.01  -0.00    -0.35   0.18   0.20
    36   1     0.00   0.00  -0.00     0.00   0.01  -0.00    -0.00   0.02  -0.46
    37   1    -0.00   0.00   0.00    -0.00  -0.00   0.00    -0.37   0.10   0.24
    38  16     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.01  -0.01   0.01
    39   6     0.00   0.00  -0.00     0.00   0.00  -0.00     0.01   0.01   0.02
    40   1     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.01  -0.03  -0.02
    41   1    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00  -0.00  -0.03
    42   1    -0.00  -0.00   0.00    -0.00   0.00   0.00     0.10  -0.08   0.04
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1059.3815              1067.4059              1067.4450
 Red. masses --      2.1127                 1.8562                 1.8222
 Frc consts  --      1.3970                 1.2460                 1.2233
 IR Inten    --     20.1149                12.9110                11.8756
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00   0.00     0.06  -0.02   0.08    -0.06   0.02  -0.08
     2   6    -0.00   0.00   0.00    -0.10   0.03   0.09     0.10  -0.03  -0.08
     3   6    -0.00   0.00  -0.00    -0.02   0.01  -0.06     0.02  -0.01   0.06
     4   6     0.00  -0.00   0.00    -0.01  -0.00  -0.04     0.01   0.00   0.04
     5   6     0.00  -0.00  -0.00    -0.04   0.01   0.00     0.03  -0.01  -0.00
     6   6     0.00  -0.00  -0.00     0.09  -0.03  -0.04    -0.08   0.03   0.04
     7   1     0.00  -0.00   0.00     0.18  -0.07   0.04    -0.17   0.07  -0.04
     8   1    -0.00   0.00  -0.00    -0.22   0.10  -0.01     0.21  -0.09   0.01
     9   1    -0.00  -0.00  -0.01     0.00  -0.07  -0.39    -0.00   0.07   0.37
    10   1     0.00  -0.00  -0.00     0.14  -0.03  -0.33    -0.13   0.03   0.31
    11  53    -0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    12   6    -0.00   0.00   0.00     0.00  -0.00   0.01    -0.00   0.00  -0.01
    13   8    -0.00  -0.00  -0.00    -0.01   0.01   0.01     0.01  -0.01  -0.01
    14   8    -0.00   0.00  -0.00     0.01  -0.01  -0.00    -0.01   0.01   0.00
    15   6     0.00   0.01   0.01     0.00  -0.00  -0.00    -0.00   0.00   0.00
    16   6     0.04  -0.01  -0.01    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    17   6    -0.02  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
    18   6    -0.05  -0.06   0.01     0.00   0.00  -0.00    -0.00  -0.00   0.00
    19   6    -0.06   0.05  -0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    20   6    -0.01   0.18  -0.01     0.00  -0.00   0.00    -0.00   0.00  -0.00
    21   1    -0.31  -0.26   0.05     0.00   0.00  -0.00    -0.00  -0.00   0.00
    22   6     0.05  -0.17   0.01    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    23   1    -0.40   0.18   0.01     0.00  -0.00   0.00    -0.00   0.00   0.00
    24   6     0.15   0.02  -0.01    -0.00  -0.00   0.00     0.00   0.00  -0.00
    25   1    -0.38   0.34   0.01     0.00  -0.00  -0.00    -0.00   0.00   0.00
    26   1    -0.26  -0.42   0.06     0.00   0.00  -0.00    -0.00  -0.00   0.00
    27   1     0.17   0.02  -0.03    -0.00  -0.00   0.00     0.00  -0.00  -0.00
    28   6     0.00  -0.00   0.00     0.01   0.00  -0.01     0.01   0.00  -0.01
    29   6     0.00  -0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   6    -0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.01
    31   6    -0.00   0.00   0.00    -0.01  -0.03  -0.01    -0.01  -0.03  -0.01
    32   6     0.00   0.00  -0.00     0.04   0.10   0.02     0.05   0.10   0.02
    33   6    -0.00   0.00  -0.00    -0.02  -0.03   0.00    -0.02  -0.03   0.00
    34   1     0.00   0.00  -0.00    -0.00  -0.00  -0.02    -0.00  -0.00  -0.02
    35   1    -0.01   0.00   0.00    -0.02  -0.01   0.01    -0.02  -0.00   0.01
    36   1    -0.00   0.00  -0.00     0.06   0.14   0.01     0.06   0.14   0.01
    37   1    -0.00   0.00  -0.00     0.05   0.12   0.03     0.05   0.13   0.03
    38  16    -0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00  -0.00
    39   6    -0.00  -0.00   0.00    -0.05  -0.10  -0.02    -0.05  -0.10  -0.02
    40   1    -0.00   0.00  -0.00    -0.03   0.28   0.02    -0.04   0.29   0.02
    41   1     0.00  -0.00  -0.00     0.41  -0.15   0.27     0.43  -0.16   0.28
    42   1     0.00  -0.00   0.00    -0.14   0.31  -0.18    -0.15   0.32  -0.19
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1109.0822              1119.8115              1128.7492
 Red. masses --      1.5319                 3.5798                 1.7668
 Frc consts  --      1.1102                 2.6449                 1.3263
 IR Inten    --     14.5448                21.0732                 9.2553
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.05   0.02   0.04
     2   6     0.00  -0.00   0.00    -0.00   0.00   0.00    -0.05   0.02  -0.01
     3   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.05  -0.02   0.07
     4   6     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.09   0.02  -0.08
     5   6     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.02  -0.01  -0.12
     6   6    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.14  -0.05   0.00
     7   1     0.01  -0.00  -0.00     0.00  -0.00  -0.00    -0.44   0.15   0.22
     8   1     0.00  -0.00   0.00     0.00   0.00   0.00    -0.37   0.09  -0.28
     9   1    -0.00  -0.00  -0.01    -0.00   0.00   0.00    -0.01   0.09   0.64
    10   1    -0.00  -0.00  -0.00     0.00   0.01   0.01     0.16  -0.04  -0.03
    11  53     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    12   6    -0.00   0.00   0.00     0.00  -0.00   0.00     0.01   0.01   0.02
    13   8    -0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.01   0.01   0.01
    14   8    -0.00   0.00  -0.00     0.00  -0.00  -0.00     0.03  -0.02   0.01
    15   6    -0.01  -0.01  -0.01     0.01   0.01   0.00    -0.00  -0.00  -0.00
    16   6     0.01  -0.01   0.01    -0.00  -0.00   0.00     0.00  -0.00  -0.00
    17   6    -0.00   0.06  -0.00    -0.02  -0.00  -0.00    -0.00   0.00   0.00
    18   6     0.11  -0.03  -0.01    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    19   6    -0.09  -0.05   0.01     0.00  -0.00   0.00    -0.00  -0.00   0.00
    20   6    -0.04  -0.07   0.01     0.01   0.01  -0.00    -0.00  -0.00   0.00
    21   1     0.41   0.19  -0.05     0.01   0.01   0.00     0.01   0.00   0.00
    22   6     0.06  -0.04   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    23   1    -0.50   0.10   0.02     0.03  -0.01  -0.01    -0.01   0.00   0.00
    24   6    -0.02   0.08  -0.01    -0.00  -0.00   0.00    -0.00   0.00  -0.00
    25   1    -0.25   0.01   0.02     0.02  -0.00  -0.01    -0.00   0.00  -0.00
    26   1     0.27   0.11  -0.03     0.01   0.00  -0.00     0.00   0.00  -0.00
    27   1    -0.09   0.57  -0.04    -0.00  -0.01   0.00    -0.00   0.01  -0.00
    28   6     0.00  -0.00  -0.00     0.06  -0.02  -0.08     0.00  -0.00   0.00
    29   6     0.00  -0.00   0.00     0.31  -0.19   0.17    -0.00   0.00   0.00
    30   6    -0.00  -0.00   0.00    -0.02  -0.01   0.12    -0.00   0.00  -0.00
    31   6    -0.00   0.00  -0.00    -0.14   0.06   0.02     0.00  -0.00   0.00
    32   6    -0.00   0.00   0.00    -0.02   0.01  -0.02    -0.00  -0.00  -0.00
    33   6    -0.00   0.00  -0.00    -0.04   0.04  -0.11    -0.00   0.00  -0.00
    34   1     0.00   0.00  -0.00    -0.14   0.20  -0.49     0.00  -0.00   0.00
    35   1    -0.00   0.00   0.00    -0.39   0.15   0.16    -0.00   0.00  -0.00
    36   1    -0.00   0.00  -0.00    -0.30   0.20  -0.25     0.00  -0.00   0.00
    37   1    -0.01   0.00  -0.00    -0.22   0.12  -0.11    -0.00   0.00   0.00
    38  16    -0.00   0.00   0.00    -0.04   0.02  -0.02    -0.00  -0.00   0.00
    39   6     0.00  -0.00   0.00     0.02  -0.01   0.02     0.00   0.00  -0.00
    40   1     0.00   0.00   0.00     0.01  -0.03   0.00     0.00  -0.00   0.00
    41   1     0.00  -0.00   0.00     0.00  -0.01  -0.01    -0.00   0.00  -0.00
    42   1    -0.00   0.00  -0.00     0.04  -0.04   0.03    -0.00  -0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1143.5085              1174.2242              1175.1681
 Red. masses --      1.3024                 1.1081                 1.1406
 Frc consts  --      1.0034                 0.9002                 0.9280
 IR Inten    --     16.1375                 0.0774                 1.1391
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00  -0.00  -0.00     0.05  -0.02  -0.03
     2   6    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.04   0.01  -0.02
     3   6     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.02   0.01   0.01
     4   6    -0.00   0.00  -0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.04
     5   6     0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00   0.01
     6   6     0.00   0.00  -0.00     0.00   0.00   0.00    -0.01   0.00   0.05
     7   1    -0.00   0.00   0.00     0.01  -0.00  -0.01     0.64  -0.21  -0.28
     8   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.35   0.09  -0.27
     9   1    -0.00   0.00   0.00    -0.00   0.00   0.01    -0.06   0.05   0.31
    10   1     0.00  -0.00  -0.00    -0.00   0.00   0.01    -0.06   0.02   0.38
    11  53     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    12   6     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
    13   8     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.01   0.01   0.01
    14   8    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.01  -0.00  -0.00
    15   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
    16   6     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
    17   6     0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    18   6     0.00   0.00  -0.00    -0.01  -0.01   0.00    -0.00   0.00   0.00
    19   6    -0.00   0.00  -0.00     0.01  -0.01   0.00    -0.00   0.00  -0.00
    20   6    -0.00  -0.00  -0.00     0.04  -0.02  -0.00    -0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.13  -0.11   0.02     0.00   0.00  -0.00
    22   6     0.00   0.00  -0.00    -0.04  -0.03   0.00     0.00   0.00  -0.00
    23   1    -0.00   0.00   0.00     0.18  -0.08  -0.00    -0.01   0.00   0.00
    24   6     0.00  -0.00   0.00    -0.01   0.06  -0.00     0.00  -0.00   0.00
    25   1    -0.00   0.00   0.00     0.43  -0.17  -0.02    -0.01   0.00   0.00
    26   1     0.00   0.00  -0.00    -0.40  -0.31   0.05     0.01   0.01  -0.00
    27   1     0.00  -0.00  -0.00    -0.09   0.66  -0.04     0.00  -0.02   0.00
    28   6    -0.07   0.03  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    29   6    -0.00   0.01  -0.04    -0.00   0.00  -0.00    -0.00   0.00   0.00
    30   6     0.04  -0.03   0.05     0.00  -0.00  -0.00     0.00   0.00  -0.00
    31   6    -0.06   0.03  -0.02     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    32   6     0.01  -0.00  -0.03     0.00  -0.00   0.00    -0.00   0.00   0.00
    33   6     0.05  -0.03   0.06     0.00  -0.00   0.00     0.00  -0.00   0.00
    34   1    -0.24   0.19  -0.30    -0.00   0.00  -0.00     0.00   0.00   0.00
    35   1     0.45  -0.22   0.03     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    36   1    -0.26   0.19  -0.37    -0.00   0.00  -0.00     0.00  -0.00   0.00
    37   1     0.46  -0.24   0.04     0.00  -0.00   0.00     0.00  -0.00   0.00
    38  16     0.00  -0.00   0.01     0.00  -0.00  -0.00     0.00   0.00  -0.00
    39   6    -0.02   0.00   0.03    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    40   1    -0.08   0.03  -0.06    -0.00   0.00  -0.00     0.00  -0.00   0.00
    41   1     0.04  -0.02  -0.04    -0.00   0.00   0.00    -0.00   0.00   0.00
    42   1     0.09  -0.02   0.01    -0.00   0.00  -0.00    -0.00   0.00  -0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1180.3161              1200.9753              1208.8823
 Red. masses --      2.2799                 1.1162                 1.1137
 Frc consts  --      1.8714                 0.9486                 0.9589
 IR Inten    --     12.3485                 0.6270                 1.9225
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.00   0.03     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     2   6    -0.01  -0.00  -0.11    -0.00   0.00   0.00    -0.00   0.00   0.00
     3   6     0.04  -0.01   0.06    -0.00   0.00  -0.00     0.00   0.00   0.00
     4   6     0.08  -0.00   0.25    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
     5   6    -0.01   0.00   0.04    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     6   6    -0.04   0.01  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.01  -0.01   0.03     0.00  -0.00  -0.00    -0.00   0.00   0.00
     8   1    -0.54   0.16  -0.56     0.00  -0.00   0.00     0.00  -0.00   0.00
     9   1     0.05  -0.03   0.04    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
    10   1     0.02  -0.01  -0.50    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    11  53     0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    12   6    -0.01   0.01  -0.01     0.00  -0.00   0.00     0.00  -0.00   0.00
    13   8     0.04  -0.04  -0.06    -0.00   0.00   0.00     0.00   0.00   0.00
    14   8    -0.06   0.04  -0.01     0.00  -0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    16   6     0.00  -0.00  -0.00     0.01  -0.00  -0.00     0.00  -0.00   0.00
    17   6    -0.01  -0.00   0.00    -0.02  -0.00   0.00     0.00  -0.00   0.00
    18   6     0.00   0.00  -0.00     0.05   0.03  -0.01     0.00   0.00  -0.00
    19   6    -0.00  -0.00   0.00     0.04  -0.02   0.00     0.00  -0.00   0.00
    20   6     0.00   0.00  -0.00    -0.04   0.02   0.00    -0.00   0.00   0.00
    21   1     0.01   0.00  -0.00     0.43   0.32  -0.06     0.01   0.01  -0.00
    22   6     0.00  -0.00   0.00    -0.03  -0.03   0.00    -0.00  -0.00   0.00
    23   1     0.01  -0.01  -0.00     0.47  -0.19  -0.02     0.01  -0.00  -0.00
    24   6    -0.00   0.00  -0.00    -0.01  -0.00   0.00    -0.00  -0.00   0.00
    25   1     0.01  -0.00  -0.00    -0.47   0.19   0.02    -0.01   0.00   0.00
    26   1    -0.01  -0.01   0.00    -0.33  -0.27   0.05    -0.01  -0.00   0.00
    27   1    -0.00   0.01  -0.00    -0.01   0.00  -0.00    -0.00   0.00  -0.00
    28   6     0.00  -0.00   0.00    -0.00   0.00   0.00    -0.02   0.02  -0.04
    29   6     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.01   0.01  -0.01
    30   6    -0.00  -0.00   0.00     0.00  -0.00  -0.00    -0.04   0.02   0.01
    31   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.02  -0.02   0.04
    32   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.01   0.01  -0.01
    33   6    -0.00   0.00  -0.00    -0.00   0.00   0.00     0.04  -0.02  -0.00
    34   1    -0.00   0.00  -0.00     0.00  -0.00   0.01    -0.20   0.19  -0.38
    35   1    -0.00   0.00   0.00     0.01  -0.00  -0.00    -0.41   0.19   0.03
    36   1     0.00  -0.00   0.00    -0.00   0.00  -0.01     0.23  -0.20   0.43
    37   1     0.00   0.00  -0.00    -0.01   0.00   0.00     0.48  -0.23  -0.03
    38  16    -0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    39   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    40   1     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.01  -0.00   0.01
    41   1     0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    42   1     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.01  -0.00  -0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1234.9381              1246.8429              1279.7150
 Red. masses --      4.1643                 2.7728                 1.4827
 Frc consts  --      3.7418                 2.5398                 1.4307
 IR Inten    --     12.9179                 3.3925                 3.8452
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.03  -0.01   0.00
     2   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.03  -0.01  -0.02
     3   6    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.05  -0.01   0.04
     4   6    -0.00   0.00   0.00    -0.00  -0.00   0.00    -0.10   0.04   0.08
     5   6     0.00  -0.00   0.01    -0.00  -0.00   0.00    -0.07   0.02  -0.11
     6   6    -0.00   0.00  -0.01    -0.00  -0.00  -0.00     0.04  -0.01   0.02
     7   1     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.10   0.03   0.06
     8   1    -0.01   0.00  -0.01    -0.00   0.00  -0.00    -0.13   0.04  -0.16
     9   1    -0.00   0.00   0.01     0.00  -0.00  -0.00     0.14  -0.10  -0.63
    10   1     0.00   0.00  -0.03     0.00   0.00  -0.00    -0.04   0.03   0.69
    11  53     0.00   0.00   0.00     0.00  -0.00   0.00     0.00   0.00   0.00
    12   6     0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.01   0.01   0.00
    13   8     0.00   0.00   0.00    -0.00   0.00   0.00     0.01  -0.01  -0.02
    14   8     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
    15   6    -0.03  -0.07  -0.06     0.00  -0.00   0.00     0.00  -0.00  -0.00
    16   6    -0.24   0.04   0.08    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    17   6     0.40   0.08  -0.03     0.01   0.00  -0.00     0.00  -0.00   0.00
    18   6     0.05   0.01  -0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
    19   6     0.08  -0.01  -0.01     0.00  -0.00  -0.00     0.00   0.00  -0.00
    20   6    -0.08  -0.10   0.01    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    21   1    -0.28  -0.27   0.03    -0.01  -0.01   0.00    -0.00  -0.00   0.00
    22   6    -0.12   0.06   0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
    23   1    -0.29   0.16   0.04    -0.01   0.00   0.00    -0.01   0.00   0.00
    24   6     0.02   0.01  -0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
    25   1    -0.51   0.06   0.03    -0.01   0.00   0.00    -0.00  -0.00   0.00
    26   1    -0.40  -0.14   0.03    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    27   1     0.02  -0.06   0.01     0.00  -0.00   0.00    -0.00   0.00  -0.00
    28   6     0.01  -0.00  -0.01    -0.10   0.04   0.03     0.00  -0.00  -0.00
    29   6     0.01  -0.01   0.02     0.01  -0.00  -0.01    -0.00   0.00   0.00
    30   6     0.01  -0.01   0.00    -0.04   0.04  -0.10    -0.00   0.00  -0.00
    31   6    -0.01   0.01  -0.00     0.05  -0.03   0.04     0.00  -0.00  -0.00
    32   6    -0.01   0.00   0.00     0.26  -0.16   0.14    -0.00   0.00  -0.00
    33   6     0.00   0.00  -0.01     0.05  -0.03   0.03    -0.00   0.00   0.00
    34   1    -0.01   0.02  -0.04    -0.26   0.19  -0.26    -0.00   0.00  -0.00
    35   1     0.01  -0.00   0.00    -0.33   0.18  -0.09     0.00  -0.00  -0.00
    36   1    -0.00   0.00   0.00    -0.13   0.13  -0.33     0.00  -0.00   0.00
    37   1    -0.02   0.01  -0.01    -0.31   0.13   0.06    -0.00   0.00   0.00
    38  16     0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00   0.00   0.00
    39   6     0.00  -0.00  -0.00    -0.10   0.06  -0.05    -0.00   0.00   0.00
    40   1     0.01  -0.01   0.01    -0.22   0.16  -0.20     0.00  -0.00   0.00
    41   1     0.00   0.00   0.01    -0.21   0.08  -0.11     0.00  -0.00  -0.00
    42   1    -0.00  -0.00   0.00    -0.23   0.17  -0.08     0.00  -0.00  -0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1311.9878              1318.4547              1323.7293
 Red. masses --      5.9422                 3.7204                 7.7360
 Frc consts  --      6.0264                 3.8104                 7.9866
 IR Inten    --      2.8066                 3.0741                11.2041
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.00  -0.00    -0.02   0.01   0.01     0.26  -0.09  -0.10
     2   6    -0.01   0.00  -0.01     0.01  -0.00   0.01    -0.21   0.06  -0.17
     3   6    -0.00   0.00   0.01     0.00  -0.00  -0.02    -0.05   0.03   0.30
     4   6     0.01  -0.00  -0.00    -0.03   0.01   0.01     0.35  -0.11  -0.11
     5   6    -0.01   0.00  -0.01     0.02  -0.00   0.01    -0.27   0.06  -0.20
     6   6    -0.00   0.00   0.01     0.00  -0.00  -0.02    -0.04   0.02   0.29
     7   1    -0.02   0.01   0.01     0.02  -0.01  -0.01    -0.37   0.14   0.17
     8   1     0.01  -0.00   0.01    -0.02   0.01  -0.02     0.23  -0.08   0.20
     9   1     0.00  -0.00  -0.00     0.00   0.00   0.00     0.00  -0.04  -0.12
    10   1     0.00   0.00  -0.01    -0.00  -0.00   0.02     0.04   0.01  -0.26
    11  53    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    12   6    -0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.02
    13   8     0.00  -0.00   0.00     0.00  -0.00  -0.00    -0.01   0.02   0.04
    14   8    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.01   0.01  -0.02
    15   6     0.00   0.01   0.01    -0.01  -0.01  -0.01    -0.00  -0.00  -0.00
    16   6     0.02  -0.02  -0.00     0.03  -0.02   0.01    -0.00  -0.01  -0.00
    17   6    -0.02   0.03  -0.00    -0.07   0.32  -0.01    -0.00   0.05  -0.00
    18   6    -0.01  -0.01   0.00    -0.10  -0.12   0.01    -0.01  -0.01   0.00
    19   6     0.01  -0.01   0.00     0.11  -0.09   0.00     0.02  -0.01   0.00
    20   6     0.02  -0.00  -0.00     0.17  -0.08  -0.01     0.02  -0.01  -0.00
    21   1    -0.01  -0.02   0.00    -0.26  -0.25   0.03    -0.04  -0.04   0.01
    22   6    -0.01  -0.02   0.00    -0.12  -0.14   0.02    -0.02  -0.02   0.00
    23   1     0.05  -0.03  -0.00     0.37  -0.20  -0.01     0.04  -0.02  -0.00
    24   6    -0.00   0.01  -0.00    -0.02   0.14  -0.01    -0.00   0.02  -0.00
    25   1    -0.03   0.01   0.00    -0.41   0.14   0.02    -0.06   0.02   0.00
    26   1     0.06   0.03  -0.01     0.41   0.27  -0.05     0.05   0.04  -0.01
    27   1     0.00  -0.01   0.00     0.02  -0.10   0.01     0.00  -0.01   0.00
    28   6    -0.05   0.07  -0.20     0.00  -0.00   0.01     0.00  -0.00   0.01
    29   6    -0.18   0.03   0.36     0.01   0.00  -0.02     0.01  -0.00  -0.02
    30   6     0.19  -0.08  -0.08    -0.02   0.01   0.00    -0.01   0.00   0.00
    31   6    -0.06   0.08  -0.21     0.01  -0.01   0.01     0.00  -0.00   0.01
    32   6    -0.11   0.01   0.25     0.01  -0.00  -0.02     0.00   0.00  -0.01
    33   6     0.21  -0.09  -0.06    -0.01   0.01   0.00    -0.01   0.01   0.00
    34   1    -0.10   0.11  -0.29     0.00   0.00   0.00     0.01  -0.01   0.02
    35   1     0.27  -0.08  -0.08     0.00  -0.00   0.00    -0.01   0.00   0.00
    36   1     0.17  -0.13   0.20    -0.00   0.00  -0.00    -0.01   0.01  -0.02
    37   1    -0.33   0.16  -0.03     0.02  -0.01   0.00     0.01  -0.01   0.00
    38  16    -0.00  -0.00  -0.01     0.00  -0.00   0.00     0.00   0.00   0.00
    39   6     0.02   0.00  -0.06    -0.00  -0.00   0.00    -0.00   0.00   0.00
    40   1     0.14  -0.04   0.12    -0.01   0.00  -0.01    -0.00   0.00  -0.00
    41   1    -0.12   0.07   0.18     0.01  -0.01  -0.01     0.01  -0.00  -0.01
    42   1    -0.21   0.00  -0.00     0.02   0.00  -0.00     0.01  -0.00  -0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1336.2642              1351.8527              1397.5971
 Red. masses --      1.3530                 1.6054                11.1611
 Frc consts  --      1.4235                 1.7285                12.8446
 IR Inten    --      3.4419                 0.9608               488.5221
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
     2   6    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.06   0.02   0.01
     3   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.03  -0.02  -0.05
     4   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.04   0.00  -0.13
     5   6    -0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.02  -0.03
     6   6    -0.00  -0.00   0.00     0.00  -0.00   0.00     0.04  -0.01   0.08
     7   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.15  -0.05  -0.06
     8   1     0.00  -0.00   0.00     0.00  -0.00   0.00     0.24  -0.07   0.26
     9   1    -0.00  -0.00   0.00    -0.00   0.00   0.00     0.02   0.03   0.16
    10   1     0.00  -0.00  -0.00     0.00   0.00   0.00     0.06  -0.01  -0.01
    11  53    -0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
    12   6     0.00  -0.00  -0.00     0.00   0.00   0.00     0.21   0.05   0.64
    13   8    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.17  -0.22  -0.32
    14   8     0.00  -0.00  -0.00    -0.00   0.00  -0.00    -0.30   0.18  -0.09
    15   6     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.01   0.00  -0.01
    16   6     0.00  -0.00  -0.00     0.00  -0.00   0.01    -0.01   0.00   0.00
    17   6    -0.00  -0.00  -0.00     0.00   0.03  -0.00     0.00  -0.00  -0.00
    18   6     0.00   0.00  -0.00     0.11   0.06  -0.01     0.00   0.00  -0.00
    19   6    -0.00   0.00   0.00    -0.13   0.03   0.01     0.00  -0.00   0.00
    20   6    -0.00   0.00   0.00    -0.04   0.00   0.00    -0.00  -0.00   0.00
    21   1     0.00   0.00  -0.00    -0.45  -0.38   0.06     0.00  -0.00   0.00
    22   6     0.00   0.00  -0.00     0.04   0.01  -0.00     0.00   0.00  -0.00
    23   1    -0.00   0.00  -0.00     0.52  -0.23  -0.02    -0.01   0.00   0.00
    24   6     0.00  -0.00   0.00     0.02  -0.12   0.01    -0.00   0.00  -0.00
    25   1     0.00  -0.00  -0.00    -0.25   0.08   0.01     0.01  -0.00   0.00
    26   1    -0.00  -0.00   0.00     0.24   0.16  -0.02    -0.01  -0.01   0.00
    27   1    -0.00   0.00  -0.00    -0.05   0.34  -0.03     0.00  -0.01   0.00
    28   6     0.03  -0.03   0.05     0.00  -0.00   0.00    -0.00   0.00   0.00
    29   6    -0.02   0.00   0.05     0.00  -0.00   0.00     0.00   0.00  -0.00
    30   6    -0.06   0.03   0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
    31   6    -0.01   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    32   6     0.06  -0.01  -0.12    -0.00  -0.00   0.00     0.00  -0.00  -0.00
    33   6     0.00  -0.00   0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
    34   1    -0.22   0.20  -0.42    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    35   1     0.46  -0.23  -0.03    -0.00   0.00   0.00    -0.01   0.00   0.00
    36   1     0.19  -0.17   0.37    -0.00   0.00  -0.00     0.00  -0.00   0.00
    37   1    -0.40   0.20   0.03    -0.00   0.00  -0.00    -0.01   0.00   0.00
    38  16    -0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
    39   6    -0.02   0.00   0.03    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    40   1    -0.07  -0.00  -0.05     0.00  -0.00   0.00     0.00  -0.01   0.01
    41   1     0.07  -0.04  -0.11     0.00   0.00   0.00     0.01  -0.00   0.00
    42   1     0.11   0.02  -0.01     0.00  -0.00   0.00     0.01  -0.01   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1412.6505              1435.2488              1469.0290
 Red. masses --      1.2782                 2.3503                 2.1613
 Frc consts  --      1.5029                 2.8525                 2.7480
 IR Inten    --      0.2231                 1.0144                22.1777
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.11   0.04   0.07
     2   6     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.07   0.02  -0.14
     3   6    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.10  -0.03   0.00
     4   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.09   0.04   0.10
     5   6     0.00  -0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.11
     6   6    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.07  -0.02   0.11
     7   1     0.00  -0.00  -0.00     0.01  -0.00  -0.00     0.58  -0.20  -0.22
     8   1    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.46  -0.13   0.29
     9   1    -0.00  -0.00  -0.00     0.00  -0.00   0.00     0.11  -0.03   0.05
    10   1    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.15  -0.05  -0.34
    11  53    -0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
    12   6    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.02   0.01  -0.03
    13   8    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    14   8     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.02  -0.02   0.01
    15   6    -0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    16   6     0.00  -0.00  -0.00     0.00  -0.01  -0.00    -0.00  -0.00  -0.00
    17   6    -0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
    18   6    -0.00  -0.00   0.00     0.00   0.00   0.00    -0.00   0.00   0.00
    19   6     0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
    20   6     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    21   1     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
    22   6    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    23   1    -0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
    24   6    -0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    25   1    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.01   0.01   0.00
    26   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.01   0.01  -0.00
    27   1     0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00   0.01  -0.00
    28   6    -0.00  -0.00   0.01     0.13  -0.07   0.05    -0.00   0.00  -0.00
    29   6    -0.00   0.00  -0.00    -0.05   0.00   0.09    -0.00   0.00   0.00
    30   6    -0.01   0.01  -0.01    -0.10   0.07  -0.08     0.00  -0.00   0.00
    31   6     0.01  -0.01   0.02     0.13  -0.07   0.05    -0.00   0.00  -0.00
    32   6     0.02  -0.01   0.01    -0.06   0.01   0.09     0.00   0.00  -0.00
    33   6     0.01  -0.00  -0.01    -0.11   0.07  -0.09     0.00  -0.00   0.00
    34   1    -0.03   0.03  -0.04    -0.07   0.11  -0.35     0.00  -0.00   0.00
    35   1    -0.03   0.02  -0.01     0.32  -0.14  -0.13    -0.00   0.00   0.00
    36   1    -0.03   0.03  -0.05    -0.08   0.11  -0.36    -0.00  -0.00   0.00
    37   1    -0.04   0.02  -0.00     0.33  -0.14  -0.13    -0.00   0.00   0.00
    38  16     0.00  -0.00  -0.00     0.00  -0.00  -0.01    -0.00  -0.00   0.00
    39   6    -0.11   0.08  -0.07     0.04  -0.01  -0.05    -0.00   0.00   0.00
    40   1     0.19  -0.34   0.33     0.01   0.22  -0.06     0.00  -0.00   0.00
    41   1     0.54  -0.03   0.30    -0.20   0.11   0.36     0.00  -0.00  -0.01
    42   1     0.29  -0.47   0.10    -0.15  -0.20   0.09     0.00   0.01  -0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1474.1477              1477.4521              1480.6678
 Red. masses --      1.0575                 2.2608                 1.1428
 Frc consts  --      1.3540                 2.9076                 1.4762
 IR Inten    --     16.1209                14.3106                25.7233
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     2   6    -0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
     3   6     0.00   0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
     4   6    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     5   6     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
     6   6    -0.00   0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
     7   1     0.00  -0.00  -0.00    -0.01   0.00   0.01     0.00  -0.00  -0.00
     8   1     0.00  -0.00   0.00    -0.01   0.00  -0.00     0.00  -0.00   0.00
     9   1     0.00  -0.00  -0.00    -0.00   0.00   0.01     0.00  -0.00   0.00
    10   1     0.00  -0.00  -0.00    -0.00   0.00   0.01     0.00  -0.00  -0.00
    11  53     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    12   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    13   8    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
    14   8     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    15   6    -0.00  -0.00  -0.00     0.02   0.03   0.03    -0.00  -0.00  -0.00
    16   6     0.00   0.00   0.00    -0.02  -0.01  -0.03    -0.00   0.00   0.00
    17   6    -0.00   0.00   0.00     0.02  -0.15   0.01    -0.00   0.00   0.00
    18   6     0.00  -0.00  -0.00    -0.10   0.05   0.00    -0.00  -0.00  -0.00
    19   6     0.00  -0.00   0.00     0.09   0.07  -0.01     0.00  -0.00   0.00
    20   6    -0.00  -0.00   0.00     0.15   0.02  -0.01    -0.00  -0.00   0.00
    21   1    -0.00  -0.00   0.00     0.05   0.18  -0.02    -0.00  -0.00   0.00
    22   6    -0.00  -0.00  -0.00    -0.15  -0.02   0.01    -0.00  -0.00   0.00
    23   1     0.00  -0.00   0.00    -0.14   0.18   0.01     0.00  -0.00  -0.00
    24   6     0.00   0.00  -0.00     0.02  -0.12   0.01     0.00   0.00  -0.00
    25   1     0.00  -0.00   0.00    -0.38   0.25   0.01     0.00  -0.00   0.00
    26   1    -0.00  -0.00   0.00     0.27   0.33  -0.05     0.00   0.00  -0.00
    27   1     0.00  -0.00   0.00    -0.09   0.63  -0.04     0.00  -0.00   0.00
    28   6    -0.01   0.01   0.01    -0.00   0.00  -0.00    -0.03   0.01   0.01
    29   6     0.01  -0.00  -0.02    -0.00   0.00  -0.00     0.03  -0.00  -0.04
    30   6     0.00  -0.00   0.01    -0.00   0.00   0.00     0.00  -0.01   0.04
    31   6    -0.01   0.01  -0.00     0.00   0.00  -0.00    -0.03   0.02  -0.03
    32   6     0.00  -0.02  -0.01     0.00  -0.00   0.00     0.02   0.00  -0.03
    33   6     0.02  -0.01   0.01    -0.00  -0.00   0.00     0.03  -0.02   0.02
    34   1    -0.01  -0.00   0.01     0.00  -0.00   0.00    -0.01  -0.01   0.06
    35   1    -0.02   0.01   0.01     0.00  -0.00   0.00    -0.01  -0.00   0.04
    36   1     0.00  -0.01   0.03     0.00  -0.00   0.00     0.06  -0.06   0.14
    37   1    -0.06   0.03   0.01     0.00  -0.00   0.00    -0.09   0.04   0.03
    38  16     0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    39   6    -0.03  -0.04  -0.03    -0.00  -0.00  -0.00     0.04   0.00  -0.02
    40   1     0.22   0.56   0.37    -0.00   0.00  -0.00    -0.22   0.26  -0.35
    41   1    -0.39   0.10   0.17    -0.00   0.00   0.00    -0.09   0.12   0.57
    42   1     0.53  -0.05  -0.14     0.00  -0.00   0.00    -0.27  -0.47   0.28
                     94                     95                     96
                      A                      A                      A
 Frequencies --   1494.0060              1528.4547              1538.1975
 Red. masses --      2.4952                 2.2925                 2.4724
 Frc consts  --      3.2814                 3.1555                 3.4467
 IR Inten    --      9.8713                26.9051               107.3697
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.00   0.10     0.00  -0.00   0.00     0.00  -0.00  -0.00
     2   6    -0.10   0.03  -0.01    -0.00   0.00  -0.00     0.00  -0.00   0.00
     3   6     0.03  -0.02  -0.15     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     4   6     0.13  -0.03   0.12     0.00  -0.00   0.00     0.00  -0.00   0.00
     5   6    -0.15   0.04  -0.01    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     6   6     0.06  -0.02  -0.16     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     7   1    -0.03   0.01   0.15    -0.00  -0.00   0.00     0.00   0.00  -0.00
     8   1     0.27  -0.07   0.31     0.00  -0.00   0.00     0.00   0.00   0.00
     9   1    -0.05   0.05   0.54     0.00   0.00   0.00    -0.00   0.00   0.00
    10   1    -0.04   0.02   0.61    -0.00   0.00   0.01    -0.00  -0.00   0.00
    11  53     0.00  -0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6    -0.01  -0.01  -0.02     0.00  -0.00   0.00     0.00  -0.00  -0.00
    13   8     0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    14   8    -0.01   0.01  -0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
    15   6     0.00   0.00   0.00    -0.02  -0.03  -0.03    -0.01  -0.01  -0.01
    16   6    -0.00  -0.00  -0.00    -0.02   0.03   0.03     0.01   0.01   0.01
    17   6    -0.00   0.00   0.00     0.14   0.01  -0.01    -0.01  -0.00   0.00
    18   6     0.00   0.00  -0.00    -0.07  -0.11   0.01     0.00   0.01  -0.00
    19   6    -0.00  -0.00   0.00    -0.09   0.09  -0.00     0.01  -0.00   0.00
    20   6    -0.00  -0.00   0.00    -0.11   0.10   0.00     0.01  -0.00  -0.00
    21   1    -0.01  -0.01   0.00     0.42   0.25  -0.05    -0.02  -0.01   0.00
    22   6     0.00   0.00  -0.00    -0.09  -0.12   0.02     0.00   0.01  -0.00
    23   1    -0.00  -0.00   0.00     0.41  -0.09  -0.02    -0.02   0.01  -0.00
    24   6    -0.00   0.00  -0.00     0.10   0.01  -0.01    -0.01  -0.00   0.00
    25   1     0.00  -0.00   0.00     0.44  -0.11  -0.02    -0.02   0.01   0.00
    26   1    -0.01  -0.01   0.00     0.40   0.25  -0.05    -0.02  -0.01   0.00
    27   1     0.00  -0.01   0.00     0.12   0.05  -0.01    -0.01   0.00  -0.00
    28   6     0.00   0.00  -0.00     0.00  -0.00   0.01     0.05  -0.06   0.16
    29   6    -0.00   0.00   0.00    -0.00   0.00  -0.00    -0.10   0.07  -0.07
    30   6     0.00  -0.00   0.00     0.01  -0.00  -0.00     0.15  -0.07  -0.04
    31   6     0.00   0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.02   0.11
    32   6     0.00  -0.00   0.00    -0.01   0.00  -0.00    -0.12   0.07  -0.07
    33   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.10  -0.04  -0.06
    34   1     0.00  -0.00   0.00    -0.01   0.01  -0.02    -0.26   0.20  -0.38
    35   1    -0.00   0.00  -0.00    -0.02   0.01  -0.00    -0.45   0.23  -0.01
    36   1    -0.00  -0.00  -0.00    -0.01   0.01  -0.01    -0.23   0.17  -0.28
    37   1     0.00  -0.00   0.00    -0.02   0.01  -0.00    -0.38   0.20  -0.05
    38  16     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
    39   6    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.04  -0.02   0.02
    40   1     0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.01  -0.04
    41   1    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.01   0.02
    42   1     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.03  -0.02   0.04
                     97                     98                     99
                      A                      A                      A
 Frequencies --   1575.2809              1628.4949              1634.2695
 Red. masses --     10.3443                 6.3934                 6.3457
 Frc consts  --     15.1240                 9.9897                 9.9856
 IR Inten    --     25.4682                31.3073                 1.0781
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.00   0.00     0.37  -0.12  -0.14    -0.01   0.00   0.00
     2   6    -0.02   0.00  -0.01    -0.25   0.08   0.00     0.01  -0.00  -0.00
     3   6     0.01  -0.00   0.00     0.14  -0.05  -0.19    -0.00   0.00   0.01
     4   6    -0.00   0.00   0.00    -0.25   0.09   0.13     0.01  -0.00  -0.00
     5   6    -0.00  -0.00  -0.00     0.18  -0.05   0.04    -0.01   0.00  -0.00
     6   6    -0.00  -0.00  -0.01    -0.16   0.05   0.11     0.00  -0.00  -0.00
     7   1    -0.01   0.00   0.01    -0.46   0.16   0.22     0.01  -0.00  -0.01
     8   1     0.02  -0.01   0.02     0.06  -0.00   0.30    -0.00  -0.00  -0.01
     9   1     0.00  -0.00   0.01     0.08  -0.00   0.31    -0.00   0.00  -0.01
    10   1    -0.00   0.01   0.03    -0.16   0.05  -0.10     0.00  -0.00   0.00
    11  53     0.00   0.00   0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
    12   6    -0.00   0.00   0.00    -0.10   0.08   0.01     0.00  -0.00  -0.00
    13   8     0.00  -0.00  -0.00     0.02  -0.03  -0.04    -0.00   0.00   0.00
    14   8     0.00  -0.00   0.00     0.06  -0.04   0.02    -0.00   0.00  -0.00
    15   6    -0.24  -0.40  -0.37     0.00   0.01   0.01     0.01   0.01   0.01
    16   6     0.29   0.46   0.39    -0.00  -0.01  -0.01    -0.01  -0.01  -0.01
    17   6    -0.12  -0.04  -0.02     0.00  -0.00   0.00     0.01  -0.02   0.00
    18   6    -0.05   0.00   0.00     0.00   0.00  -0.00     0.01   0.01  -0.00
    19   6     0.08  -0.03   0.01    -0.00   0.00  -0.00    -0.01   0.01  -0.00
    20   6     0.05   0.03  -0.00    -0.00  -0.00   0.00     0.00  -0.01   0.00
    21   1    -0.02   0.04  -0.01    -0.00  -0.00   0.00    -0.02  -0.01   0.00
    22   6     0.00   0.07  -0.00    -0.00  -0.00  -0.00    -0.00  -0.02   0.00
    23   1    -0.21   0.08  -0.05     0.00  -0.00   0.00     0.02   0.00   0.00
    24   6    -0.01  -0.10   0.01     0.00   0.00  -0.00    -0.00   0.03  -0.00
    25   1    -0.10   0.10   0.00     0.00  -0.00   0.00    -0.01  -0.01   0.00
    26   1    -0.09   0.02   0.00     0.00  -0.00  -0.00     0.02  -0.00  -0.00
    27   1    -0.06   0.21  -0.02     0.00  -0.00   0.00     0.01  -0.04   0.00
    28   6     0.01  -0.00   0.00    -0.00  -0.00   0.01    -0.02  -0.04   0.23
    29   6     0.02  -0.01   0.01     0.00  -0.00  -0.01     0.16  -0.02  -0.30
    30   6    -0.02   0.01   0.01    -0.01   0.00   0.00    -0.19   0.07   0.14
    31   6    -0.00   0.01  -0.03     0.00  -0.00  -0.01     0.03   0.03  -0.23
    32   6     0.01  -0.01   0.04    -0.01   0.00   0.01    -0.18   0.02   0.33
    33   6    -0.01   0.01  -0.01     0.01  -0.00  -0.00     0.18  -0.06  -0.15
    34   1     0.00   0.01  -0.01    -0.01   0.00  -0.00    -0.23   0.14  -0.13
    35   1     0.07  -0.04   0.00     0.01  -0.01   0.00     0.25  -0.16   0.13
    36   1     0.04  -0.03   0.04     0.01  -0.00   0.00     0.24  -0.14   0.10
    37   1     0.05  -0.02  -0.01    -0.01   0.00  -0.00    -0.22   0.13  -0.14
    38  16    -0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.01
    39   6    -0.00   0.00  -0.01     0.00  -0.00  -0.00     0.01  -0.00  -0.03
    40   1     0.01  -0.02   0.02     0.00  -0.01   0.00     0.14  -0.17   0.15
    41   1    -0.00  -0.00  -0.02     0.00  -0.00  -0.00     0.01  -0.02  -0.14
    42   1    -0.00   0.03  -0.02    -0.00   0.01  -0.00    -0.09   0.19  -0.09
                    100                    101                    102
                      A                      A                      A
 Frequencies --   1645.0490              1653.0061              1666.2961
 Red. masses --      5.9975                 6.4644                 5.9884
 Frc consts  --      9.5626                10.4070                 9.7963
 IR Inten    --      1.5086                24.2168                26.4909
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00  -0.00     0.05  -0.01   0.16    -0.00   0.00  -0.00
     2   6     0.00   0.00   0.00    -0.20   0.05  -0.28     0.00  -0.00   0.00
     3   6     0.00  -0.00  -0.00     0.04   0.00   0.34    -0.00   0.00  -0.00
     4   6    -0.00   0.00   0.00    -0.08   0.01  -0.18     0.00  -0.00   0.00
     5   6    -0.00  -0.00  -0.00     0.16  -0.04   0.23    -0.00   0.00  -0.00
     6   6    -0.00   0.00   0.00    -0.02  -0.00  -0.32     0.00  -0.00   0.00
     7   1    -0.00   0.00  -0.00     0.10  -0.03   0.17     0.00  -0.00  -0.00
     8   1    -0.00   0.00   0.00     0.36  -0.12   0.18    -0.00   0.00  -0.00
     9   1    -0.00   0.00   0.00     0.15  -0.07  -0.32    -0.00   0.00   0.00
    10   1     0.00   0.00  -0.00    -0.12   0.04   0.38     0.00  -0.00  -0.00
    11  53     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    12   6     0.01  -0.00  -0.00     0.01   0.00   0.02    -0.01   0.01   0.00
    13   8    -0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
    14   8    -0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
    15   6    -0.02  -0.04  -0.03     0.00   0.01   0.01     0.01   0.01   0.01
    16   6     0.02   0.06   0.04    -0.00  -0.00  -0.00     0.02  -0.00  -0.01
    17   6     0.04  -0.30   0.01    -0.00  -0.00   0.00    -0.20  -0.04   0.01
    18   6     0.06   0.20  -0.02     0.00   0.00  -0.00     0.29   0.13  -0.03
    19   6    -0.14   0.18  -0.00     0.00   0.00  -0.00     0.30  -0.03  -0.02
    20   6     0.12  -0.20   0.01    -0.00  -0.00   0.00    -0.30   0.03   0.02
    21   1    -0.30  -0.06   0.03    -0.01  -0.00   0.00    -0.25  -0.30   0.04
    22   6    -0.03  -0.22   0.02    -0.00  -0.00   0.00    -0.28  -0.13   0.03
    23   1     0.30   0.01  -0.02     0.00   0.00   0.00    -0.28   0.21  -0.00
    24   6    -0.06   0.38  -0.03     0.00   0.00  -0.00     0.15   0.04  -0.01
    25   1    -0.25  -0.09   0.02     0.00  -0.00   0.00     0.27  -0.21  -0.00
    26   1     0.25  -0.04  -0.02     0.00   0.00  -0.00     0.22   0.27  -0.04
    27   1     0.06  -0.47   0.04     0.00  -0.01   0.00     0.18   0.00  -0.02
    28   6     0.01  -0.00  -0.01    -0.00   0.00  -0.00     0.01  -0.01   0.01
    29   6    -0.01   0.00   0.02     0.00  -0.00   0.00    -0.01   0.00  -0.00
    30   6     0.02  -0.01  -0.01    -0.00   0.00  -0.00     0.01  -0.01   0.00
    31   6    -0.01   0.00   0.01     0.00  -0.00   0.01    -0.01   0.01  -0.01
    32   6     0.02  -0.00  -0.02    -0.00   0.00  -0.00     0.01  -0.01   0.00
    33   6    -0.02   0.01   0.01     0.00  -0.00   0.00    -0.02   0.01  -0.00
    34   1     0.01  -0.01  -0.00     0.00  -0.00   0.00     0.00   0.00  -0.01
    35   1    -0.02   0.01  -0.01     0.00  -0.00  -0.00    -0.01   0.01   0.00
    36   1    -0.01   0.00   0.00    -0.00   0.00  -0.01     0.00  -0.01   0.02
    37   1     0.02  -0.01   0.01    -0.01   0.00   0.00     0.02  -0.01  -0.00
    38  16    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    39   6    -0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    40   1    -0.01   0.01  -0.01    -0.00   0.00  -0.00    -0.00   0.00   0.00
    41   1    -0.00   0.00   0.01     0.00  -0.00   0.00    -0.00   0.00  -0.00
    42   1     0.01  -0.01   0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   1671.9122              1690.8836              3041.7225
 Red. masses --      6.2470                12.3249                 1.0388
 Frc consts  --     10.2884                20.7615                 5.6628
 IR Inten    --      0.6485              1260.9371                44.7539
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00  -0.00     0.08  -0.03  -0.03     0.00  -0.00   0.00
     2   6     0.00  -0.00   0.00    -0.07   0.02  -0.01    -0.00   0.00   0.00
     3   6    -0.00   0.00  -0.01     0.06  -0.02  -0.05    -0.00   0.00  -0.00
     4   6     0.00  -0.00   0.00    -0.13   0.06   0.06    -0.00  -0.00   0.00
     5   6    -0.00   0.00  -0.00     0.06  -0.02  -0.01    -0.00  -0.00  -0.00
     6   6     0.00  -0.00   0.00    -0.04   0.01   0.04    -0.00  -0.00  -0.00
     7   1     0.00  -0.00  -0.00    -0.08   0.03   0.04    -0.00   0.00  -0.00
     8   1    -0.01   0.00  -0.00     0.04  -0.01   0.10     0.00  -0.00  -0.00
     9   1    -0.00   0.00   0.00     0.06   0.00   0.12     0.00  -0.00   0.00
    10   1     0.00   0.00  -0.01    -0.03   0.01  -0.06     0.00  -0.00   0.00
    11  53     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
    12   6    -0.00   0.00   0.00     0.65  -0.48  -0.21     0.00  -0.00   0.00
    13   8     0.00  -0.00  -0.00    -0.14   0.15   0.18    -0.00   0.00  -0.00
    14   8     0.00  -0.00   0.00    -0.30   0.19  -0.03    -0.00   0.00  -0.00
    15   6    -0.00  -0.01  -0.01    -0.01  -0.00   0.00     0.00  -0.00  -0.00
    16   6     0.00   0.01   0.01     0.01  -0.00  -0.00    -0.00  -0.00   0.00
    17   6    -0.01  -0.01  -0.00    -0.01   0.01   0.00    -0.00  -0.00  -0.00
    18   6     0.02   0.01  -0.00     0.01  -0.00  -0.00     0.00  -0.00  -0.00
    19   6     0.01   0.00  -0.00     0.01  -0.00  -0.00     0.00   0.00  -0.00
    20   6    -0.01  -0.00   0.00    -0.01   0.00   0.00     0.00   0.00  -0.00
    21   1    -0.02  -0.02   0.00    -0.00  -0.01   0.00    -0.00   0.00   0.00
    22   6    -0.01  -0.01   0.00    -0.01  -0.00   0.00     0.00  -0.00   0.00
    23   1    -0.01   0.01  -0.00    -0.01   0.01  -0.00     0.00   0.00  -0.00
    24   6     0.01   0.01  -0.00     0.01  -0.00   0.00     0.00  -0.00   0.00
    25   1     0.01  -0.01   0.00     0.01  -0.01  -0.00    -0.00  -0.00   0.00
    26   1     0.02   0.01  -0.00     0.00   0.01  -0.00    -0.00   0.00  -0.00
    27   1     0.01  -0.01  -0.00     0.00   0.01  -0.00    -0.00  -0.00   0.00
    28   6    -0.18   0.13  -0.18    -0.00   0.00  -0.00     0.00  -0.00   0.00
    29   6     0.10  -0.07   0.07     0.00  -0.00   0.00    -0.00   0.00  -0.00
    30   6    -0.24   0.13  -0.07    -0.00   0.00  -0.00     0.00  -0.00   0.00
    31   6     0.20  -0.15   0.23     0.00  -0.00   0.00    -0.00   0.00  -0.00
    32   6    -0.19   0.12  -0.12    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    33   6     0.29  -0.15   0.05     0.00  -0.00   0.00    -0.00   0.00  -0.00
    34   1     0.05  -0.08   0.28     0.00  -0.00   0.01    -0.00   0.00   0.00
    35   1     0.25  -0.11  -0.11     0.00  -0.00  -0.00     0.00   0.00  -0.00
    36   1    -0.12   0.14  -0.36     0.00   0.00  -0.00     0.00  -0.00  -0.00
    37   1    -0.37   0.17   0.10    -0.00   0.00   0.00     0.00  -0.00   0.01
    38  16     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
    39   6     0.03  -0.02   0.02    -0.00  -0.00  -0.00     0.03  -0.04   0.02
    40   1     0.00  -0.01  -0.03     0.00   0.00   0.00    -0.39  -0.03   0.28
    41   1     0.02  -0.01   0.03    -0.00   0.00   0.00     0.17   0.69  -0.11
    42   1    -0.01  -0.03   0.04     0.00  -0.00   0.00    -0.10  -0.22  -0.44
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3108.0577              3133.1265              3181.6916
 Red. masses --      1.0992                 1.1034                 1.0895
 Frc consts  --      6.2559                 6.3819                 6.4982
 IR Inten    --     25.3595                27.5906                16.9110
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     2   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
     3   6     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
     4   6     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
     5   6    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
     6   6     0.00  -0.00   0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
     7   1    -0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
     8   1     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
     9   1     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    10   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    11  53    -0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    12   6    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
    13   8     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
    14   8     0.00  -0.00   0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
    15   6    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
    16   6     0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
    17   6     0.00   0.00   0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    18   6    -0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    19   6     0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    20   6     0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    21   1     0.00  -0.00  -0.00     0.00  -0.00   0.00     0.01  -0.01   0.00
    22   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
    23   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    24   6    -0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    25   1     0.00   0.00   0.00     0.00   0.00  -0.00     0.00   0.01  -0.00
    26   1     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    27   1     0.00   0.00  -0.00     0.00   0.00   0.00    -0.01  -0.00   0.00
    28   6     0.00   0.00   0.00    -0.00  -0.00   0.00    -0.02   0.01   0.02
    29   6    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    30   6     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
    31   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    32   6     0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    33   6     0.00   0.00   0.00    -0.00   0.00  -0.00     0.00   0.01  -0.08
    34   1    -0.00   0.00  -0.00     0.00  -0.00  -0.00     0.29  -0.10  -0.21
    35   1    -0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.02
    36   1    -0.00   0.00   0.00    -0.01   0.00   0.01    -0.04   0.01   0.03
    37   1    -0.00   0.00  -0.01     0.00  -0.00   0.01    -0.03  -0.16   0.91
    38  16    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
    39   6    -0.05  -0.07  -0.02    -0.04   0.01   0.08     0.00  -0.00  -0.00
    40   1     0.32   0.00  -0.23     0.65   0.03  -0.45    -0.00  -0.00   0.00
    41   1     0.15   0.65  -0.11     0.01   0.10   0.00     0.00   0.00  -0.00
    42   1     0.12   0.24   0.56    -0.13  -0.25  -0.53     0.00   0.00   0.01
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3182.9692              3184.7632              3191.3272
 Red. masses --      1.0889                 1.0861                 1.0888
 Frc consts  --      6.5001                 6.4906                 6.5334
 IR Inten    --     14.0888                 2.2277                 2.3565
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
     2   6     0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     3   6     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
     4   6    -0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     5   6    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
     7   1     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.01
     8   1    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.01   0.00   0.01
     9   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    10   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    11  53    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    12   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
    13   8     0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    14   8     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    15   6    -0.00   0.00   0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    16   6     0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00   0.00
    17   6    -0.00   0.00   0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
    18   6    -0.00   0.00  -0.00     0.01  -0.02   0.00    -0.02   0.03  -0.00
    19   6    -0.00  -0.00   0.00     0.01   0.02  -0.00     0.01   0.03  -0.00
    20   6    -0.00  -0.00   0.00     0.02   0.04  -0.00    -0.01  -0.04   0.00
    21   1     0.00  -0.00   0.00    -0.19   0.25  -0.01     0.30  -0.39   0.01
    22   6    -0.00   0.00  -0.00     0.03  -0.03   0.00     0.03  -0.04   0.00
    23   1     0.00   0.00  -0.00    -0.08  -0.21   0.02    -0.15  -0.38   0.04
    24   6     0.00   0.00  -0.00    -0.05  -0.01   0.00    -0.01   0.00   0.00
    25   1     0.00   0.01  -0.00    -0.20  -0.51   0.05     0.18   0.46  -0.05
    26   1     0.00  -0.00   0.00    -0.30   0.38  -0.01    -0.35   0.46  -0.02
    27   1    -0.00  -0.00   0.00     0.55   0.08  -0.04     0.09   0.01  -0.01
    28   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    29   6    -0.00   0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    30   6     0.00   0.01  -0.04     0.00   0.00  -0.00    -0.00  -0.00   0.00
    31   6    -0.06   0.02   0.04    -0.00   0.00   0.00     0.00  -0.00  -0.00
    32   6    -0.00   0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    33   6     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    34   1     0.04  -0.01  -0.03     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    35   1    -0.03  -0.10   0.49    -0.00  -0.00   0.01     0.00   0.00  -0.00
    36   1     0.68  -0.23  -0.48     0.01  -0.00  -0.00    -0.00   0.00   0.00
    37   1    -0.00  -0.00   0.02    -0.00  -0.00   0.01     0.00   0.00  -0.01
    38  16     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00   0.00
    39   6    -0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
    40   1     0.01  -0.00  -0.01     0.00  -0.00  -0.00    -0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    42   1     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3191.7176              3199.4892              3200.2717
 Red. masses --      1.0872                 1.0924                 1.0953
 Frc consts  --      6.5257                 6.5887                 6.6094
 IR Inten    --      3.1792                17.8807                14.7931
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.00   0.05     0.00  -0.00   0.00    -0.00   0.00  -0.00
     2   6     0.04  -0.01  -0.05    -0.00   0.00   0.00     0.00  -0.00  -0.00
     3   6    -0.02   0.01  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
     4   6     0.00  -0.00  -0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
     5   6    -0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     6   6    -0.01   0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
     7   1    -0.21   0.05  -0.55    -0.00   0.00  -0.00     0.00  -0.00   0.01
     8   1    -0.43   0.16   0.57     0.00  -0.00  -0.00    -0.00   0.00   0.00
     9   1     0.28  -0.08   0.04    -0.00   0.00  -0.00     0.00  -0.00   0.00
    10   1     0.14  -0.04   0.02     0.00  -0.00   0.00    -0.00   0.00  -0.00
    11  53     0.00  -0.00  -0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    13   8     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    14   8     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
    15   6     0.00   0.00   0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
    16   6     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
    17   6    -0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    18   6     0.00  -0.00   0.00    -0.03   0.04  -0.00    -0.00   0.00  -0.00
    19   6    -0.00  -0.00   0.00    -0.02  -0.04   0.01    -0.00  -0.00   0.00
    20   6     0.00   0.00  -0.00     0.01   0.00  -0.00     0.00  -0.00  -0.00
    21   1    -0.01   0.01  -0.00     0.36  -0.46   0.01     0.02  -0.02   0.00
    22   6    -0.00   0.00  -0.00    -0.01   0.01  -0.00    -0.00   0.00  -0.00
    23   1     0.00   0.01  -0.00     0.19   0.49  -0.06     0.01   0.02  -0.00
    24   6     0.00  -0.00  -0.00    -0.05  -0.01   0.00    -0.00  -0.00   0.00
    25   1    -0.00  -0.01   0.00    -0.03  -0.07   0.01    -0.00  -0.00   0.00
    26   1     0.01  -0.01   0.00     0.09  -0.12   0.01     0.00  -0.00   0.00
    27   1    -0.00  -0.00   0.00     0.58   0.08  -0.04     0.02   0.00  -0.00
    28   6    -0.00   0.00   0.00    -0.00   0.00   0.00     0.02  -0.01  -0.01
    29   6    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    30   6     0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.02  -0.07
    31   6    -0.00   0.00   0.00    -0.00   0.00   0.00     0.04  -0.01  -0.02
    32   6    -0.00   0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
    33   6     0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    34   1     0.00  -0.00  -0.00     0.02  -0.01  -0.01    -0.19   0.07   0.13
    35   1     0.00   0.00  -0.00     0.00   0.01  -0.03    -0.04  -0.18   0.82
    36   1     0.00  -0.00  -0.00     0.01  -0.00  -0.01    -0.37   0.13   0.26
    37   1    -0.00  -0.00   0.00     0.00   0.00  -0.01    -0.00  -0.01   0.05
    38  16    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
    39   6    -0.00  -0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    40   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    41   1     0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
    42   1     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00  -0.00
                    115                    116                    117
                      A                      A                      A
 Frequencies --   3203.4583              3204.5968              3205.4671
 Red. masses --      1.0950                 1.0915                 1.0957
 Frc consts  --      6.6208                 6.6043                 6.6333
 IR Inten    --      2.6174                 8.8287                34.4688
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00  -0.00    -0.02   0.01  -0.06     0.00  -0.00   0.00
     2   6     0.00  -0.00  -0.00     0.02  -0.01  -0.03    -0.00   0.00   0.00
     3   6    -0.00   0.00  -0.00    -0.04   0.01  -0.01     0.00  -0.00   0.00
     4   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     5   6    -0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
     6   6     0.00  -0.00   0.00     0.02  -0.01   0.01    -0.00   0.00  -0.00
     7   1     0.00  -0.00   0.00     0.25  -0.06   0.63    -0.01   0.00  -0.02
     8   1    -0.00   0.00   0.00    -0.24   0.09   0.31     0.01  -0.00  -0.01
     9   1     0.00  -0.00   0.00     0.49  -0.15   0.08    -0.01   0.00  -0.00
    10   1    -0.00   0.00  -0.00    -0.29   0.09  -0.05     0.00  -0.00   0.00
    11  53    -0.00  -0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    13   8    -0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    14   8    -0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    15   6     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    16   6    -0.00   0.00  -0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
    17   6     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    18   6    -0.00   0.00   0.00     0.00  -0.00   0.00     0.03  -0.03   0.00
    19   6     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.02  -0.05   0.01
    20   6     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.02  -0.04   0.00
    21   1     0.00  -0.00  -0.00    -0.01   0.01  -0.00    -0.30   0.38  -0.01
    22   6    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.02  -0.03   0.00
    23   1    -0.01  -0.02   0.00     0.01   0.01  -0.00     0.22   0.55  -0.06
    24   6     0.00   0.00  -0.00    -0.00   0.00   0.00    -0.01   0.00   0.00
    25   1    -0.01  -0.02   0.00     0.00   0.01  -0.00     0.18   0.45  -0.05
    26   1     0.00  -0.01   0.00    -0.01   0.01  -0.00    -0.24   0.30  -0.01
    27   1    -0.02  -0.00   0.00     0.00   0.00  -0.00     0.12   0.01  -0.01
    28   6    -0.06   0.02   0.04     0.00  -0.00  -0.00    -0.00   0.00   0.00
    29   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    30   6     0.00   0.00  -0.02    -0.00  -0.00   0.00     0.00   0.00  -0.00
    31   6     0.01  -0.00  -0.01    -0.00   0.00   0.00     0.00  -0.00  -0.00
    32   6     0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    33   6     0.00  -0.01   0.03    -0.00   0.00  -0.00     0.00  -0.00   0.00
    34   1     0.70  -0.25  -0.50    -0.00   0.00   0.00     0.02  -0.01  -0.02
    35   1    -0.01  -0.04   0.19     0.00   0.00  -0.01    -0.00  -0.00   0.00
    36   1    -0.12   0.04   0.08     0.00  -0.00  -0.00    -0.00   0.00   0.00
    37   1     0.01   0.07  -0.36    -0.00   0.00   0.00     0.00   0.00  -0.01
    38  16     0.00   0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    39   6     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00   0.00
    40   1    -0.00   0.00   0.00    -0.00  -0.00   0.00    -0.00   0.00  -0.00
    41   1    -0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00   0.00  -0.00
    42   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
                    118                    119                    120
                      A                      A                      A
 Frequencies --   3212.8677              3214.0757              3222.2157
 Red. masses --      1.0996                 1.0950                 1.0967
 Frc consts  --      6.6877                 6.6649                 6.7088
 IR Inten    --     19.8497                16.5639                11.8835
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00   0.00     0.01  -0.00   0.01    -0.01   0.00  -0.04
     2   6    -0.00   0.00   0.00    -0.02   0.01   0.04     0.01  -0.00  -0.01
     3   6    -0.00   0.00  -0.00    -0.07   0.02  -0.01     0.01  -0.00   0.00
     4   6     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
     5   6    -0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
     6   6     0.00  -0.00   0.00    -0.03   0.01  -0.00    -0.07   0.02  -0.01
     7   1    -0.00   0.00  -0.00    -0.06   0.01  -0.14     0.14  -0.03   0.37
     8   1     0.00  -0.00  -0.00     0.29  -0.11  -0.39    -0.12   0.04   0.16
     9   1     0.00  -0.00   0.00     0.74  -0.23   0.13    -0.16   0.05  -0.03
    10   1    -0.00   0.00  -0.00     0.31  -0.10   0.05     0.83  -0.25   0.13
    11  53    -0.00  -0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    12   6     0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    13   8    -0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    14   8    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    15   6     0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    16   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    17   6     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    18   6     0.02  -0.02   0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    19   6     0.01   0.03  -0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    20   6    -0.01  -0.04   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    21   1    -0.17   0.22  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    22   6    -0.03   0.04  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    23   1    -0.14  -0.35   0.04     0.00   0.00  -0.00     0.00   0.00  -0.00
    24   6    -0.05  -0.01   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    25   1     0.16   0.41  -0.04    -0.00  -0.00   0.00     0.00   0.00  -0.00
    26   1     0.31  -0.40   0.02    -0.00   0.00  -0.00     0.00  -0.00   0.00
    27   1     0.55   0.08  -0.04    -0.00  -0.00   0.00     0.00   0.00  -0.00
    28   6    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    29   6    -0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    30   6     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
    31   6     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    32   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    33   6     0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    34   1     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    35   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00   0.00  -0.00
    36   1    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    37   1     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    38  16     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    39   6     0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
    40   1    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
    41   1    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    42   1    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  6 and mass  12.00000
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number 53 and mass 126.90040
 Atom    12 has atomic number  6 and mass  12.00000
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number  8 and mass  15.99491
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  6 and mass  12.00000
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  6 and mass  12.00000
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  6 and mass  12.00000
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  6 and mass  12.00000
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  6 and mass  12.00000
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  6 and mass  12.00000
 Atom    31 has atomic number  6 and mass  12.00000
 Atom    32 has atomic number  6 and mass  12.00000
 Atom    33 has atomic number  6 and mass  12.00000
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  1 and mass   1.00783
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number 16 and mass  31.97207
 Atom    39 has atomic number  6 and mass  12.00000
 Atom    40 has atomic number  1 and mass   1.00783
 Atom    41 has atomic number  1 and mass   1.00783
 Atom    42 has atomic number  1 and mass   1.00783
 Molecular mass:   470.98750 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  6876.56753********************
           X            0.99979  -0.01946  -0.00565
           Y            0.01871   0.99362  -0.11124
           Z            0.00778   0.11111   0.99378
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.01260     0.00543     0.00486
 Rotational constants (GHZ):           0.26245     0.11319     0.10120
 Zero-point vibrational energy     824609.8 (Joules/Mol)
                                  197.08647 (Kcal/Mol)
 Warning -- explicit consideration of  36 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     19.74    32.81    54.99    61.10    72.86
          (Kelvin)             89.17    97.42   112.50   130.44   138.96
                              173.86   190.83   203.49   216.74   236.58
                              293.24   311.45   332.61   336.81   390.57
                              414.91   437.21   461.19   541.16   575.62
                              586.48   601.68   605.60   623.15   637.65
                              683.11   720.10   757.31   787.00   835.31
                              867.39   915.68   924.59   940.03   941.68
                              977.94  1006.77  1015.57  1033.60  1042.33
                             1100.14  1138.95  1180.75  1195.94  1198.60
                             1206.36  1237.79  1254.40  1279.74  1302.05
                             1369.50  1402.76  1424.05  1443.82  1455.47
                             1457.47  1466.98  1474.44  1476.40  1476.53
                             1493.39  1524.21  1535.76  1535.82  1595.72
                             1611.16  1624.02  1645.25  1689.45  1690.80
                             1698.21  1727.94  1739.31  1776.80  1793.93
                             1841.22  1887.66  1896.96  1904.55  1922.59
                             1945.01  2010.83  2032.49  2065.00  2113.61
                             2120.97  2125.72  2130.35  2149.54  2199.11
                             2213.12  2266.48  2343.04  2351.35  2366.86
                             2378.31  2397.43  2405.51  2432.80  4376.36
                             4471.80  4507.87  4577.74  4579.58  4582.16
                             4591.61  4592.17  4603.35  4604.48  4609.06
                             4610.70  4611.95  4622.60  4624.34  4636.05
 
 Zero-point correction=                           0.314077 (Hartree/Particle)
 Thermal correction to Energy=                    0.338119
 Thermal correction to Enthalpy=                  0.339063
 Thermal correction to Gibbs Free Energy=         0.256743
 Sum of electronic and zero-point Energies=          -8315.937801
 Sum of electronic and thermal Energies=             -8315.913759
 Sum of electronic and thermal Enthalpies=           -8315.912815
 Sum of electronic and thermal Free Energies=        -8315.995135
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  212.173             89.475            173.257
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             44.337
 Rotational               0.889              2.981             35.923
 Vibrational            210.396             83.513             92.997
 Vibration     1          0.593              1.986              7.382
 Vibration     2          0.593              1.985              6.373
 Vibration     3          0.594              1.982              5.349
 Vibration     4          0.595              1.980              5.141
 Vibration     5          0.595              1.977              4.792
 Vibration     6          0.597              1.972              4.393
 Vibration     7          0.598              1.970              4.219
 Vibration     8          0.599              1.964              3.936
 Vibration     9          0.602              1.956              3.646
 Vibration    10          0.603              1.952              3.522
 Vibration    11          0.609              1.932              3.087
 Vibration    12          0.613              1.921              2.907
 Vibration    13          0.615              1.912              2.784
 Vibration    14          0.618              1.902              2.664
 Vibration    15          0.623              1.886              2.498
 Vibration    16          0.639              1.834              2.098
 Vibration    17          0.645              1.816              1.988
 Vibration    18          0.653              1.793              1.870
 Vibration    19          0.654              1.789              1.847
 Vibration    20          0.675              1.726              1.587
 Vibration    21          0.685              1.695              1.483
 Vibration    22          0.695              1.666              1.395
 Vibration    23          0.706              1.634              1.307
 Vibration    24          0.747              1.521              1.055
 Vibration    25          0.766              1.470              0.962
 Vibration    26          0.772              1.454              0.935
 Vibration    27          0.781              1.431              0.898
 Vibration    28          0.783              1.425              0.889
 Vibration    29          0.794              1.398              0.849
 Vibration    30          0.803              1.376              0.817
 Vibration    31          0.832              1.306              0.724
 Vibration    32          0.856              1.249              0.657
 Vibration    33          0.881              1.192              0.595
 Vibration    34          0.902              1.146              0.550
 Vibration    35          0.937              1.073              0.484
 Vibration    36          0.961              1.026              0.445
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.806181-118       -118.093567       -271.920488
 Total V=0       0.235411D+27         26.371826         60.723373
 Vib (Bot)       0.126765-133       -133.897002       -308.309241
 Vib (Bot)    1  0.150981D+02          1.178922          2.714567
 Vib (Bot)    2  0.908144D+01          0.958155          2.206232
 Vib (Bot)    3  0.541464D+01          0.733569          1.689106
 Vib (Bot)    4  0.487146D+01          0.687659          1.583394
 Vib (Bot)    5  0.408174D+01          0.610846          1.406524
 Vib (Bot)    6  0.333131D+01          0.522616          1.203367
 Vib (Bot)    7  0.304690D+01          0.483859          1.114126
 Vib (Bot)    8  0.263447D+01          0.420692          0.968680
 Vib (Bot)    9  0.226753D+01          0.355553          0.818692
 Vib (Bot)   10  0.212631D+01          0.327627          0.754389
 Vib (Bot)   11  0.169086D+01          0.228109          0.525240
 Vib (Bot)   12  0.153600D+01          0.186390          0.429180
 Vib (Bot)   13  0.143710D+01          0.157488          0.362629
 Vib (Bot)   14  0.134580D+01          0.128979          0.296985
 Vib (Bot)   15  0.122779D+01          0.089125          0.205218
 Vib (Bot)   16  0.976897D+00         -0.010151         -0.023374
 Vib (Bot)   17  0.915118D+00         -0.038523         -0.088702
 Vib (Bot)   18  0.851541D+00         -0.069794         -0.160707
 Vib (Bot)   19  0.839848D+00         -0.075799         -0.174535
 Vib (Bot)   20  0.711408D+00         -0.147881         -0.340509
 Vib (Bot)   21  0.663718D+00         -0.178016         -0.409898
 Vib (Bot)   22  0.624462D+00         -0.204494         -0.470865
 Vib (Bot)   23  0.586257D+00         -0.231912         -0.533997
 Vib (Bot)   24  0.482008D+00         -0.316945         -0.729794
 Vib (Bot)   25  0.445479D+00         -0.351173         -0.808605
 Vib (Bot)   26  0.434802D+00         -0.361709         -0.832866
 Vib (Bot)   27  0.420458D+00         -0.376277         -0.866411
 Vib (Bot)   28  0.416868D+00         -0.380001         -0.874985
 Vib (Bot)   29  0.401315D+00         -0.396515         -0.913010
 Vib (Bot)   30  0.389066D+00         -0.409977         -0.944006
 Vib (Bot)   31  0.353825D+00         -0.451211         -1.038952
 Vib (Bot)   32  0.328233D+00         -0.483817         -1.114030
 Vib (Bot)   33  0.304872D+00         -0.515883         -1.187864
 Vib (Bot)   34  0.287725D+00         -0.541022         -1.245749
 Vib (Bot)   35  0.262321D+00         -0.581167         -1.338185
 Vib (Bot)   36  0.246951D+00         -0.607389         -1.398566
 Vib (V=0)       0.370161D+11         10.568391         24.334620
 Vib (V=0)    1  0.156064D+02          1.193301          2.747678
 Vib (V=0)    2  0.959519D+01          0.982054          2.261262
 Vib (V=0)    3  0.593767D+01          0.773616          1.781318
 Vib (V=0)    4  0.539706D+01          0.732157          1.685853
 Vib (V=0)    5  0.461225D+01          0.663913          1.528717
 Vib (V=0)    6  0.386863D+01          0.587557          1.352900
 Vib (V=0)    7  0.358766D+01          0.554811          1.277499
 Vib (V=0)    8  0.318149D+01          0.502631          1.157351
 Vib (V=0)    9  0.282200D+01          0.450557          1.037447
 Vib (V=0)   10  0.268431D+01          0.428832          0.987423
 Vib (V=0)   11  0.226324D+01          0.354731          0.816798
 Vib (V=0)   12  0.211533D+01          0.325378          0.749210
 Vib (V=0)   13  0.202160D+01          0.305695          0.703889
 Vib (V=0)   14  0.193568D+01          0.286833          0.660456
 Vib (V=0)   15  0.182570D+01          0.261429          0.601962
 Vib (V=0)   16  0.159742D+01          0.203419          0.468389
 Vib (V=0)   17  0.154280D+01          0.188311          0.433602
 Vib (V=0)   18  0.148748D+01          0.172452          0.397086
 Vib (V=0)   19  0.147742D+01          0.169503          0.390295
 Vib (V=0)   20  0.136954D+01          0.136575          0.314476
 Vib (V=0)   21  0.133098D+01          0.124170          0.285913
 Vib (V=0)   22  0.129997D+01          0.113933          0.262341
 Vib (V=0)   23  0.127052D+01          0.103981          0.239424
 Vib (V=0)   24  0.119450D+01          0.077187          0.177729
 Vib (V=0)   25  0.116967D+01          0.068062          0.156718
 Vib (V=0)   26  0.116261D+01          0.065434          0.150668
 Vib (V=0)   27  0.115329D+01          0.061938          0.142617
 Vib (V=0)   28  0.115098D+01          0.061069          0.140617
 Vib (V=0)   29  0.114113D+01          0.057337          0.132023
 Vib (V=0)   30  0.113354D+01          0.054437          0.125345
 Vib (V=0)   31  0.111253D+01          0.046311          0.106636
 Vib (V=0)   32  0.109811D+01          0.040646          0.093592
 Vib (V=0)   33  0.108562D+01          0.035677          0.082148
 Vib (V=0)   34  0.107688D+01          0.032166          0.074064
 Vib (V=0)   35  0.106463D+01          0.027201          0.062632
 Vib (V=0)   36  0.105766D+01          0.024346          0.056059
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.401761D+09          8.603968         19.811368
 Rotational      0.158295D+08          7.199467         16.577385
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000985    0.000003214    0.000006728
      2        6           0.000001108    0.000002862    0.000006204
      3        6           0.000000842    0.000000623    0.000004584
      4        6           0.000000121   -0.000002286    0.000003604
      5        6           0.000000792   -0.000001457    0.000004889
      6        6           0.000001060    0.000001195    0.000005305
      7        1           0.000001245    0.000005177    0.000007807
      8        1           0.000001110    0.000004794    0.000006684
      9        1           0.000000506    0.000000276    0.000004212
     10        1           0.000000410    0.000000759    0.000006073
     11       53          -0.000000254   -0.000004420    0.000003958
     12        6           0.000000137   -0.000004619    0.000002703
     13        8           0.000000484   -0.000006636    0.000003196
     14        8           0.000000288   -0.000004020    0.000001460
     15        6           0.000000752   -0.000003401    0.000001957
     16        6           0.000000507   -0.000000303    0.000000749
     17        6           0.000000137   -0.000000396   -0.000000293
     18        6          -0.000000392    0.000000849   -0.000002714
     19        6           0.000000163   -0.000001140    0.000001800
     20        6          -0.000000548    0.000001198   -0.000003608
     21        1          -0.000000556    0.000001714   -0.000004230
     22        6           0.000000120   -0.000000761    0.000000911
     23        1           0.000000416   -0.000001965    0.000003900
     24        6          -0.000000223    0.000000233   -0.000001806
     25        1          -0.000000739    0.000002082   -0.000005793
     26        1           0.000000279   -0.000001538    0.000002384
     27        1          -0.000000332    0.000000521   -0.000002514
     28        6          -0.000001000   -0.000000224   -0.000003936
     29        6          -0.000000342    0.000001993   -0.000000759
     30        6           0.000000746    0.000002963   -0.000001131
     31        6          -0.000000757    0.000002851   -0.000003190
     32        6          -0.000001493   -0.000000841   -0.000003873
     33        6          -0.000000300   -0.000001428   -0.000005187
     34        1          -0.000000554   -0.000002535   -0.000004194
     35        1           0.000000216    0.000004901    0.000000403
     36        1          -0.000000215    0.000003687   -0.000002682
     37        1          -0.000001059   -0.000003487   -0.000006697
     38       16          -0.000000099    0.000002518    0.000000355
     39        6          -0.000000887   -0.000000901   -0.000006669
     40        1          -0.000000529    0.000000318   -0.000005472
     41        1          -0.000001142    0.000000391   -0.000008594
     42        1          -0.000001005   -0.000002763   -0.000006523
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008594 RMS     0.000002995
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000002658 RMS     0.000000475
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00020   0.00397   0.00520   0.00605   0.01206
     Eigenvalues ---    0.01640   0.01672   0.01716   0.01735   0.01757
     Eigenvalues ---    0.01789   0.01814   0.01849   0.01863   0.02081
     Eigenvalues ---    0.02165   0.02219   0.02320   0.02343   0.02407
     Eigenvalues ---    0.02435   0.02538   0.02586   0.02592   0.02655
     Eigenvalues ---    0.02663   0.02704   0.02791   0.02806   0.02889
     Eigenvalues ---    0.02942   0.02956   0.03101   0.04199   0.05096
     Eigenvalues ---    0.05595   0.05753   0.10659   0.10742   0.11134
     Eigenvalues ---    0.11284   0.11340   0.11453   0.11526   0.11795
     Eigenvalues ---    0.11911   0.12018   0.12126   0.12165   0.12199
     Eigenvalues ---    0.12219   0.12418   0.12629   0.12692   0.14152
     Eigenvalues ---    0.14363   0.14560   0.15684   0.16779   0.16993
     Eigenvalues ---    0.17959   0.18494   0.18899   0.19002   0.19203
     Eigenvalues ---    0.19319   0.19457   0.19515   0.19568   0.20038
     Eigenvalues ---    0.20207   0.20329   0.20835   0.22550   0.24275
     Eigenvalues ---    0.25916   0.26588   0.26851   0.29127   0.29515
     Eigenvalues ---    0.31956   0.32430   0.33536   0.34136   0.34611
     Eigenvalues ---    0.35002   0.35704   0.35913   0.35948   0.35978
     Eigenvalues ---    0.36030   0.36063   0.36184   0.36193   0.36215
     Eigenvalues ---    0.36245   0.36424   0.36559   0.36928   0.37331
     Eigenvalues ---    0.40842   0.42053   0.42200   0.42254   0.42538
     Eigenvalues ---    0.44185   0.46791   0.47558   0.47610   0.47719
     Eigenvalues ---    0.47764   0.47828   0.51128   0.51418   0.51492
     Eigenvalues ---    0.55661   0.57152   0.61065   0.78829   2.25929
 Angle between quadratic step and forces=  86.00 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00010135 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62788   0.00000   0.00000  -0.00000  -0.00000   2.62788
    R2        2.62678   0.00000   0.00000   0.00000   0.00000   2.62679
    R3        2.04941   0.00000   0.00000   0.00000   0.00000   2.04941
    R4        2.62487   0.00000   0.00000   0.00000   0.00000   2.62487
    R5        2.04975  -0.00000   0.00000  -0.00000  -0.00000   2.04975
    R6        2.63724  -0.00000   0.00000  -0.00000  -0.00000   2.63724
    R7        2.04864   0.00000   0.00000   0.00000   0.00000   2.04864
    R8        2.63224  -0.00000   0.00000   0.00000   0.00000   2.63224
    R9        2.89761  -0.00000   0.00000   0.00000   0.00000   2.89761
   R10        2.62489  -0.00000   0.00000  -0.00000  -0.00000   2.62489
   R11        4.06245  -0.00000   0.00000  -0.00000  -0.00000   4.06245
   R12        2.04636  -0.00000   0.00000  -0.00000  -0.00000   2.04636
   R13        4.03046   0.00000   0.00000   0.00000   0.00000   4.03047
   R14        2.37378  -0.00000   0.00000  -0.00000  -0.00000   2.37378
   R15        2.34826  -0.00000   0.00000  -0.00000  -0.00000   2.34826
   R16        2.53355  -0.00000   0.00000  -0.00000  -0.00000   2.53355
   R17        2.83345  -0.00000   0.00000  -0.00000  -0.00000   2.83345
   R18        3.41256   0.00000   0.00000  -0.00000  -0.00000   3.41256
   R19        2.64431  -0.00000   0.00000  -0.00000  -0.00000   2.64431
   R20        2.64173  -0.00000   0.00000  -0.00000  -0.00000   2.64173
   R21        2.62533  -0.00000   0.00000  -0.00000  -0.00000   2.62533
   R22        2.05005   0.00000   0.00000   0.00000   0.00000   2.05005
   R23        2.62930   0.00000   0.00000   0.00000   0.00000   2.62931
   R24        2.04936   0.00000   0.00000   0.00000   0.00000   2.04936
   R25        2.63189   0.00000   0.00000   0.00000   0.00000   2.63189
   R26        2.05022  -0.00000   0.00000  -0.00000  -0.00000   2.05022
   R27        2.62780  -0.00000   0.00000  -0.00000  -0.00000   2.62780
   R28        2.05021  -0.00000   0.00000  -0.00000  -0.00000   2.05021
   R29        2.04980   0.00000   0.00000   0.00000   0.00000   2.04980
   R30        2.63358   0.00000   0.00000  -0.00000  -0.00000   2.63358
   R31        2.62439  -0.00000   0.00000   0.00000   0.00000   2.62439
   R32        2.04948   0.00000   0.00000   0.00000   0.00000   2.04948
   R33        2.63399  -0.00000   0.00000   0.00000   0.00000   2.63399
   R34        3.36560   0.00000   0.00000  -0.00000  -0.00000   3.36560
   R35        2.62596   0.00000   0.00000  -0.00000  -0.00000   2.62595
   R36        2.05013   0.00000   0.00000   0.00000   0.00000   2.05013
   R37        2.63560  -0.00000   0.00000   0.00000   0.00000   2.63560
   R38        2.05182  -0.00000   0.00000  -0.00000  -0.00000   2.05182
   R39        2.63898   0.00000   0.00000  -0.00000  -0.00000   2.63897
   R40        2.84339  -0.00000   0.00000  -0.00000  -0.00000   2.84339
   R41        2.05227   0.00000   0.00000  -0.00000  -0.00000   2.05227
   R42        2.06414  -0.00000   0.00000   0.00000   0.00000   2.06414
   R43        2.06984   0.00000   0.00000   0.00000   0.00000   2.06984
   R44        2.06568   0.00000   0.00000  -0.00000  -0.00000   2.06568
    A1        2.09115  -0.00000   0.00000  -0.00000  -0.00000   2.09115
    A2        2.10441  -0.00000   0.00000  -0.00000  -0.00000   2.10441
    A3        2.08762   0.00000   0.00000   0.00000   0.00000   2.08762
    A4        2.09364  -0.00000   0.00000   0.00000   0.00000   2.09364
    A5        2.09600   0.00000   0.00000  -0.00000  -0.00000   2.09600
    A6        2.09349   0.00000   0.00000  -0.00000  -0.00000   2.09349
    A7        2.11990  -0.00000   0.00000   0.00000   0.00000   2.11990
    A8        2.10776   0.00000   0.00000   0.00000   0.00000   2.10776
    A9        2.05549   0.00000   0.00000  -0.00000  -0.00000   2.05549
   A10        2.04595   0.00000   0.00000  -0.00000  -0.00000   2.04595
   A11        2.08731   0.00000   0.00000   0.00000   0.00000   2.08731
   A12        2.14900  -0.00000   0.00000  -0.00000  -0.00000   2.14900
   A13        2.13492   0.00000   0.00000   0.00000   0.00000   2.13492
   A14        2.11160  -0.00000   0.00000   0.00000   0.00000   2.11161
   A15        2.03665   0.00000   0.00000  -0.00000  -0.00000   2.03665
   A16        2.07995  -0.00000   0.00000   0.00000   0.00000   2.07995
   A17        2.09714   0.00000   0.00000   0.00000   0.00000   2.09714
   A18        2.10605   0.00000   0.00000  -0.00000  -0.00000   2.10605
   A19        2.05065   0.00000   0.00000   0.00001   0.00001   2.05066
   A20        2.00527  -0.00000   0.00000  -0.00000  -0.00000   2.00527
   A21        2.04369   0.00000   0.00000   0.00000   0.00000   2.04369
   A22        2.23388   0.00000   0.00000  -0.00000  -0.00000   2.23388
   A23        2.20474  -0.00000   0.00000   0.00000   0.00000   2.20474
   A24        2.01743   0.00000   0.00000  -0.00000  -0.00000   2.01743
   A25        2.30623  -0.00000   0.00000   0.00000   0.00000   2.30623
   A26        1.95947   0.00000   0.00000  -0.00000  -0.00000   1.95947
   A27        2.11477  -0.00000   0.00000  -0.00000  -0.00000   2.11477
   A28        2.09946  -0.00000   0.00000   0.00000   0.00000   2.09947
   A29        2.06868   0.00000   0.00000   0.00000   0.00000   2.06868
   A30        2.10659  -0.00000   0.00000  -0.00000  -0.00000   2.10659
   A31        2.08767   0.00000   0.00000   0.00000   0.00000   2.08767
   A32        2.08887  -0.00000   0.00000   0.00000   0.00000   2.08887
   A33        2.10774  -0.00000   0.00000  -0.00000  -0.00000   2.10774
   A34        2.08027  -0.00000   0.00000  -0.00000  -0.00000   2.08027
   A35        2.09515   0.00000   0.00000   0.00000   0.00000   2.09515
   A36        2.09951  -0.00000   0.00000  -0.00000  -0.00000   2.09951
   A37        2.08793   0.00000   0.00000   0.00000   0.00000   2.08793
   A38        2.09575  -0.00000   0.00000  -0.00000  -0.00000   2.09575
   A39        2.09813   0.00000   0.00000  -0.00000  -0.00000   2.09813
   A40        2.08828  -0.00000   0.00000   0.00000   0.00000   2.08828
   A41        2.09675   0.00000   0.00000   0.00000   0.00000   2.09675
   A42        2.08558  -0.00000   0.00000   0.00000   0.00000   2.08558
   A43        2.09809  -0.00000   0.00000  -0.00000  -0.00000   2.09808
   A44        2.09950   0.00000   0.00000  -0.00000  -0.00000   2.09950
   A45        2.09335  -0.00000   0.00000  -0.00000  -0.00000   2.09335
   A46        2.09834  -0.00000   0.00000  -0.00000  -0.00000   2.09834
   A47        2.09126   0.00000   0.00000   0.00000   0.00000   2.09126
   A48        2.08216   0.00000   0.00000   0.00000   0.00000   2.08216
   A49        2.15055   0.00000   0.00000   0.00001   0.00001   2.15056
   A50        2.04964  -0.00000   0.00000  -0.00001  -0.00001   2.04963
   A51        2.09700  -0.00000   0.00000  -0.00000  -0.00000   2.09700
   A52        2.09808   0.00000   0.00000   0.00000   0.00000   2.09808
   A53        2.08785   0.00000   0.00000   0.00000   0.00000   2.08785
   A54        2.11639  -0.00000   0.00000   0.00000   0.00000   2.11639
   A55        2.07898   0.00000   0.00000   0.00000   0.00000   2.07898
   A56        2.08753  -0.00000   0.00000  -0.00000  -0.00000   2.08753
   A57        2.05718   0.00000   0.00000  -0.00000  -0.00000   2.05718
   A58        2.11745   0.00000   0.00000  -0.00000  -0.00000   2.11745
   A59        2.10851  -0.00000   0.00000   0.00000   0.00000   2.10852
   A60        2.12002   0.00000   0.00000   0.00000   0.00000   2.12002
   A61        2.07783  -0.00000   0.00000  -0.00000  -0.00000   2.07783
   A62        2.08534   0.00000   0.00000   0.00000   0.00000   2.08534
   A63        1.83897  -0.00000   0.00000   0.00001   0.00001   1.83898
   A64        1.94164  -0.00000   0.00000  -0.00000  -0.00000   1.94164
   A65        1.93379  -0.00000   0.00000  -0.00000  -0.00000   1.93378
   A66        1.93993   0.00000   0.00000   0.00000   0.00000   1.93994
   A67        1.88061   0.00000   0.00000  -0.00001  -0.00001   1.88061
   A68        1.89072   0.00000   0.00000   0.00000   0.00000   1.89072
   A69        1.87461  -0.00000   0.00000   0.00000   0.00000   1.87461
    D1        0.01937   0.00000   0.00000   0.00000   0.00000   0.01937
    D2       -3.13349   0.00000   0.00000   0.00000   0.00000  -3.13349
    D3       -3.12577   0.00000   0.00000   0.00000   0.00000  -3.12577
    D4        0.00455   0.00000   0.00000   0.00000   0.00000   0.00455
    D5       -0.00229   0.00000   0.00000   0.00000   0.00000  -0.00229
    D6        3.12943   0.00000   0.00000   0.00001   0.00001   3.12945
    D7       -3.14037  -0.00000   0.00000   0.00000   0.00000  -3.14037
    D8       -0.00864   0.00000   0.00000   0.00001   0.00001  -0.00863
    D9       -0.00340  -0.00000   0.00000  -0.00001  -0.00001  -0.00341
   D10        3.12986   0.00000   0.00000  -0.00001  -0.00001   3.12986
   D11       -3.13374  -0.00000   0.00000  -0.00000  -0.00000  -3.13374
   D12       -0.00047   0.00000   0.00000  -0.00000  -0.00000  -0.00048
   D13       -0.02869  -0.00000   0.00000   0.00000   0.00000  -0.02869
   D14        3.06806   0.00000   0.00000   0.00000   0.00000   3.06806
   D15        3.12098  -0.00000   0.00000   0.00000   0.00000   3.12098
   D16       -0.06545   0.00000   0.00000   0.00000   0.00000  -0.06545
   D17        0.04664   0.00000   0.00000   0.00001   0.00001   0.04664
   D18       -3.08888  -0.00000   0.00000   0.00001   0.00001  -3.08888
   D19       -3.04839  -0.00000   0.00000   0.00001   0.00001  -3.04839
   D20        0.09927  -0.00000   0.00000   0.00001   0.00001   0.09928
   D21       -2.75498  -0.00000   0.00000  -0.00003  -0.00003  -2.75501
   D22        0.36054   0.00000   0.00000  -0.00003  -0.00003   0.36051
   D23        0.33899  -0.00000   0.00000  -0.00003  -0.00003   0.33896
   D24       -2.82867   0.00000   0.00000  -0.00003  -0.00003  -2.82870
   D25       -0.03178  -0.00000   0.00000  -0.00001  -0.00001  -0.03179
   D26        3.11972  -0.00000   0.00000  -0.00002  -0.00002   3.11971
   D27        3.10398   0.00000   0.00000  -0.00001  -0.00001   3.10397
   D28       -0.02770  -0.00000   0.00000  -0.00002  -0.00002  -0.02771
   D29        2.54758  -0.00000   0.00000  -0.00002  -0.00002   2.54755
   D30       -0.58827  -0.00000   0.00000  -0.00002  -0.00002  -0.58830
   D31       -0.42735  -0.00000   0.00000   0.00001   0.00001  -0.42734
   D32       -3.07966   0.00000   0.00000   0.00001   0.00001  -3.07965
   D33        0.07396   0.00000   0.00000   0.00002   0.00002   0.07398
   D34        2.27277  -0.00000   0.00000  -0.00002  -0.00002   2.27276
   D35       -0.84353  -0.00000   0.00000  -0.00002  -0.00002  -0.84355
   D36       -0.87845   0.00000   0.00000  -0.00003  -0.00003  -0.87848
   D37        2.28843   0.00000   0.00000  -0.00003  -0.00003   2.28840
   D38       -0.90402   0.00000   0.00000  -0.00000  -0.00000  -0.90403
   D39        2.24929   0.00000   0.00000   0.00001   0.00001   2.24930
   D40       -3.09758   0.00000   0.00000   0.00000   0.00000  -3.09758
   D41        0.03392  -0.00000   0.00000  -0.00000  -0.00000   0.03392
   D42        0.01916   0.00000   0.00000   0.00000   0.00000   0.01916
   D43       -3.13253  -0.00000   0.00000  -0.00000  -0.00000  -3.13253
   D44        3.10257  -0.00000   0.00000  -0.00000  -0.00000   3.10257
   D45       -0.04661  -0.00000   0.00000   0.00000   0.00000  -0.04661
   D46       -0.01440  -0.00000   0.00000   0.00000   0.00000  -0.01440
   D47        3.11961   0.00000   0.00000   0.00000   0.00000   3.11961
   D48       -0.01250  -0.00000   0.00000  -0.00000  -0.00000  -0.01250
   D49        3.12849  -0.00000   0.00000  -0.00000  -0.00000   3.12849
   D50        3.13919   0.00000   0.00000   0.00000   0.00000   3.13919
   D51       -0.00300   0.00000   0.00000   0.00000   0.00000  -0.00300
   D52        0.00293  -0.00000   0.00000  -0.00000  -0.00000   0.00293
   D53        3.13679  -0.00000   0.00000  -0.00000  -0.00000   3.13679
   D54       -3.13101  -0.00000   0.00000  -0.00000  -0.00000  -3.13101
   D55        0.00285  -0.00000   0.00000  -0.00000  -0.00000   0.00284
   D56        0.00067   0.00000   0.00000   0.00000   0.00000   0.00067
   D57       -3.13396  -0.00000   0.00000  -0.00000  -0.00000  -3.13396
   D58       -3.14032   0.00000   0.00000   0.00000   0.00000  -3.14032
   D59        0.00823   0.00000   0.00000  -0.00000  -0.00000   0.00823
   D60        0.00408   0.00000   0.00000   0.00000   0.00000   0.00408
   D61        3.13870   0.00000   0.00000   0.00000   0.00000   3.13871
   D62       -3.12974   0.00000   0.00000   0.00000   0.00000  -3.12974
   D63        0.00489   0.00000   0.00000   0.00000   0.00000   0.00489
   D64       -0.02005   0.00000   0.00000   0.00000   0.00000  -0.02004
   D65       -3.11670  -0.00000   0.00000  -0.00001  -0.00001  -3.11672
   D66       -3.13883   0.00000   0.00000   0.00001   0.00001  -3.13882
   D67        0.04770  -0.00000   0.00000  -0.00000  -0.00000   0.04769
   D68        0.02108  -0.00000   0.00000  -0.00000  -0.00000   0.02108
   D69       -3.12017   0.00000   0.00000   0.00001   0.00001  -3.12017
   D70        3.13996  -0.00000   0.00000  -0.00001  -0.00001   3.13995
   D71       -0.00129  -0.00000   0.00000  -0.00000  -0.00000  -0.00130
   D72        0.00267  -0.00000   0.00000  -0.00000  -0.00000   0.00267
   D73        3.11983  -0.00000   0.00000  -0.00000  -0.00000   3.11983
   D74        3.10191   0.00000   0.00000   0.00001   0.00001   3.10192
   D75       -0.06412   0.00000   0.00000   0.00001   0.00001  -0.06411
   D76       -0.51823   0.00000   0.00000   0.00007   0.00007  -0.51816
   D77        2.66752   0.00000   0.00000   0.00005   0.00005   2.66757
   D78        0.01436  -0.00000   0.00000  -0.00000  -0.00000   0.01435
   D79        3.12991  -0.00000   0.00000  -0.00000  -0.00000   3.12991
   D80       -3.10294   0.00000   0.00000  -0.00000  -0.00000  -3.10294
   D81        0.01261   0.00000   0.00000  -0.00000  -0.00000   0.01261
   D82       -0.01348   0.00000   0.00000   0.00001   0.00001  -0.01347
   D83        3.13802   0.00000   0.00000   0.00002   0.00002   3.13804
   D84       -3.12890   0.00000   0.00000   0.00001   0.00001  -3.12890
   D85        0.02259   0.00000   0.00000   0.00002   0.00002   0.02261
   D86       -0.00426   0.00000   0.00000  -0.00000  -0.00000  -0.00426
   D87        3.13699  -0.00000   0.00000  -0.00001  -0.00001   3.13698
   D88        3.12749  -0.00000   0.00000  -0.00002  -0.00002   3.12747
   D89       -0.01445  -0.00000   0.00000  -0.00003  -0.00003  -0.01448
   D90       -0.32140  -0.00000   0.00000  -0.00033  -0.00033  -0.32173
   D91        1.77024  -0.00000   0.00000  -0.00034  -0.00034   1.76990
   D92       -2.42998  -0.00000   0.00000  -0.00034  -0.00034  -2.43032
   D93        2.83038   0.00000   0.00000  -0.00031  -0.00031   2.83007
   D94       -1.36116  -0.00000   0.00000  -0.00033  -0.00033  -1.36149
   D95        0.72181  -0.00000   0.00000  -0.00032  -0.00032   0.72148
         Item               Value     Threshold  Converged?
 Maximum Force            0.000003     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000594     0.001800     YES
 RMS     Displacement     0.000101     0.001200     YES
 Predicted change in Energy=-1.957948D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3906         -DE/DX =    0.0                 !
 ! R2    R(1,6)                  1.39           -DE/DX =    0.0                 !
 ! R3    R(1,7)                  1.0845         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.389          -DE/DX =    0.0                 !
 ! R5    R(2,8)                  1.0847         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.3956         -DE/DX =    0.0                 !
 ! R7    R(3,9)                  1.0841         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.3929         -DE/DX =    0.0                 !
 ! R9    R(4,12)                 1.5333         -DE/DX =    0.0                 !
 ! R10   R(5,6)                  1.389          -DE/DX =    0.0                 !
 ! R11   R(5,11)                 2.1498         -DE/DX =    0.0                 !
 ! R12   R(6,10)                 1.0829         -DE/DX =    0.0                 !
 ! R13   R(11,15)                2.1328         -DE/DX =    0.0                 !
 ! R14   R(12,13)                1.2562         -DE/DX =    0.0                 !
 ! R15   R(12,14)                1.2426         -DE/DX =    0.0                 !
 ! R16   R(15,16)                1.3407         -DE/DX =    0.0                 !
 ! R17   R(16,17)                1.4994         -DE/DX =    0.0                 !
 ! R18   R(16,38)                1.8059         -DE/DX =    0.0                 !
 ! R19   R(17,18)                1.3993         -DE/DX =    0.0                 !
 ! R20   R(17,19)                1.3979         -DE/DX =    0.0                 !
 ! R21   R(18,20)                1.3893         -DE/DX =    0.0                 !
 ! R22   R(18,21)                1.0848         -DE/DX =    0.0                 !
 ! R23   R(19,22)                1.3914         -DE/DX =    0.0                 !
 ! R24   R(19,23)                1.0845         -DE/DX =    0.0                 !
 ! R25   R(20,24)                1.3927         -DE/DX =    0.0                 !
 ! R26   R(20,25)                1.0849         -DE/DX =    0.0                 !
 ! R27   R(22,24)                1.3906         -DE/DX =    0.0                 !
 ! R28   R(22,26)                1.0849         -DE/DX =    0.0                 !
 ! R29   R(24,27)                1.0847         -DE/DX =    0.0                 !
 ! R30   R(28,29)                1.3936         -DE/DX =    0.0                 !
 ! R31   R(28,33)                1.3888         -DE/DX =    0.0                 !
 ! R32   R(28,34)                1.0845         -DE/DX =    0.0                 !
 ! R33   R(29,30)                1.3938         -DE/DX =    0.0                 !
 ! R34   R(29,38)                1.781          -DE/DX =    0.0                 !
 ! R35   R(30,31)                1.3896         -DE/DX =    0.0                 !
 ! R36   R(30,35)                1.0849         -DE/DX =    0.0                 !
 ! R37   R(31,32)                1.3947         -DE/DX =    0.0                 !
 ! R38   R(31,36)                1.0858         -DE/DX =    0.0                 !
 ! R39   R(32,33)                1.3965         -DE/DX =    0.0                 !
 ! R40   R(32,39)                1.5047         -DE/DX =    0.0                 !
 ! R41   R(33,37)                1.086          -DE/DX =    0.0                 !
 ! R42   R(39,40)                1.0923         -DE/DX =    0.0                 !
 ! R43   R(39,41)                1.0953         -DE/DX =    0.0                 !
 ! R44   R(39,42)                1.0931         -DE/DX =    0.0                 !
 ! A1    A(2,1,6)              119.814          -DE/DX =    0.0                 !
 ! A2    A(2,1,7)              120.574          -DE/DX =    0.0                 !
 ! A3    A(6,1,7)              119.6117         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              119.9565         -DE/DX =    0.0                 !
 ! A5    A(1,2,8)              120.0921         -DE/DX =    0.0                 !
 ! A6    A(3,2,8)              119.9483         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              121.4614         -DE/DX =    0.0                 !
 ! A8    A(2,3,9)              120.766          -DE/DX =    0.0                 !
 ! A9    A(4,3,9)              117.7709         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              117.2243         -DE/DX =    0.0                 !
 ! A11   A(3,4,12)             119.5938         -DE/DX =    0.0                 !
 ! A12   A(5,4,12)             123.1287         -DE/DX =    0.0                 !
 ! A13   A(4,5,6)              122.3217         -DE/DX =    0.0                 !
 ! A14   A(4,5,11)             120.986          -DE/DX =    0.0                 !
 ! A15   A(6,5,11)             116.6914         -DE/DX =    0.0                 !
 ! A16   A(1,6,5)              119.1721         -DE/DX =    0.0                 !
 ! A17   A(1,6,10)             120.1575         -DE/DX =    0.0                 !
 ! A18   A(5,6,10)             120.668          -DE/DX =    0.0                 !
 ! A19   A(5,11,15)            117.4935         -DE/DX =    0.0                 !
 ! A20   A(4,12,13)            114.8934         -DE/DX =    0.0                 !
 ! A21   A(4,12,14)            117.0949         -DE/DX =    0.0                 !
 ! A22   A(13,12,14)           127.9917         -DE/DX =    0.0                 !
 ! A23   A(11,15,16)           126.3221         -DE/DX =    0.0                 !
 ! A24   A(15,16,17)           115.5903         -DE/DX =    0.0                 !
 ! A25   A(15,16,38)           132.1372         -DE/DX =    0.0                 !
 ! A26   A(17,16,38)           112.2695         -DE/DX =    0.0                 !
 ! A27   A(16,17,18)           121.1675         -DE/DX =    0.0                 !
 ! A28   A(16,17,19)           120.2905         -DE/DX =    0.0                 !
 ! A29   A(18,17,19)           118.5267         -DE/DX =    0.0                 !
 ! A30   A(17,18,20)           120.6989         -DE/DX =    0.0                 !
 ! A31   A(17,18,21)           119.6149         -DE/DX =    0.0                 !
 ! A32   A(20,18,21)           119.6836         -DE/DX =    0.0                 !
 ! A33   A(17,19,22)           120.7647         -DE/DX =    0.0                 !
 ! A34   A(17,19,23)           119.1905         -DE/DX =    0.0                 !
 ! A35   A(22,19,23)           120.0434         -DE/DX =    0.0                 !
 ! A36   A(18,20,24)           120.2929         -DE/DX =    0.0                 !
 ! A37   A(18,20,25)           119.6294         -DE/DX =    0.0                 !
 ! A38   A(24,20,25)           120.0777         -DE/DX =    0.0                 !
 ! A39   A(19,22,24)           120.214          -DE/DX =    0.0                 !
 ! A40   A(19,22,26)           119.6494         -DE/DX =    0.0                 !
 ! A41   A(24,22,26)           120.1352         -DE/DX =    0.0                 !
 ! A42   A(20,24,22)           119.4948         -DE/DX =    0.0                 !
 ! A43   A(20,24,27)           120.2114         -DE/DX =    0.0                 !
 ! A44   A(22,24,27)           120.2926         -DE/DX =    0.0                 !
 ! A45   A(29,28,33)           119.9403         -DE/DX =    0.0                 !
 ! A46   A(29,28,34)           120.2263         -DE/DX =    0.0                 !
 ! A47   A(33,28,34)           119.8205         -DE/DX =    0.0                 !
 ! A48   A(28,29,30)           119.2992         -DE/DX =    0.0                 !
 ! A49   A(28,29,38)           123.2174         -DE/DX =    0.0                 !
 ! A50   A(30,29,38)           117.4358         -DE/DX =    0.0                 !
 ! A51   A(29,30,31)           120.1491         -DE/DX =    0.0                 !
 ! A52   A(29,30,35)           120.211          -DE/DX =    0.0                 !
 ! A53   A(31,30,35)           119.6252         -DE/DX =    0.0                 !
 ! A54   A(30,31,32)           121.2603         -DE/DX =    0.0                 !
 ! A55   A(30,31,36)           119.1166         -DE/DX =    0.0                 !
 ! A56   A(32,31,36)           119.6065         -DE/DX =    0.0                 !
 ! A57   A(31,32,33)           117.8676         -DE/DX =    0.0                 !
 ! A58   A(31,32,39)           121.3211         -DE/DX =    0.0                 !
 ! A59   A(33,32,39)           120.8089         -DE/DX =    0.0                 !
 ! A60   A(28,33,32)           121.4683         -DE/DX =    0.0                 !
 ! A61   A(28,33,37)           119.0507         -DE/DX =    0.0                 !
 ! A62   A(32,33,37)           119.481          -DE/DX =    0.0                 !
 ! A63   A(16,38,29)           105.365          -DE/DX =    0.0                 !
 ! A64   A(32,39,40)           111.248          -DE/DX =    0.0                 !
 ! A65   A(32,39,41)           110.7979         -DE/DX =    0.0                 !
 ! A66   A(32,39,42)           111.1501         -DE/DX =    0.0                 !
 ! A67   A(40,39,41)           107.7511         -DE/DX =    0.0                 !
 ! A68   A(40,39,42)           108.33           -DE/DX =    0.0                 !
 ! A69   A(41,39,42)           107.4074         -DE/DX =    0.0                 !
 ! D1    D(6,1,2,3)              1.1098         -DE/DX =    0.0                 !
 ! D2    D(6,1,2,8)           -179.536          -DE/DX =    0.0                 !
 ! D3    D(7,1,2,3)           -179.0937         -DE/DX =    0.0                 !
 ! D4    D(7,1,2,8)              0.2605         -DE/DX =    0.0                 !
 ! D5    D(2,1,6,5)             -0.1315         -DE/DX =    0.0                 !
 ! D6    D(2,1,6,10)           179.3034         -DE/DX =    0.0                 !
 ! D7    D(7,1,6,5)           -179.9299         -DE/DX =    0.0                 !
 ! D8    D(7,1,6,10)            -0.4951         -DE/DX =    0.0                 !
 ! D9    D(1,2,3,4)             -0.1949         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,9)            179.328          -DE/DX =    0.0                 !
 ! D11   D(8,2,3,4)           -179.5501         -DE/DX =    0.0                 !
 ! D12   D(8,2,3,9)             -0.0271         -DE/DX =    0.0                 !
 ! D13   D(2,3,4,5)             -1.6441         -DE/DX =    0.0                 !
 ! D14   D(2,3,4,12)           175.7866         -DE/DX =    0.0                 !
 ! D15   D(9,3,4,5)            178.8192         -DE/DX =    0.0                 !
 ! D16   D(9,3,4,12)            -3.7501         -DE/DX =    0.0                 !
 ! D17   D(3,4,5,6)              2.6721         -DE/DX =    0.0                 !
 ! D18   D(3,4,5,11)          -176.98           -DE/DX =    0.0                 !
 ! D19   D(12,4,5,6)          -174.66           -DE/DX =    0.0                 !
 ! D20   D(12,4,5,11)            5.6879         -DE/DX =    0.0                 !
 ! D21   D(3,4,12,13)         -157.8489         -DE/DX =    0.0                 !
 ! D22   D(3,4,12,14)           20.6575         -DE/DX =    0.0                 !
 ! D23   D(5,4,12,13)           19.4229         -DE/DX =    0.0                 !
 ! D24   D(5,4,12,14)         -162.0707         -DE/DX =    0.0                 !
 ! D25   D(4,5,6,1)             -1.821          -DE/DX =    0.0                 !
 ! D26   D(4,5,6,10)           178.7471         -DE/DX =    0.0                 !
 ! D27   D(11,5,6,1)           177.8451         -DE/DX =    0.0                 !
 ! D28   D(11,5,6,10)           -1.5868         -DE/DX =    0.0                 !
 ! D29   D(4,5,11,15)          145.9654         -DE/DX =    0.0                 !
 ! D30   D(6,5,11,15)          -33.7055         -DE/DX =    0.0                 !
 ! D31   D(5,11,15,16)         -24.4854         -DE/DX =    0.0                 !
 ! D32   D(11,15,16,17)       -176.4514         -DE/DX =    0.0                 !
 ! D33   D(11,15,16,38)          4.2376         -DE/DX =    0.0                 !
 ! D34   D(15,16,17,18)        130.2204         -DE/DX =    0.0                 !
 ! D35   D(15,16,17,19)        -48.3308         -DE/DX =    0.0                 !
 ! D36   D(38,16,17,18)        -50.3317         -DE/DX =    0.0                 !
 ! D37   D(38,16,17,19)        131.1172         -DE/DX =    0.0                 !
 ! D38   D(15,16,38,29)        -51.7968         -DE/DX =    0.0                 !
 ! D39   D(17,16,38,29)        128.8747         -DE/DX =    0.0                 !
 ! D40   D(16,17,18,20)       -177.4782         -DE/DX =    0.0                 !
 ! D41   D(16,17,18,21)          1.9434         -DE/DX =    0.0                 !
 ! D42   D(19,17,18,20)          1.0979         -DE/DX =    0.0                 !
 ! D43   D(19,17,18,21)       -179.4806         -DE/DX =    0.0                 !
 ! D44   D(16,17,19,22)        177.7641         -DE/DX =    0.0                 !
 ! D45   D(16,17,19,23)         -2.6707         -DE/DX =    0.0                 !
 ! D46   D(18,17,19,22)         -0.8249         -DE/DX =    0.0                 !
 ! D47   D(18,17,19,23)        178.7404         -DE/DX =    0.0                 !
 ! D48   D(17,18,20,24)         -0.7164         -DE/DX =    0.0                 !
 ! D49   D(17,18,20,25)        179.2494         -DE/DX =    0.0                 !
 ! D50   D(21,18,20,24)        179.8625         -DE/DX =    0.0                 !
 ! D51   D(21,18,20,25)         -0.1717         -DE/DX =    0.0                 !
 ! D52   D(17,19,22,24)          0.168          -DE/DX =    0.0                 !
 ! D53   D(17,19,22,26)        179.7246         -DE/DX =    0.0                 !
 ! D54   D(23,19,22,24)       -179.3935         -DE/DX =    0.0                 !
 ! D55   D(23,19,22,26)          0.1631         -DE/DX =    0.0                 !
 ! D56   D(18,20,24,22)          0.0385         -DE/DX =    0.0                 !
 ! D57   D(18,20,24,27)       -179.5626         -DE/DX =    0.0                 !
 ! D58   D(25,20,24,22)       -179.9271         -DE/DX =    0.0                 !
 ! D59   D(25,20,24,27)          0.4718         -DE/DX =    0.0                 !
 ! D60   D(19,22,24,20)          0.2337         -DE/DX =    0.0                 !
 ! D61   D(19,22,24,27)        179.8345         -DE/DX =    0.0                 !
 ! D62   D(26,22,24,20)       -179.3207         -DE/DX =    0.0                 !
 ! D63   D(26,22,24,27)          0.28           -DE/DX =    0.0                 !
 ! D64   D(33,28,29,30)         -1.1486         -DE/DX =    0.0                 !
 ! D65   D(33,28,29,38)       -178.5739         -DE/DX =    0.0                 !
 ! D66   D(34,28,29,30)       -179.8418         -DE/DX =    0.0                 !
 ! D67   D(34,28,29,38)          2.7329         -DE/DX =    0.0                 !
 ! D68   D(29,28,33,32)          1.2077         -DE/DX =    0.0                 !
 ! D69   D(29,28,33,37)       -178.7727         -DE/DX =    0.0                 !
 ! D70   D(34,28,33,32)        179.9063         -DE/DX =    0.0                 !
 ! D71   D(34,28,33,37)         -0.0742         -DE/DX =    0.0                 !
 ! D72   D(28,29,30,31)          0.1531         -DE/DX =    0.0                 !
 ! D73   D(28,29,30,35)        178.7529         -DE/DX =    0.0                 !
 ! D74   D(38,29,30,31)        177.7263         -DE/DX =    0.0                 !
 ! D75   D(38,29,30,35)         -3.6739         -DE/DX =    0.0                 !
 ! D76   D(28,29,38,16)        -29.6923         -DE/DX =    0.0                 !
 ! D77   D(30,29,38,16)        152.8375         -DE/DX =    0.0                 !
 ! D78   D(29,30,31,32)          0.8226         -DE/DX =    0.0                 !
 ! D79   D(29,30,31,36)        179.3306         -DE/DX =    0.0                 !
 ! D80   D(35,30,31,32)       -177.7855         -DE/DX =    0.0                 !
 ! D81   D(35,30,31,36)          0.7225         -DE/DX =    0.0                 !
 ! D82   D(30,31,32,33)         -0.7722         -DE/DX =    0.0                 !
 ! D83   D(30,31,32,39)        179.7952         -DE/DX =    0.0                 !
 ! D84   D(36,31,32,33)       -179.273          -DE/DX =    0.0                 !
 ! D85   D(36,31,32,39)          1.2944         -DE/DX =    0.0                 !
 ! D86   D(31,32,33,28)         -0.2439         -DE/DX =    0.0                 !
 ! D87   D(31,32,33,37)        179.7364         -DE/DX =    0.0                 !
 ! D88   D(39,32,33,28)        179.1917         -DE/DX =    0.0                 !
 ! D89   D(39,32,33,37)         -0.828          -DE/DX =    0.0                 !
 ! D90   D(31,32,39,40)        -18.415          -DE/DX =    0.0                 !
 ! D91   D(31,32,39,41)        101.4271         -DE/DX =    0.0                 !
 ! D92   D(31,32,39,42)       -139.2275         -DE/DX =    0.0                 !
 ! D93   D(33,32,39,40)        162.169          -DE/DX =    0.0                 !
 ! D94   D(33,32,39,41)        -77.9889         -DE/DX =    0.0                 !
 ! D95   D(33,32,39,42)         41.3565         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad


 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.482120D+01      0.122543D+02      0.408758D+02
   x          0.356048D+01      0.904985D+01      0.301870D+02
   y          0.372186D+00      0.946002D+00      0.315552D+01
   z          0.322930D+01      0.820807D+01      0.273792D+02

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.502749D+03      0.744998D+02      0.828922D+02
   aniso      0.232809D+03      0.344987D+02      0.383850D+02
   xx         0.645675D+03      0.956792D+02      0.106457D+03
   yx         0.147965D+01      0.219261D+00      0.243961D+00
   yy         0.411405D+03      0.609640D+02      0.678316D+02
   zx        -0.463061D+02     -0.686186D+01     -0.763485D+01
   zy        -0.142879D+02     -0.211724D+01     -0.235575D+01
   zz         0.451168D+03      0.668561D+02      0.743875D+02

 ----------------------------------------------------------------------

     6         -4.76603179         -5.64471025          0.35918139
     6         -6.61693285         -4.95277001         -1.37319170
     6         -5.96919908         -3.54266923         -3.49026909
     6         -3.48213292         -2.78394981         -3.93056651
     6         -1.68451618         -3.44252434         -2.12404242
     6         -2.27938740         -4.88427909         -0.01276342
     1         -5.24591328         -6.76891251          2.00415727
     1         -8.56248221         -5.52946945         -1.08385210
     1         -7.38848968         -3.00715946         -4.86713165
     1         -0.83350587         -5.39914204          1.34072106
    53          2.17818321         -2.23584355         -2.48038041
     6         -2.82476776         -1.38819213         -6.38328985
     8         -0.53984379         -1.50260323         -7.01644501
     8         -4.58992559         -0.34012869         -7.52351191
     6          4.19117454         -1.41334635          0.91314319
     6          3.17669637         -0.72653871          3.13080497
     6          5.02830010         -0.10504667          5.18354738
     6          4.82513538          2.13219741          6.57848089
     6          7.03861608         -1.73803687          5.70382464
     6          6.60704144          2.73667868          8.40926564
     1          3.26905506          3.41594667          6.21335354
     6          8.81721677         -1.13762953          7.54483898
     1          7.19371653         -3.49596221          4.66194473
     6          8.61140362          1.10352180          8.90138469
     1          6.43039048          4.49100684          9.45546014
     1         10.35899446         -2.43399083          7.92660553
     1          9.99378735          1.57161022         10.34067926
     6         -0.28443373          3.36736324          0.48886622
     6         -1.55793508          1.52019378          1.86795859
     6         -4.15155106          1.21450956          1.52501474
     6         -5.44475976          2.73582664         -0.18052121
     6         -4.19181437          4.56702365         -1.60292880
     6         -1.59338337          4.84814521         -1.23779330
     1          1.73428185          3.62645032          0.72977664
     1         -5.16405110         -0.24002415          2.55564869
     1         -7.46113741          2.45660116         -0.43787644
     1         -0.56687388          6.25365239         -2.32528882
    16         -0.05884332         -0.42184222          4.17197194
     6         -5.58810066          6.20985748         -3.45666563
     1         -7.41623581          5.39022679         -3.95346304
     1         -5.93449029          8.08798775         -2.65861269
     1         -4.49834272          6.46737971         -5.19250376

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.482120D+01      0.122543D+02      0.408758D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.482120D+01      0.122543D+02      0.408758D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.502749D+03      0.744998D+02      0.828922D+02
   aniso      0.232809D+03      0.344987D+02      0.383850D+02
   xx         0.584587D+03      0.866268D+02      0.963853D+02
   yx         0.959133D+01      0.142129D+01      0.158140D+01
   yy         0.413769D+03      0.613142D+02      0.682213D+02
   zx         0.102383D+03      0.151715D+02      0.168806D+02
   zy        -0.126300D+02     -0.187157D+01     -0.208240D+01
   zz         0.509893D+03      0.755583D+02      0.840700D+02

 ----------------------------------------------------------------------
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 AN OPTIMIST IS A GUY
 THAT HAS NEVER HAD
 MUCH EXPERIENCE
   (CERTAIN MAXIMS OF ARCHY  -- DON MARQUIS)
 Job cpu time:       1 days 23 hours 13 minutes 41.9 seconds.
 Elapsed time:       0 days  1 hours 58 minutes 18.9 seconds.
 File lengths (MBytes):  RWF=   2728 Int=      0 D2E=      0 Chk=     64 Scr=     16
 Normal termination of Gaussian 16 at Sun Mar 17 05:16:03 2019.