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Job Start Time: Fri Mar  8 12:21:45 MST 2019
SLURM Job ID: 1963759
SLURM Job Name: Int-I_Oax
 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/1963759/Gau-250428.inp" -scrdir="/gpfs/summit/scratch/jvalegre@colostate.edu/1963759/"
 Entering Link 1 = /projects/rpaton@colostate.edu/g16/l1.exe PID=    250429.
  
 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
                 8-Mar-2019 
 ******************************************
 %chk=Aro_anti_DATS_NH_TS_opt.chk
 %mem=98GB
 %nprocshared=24
 Will use up to   24 processors via shared memory.
 ----------------------------------------------------------------------
 # opt=maxcycles=200 freq=noraman wb97xd/gen geom=connectivity scrf=(so
 lvent=n,n-DiMethylAcetamide,smd)
 ----------------------------------------------------------------------
 1/6=200,18=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=1,72=147,74=-58/1,2,3;
 4//1;
 5/5=2,38=5,53=147/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/6=200,18=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=200,18=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 =  0 Multiplicity = 1
 C                     1.43044   3.08234   0.00023 
 C                     2.81817   3.1959    0.00038 
 C                     3.61514   2.06027   0.00033 
 C                     3.03044   0.79696   0.00015 
 C                     1.65076   0.72519   0.00001 
 C                     0.82209   1.83142   0.00005 
 H                     0.81042   3.97126   0.00027 
 H                     3.27735   4.17751   0.00053 
 H                     4.69743   2.11665   0.00043 
 H                    -0.25627   1.73237  -0.00008 
 I                     0.92334  -1.28098  -0.00022 
 C                     3.86923  -0.46829   0.00014 
 O                     3.15076  -1.5485    0.00005 
 O                     5.07771  -0.40482   0.00017 
 C                    -1.05139  -0.63597  -0.00035 
 C                    -2.23578  -0.3931   -0.00019 
 C                    -3.62994  -0.07448  -0.00005 
 C                    -4.31573   0.0824    1.20948 
 C                    -4.31559   0.0841   -1.20943 
 C                    -5.66721   0.39451   1.20516 
 H                    -3.78172  -0.04277   2.14391 
 C                    -5.66707   0.39623  -1.20483 
 H                    -3.78147  -0.03971  -2.14397 
 C                    -6.34398   0.5518    0.00023 
 H                    -6.19407   0.51473   2.14455 
 H                    -6.19382   0.51775  -2.14412 
 H                    -7.40026   0.79527   0.00034 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3924         estimate D2E/DX2                !
 ! R2    R(1,6)                  1.391          estimate D2E/DX2                !
 ! R3    R(1,7)                  1.0838         estimate D2E/DX2                !
 ! R4    R(2,3)                  1.3874         estimate D2E/DX2                !
 ! R5    R(2,8)                  1.0837         estimate D2E/DX2                !
 ! R6    R(3,4)                  1.3921         estimate D2E/DX2                !
 ! R7    R(3,9)                  1.0838         estimate D2E/DX2                !
 ! R8    R(4,5)                  1.3815         estimate D2E/DX2                !
 ! R9    R(4,12)                 1.518          estimate D2E/DX2                !
 ! R10   R(5,6)                  1.3822         estimate D2E/DX2                !
 ! R11   R(5,11)                 2.134          estimate D2E/DX2                !
 ! R12   R(6,10)                 1.0829         estimate D2E/DX2                !
 ! R13   R(11,15)                2.0774         estimate D2E/DX2                !
 ! R14   R(12,13)                1.2973         estimate D2E/DX2                !
 ! R15   R(12,14)                1.2101         estimate D2E/DX2                !
 ! R16   R(15,16)                1.209          estimate D2E/DX2                !
 ! R17   R(16,17)                1.4301         estimate D2E/DX2                !
 ! R18   R(17,18)                1.3992         estimate D2E/DX2                !
 ! R19   R(17,19)                1.3992         estimate D2E/DX2                !
 ! R20   R(18,20)                1.3871         estimate D2E/DX2                !
 ! R21   R(18,21)                1.0835         estimate D2E/DX2                !
 ! R22   R(19,22)                1.3871         estimate D2E/DX2                !
 ! R23   R(19,23)                1.0835         estimate D2E/DX2                !
 ! R24   R(20,24)                1.3909         estimate D2E/DX2                !
 ! R25   R(20,25)                1.0837         estimate D2E/DX2                !
 ! R26   R(22,24)                1.3909         estimate D2E/DX2                !
 ! R27   R(22,26)                1.0837         estimate D2E/DX2                !
 ! R28   R(24,27)                1.084          estimate D2E/DX2                !
 ! A1    A(2,1,6)              120.6124         estimate D2E/DX2                !
 ! A2    A(2,1,7)              120.2177         estimate D2E/DX2                !
 ! A3    A(6,1,7)              119.1699         estimate D2E/DX2                !
 ! A4    A(1,2,3)              120.3828         estimate D2E/DX2                !
 ! A5    A(1,2,8)              119.7472         estimate D2E/DX2                !
 ! A6    A(3,2,8)              119.87           estimate D2E/DX2                !
 ! A7    A(2,3,4)              120.1028         estimate D2E/DX2                !
 ! A8    A(2,3,9)              122.0783         estimate D2E/DX2                !
 ! A9    A(4,3,9)              117.8188         estimate D2E/DX2                !
 ! A10   A(3,4,5)              117.8144         estimate D2E/DX2                !
 ! A11   A(3,4,12)             121.6214         estimate D2E/DX2                !
 ! A12   A(5,4,12)             120.5642         estimate D2E/DX2                !
 ! A13   A(4,5,6)              123.8588         estimate D2E/DX2                !
 ! A14   A(4,5,11)             112.9082         estimate D2E/DX2                !
 ! A15   A(6,5,11)             123.233          estimate D2E/DX2                !
 ! A16   A(1,6,5)              117.2286         estimate D2E/DX2                !
 ! A17   A(1,6,10)             121.1825         estimate D2E/DX2                !
 ! A18   A(5,6,10)             121.5889         estimate D2E/DX2                !
 ! A19   A(5,11,15)             91.8416         estimate D2E/DX2                !
 ! A20   A(4,12,13)            112.829          estimate D2E/DX2                !
 ! A21   A(4,12,14)            120.5357         estimate D2E/DX2                !
 ! A22   A(13,12,14)           126.6353         estimate D2E/DX2                !
 ! A23   A(16,17,18)           120.1896         estimate D2E/DX2                !
 ! A24   A(16,17,19)           120.1895         estimate D2E/DX2                !
 ! A25   A(18,17,19)           119.6208         estimate D2E/DX2                !
 ! A26   A(17,18,20)           120.0053         estimate D2E/DX2                !
 ! A27   A(17,18,21)           119.4048         estimate D2E/DX2                !
 ! A28   A(20,18,21)           120.5898         estimate D2E/DX2                !
 ! A29   A(17,19,22)           120.0057         estimate D2E/DX2                !
 ! A30   A(17,19,23)           119.405          estimate D2E/DX2                !
 ! A31   A(22,19,23)           120.5893         estimate D2E/DX2                !
 ! A32   A(18,20,24)           120.1477         estimate D2E/DX2                !
 ! A33   A(18,20,25)           119.7318         estimate D2E/DX2                !
 ! A34   A(24,20,25)           120.1204         estimate D2E/DX2                !
 ! A35   A(19,22,24)           120.1474         estimate D2E/DX2                !
 ! A36   A(19,22,26)           119.732          estimate D2E/DX2                !
 ! A37   A(24,22,26)           120.1206         estimate D2E/DX2                !
 ! A38   A(20,24,22)           120.073          estimate D2E/DX2                !
 ! A39   A(20,24,27)           119.9634         estimate D2E/DX2                !
 ! A40   A(22,24,27)           119.9635         estimate D2E/DX2                !
 ! A41   L(11,15,16,1,-1)      186.5001         estimate D2E/DX2                !
 ! A42   L(15,16,17,7,-1)      178.7155         estimate D2E/DX2                !
 ! A43   L(11,15,16,1,-2)      180.0132         estimate D2E/DX2                !
 ! A44   L(15,16,17,7,-2)      179.9977         estimate D2E/DX2                !
 ! D1    D(6,1,2,3)              0.0004         estimate D2E/DX2                !
 ! D2    D(6,1,2,8)           -179.9997         estimate D2E/DX2                !
 ! D3    D(7,1,2,3)            179.9999         estimate D2E/DX2                !
 ! D4    D(7,1,2,8)             -0.0002         estimate D2E/DX2                !
 ! D5    D(2,1,6,5)             -0.0001         estimate D2E/DX2                !
 ! D6    D(2,1,6,10)          -179.9993         estimate D2E/DX2                !
 ! D7    D(7,1,6,5)           -179.9996         estimate D2E/DX2                !
 ! D8    D(7,1,6,10)             0.0012         estimate D2E/DX2                !
 ! D9    D(1,2,3,4)             -0.0009         estimate D2E/DX2                !
 ! D10   D(1,2,3,9)            179.9994         estimate D2E/DX2                !
 ! D11   D(8,2,3,4)            179.9992         estimate D2E/DX2                !
 ! D12   D(8,2,3,9)             -0.0005         estimate D2E/DX2                !
 ! D13   D(2,3,4,5)              0.001          estimate D2E/DX2                !
 ! D14   D(2,3,4,12)          -179.9981         estimate D2E/DX2                !
 ! D15   D(9,3,4,5)           -179.9993         estimate D2E/DX2                !
 ! D16   D(9,3,4,12)             0.0016         estimate D2E/DX2                !
 ! D17   D(3,4,5,6)             -0.0008         estimate D2E/DX2                !
 ! D18   D(3,4,5,11)          -179.999          estimate D2E/DX2                !
 ! D19   D(12,4,5,6)           179.9984         estimate D2E/DX2                !
 ! D20   D(12,4,5,11)            0.0001         estimate D2E/DX2                !
 ! D21   D(3,4,12,13)          179.9956         estimate D2E/DX2                !
 ! D22   D(3,4,12,14)           -0.0058         estimate D2E/DX2                !
 ! D23   D(5,4,12,13)           -0.0035         estimate D2E/DX2                !
 ! D24   D(5,4,12,14)          179.9951         estimate D2E/DX2                !
 ! D25   D(4,5,6,1)              0.0003         estimate D2E/DX2                !
 ! D26   D(4,5,6,10)           179.9995         estimate D2E/DX2                !
 ! D27   D(11,5,6,1)           179.9984         estimate D2E/DX2                !
 ! D28   D(11,5,6,10)           -0.0024         estimate D2E/DX2                !
 ! D29   D(4,5,11,15)          179.9998         estimate D2E/DX2                !
 ! D30   D(6,5,11,15)            0.0015         estimate D2E/DX2                !
 ! D31   D(5,11,17,18)         -91.1307         estimate D2E/DX2                !
 ! D32   D(5,11,17,19)          91.0638         estimate D2E/DX2                !
 ! D33   D(16,17,18,20)        179.8492         estimate D2E/DX2                !
 ! D34   D(16,17,18,21)         -0.1923         estimate D2E/DX2                !
 ! D35   D(19,17,18,20)         -0.057          estimate D2E/DX2                !
 ! D36   D(19,17,18,21)        179.9016         estimate D2E/DX2                !
 ! D37   D(16,17,19,22)       -179.8479         estimate D2E/DX2                !
 ! D38   D(16,17,19,23)          0.1897         estimate D2E/DX2                !
 ! D39   D(18,17,19,22)          0.0582         estimate D2E/DX2                !
 ! D40   D(18,17,19,23)       -179.9041         estimate D2E/DX2                !
 ! D41   D(17,18,20,24)          0.0222         estimate D2E/DX2                !
 ! D42   D(17,18,20,25)        179.9829         estimate D2E/DX2                !
 ! D43   D(21,18,20,24)       -179.9359         estimate D2E/DX2                !
 ! D44   D(21,18,20,25)          0.0248         estimate D2E/DX2                !
 ! D45   D(17,19,22,24)         -0.0247         estimate D2E/DX2                !
 ! D46   D(17,19,22,26)       -179.9812         estimate D2E/DX2                !
 ! D47   D(23,19,22,24)        179.9372         estimate D2E/DX2                !
 ! D48   D(23,19,22,26)         -0.0193         estimate D2E/DX2                !
 ! D49   D(18,20,24,22)          0.0117         estimate D2E/DX2                !
 ! D50   D(18,20,24,27)        179.9729         estimate D2E/DX2                !
 ! D51   D(25,20,24,22)       -179.9488         estimate D2E/DX2                !
 ! D52   D(25,20,24,27)          0.0123         estimate D2E/DX2                !
 ! D53   D(19,22,24,20)         -0.0104         estimate D2E/DX2                !
 ! D54   D(19,22,24,27)       -179.9716         estimate D2E/DX2                !
 ! D55   D(26,22,24,20)        179.9459         estimate D2E/DX2                !
 ! D56   D(26,22,24,27)         -0.0153         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=    162 maximum allowed number of steps=    162.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.430436    3.082342    0.000233
      2          6           0        2.818173    3.195895    0.000376
      3          6           0        3.615143    2.060266    0.000327
      4          6           0        3.030439    0.796963    0.000152
      5          6           0        1.650763    0.725189    0.000010
      6          6           0        0.822088    1.831420    0.000047
      7          1           0        0.810423    3.971256    0.000274
      8          1           0        3.277353    4.177506    0.000525
      9          1           0        4.697427    2.116652    0.000426
     10          1           0       -0.256265    1.732373   -0.000076
     11         53           0        0.923342   -1.280982   -0.000215
     12          6           0        3.869233   -0.468294    0.000136
     13          8           0        3.150762   -1.548498    0.000053
     14          8           0        5.077710   -0.404824    0.000172
     15          6           0       -1.051388   -0.635973   -0.000353
     16          6           0       -2.235780   -0.393099   -0.000191
     17          6           0       -3.629943   -0.074482   -0.000047
     18          6           0       -4.315729    0.082401    1.209476
     19          6           0       -4.315589    0.084101   -1.209427
     20          6           0       -5.667213    0.394507    1.205157
     21          1           0       -3.781721   -0.042768    2.143907
     22          6           0       -5.667068    0.396227   -1.204834
     23          1           0       -3.781467   -0.039713   -2.143971
     24          6           0       -6.343980    0.551798    0.000232
     25          1           0       -6.194072    0.514732    2.144553
     26          1           0       -6.193822    0.517745   -2.144122
     27          1           0       -7.400262    0.795272    0.000343
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.392375   0.000000
     3  C    2.411967   1.387377   0.000000
     4  C    2.789797   2.408305   1.392054   0.000000
     5  C    2.367428   2.732624   2.375125   1.381542   0.000000
     6  C    1.391004   2.417881   2.802414   2.438630   1.382190
     7  H    1.083782   2.152265   3.393868   3.873578   3.353077
     8  H    2.147204   1.083700   2.144017   3.389548   3.816319
     9  H    3.406727   2.167109   1.083752   2.126130   3.349378
    10  H    2.160411   3.405006   3.885269   3.417223   2.156658
    11  I    4.392692   4.861359   4.290656   2.959343   2.133978
    12  C    4.307522   3.811956   2.541294   1.518042   2.519129
    13  O    4.940061   4.756036   3.638520   2.348545   2.723903
    14  O    5.046081   4.250963   2.866317   2.373944   3.608448
    15  C    4.470494   5.445798   5.389454   4.326039   3.025621
    16  C    5.051716   6.198655   6.344470   5.399010   4.044229
    17  C    5.964308   7.230046   7.553040   6.717150   5.340911
    18  C    6.593961   7.877076   8.262731   7.479254   6.121684
    19  C    6.593143   7.876385   8.262278   7.478996   6.121363
    20  C    7.684590   9.016709   9.507287   8.789946   7.423914
    21  H    6.444240   7.657824   7.983188   7.190713   5.890495
    22  C    7.683877   9.016096   9.506886   8.789722   7.423646
    23  H    6.442730   7.656542   7.982341   7.190226   5.889894
    24  C    8.175891   9.536052  10.072716   9.377624   7.996623
    25  H    8.326095   9.643998  10.159089   9.474688   8.135404
    26  H    8.324946   9.642998  10.158436   9.474327   8.134977
    27  H    9.122057  10.496638  11.087802  10.430701   9.051296
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.139868   0.000000
     8  H    3.395946   2.475537   0.000000
     9  H    3.885822   4.306780   2.502744   0.000000
    10  H    1.082892   2.480004   4.297107   4.968575   0.000000
    11  I    3.114049   5.253452   5.944448   5.078153   3.236013
    12  C    3.817562   5.391282   4.683351   2.714379   4.675753
    13  O    4.104457   5.995404   5.727403   3.978127   4.729899
    14  O    4.807401   6.112268   4.923315   2.549991   5.746207
    15  C    3.098054   4.969195   6.473606   6.373839   2.498256
    16  C    3.781407   5.322307   7.161359   7.373480   2.904498
    17  C    4.842834   6.007066   8.111112   8.610816   3.827065
    18  C    5.560481   6.546969   8.711277   9.318635   4.545841
    19  C    5.559827   6.545941   8.710495   9.318233   4.545046
    20  C    6.754853   7.496976   9.786086  10.575581   5.702704
    21  H    5.413296   6.464931   8.499137   9.008527   4.491840
    22  C    6.754307   7.496066   9.785378  10.575220   5.702063
    23  H    5.412086   6.463058   8.497690   9.007774   4.490392
    24  C    7.279421   7.929576  10.281819  11.151746   6.201131
    25  H    7.453796   8.099904  10.378856  11.215533   6.429591
    26  H    7.452932   8.098433  10.377693  11.214941   6.428595
    27  H    8.287378   8.803535  11.200490  12.169639   7.205196
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.055935   0.000000
    13  O    2.243427   1.297321   0.000000
    14  O    4.245754   1.210143   2.240785   0.000000
    15  C    2.077401   4.923477   4.300089   6.133455   0.000000
    16  C    3.281522   6.105476   5.509064   7.313499   1.209038
    17  C    4.710419   7.509509   6.939069   8.713917   2.638981
    18  C    5.547074   8.292127   7.737637   9.483486   3.554669
    19  C    5.547255   8.292134   7.737869   9.483472   3.554627
    20  C    6.906200   9.650922   9.109568  10.841784   4.880675
    21  H    5.316771   7.957005   7.410982   9.122291   3.521997
    22  C    6.906348   9.650927   9.109766  10.841770   4.880647
    23  H    5.317111   7.957015   7.411415   9.122262   3.521925
    24  C    7.494868  10.264030   9.724267  11.461681   5.424235
    25  H    7.647366  10.336100   9.807228  11.510735   5.689635
    26  H    7.647600  10.336111   9.807553  11.510715   5.689590
    27  H    8.578649  11.340111  10.808208  12.535550   6.508200
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.430107   0.000000
    18  C    2.452668   1.399236   0.000000
    19  C    2.452667   1.399235   2.418904   0.000000
    20  C    3.721279   2.413076   1.387061   2.784503   0.000000
    21  H    2.666425   2.149554   1.083510   3.397935   2.151172
    22  C    3.721282   2.413080   2.784510   1.387061   2.409992
    23  H    2.666425   2.149553   3.397934   1.083508   3.867977
    24  C    4.215464   2.785359   2.407573   2.407568   1.390898
    25  H    4.592620   3.394295   2.142301   3.868246   1.083743
    26  H    4.592622   3.394299   3.868252   2.142303   3.392665
    27  H    5.299443   3.869338   3.388884   3.388881   2.148406
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.867986   0.000000
    23  H    4.287879   2.151166   0.000000
    24  C    3.393232   1.390898   3.393223   0.000000
    25  H    2.475933   3.392664   4.951718   2.149874   0.000000
    26  H    4.951727   1.083743   2.475927   2.149875   4.288676
    27  H    4.288475   2.148406   4.288468   1.083979   2.476133
                   26         27
    26  H    0.000000
    27  H    2.476136   0.000000
 Stoichiometry    C15H9IO2
 Framework group  C1[X(C15H9IO2)]
 Deg. of freedom    75
 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        1.430436    3.082342    0.000233
      2          6           0        2.818173    3.195895    0.000376
      3          6           0        3.615143    2.060266    0.000327
      4          6           0        3.030439    0.796963    0.000152
      5          6           0        1.650763    0.725189    0.000010
      6          6           0        0.822088    1.831420    0.000047
      7          1           0        0.810423    3.971256    0.000274
      8          1           0        3.277353    4.177506    0.000525
      9          1           0        4.697427    2.116652    0.000426
     10          1           0       -0.256265    1.732373   -0.000076
     11         53           0        0.923342   -1.280982   -0.000215
     12          6           0        3.869233   -0.468294    0.000136
     13          8           0        3.150762   -1.548498    0.000053
     14          8           0        5.077710   -0.404824    0.000172
     15          6           0       -1.051388   -0.635973   -0.000353
     16          6           0       -2.235780   -0.393099   -0.000191
     17          6           0       -3.629943   -0.074482   -0.000047
     18          6           0       -4.315729    0.082401    1.209476
     19          6           0       -4.315589    0.084101   -1.209427
     20          6           0       -5.667213    0.394507    1.205157
     21          1           0       -3.781721   -0.042768    2.143907
     22          6           0       -5.667068    0.396227   -1.204834
     23          1           0       -3.781467   -0.039713   -2.143971
     24          6           0       -6.343980    0.551798    0.000232
     25          1           0       -6.194072    0.514732    2.144553
     26          1           0       -6.193822    0.517745   -2.144122
     27          1           0       -7.400262    0.795272    0.000343
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.6890501           0.1444448           0.1246238
 General basis read from cards:  (5D, 7F)
 There are   512 symmetry adapted cartesian basis functions of A   symmetry.
 There are   490 symmetry adapted basis functions of A   symmetry.
   490 basis functions,   777 primitive gaussians,   512 cartesian basis functions
    84 alpha electrons       84 beta electrons
       nuclear repulsion energy      1778.7888493560 Hartrees.
 NAtoms=   27 NActive=   27 NUniq=   27 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 =     1778.7737555988 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   27.
                        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 =     1778.7705172383 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   490 RedAO= T EigKep=  1.55D-06  NBF=   490
 NBsUse=   487 1.00D-06 EigRej=  6.04D-07 NBFU=   487
 Defaulting to unpruned grid for atomic number  53.
 ExpMin= 4.38D-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=    20155392.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.77D-15 for    460.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.03D-15 for   1314   1259.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.04D-14 for    460.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.25D-15 for   1303    240.
 Error on total polarization charges =  0.05170
 SCF Done:  E(RwB97XD) =  -7646.96410637     A.U. after   17 cycles
            NFock= 17  Conv=0.79D-08     -V/T= 2.0004
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -2.03
 (included in total energy above)

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

            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)
       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)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- **********-176.61287-165.98213-165.98083-165.97926
 Alpha  occ. eigenvalues --  -36.03500 -31.51731 -31.51273 -31.50820 -23.16040
 Alpha  occ. eigenvalues --  -23.15987 -23.15661 -23.15341 -23.15297 -19.23898
 Alpha  occ. eigenvalues --  -19.21373 -10.40252 -10.35278 -10.32370 -10.31453
 Alpha  occ. eigenvalues --  -10.31075 -10.30896 -10.30548 -10.30462 -10.30405
 Alpha  occ. eigenvalues --  -10.30092 -10.30091 -10.30052 -10.29669 -10.29482
 Alpha  occ. eigenvalues --  -10.29473  -6.54183  -4.94825  -4.93933  -4.92796
 Alpha  occ. eigenvalues --   -2.20309  -2.20186  -2.19174  -2.18421  -2.18270
 Alpha  occ. eigenvalues --   -1.17269  -1.08767  -0.98916  -0.97939  -0.90332
 Alpha  occ. eigenvalues --   -0.88575  -0.87566  -0.85924  -0.84765  -0.80661
 Alpha  occ. eigenvalues --   -0.73589  -0.72644  -0.71129  -0.70676  -0.66072
 Alpha  occ. eigenvalues --   -0.64270  -0.62139  -0.57827  -0.57520  -0.56907
 Alpha  occ. eigenvalues --   -0.55615  -0.54388  -0.53647  -0.53026  -0.52591
 Alpha  occ. eigenvalues --   -0.51982  -0.51542  -0.48582  -0.47853  -0.47526
 Alpha  occ. eigenvalues --   -0.45876  -0.44544  -0.44043  -0.43587  -0.42941
 Alpha  occ. eigenvalues --   -0.40778  -0.38240  -0.37390  -0.36327  -0.34918
 Alpha  occ. eigenvalues --   -0.34854  -0.34419  -0.32875  -0.32285
 Alpha virt. eigenvalues --    0.00127   0.01705   0.03522   0.04017   0.04637
 Alpha virt. eigenvalues --    0.06097   0.06747   0.07512   0.08358   0.08440
 Alpha virt. eigenvalues --    0.08687   0.09305   0.09611   0.10181   0.10281
 Alpha virt. eigenvalues --    0.10917   0.10981   0.11058   0.11927   0.12513
 Alpha virt. eigenvalues --    0.13215   0.13391   0.13464   0.13677   0.13904
 Alpha virt. eigenvalues --    0.14523   0.14842   0.15230   0.15371   0.16857
 Alpha virt. eigenvalues --    0.17049   0.17942   0.18171   0.18283   0.18714
 Alpha virt. eigenvalues --    0.19877   0.20231   0.20337   0.20733   0.20764
 Alpha virt. eigenvalues --    0.20924   0.21468   0.22250   0.22611   0.22612
 Alpha virt. eigenvalues --    0.23129   0.23651   0.24130   0.24483   0.24564
 Alpha virt. eigenvalues --    0.25199   0.25594   0.26178   0.26886   0.26926
 Alpha virt. eigenvalues --    0.27102   0.27620   0.28163   0.28531   0.28735
 Alpha virt. eigenvalues --    0.28942   0.28998   0.29308   0.29815   0.30323
 Alpha virt. eigenvalues --    0.30799   0.31503   0.31613   0.32091   0.32163
 Alpha virt. eigenvalues --    0.32477   0.33313   0.33437   0.33668   0.34201
 Alpha virt. eigenvalues --    0.34409   0.35454   0.35731   0.36101   0.36368
 Alpha virt. eigenvalues --    0.36836   0.36954   0.38015   0.38136   0.38807
 Alpha virt. eigenvalues --    0.40171   0.40463   0.40989   0.42121   0.42495
 Alpha virt. eigenvalues --    0.43073   0.43912   0.44278   0.45012   0.45767
 Alpha virt. eigenvalues --    0.47572   0.48891   0.49166   0.50290   0.52293
 Alpha virt. eigenvalues --    0.53822   0.55000   0.55313   0.55770   0.57292
 Alpha virt. eigenvalues --    0.59164   0.59562   0.60435   0.60442   0.61377
 Alpha virt. eigenvalues --    0.61753   0.61768   0.62178   0.62859   0.62967
 Alpha virt. eigenvalues --    0.63296   0.64081   0.65839   0.66745   0.67040
 Alpha virt. eigenvalues --    0.68866   0.69227   0.69911   0.70240   0.70566
 Alpha virt. eigenvalues --    0.71279   0.71559   0.71713   0.72978   0.73544
 Alpha virt. eigenvalues --    0.73731   0.74862   0.75682   0.76324   0.76986
 Alpha virt. eigenvalues --    0.77659   0.77806   0.78938   0.79175   0.79875
 Alpha virt. eigenvalues --    0.80614   0.80875   0.82032   0.82426   0.83406
 Alpha virt. eigenvalues --    0.83891   0.86180   0.86818   0.87868   0.88467
 Alpha virt. eigenvalues --    0.89093   0.90343   0.90750   0.91944   0.92155
 Alpha virt. eigenvalues --    0.93110   0.93983   0.94094   0.95549   0.95986
 Alpha virt. eigenvalues --    0.96668   0.98295   0.98550   0.99600   1.00801
 Alpha virt. eigenvalues --    1.02572   1.02894   1.03285   1.05713   1.06128
 Alpha virt. eigenvalues --    1.07020   1.07152   1.07501   1.09454   1.11064
 Alpha virt. eigenvalues --    1.11841   1.12572   1.14293   1.14680   1.15159
 Alpha virt. eigenvalues --    1.15483   1.16655   1.17496   1.18294   1.18789
 Alpha virt. eigenvalues --    1.19411   1.20694   1.20781   1.22552   1.25389
 Alpha virt. eigenvalues --    1.25701   1.27054   1.29971   1.30704   1.34005
 Alpha virt. eigenvalues --    1.34687   1.38615   1.39651   1.41019   1.43773
 Alpha virt. eigenvalues --    1.45473   1.49666   1.50840   1.53018   1.54359
 Alpha virt. eigenvalues --    1.57126   1.57854   1.58143   1.58957   1.59249
 Alpha virt. eigenvalues --    1.60647   1.60776   1.61627   1.61865   1.62598
 Alpha virt. eigenvalues --    1.64908   1.65436   1.66523   1.66799   1.67444
 Alpha virt. eigenvalues --    1.68310   1.68742   1.72968   1.74116   1.74897
 Alpha virt. eigenvalues --    1.75354   1.76172   1.77325   1.79274   1.81442
 Alpha virt. eigenvalues --    1.82251   1.82357   1.83711   1.83720   1.84761
 Alpha virt. eigenvalues --    1.86027   1.90043   1.90836   1.91605   1.92445
 Alpha virt. eigenvalues --    1.97391   1.98631   1.99418   2.00425   2.00948
 Alpha virt. eigenvalues --    2.00953   2.02102   2.02208   2.02854   2.04093
 Alpha virt. eigenvalues --    2.04140   2.05658   2.05941   2.06083   2.06933
 Alpha virt. eigenvalues --    2.08224   2.09661   2.10924   2.14187   2.14359
 Alpha virt. eigenvalues --    2.15687   2.16703   2.17442   2.26487   2.29043
 Alpha virt. eigenvalues --    2.29641   2.33080   2.35292   2.42127   2.43331
 Alpha virt. eigenvalues --    2.46022   2.47866   2.49470   2.49597   2.49723
 Alpha virt. eigenvalues --    2.52009   2.53088   2.54440   2.60328   2.66387
 Alpha virt. eigenvalues --    2.67456   2.71834   2.72843   2.74759   2.74888
 Alpha virt. eigenvalues --    2.75545   2.77329   2.78362   2.79890   2.80370
 Alpha virt. eigenvalues --    2.81499   2.82548   2.84279   2.84449   2.85104
 Alpha virt. eigenvalues --    2.85549   2.86215   2.87280   2.89074   2.89663
 Alpha virt. eigenvalues --    2.89690   2.90308   2.91002   2.91593   2.92519
 Alpha virt. eigenvalues --    2.94232   2.96100   2.96542   2.98867   2.99881
 Alpha virt. eigenvalues --    3.00368   3.02364   3.02602   3.06231   3.07801
 Alpha virt. eigenvalues --    3.08146   3.13680   3.13872   3.16762   3.18722
 Alpha virt. eigenvalues --    3.19202   3.19685   3.21355   3.28945   3.30434
 Alpha virt. eigenvalues --    3.31355   3.34512   3.35303   3.43251   3.44434
 Alpha virt. eigenvalues --    3.47879   3.48718   3.49066   3.51736   3.59513
 Alpha virt. eigenvalues --    3.61276   3.62168   3.63219   3.66711   3.70334
 Alpha virt. eigenvalues --    3.71203   3.73823   3.78869   3.83508   3.92761
 Alpha virt. eigenvalues --    4.08175   4.08301   4.11615   4.12514   4.14724
 Alpha virt. eigenvalues --    4.16719   4.18170   4.20622   4.24730   4.26101
 Alpha virt. eigenvalues --    4.32530   4.32803   4.36286   4.43104   4.64571
 Alpha virt. eigenvalues --    4.72714   4.93818   4.94030   5.12948   5.17432
 Alpha virt. eigenvalues --    5.29563   5.34621   5.73007   5.99885   6.14994
 Alpha virt. eigenvalues --    6.29182   6.44300  23.54322  23.64281  23.83047
 Alpha virt. eigenvalues --   23.99048  24.05310  24.08215  24.08440  24.10765
 Alpha virt. eigenvalues --   24.19907  24.20891  24.22517  24.23738  24.32406
 Alpha virt. eigenvalues --   24.33111  25.06874  28.13044  28.49695  28.56485
 Alpha virt. eigenvalues --   28.62551  28.64818  28.65870  28.76723  28.80117
 Alpha virt. eigenvalues --   28.89871  50.06345  50.21663 128.02369 128.10608
 Alpha virt. eigenvalues --  128.19571 151.880731902.29143
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    9.180228  -0.841004   1.049032   0.430044  -1.997603  -1.935135
     2  C   -0.841004   8.740432  -4.107359  -0.240837   1.245916   1.076673
     3  C    1.049032  -4.107359  18.074626  -0.668282  -5.403485  -2.182234
     4  C    0.430044  -0.240837  -0.668282  10.422026  -0.134757  -2.792042
     5  C   -1.997603   1.245916  -5.403485  -0.134757  13.559513  -1.790393
     6  C   -1.935135   1.076673  -2.182234  -2.792042  -1.790393  13.615470
     7  H    0.389627   0.011251  -0.029509  -0.000469  -0.018541   0.008647
     8  H   -0.016560   0.434947  -0.058413   0.018608  -0.007751  -0.014102
     9  H   -0.003605  -0.042728   0.484104  -0.095605  -0.003288   0.002444
    10  H   -0.064128  -0.007163  -0.006699   0.009670  -0.058858   0.477041
    11  I    0.003908  -0.021750  -0.004001  -0.299081   0.318717   0.137468
    12  C    0.299548  -0.142639  -0.315061  -0.641263  -0.291030  -0.642189
    13  O   -0.047246   0.059011  -0.194363  -0.368500   0.206812   0.283969
    14  O    0.008301   0.079288  -0.104582  -0.195627   0.020190  -0.004379
    15  C    0.032702  -0.090426   0.239977   0.625227   0.197822  -0.975218
    16  C   -0.238992   0.193447  -0.332960  -0.845252  -0.434390   1.611190
    17  C    0.044842  -0.086011   0.126579   0.345444   0.336558  -0.747428
    18  C   -0.000661  -0.002653  -0.000327   0.002317  -0.015450   0.017441
    19  C   -0.000907  -0.002657  -0.000337   0.002292  -0.014930   0.017087
    20  C    0.001126  -0.001477   0.001579   0.006308   0.022538  -0.027140
    21  H   -0.000070   0.000026  -0.000050  -0.000251  -0.001000   0.001217
    22  C    0.001124  -0.001482   0.001582   0.006319   0.022592  -0.027187
    23  H   -0.000069   0.000026  -0.000050  -0.000251  -0.001003   0.001220
    24  C    0.001314  -0.000176  -0.000079   0.000127  -0.004968   0.005774
    25  H    0.000010   0.000001  -0.000001  -0.000005  -0.000063   0.000058
    26  H    0.000010   0.000001  -0.000001  -0.000005  -0.000063   0.000058
    27  H    0.000003   0.000000  -0.000000  -0.000001  -0.000007   0.000002
               7          8          9         10         11         12
     1  C    0.389627  -0.016560  -0.003605  -0.064128   0.003908   0.299548
     2  C    0.011251   0.434947  -0.042728  -0.007163  -0.021750  -0.142639
     3  C   -0.029509  -0.058413   0.484104  -0.006699  -0.004001  -0.315061
     4  C   -0.000469   0.018608  -0.095605   0.009670  -0.299081  -0.641263
     5  C   -0.018541  -0.007751  -0.003288  -0.058858   0.318717  -0.291030
     6  C    0.008647  -0.014102   0.002444   0.477041   0.137468  -0.642189
     7  H    0.442454  -0.004909  -0.000057  -0.005128  -0.000050   0.000194
     8  H   -0.004909   0.444696  -0.004223  -0.000074   0.000044   0.005530
     9  H   -0.000057  -0.004223   0.439702   0.000021  -0.000154   0.015493
    10  H   -0.005128  -0.000074   0.000021   0.434211  -0.009247   0.005922
    11  I   -0.000050   0.000044  -0.000154  -0.009247  51.714415   0.033311
    12  C    0.000194   0.005530   0.015493   0.005922   0.033311   7.165438
    13  O    0.000028   0.000024  -0.000233   0.000112  -0.014165   0.103583
    14  O   -0.000015   0.000077   0.008711   0.000040  -0.000553   0.539059
    15  C   -0.000208   0.000005   0.000055  -0.016208   0.221844  -0.066918
    16  C    0.003482  -0.000047   0.000038   0.017310  -0.042990   0.020045
    17  C   -0.001498   0.000014  -0.000011  -0.005683  -0.039167  -0.007553
    18  C    0.000038   0.000000   0.000000  -0.002548   0.004316   0.001291
    19  C    0.000038   0.000000   0.000000  -0.002538   0.004288   0.001292
    20  C   -0.000036   0.000000  -0.000000   0.000224   0.002104  -0.000140
    21  H   -0.000000   0.000000   0.000000  -0.000011  -0.000028   0.000014
    22  C   -0.000036   0.000000  -0.000000   0.000227   0.002096  -0.000140
    23  H   -0.000000   0.000000   0.000000  -0.000011  -0.000028   0.000014
    24  C    0.000008  -0.000000  -0.000000  -0.000270   0.000093   0.000070
    25  H    0.000000  -0.000000   0.000000  -0.000000   0.000000   0.000000
    26  H    0.000000  -0.000000   0.000000  -0.000000   0.000000   0.000000
    27  H    0.000000  -0.000000   0.000000  -0.000000   0.000000   0.000000
              13         14         15         16         17         18
     1  C   -0.047246   0.008301   0.032702  -0.238992   0.044842  -0.000661
     2  C    0.059011   0.079288  -0.090426   0.193447  -0.086011  -0.002653
     3  C   -0.194363  -0.104582   0.239977  -0.332960   0.126579  -0.000327
     4  C   -0.368500  -0.195627   0.625227  -0.845252   0.345444   0.002317
     5  C    0.206812   0.020190   0.197822  -0.434390   0.336558  -0.015450
     6  C    0.283969  -0.004379  -0.975218   1.611190  -0.747428   0.017441
     7  H    0.000028  -0.000015  -0.000208   0.003482  -0.001498   0.000038
     8  H    0.000024   0.000077   0.000005  -0.000047   0.000014   0.000000
     9  H   -0.000233   0.008711   0.000055   0.000038  -0.000011   0.000000
    10  H    0.000112   0.000040  -0.016208   0.017310  -0.005683  -0.002548
    11  I   -0.014165  -0.000553   0.221844  -0.042990  -0.039167   0.004316
    12  C    0.103583   0.539059  -0.066918   0.020045  -0.007553   0.001291
    13  O    8.551623  -0.123908  -0.041617   0.028326  -0.006163   0.000155
    14  O   -0.123908   8.189396   0.001681  -0.000984   0.000209   0.000001
    15  C   -0.041617   0.001681   7.537361  -1.941680   1.086742  -0.205937
    16  C    0.028326  -0.000984  -1.941680  10.517706  -3.277635   0.246866
    17  C   -0.006163   0.000209   1.086742  -3.277635   8.817290  -0.620687
    18  C    0.000155   0.000001  -0.205937   0.246866  -0.620687  12.362736
    19  C    0.000154   0.000001  -0.205847   0.246073  -0.621351  -4.481871
    20  C   -0.000033   0.000001   0.157958  -0.282804   0.367122  -2.209497
    21  H   -0.000000   0.000000  -0.003670   0.039652  -0.065811   0.476126
    22  C   -0.000033   0.000001   0.157813  -0.282955   0.367640   0.989141
    23  H   -0.000000   0.000000  -0.003667   0.039638  -0.065794  -0.013281
    24  C    0.000003  -0.000000  -0.011371  -0.159614  -0.348249   0.066661
    25  H   -0.000000  -0.000000  -0.000193   0.005152   0.015548  -0.047135
    26  H   -0.000000  -0.000000  -0.000193   0.005151   0.015550  -0.004211
    27  H    0.000000  -0.000000  -0.000050   0.004253   0.016406  -0.018887
              19         20         21         22         23         24
     1  C   -0.000907   0.001126  -0.000070   0.001124  -0.000069   0.001314
     2  C   -0.002657  -0.001477   0.000026  -0.001482   0.000026  -0.000176
     3  C   -0.000337   0.001579  -0.000050   0.001582  -0.000050  -0.000079
     4  C    0.002292   0.006308  -0.000251   0.006319  -0.000251   0.000127
     5  C   -0.014930   0.022538  -0.001000   0.022592  -0.001003  -0.004968
     6  C    0.017087  -0.027140   0.001217  -0.027187   0.001220   0.005774
     7  H    0.000038  -0.000036  -0.000000  -0.000036  -0.000000   0.000008
     8  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000000
     9  H    0.000000  -0.000000   0.000000  -0.000000   0.000000  -0.000000
    10  H   -0.002538   0.000224  -0.000011   0.000227  -0.000011  -0.000270
    11  I    0.004288   0.002104  -0.000028   0.002096  -0.000028   0.000093
    12  C    0.001292  -0.000140   0.000014  -0.000140   0.000014   0.000070
    13  O    0.000154  -0.000033  -0.000000  -0.000033  -0.000000   0.000003
    14  O    0.000001   0.000001   0.000000   0.000001   0.000000  -0.000000
    15  C   -0.205847   0.157958  -0.003670   0.157813  -0.003667  -0.011371
    16  C    0.246073  -0.282804   0.039652  -0.282955   0.039638  -0.159614
    17  C   -0.621351   0.367122  -0.065811   0.367640  -0.065794  -0.348249
    18  C   -4.481871  -2.209497   0.476126   0.989141  -0.013281   0.066661
    19  C   12.364533   0.988898  -0.013291  -2.210196   0.476103   0.067627
    20  C    0.988898   6.794318  -0.064768  -0.238747  -0.007120   0.344231
    21  H   -0.013291  -0.064768   0.446105  -0.007121  -0.000026   0.001125
    22  C   -2.210196  -0.238747  -0.007121   6.794789  -0.064759   0.343869
    23  H    0.476103  -0.007120  -0.000026  -0.064759   0.446106   0.001123
    24  C    0.067627   0.344231   0.001125   0.343869   0.001123   5.542527
    25  H   -0.004211   0.422469  -0.004206  -0.008673   0.000027  -0.020060
    26  H   -0.047142  -0.008673   0.000027   0.422474  -0.004206  -0.020059
    27  H   -0.018884  -0.022573  -0.000067  -0.022573  -0.000067   0.426562
              25         26         27
     1  C    0.000010   0.000010   0.000003
     2  C    0.000001   0.000001   0.000000
     3  C   -0.000001  -0.000001  -0.000000
     4  C   -0.000005  -0.000005  -0.000001
     5  C   -0.000063  -0.000063  -0.000007
     6  C    0.000058   0.000058   0.000002
     7  H    0.000000   0.000000   0.000000
     8  H   -0.000000  -0.000000  -0.000000
     9  H    0.000000   0.000000   0.000000
    10  H   -0.000000  -0.000000  -0.000000
    11  I    0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000
    13  O   -0.000000  -0.000000   0.000000
    14  O   -0.000000  -0.000000  -0.000000
    15  C   -0.000193  -0.000193  -0.000050
    16  C    0.005152   0.005151   0.004253
    17  C    0.015548   0.015550   0.016406
    18  C   -0.047135  -0.004211  -0.018887
    19  C   -0.004211  -0.047142  -0.018884
    20  C    0.422469  -0.008673  -0.022573
    21  H   -0.004206   0.000027  -0.000067
    22  C   -0.008673   0.422474  -0.022573
    23  H    0.000027  -0.004206  -0.000067
    24  C   -0.020060  -0.020059   0.426562
    25  H    0.449677  -0.000065  -0.004712
    26  H   -0.000065   0.449674  -0.004712
    27  H   -0.004712  -0.004712   0.447740
 Mulliken charges:
               1
     1  C   -0.295837
     2  C   -0.252658
     3  C   -0.569688
     4  C    0.413844
     5  C    0.246923
     6  C   -0.118313
     7  H    0.204688
     8  H    0.202132
     9  H    0.199336
    10  H    0.233788
    11  I    0.988608
    12  C   -0.083873
    13  O   -0.437539
    14  O   -0.416909
    15  C   -0.695985
    16  C    0.861974
    17  C    0.353097
    18  C   -0.543945
    19  C   -0.544222
    20  C   -0.245871
    21  H    0.196078
    22  C   -0.245767
    23  H    0.196075
    24  C   -0.236267
    25  H    0.196381
    26  H    0.196383
    27  H    0.197565
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.091149
     2  C   -0.050526
     3  C   -0.370351
     4  C    0.413844
     5  C    0.246923
     6  C    0.115475
    11  I    0.988608
    12  C   -0.083873
    13  O   -0.437539
    14  O   -0.416909
    15  C   -0.695985
    16  C    0.861974
    17  C    0.353097
    18  C   -0.347867
    19  C   -0.348147
    20  C   -0.049490
    22  C   -0.049384
    24  C   -0.038702
 Electronic spatial extent (au):  <R**2>=           8057.3051
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=            -11.2680    Y=              3.9872    Z=             -0.0001  Tot=             11.9526
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -148.6929   YY=           -115.7776   ZZ=           -119.8370
   XY=             12.2463   XZ=             -0.0033   YZ=             -0.0051
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -20.5904   YY=             12.3249   ZZ=              8.2655
   XY=             12.2463   XZ=             -0.0033   YZ=             -0.0051
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -368.0403  YYY=            -23.1711  ZZZ=             -0.0094  XYY=             50.6909
  XXY=             83.8231  XXZ=              0.0129  XZZ=            -13.8304  YZZ=            -29.4716
  YYZ=             -0.0023  XYZ=              0.0443
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -8934.5866 YYYY=          -1357.1084 ZZZZ=           -354.2705 XXXY=             31.8032
 XXXZ=             -0.1800 YYYX=             71.7782 YYYZ=              0.0509 ZZZX=             -0.0350
 ZZZY=             -0.0423 XXYY=          -1812.9513 XXZZ=          -1390.8480 YYZZ=           -359.5321
 XXYZ=             -0.1615 YYXZ=              0.0419 ZZXY=            -57.7090
 N-N= 1.778770517238D+03 E-N=-2.167440244073D+04  KE= 7.643580985511D+03
 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          -0.000278824    0.000140532    0.000000725
      2        6           0.000945502    0.001092303   -0.000000356
      3        6           0.000427550   -0.001020082    0.000000049
      4        6           0.003044238   -0.000703172    0.000001172
      5        6          -0.001665118   -0.005109895    0.000002824
      6        6           0.001080681   -0.000822465   -0.000002205
      7        1          -0.000008357    0.000176889   -0.000000290
      8        1           0.000045573    0.000183304   -0.000000170
      9        1          -0.000027719    0.001967368    0.000000693
     10        1           0.000004462    0.000607384    0.000000635
     11       53          -0.014061747    0.002131917   -0.000004400
     12        6          -0.020571123    0.001213008   -0.000005508
     13        8           0.015667664    0.003512784    0.000002294
     14        8           0.013830897   -0.002560466    0.000002541
     15        6           0.002048856   -0.001002739    0.000005677
     16        6           0.000112418    0.000008639   -0.000002960
     17        6          -0.000523448    0.000192434    0.000000248
     18        6           0.000899327   -0.000251838    0.000915850
     19        6           0.000899224   -0.000244479   -0.000918262
     20        6          -0.000277473    0.000025978    0.000602725
     21        1          -0.000113149    0.000064475    0.000559562
     22        6          -0.000277806    0.000020629   -0.000600213
     23        1          -0.000112535    0.000062762   -0.000559920
     24        6          -0.000666476    0.000149129   -0.000000132
     25        1          -0.000058327    0.000045095    0.000315213
     26        1          -0.000057755    0.000048137   -0.000315848
     27        1          -0.000306533    0.000072369    0.000000055
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.020571123 RMS     0.003754923

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.028052196 RMS     0.005212800
 Search for a local minimum.
 Step number   1 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00527   0.00527   0.01228
     Eigenvalues ---    0.01690   0.01705   0.01971   0.01976   0.02117
     Eigenvalues ---    0.02171   0.02184   0.02198   0.02209   0.02210
     Eigenvalues ---    0.02215   0.02217   0.02224   0.02232   0.02236
     Eigenvalues ---    0.02238   0.02239   0.02268   0.02316   0.04335
     Eigenvalues ---    0.04615   0.12899   0.14808   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.22000   0.22000   0.22000
     Eigenvalues ---    0.22496   0.23475   0.24500   0.25000   0.25000
     Eigenvalues ---    0.25000   0.25000   0.25000   0.25000   0.30556
     Eigenvalues ---    0.35518   0.35541   0.35545   0.35546   0.35546
     Eigenvalues ---    0.35551   0.35574   0.35574   0.35647   0.40974
     Eigenvalues ---    0.42195   0.42717   0.43037   0.43381   0.46187
     Eigenvalues ---    0.46550   0.47048   0.47245   0.47326   0.47834
     Eigenvalues ---    0.48199   0.48570   0.67943   0.99888   1.00408
 RFO step:  Lambda=-1.19057074D-02 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.14348462 RMS(Int)=  0.00634333
 Iteration  2 RMS(Cart)=  0.02730451 RMS(Int)=  0.00019470
 Iteration  3 RMS(Cart)=  0.00037992 RMS(Int)=  0.00001577
 Iteration  4 RMS(Cart)=  0.00000012 RMS(Int)=  0.00001577
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.63121  -0.00347   0.00000  -0.00871  -0.00875   2.62246
    R2        2.62862  -0.00111   0.00000  -0.00311  -0.00311   2.62551
    R3        2.04805   0.00015   0.00000   0.00040   0.00040   2.04845
    R4        2.62176  -0.00180   0.00000  -0.00435  -0.00438   2.61738
    R5        2.04790   0.00018   0.00000   0.00050   0.00050   2.04839
    R6        2.63060   0.00379   0.00000   0.00867   0.00867   2.63927
    R7        2.04799   0.00008   0.00000   0.00021   0.00021   2.04820
    R8        2.61074   0.01703   0.00000   0.03548   0.03552   2.64625
    R9        2.86868   0.00314   0.00000   0.00989   0.00989   2.87857
   R10        2.61196   0.00194   0.00000   0.00459   0.00462   2.61658
   R11        4.03263   0.00297   0.00000   0.02111   0.02111   4.05375
   R12        2.04637  -0.00006   0.00000  -0.00017  -0.00017   2.04620
   R13        3.92572  -0.00171   0.00000  -0.01072  -0.01072   3.91499
   R14        2.45158  -0.01160   0.00000  -0.01677  -0.01677   2.43481
   R15        2.28684   0.01368   0.00000   0.01353   0.01353   2.30037
   R16        2.28475   0.00053   0.00000   0.00052   0.00052   2.28527
   R17        2.70251   0.00064   0.00000   0.00151   0.00151   2.70402
   R18        2.64417   0.00119   0.00000   0.00256   0.00256   2.64673
   R19        2.64417   0.00119   0.00000   0.00256   0.00256   2.64673
   R20        2.62117   0.00085   0.00000   0.00173   0.00173   2.62289
   R21        2.04754   0.00042   0.00000   0.00114   0.00114   2.04868
   R22        2.62117   0.00085   0.00000   0.00173   0.00173   2.62289
   R23        2.04753   0.00042   0.00000   0.00114   0.00114   2.04867
   R24        2.62842   0.00115   0.00000   0.00236   0.00236   2.63077
   R25        2.04798   0.00031   0.00000   0.00084   0.00084   2.04881
   R26        2.62842   0.00115   0.00000   0.00236   0.00236   2.63077
   R27        2.04798   0.00031   0.00000   0.00084   0.00084   2.04882
   R28        2.04842   0.00032   0.00000   0.00086   0.00086   2.04929
    A1        2.10508   0.00033   0.00000  -0.00412  -0.00416   2.10092
    A2        2.09819  -0.00027   0.00000   0.00149   0.00151   2.09971
    A3        2.07991  -0.00007   0.00000   0.00263   0.00265   2.08256
    A4        2.10108  -0.00064   0.00000  -0.00809  -0.00817   2.09291
    A5        2.08998   0.00029   0.00000   0.00386   0.00390   2.09388
    A6        2.09213   0.00035   0.00000   0.00423   0.00427   2.09640
    A7        2.09619   0.00542   0.00000   0.02283   0.02280   2.11899
    A8        2.13067  -0.00472   0.00000  -0.02309  -0.02308   2.10759
    A9        2.05633  -0.00070   0.00000   0.00026   0.00028   2.05660
   A10        2.05625  -0.00432   0.00000  -0.01291  -0.01287   2.04338
   A11        2.12269  -0.02006   0.00000  -0.07837  -0.07840   2.04430
   A12        2.10424   0.02438   0.00000   0.09129   0.09126   2.19551
   A13        2.16174  -0.00709   0.00000  -0.02384  -0.02377   2.13798
   A14        1.97062   0.02805   0.00000   0.10550   0.10546   2.07608
   A15        2.15082  -0.02096   0.00000  -0.08165  -0.08169   2.06913
   A16        2.04603   0.00630   0.00000   0.02614   0.02617   2.07219
   A17        2.11503  -0.00377   0.00000  -0.01666  -0.01668   2.09836
   A18        2.12213  -0.00253   0.00000  -0.00948  -0.00949   2.11264
   A19        1.60294   0.00028   0.00000   0.00107   0.00107   1.60401
   A20        1.96924   0.01564   0.00000   0.05970   0.05970   2.02894
   A21        2.10374  -0.00406   0.00000  -0.01549  -0.01549   2.08825
   A22        2.21020  -0.01158   0.00000  -0.04421  -0.04421   2.16600
   A23        2.09770  -0.00025   0.00000  -0.00102  -0.00102   2.09668
   A24        2.09770  -0.00025   0.00000  -0.00102  -0.00102   2.09668
   A25        2.08778   0.00050   0.00000   0.00204   0.00205   2.08982
   A26        2.09449  -0.00036   0.00000  -0.00147  -0.00147   2.09301
   A27        2.08401   0.00058   0.00000   0.00307   0.00307   2.08708
   A28        2.10469  -0.00022   0.00000  -0.00160  -0.00160   2.10309
   A29        2.09449  -0.00036   0.00000  -0.00148  -0.00148   2.09301
   A30        2.08401   0.00058   0.00000   0.00307   0.00307   2.08708
   A31        2.10468  -0.00022   0.00000  -0.00159  -0.00159   2.10309
   A32        2.09697   0.00004   0.00000   0.00020   0.00020   2.09717
   A33        2.08971  -0.00012   0.00000  -0.00068  -0.00068   2.08903
   A34        2.09650   0.00008   0.00000   0.00048   0.00048   2.09698
   A35        2.09697   0.00005   0.00000   0.00020   0.00020   2.09717
   A36        2.08972  -0.00012   0.00000  -0.00068  -0.00068   2.08903
   A37        2.09650   0.00008   0.00000   0.00048   0.00048   2.09698
   A38        2.09567   0.00013   0.00000   0.00051   0.00051   2.09618
   A39        2.09376  -0.00006   0.00000  -0.00026  -0.00026   2.09350
   A40        2.09376  -0.00006   0.00000  -0.00025  -0.00025   2.09350
   A41        3.25504  -0.00055   0.00000  -0.01049  -0.01050   3.24455
   A42        3.11917  -0.00017   0.00000  -0.00913  -0.00914   3.11004
   A43        3.14182  -0.00001   0.00000  -0.00012  -0.00012   3.14170
   A44        3.14155  -0.00000   0.00000  -0.00001  -0.00001   3.14155
    D1        0.00001  -0.00000   0.00000  -0.00000  -0.00000   0.00000
    D2       -3.14159  -0.00000   0.00000  -0.00001  -0.00001   3.14159
    D3        3.14159   0.00000   0.00000   0.00001   0.00001  -3.14159
    D4       -0.00000   0.00000   0.00000   0.00000   0.00000  -0.00000
    D5       -0.00000   0.00000   0.00000   0.00001   0.00001   0.00000
    D6       -3.14158   0.00000   0.00000   0.00000   0.00000  -3.14158
    D7       -3.14159  -0.00000   0.00000  -0.00000  -0.00000  -3.14159
    D8        0.00002  -0.00000   0.00000  -0.00001  -0.00001   0.00001
    D9       -0.00001   0.00000   0.00000   0.00001   0.00001  -0.00001
   D10        3.14158  -0.00000   0.00000  -0.00000  -0.00000   3.14158
   D11        3.14158   0.00000   0.00000   0.00001   0.00001   3.14159
   D12       -0.00001   0.00000   0.00000   0.00000   0.00000  -0.00001
   D13        0.00002  -0.00000   0.00000  -0.00001  -0.00001   0.00001
   D14       -3.14156  -0.00000   0.00000  -0.00002  -0.00002  -3.14158
   D15       -3.14158  -0.00000   0.00000  -0.00001  -0.00001  -3.14158
   D16        0.00003  -0.00000   0.00000  -0.00002  -0.00002   0.00001
   D17       -0.00001   0.00000   0.00000   0.00001   0.00001   0.00000
   D18       -3.14158  -0.00000   0.00000  -0.00002  -0.00002   3.14159
   D19        3.14156   0.00000   0.00000   0.00002   0.00002   3.14159
   D20        0.00000  -0.00000   0.00000  -0.00001  -0.00001  -0.00001
   D21        3.14152  -0.00000   0.00000  -0.00009  -0.00009   3.14142
   D22       -0.00010   0.00000   0.00000   0.00014   0.00014   0.00004
   D23       -0.00006  -0.00000   0.00000  -0.00011  -0.00011  -0.00017
   D24        3.14151   0.00000   0.00000   0.00013   0.00013  -3.14155
   D25        0.00001  -0.00000   0.00000  -0.00001  -0.00001  -0.00001
   D26        3.14158  -0.00000   0.00000  -0.00001  -0.00001   3.14158
   D27        3.14156   0.00000   0.00000   0.00003   0.00003   3.14159
   D28       -0.00004   0.00000   0.00000   0.00003   0.00003  -0.00001
   D29        3.14159  -0.00000   0.00000  -0.00003  -0.00003   3.14156
   D30        0.00003  -0.00000   0.00000  -0.00007  -0.00007  -0.00004
   D31       -1.59053   0.00020   0.00000   0.00645   0.00644  -1.58409
   D32        1.58936  -0.00020   0.00000  -0.00644  -0.00643   1.58294
   D33        3.13896   0.00001   0.00000  -0.00037  -0.00037   3.13859
   D34       -0.00336   0.00005   0.00000   0.00066   0.00065  -0.00270
   D35       -0.00099  -0.00004   0.00000  -0.00042  -0.00042  -0.00141
   D36        3.13987  -0.00000   0.00000   0.00060   0.00060   3.14048
   D37       -3.13894  -0.00002   0.00000   0.00035   0.00035  -3.13858
   D38        0.00331  -0.00005   0.00000  -0.00063  -0.00062   0.00269
   D39        0.00102   0.00004   0.00000   0.00040   0.00040   0.00142
   D40       -3.13992   0.00000   0.00000  -0.00057  -0.00058  -3.14050
   D41        0.00039   0.00002   0.00000   0.00020   0.00020   0.00059
   D42        3.14129   0.00004   0.00000   0.00096   0.00096  -3.14093
   D43       -3.14047  -0.00002   0.00000  -0.00083  -0.00083  -3.14131
   D44        0.00043   0.00000   0.00000  -0.00007  -0.00007   0.00036
   D45       -0.00043  -0.00002   0.00000  -0.00017  -0.00017  -0.00060
   D46       -3.14126  -0.00004   0.00000  -0.00098  -0.00098   3.14094
   D47        3.14050   0.00002   0.00000   0.00082   0.00082   3.14132
   D48       -0.00034  -0.00000   0.00000   0.00001   0.00001  -0.00032
   D49        0.00020   0.00001   0.00000   0.00003   0.00003   0.00024
   D50        3.14112   0.00002   0.00000   0.00049   0.00049  -3.14157
   D51       -3.14070  -0.00002   0.00000  -0.00073  -0.00073  -3.14143
   D52        0.00021  -0.00001   0.00000  -0.00027  -0.00027  -0.00006
   D53       -0.00018  -0.00001   0.00000  -0.00005  -0.00005  -0.00023
   D54       -3.14110  -0.00002   0.00000  -0.00051  -0.00051   3.14158
   D55        3.14065   0.00002   0.00000   0.00076   0.00076   3.14141
   D56       -0.00027   0.00001   0.00000   0.00030   0.00030   0.00004
         Item               Value     Threshold  Converged?
 Maximum Force            0.028052     0.000450     NO 
 RMS     Force            0.005213     0.000300     NO 
 Maximum Displacement     0.928067     0.001800     NO 
 RMS     Displacement     0.168315     0.001200     NO 
 Predicted change in Energy=-6.213930D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.279632    2.921680    0.000260
      2          6           0        2.650216    3.139243    0.000365
      3          6           0        3.520633    2.061858    0.000276
      4          6           0        3.050837    0.746602    0.000092
      5          6           0        1.662231    0.565737   -0.000007
      6          6           0        0.773723    1.627704    0.000070
      7          1           0        0.592700    3.760230    0.000325
      8          1           0        3.037802    4.151544    0.000512
      9          1           0        4.593471    2.216046    0.000347
     10          1           0       -0.296124    1.460690   -0.000024
     11         53           0        0.874998   -1.429743   -0.000298
     12          6           0        4.093862   -0.363559    0.000022
     13          8           0        3.641874   -1.570122    0.000048
     14          8           0        5.277202   -0.078020    0.000169
     15          6           0       -1.076364   -0.733874   -0.000244
     16          6           0       -2.251131   -0.446891   -0.000107
     17          6           0       -3.629757   -0.063634   -0.000001
     18          6           0       -4.307022    0.124739    1.211395
     19          6           0       -4.306730    0.126476   -1.211290
     20          6           0       -5.643304    0.499974    1.206414
     21          1           0       -3.780827   -0.024115    2.147483
     22          6           0       -5.643011    0.501710   -1.206094
     23          1           0       -3.780305   -0.021021   -2.147463
     24          6           0       -6.312236    0.688869    0.000214
     25          1           0       -6.163804    0.645381    2.146305
     26          1           0       -6.163287    0.648450   -2.145903
     27          1           0       -7.356286    0.982058    0.000299
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.387744   0.000000
     3  C    2.400288   1.385057   0.000000
     4  C    2.805019   2.425949   1.396642   0.000000
     5  C    2.386807   2.756637   2.385799   1.400335   0.000000
     6  C    1.389358   2.409559   2.781008   2.441636   1.384637
     7  H    1.083993   2.149185   3.384857   3.889009   3.368780
     8  H    2.145631   1.083964   2.144741   3.404967   3.840600
     9  H    3.388133   2.151402   1.083861   2.130490   3.363880
    10  H    2.148836   3.390937   3.863811   3.422290   2.153159
    11  I    4.370195   4.901737   4.380715   3.077458   2.145152
    12  C    4.325817   3.788633   2.492236   1.523273   2.603157
    13  O    5.075084   4.812640   3.634004   2.390928   2.912196
    14  O    4.997876   4.153533   2.768504   2.374174   3.671844
    15  C    4.348998   5.374795   5.380381   4.384700   3.031318
    16  C    4.879913   6.073183   6.293416   5.434638   4.042254
    17  C    5.745798   7.049573   7.459611   6.729548   5.329281
    18  C    6.363994   7.678345   8.154228   7.482784   6.106878
    19  C    6.363053   7.677497   8.153601   7.482365   6.106443
    20  C    7.432799   8.786510   9.374006   8.780895   7.404769
    21  H    6.236707   7.481662   7.891331   7.202564   5.881030
    22  C    7.431993   8.785769   9.373461   8.780538   7.404411
    23  H    6.234995   7.480109   7.890176   7.201787   5.880225
    24  C    7.913399   9.291387   9.928263   9.363251   7.975417
    25  H    8.074143   9.408047  10.019988   9.461822   8.115406
    26  H    8.072832   9.406824  10.019088   9.461237   8.114828
    27  H    8.851057  10.236382  10.930386  10.409786   9.028121
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.140195   0.000000
     8  H    3.390549   2.476218   0.000000
     9  H    3.864792   4.288435   2.483195   0.000000
    10  H    1.082805   2.465338   4.284362   4.947595   0.000000
    11  I    3.059124   5.197645   5.985690   5.207573   3.118674
    12  C    3.871493   5.409600   4.636963   2.627541   4.753931
    13  O    4.295624   6.140857   5.753466   3.903922   4.969271
    14  O    4.815684   6.056131   4.785825   2.393789   5.781832
    15  C    2.999979   4.794031   6.386992   6.391326   2.329138
    16  C    3.667927   5.078114   7.008454   7.344372   2.731469
    17  C    4.717125   5.696584   7.888224   8.533371   3.665607
    18  C    5.435089   6.220190   8.463324   9.222742   4.397682
    19  C    5.434343   6.219050   8.462375   9.222144   4.396846
    20  C    6.626106   7.139444   9.494723  10.449452   5.565142
    21  H    5.299417   6.169221   8.278848   8.930699   4.354262
    22  C    6.625494   7.138451   9.493877  10.448924   5.564481
    23  H    5.298053   6.167173   8.277118   8.929596   4.352756
    24  C    7.147883   7.557208   9.970623  11.012116   6.065419
    25  H    7.328067   7.743246  10.078054  11.081114   6.300883
    26  H    7.327090   7.741629  10.076647  11.080234   6.299852
    27  H    8.155606   8.420488  10.866587  12.013301   7.076368
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.390846   0.000000
    13  O    2.770435   1.288444   0.000000
    14  O    4.605057   1.217302   2.213745   0.000000
    15  C    2.071726   5.183471   4.791772   6.387326   0.000000
    16  C    3.276993   6.345541   5.999096   7.537364   1.209313
    17  C    4.707343   7.729441   7.426044   8.906970   2.639894
    18  C    5.544182   8.501807   8.217352   9.662584   3.555621
    19  C    5.544242   8.501609   8.217426   9.662360   3.555573
    20  C    6.904218   9.849542   9.589325  11.002116   4.882146
    21  H    5.316528   8.169305   7.880235   9.309230   3.525707
    22  C    6.904267   9.849371   9.589388  11.001918   4.882111
    23  H    5.316641   8.168938   7.880372   9.308814   3.525622
    24  C    7.492987  10.459182  10.207220  11.614783   5.425731
    25  H    7.645834  10.528258  10.279406  11.663011   5.691403
    26  H    7.645911  10.527975  10.279511  11.662683   5.691349
    27  H    8.577344  11.528946  11.290401  12.677886   6.510134
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.430907   0.000000
    18  C    2.453811   1.400591   0.000000
    19  C    2.453813   1.400591   2.422686   0.000000
    20  C    3.722779   2.414014   1.387975   2.787691   0.000000
    21  H    2.670366   2.153154   1.084112   3.403029   2.151534
    22  C    3.722781   2.414014   2.787692   1.387975   2.412508
    23  H    2.670370   2.153154   3.403029   1.084111   3.871781
    24  C    4.216933   2.786028   2.409582   2.409581   1.392146
    25  H    4.594470   3.395692   2.143073   3.871877   1.084186
    26  H    4.594472   3.395693   3.871878   2.143073   3.395652
    27  H    5.301368   3.870464   3.391129   3.391130   2.149750
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.871782   0.000000
    23  H    4.294947   2.151533   0.000000
    24  C    3.395164   1.392145   3.395163   0.000000
    25  H    2.475238   3.395651   4.955966   2.151658   0.000000
    26  H    4.955968   1.084186   2.475236   2.151659   4.292209
    27  H    4.290302   2.149751   4.290301   1.084436   2.478045
                   26         27
    26  H    0.000000
    27  H    2.478048   0.000000
 Stoichiometry    C15H9IO2
 Framework group  C1[X(C15H9IO2)]
 Deg. of freedom    75
 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        1.217781    2.983877    0.000284
      2          6           0        2.584315    3.225582    0.000389
      3          6           0        3.473601    2.163719    0.000300
      4          6           0        3.027078    0.840380    0.000115
      5          6           0        1.641878    0.635050    0.000017
      6          6           0        0.734776    1.681179    0.000094
      7          1           0        0.516165    3.810180    0.000349
      8          1           0        2.953985    4.244563    0.000536
      9          1           0        4.543552    2.336806    0.000371
     10          1           0       -0.331958    1.495320   -0.000000
     11         53           0        0.889966   -1.374006   -0.000274
     12          6           0        4.089523   -0.251210    0.000046
     13          8           0        3.658888   -1.465558    0.000072
     14          8           0        5.267642    0.055158    0.000193
     15          6           0       -1.073367   -0.712665   -0.000220
     16          6           0       -2.253013   -0.446449   -0.000083
     17          6           0       -3.638185   -0.087569    0.000023
     18          6           0       -4.318668    0.088828    1.211419
     19          6           0       -4.318406    0.090570   -1.211266
     20          6           0       -5.661360    0.440434    1.206437
     21          1           0       -3.789929   -0.050721    2.147507
     22          6           0       -5.661098    0.442175   -1.206070
     23          1           0       -3.789462   -0.047618   -2.147439
     24          6           0       -6.333520    0.617501    0.000237
     25          1           0       -6.184344    0.576637    2.146329
     26          1           0       -6.183881    0.579714   -2.145879
     27          1           0       -7.382579    0.892228    0.000323
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.6710985           0.1420298           0.1222527
 Basis read from rwf:  (5D, 7F)
 There are   512 symmetry adapted cartesian basis functions of A   symmetry.
 There are   490 symmetry adapted basis functions of A   symmetry.
   490 basis functions,   777 primitive gaussians,   512 cartesian basis functions
    84 alpha electrons       84 beta electrons
       nuclear repulsion energy      1746.7020296315 Hartrees.
 NAtoms=   27 NActive=   27 NUniq=   27 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 =     1746.6868855479 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   27.
                        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 =     1746.6834923801 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   490 RedAO= T EigKep=  1.58D-06  NBF=   490
 NBsUse=   487 1.00D-06 EigRej=  6.57D-07 NBFU=   487
 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=    0.999963   -0.000004   -0.000003   -0.008611 Ang=  -0.99 deg.
 ExpMin= 4.38D-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=    20046675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for    114.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.61D-15 for   2581   2481.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2583.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.58D-15 for   2584   2108.
 Error on total polarization charges =  0.05131
 SCF Done:  E(RwB97XD) =  -7646.95269524     A.U. after   18 cycles
            NFock= 18  Conv=0.37D-08     -V/T= 2.0005
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -2.13
 (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          -0.000351827    0.001555102    0.000000322
      2        6          -0.000694299    0.001767324    0.000000330
      3        6          -0.001978774   -0.000329343   -0.000000571
      4        6          -0.001889291    0.001355543   -0.000008789
      5        6           0.011076186    0.004294743    0.000002840
      6        6          -0.000613713   -0.001662519   -0.000001224
      7        1          -0.000501171   -0.000372295   -0.000000191
      8        1           0.000174746   -0.000003392    0.000000053
      9        1          -0.000450368   -0.000861026   -0.000000000
     10        1           0.000527041    0.001546180    0.000000903
     11       53           0.001433142    0.008839079    0.000003427
     12        6          -0.020171771   -0.035950697    0.000028665
     13        8          -0.021022102    0.018588756   -0.000015354
     14        8           0.018313557    0.012860066   -0.000008913
     15        6           0.011105537   -0.009887092    0.000001537
     16        6           0.003241521   -0.001345747   -0.000003581
     17        6          -0.000348837    0.000135099    0.000001375
     18        6           0.000726278   -0.000172850    0.000562609
     19        6           0.000726854   -0.000170466   -0.000563718
     20        6           0.000131379   -0.000054647   -0.000112924
     21        1          -0.000119472    0.000047271   -0.000010486
     22        6           0.000131557   -0.000055990    0.000113562
     23        1          -0.000119919    0.000046232    0.000010633
     24        6           0.000385451   -0.000095060   -0.000000192
     25        1           0.000114879   -0.000028522   -0.000045062
     26        1           0.000114833   -0.000027621    0.000044855
     27        1           0.000058585   -0.000018130   -0.000000104
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.035950697 RMS     0.006542588

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.055606128 RMS     0.010890890
 Search for a local minimum.
 Step number   2 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    1
 DE=  1.14D-02 DEPred=-6.21D-03 R=-1.84D+00
 Trust test=-1.84D+00 RLast= 2.10D-01 DXMaxT set to 1.50D-01
 ITU= -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00527   0.00527   0.01230
     Eigenvalues ---    0.01690   0.01702   0.01960   0.01976   0.02117
     Eigenvalues ---    0.02170   0.02184   0.02198   0.02209   0.02210
     Eigenvalues ---    0.02215   0.02218   0.02224   0.02232   0.02236
     Eigenvalues ---    0.02238   0.02239   0.02268   0.02316   0.04338
     Eigenvalues ---    0.04615   0.12895   0.14366   0.15966   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16004   0.21998   0.22000   0.22000
     Eigenvalues ---    0.22480   0.23451   0.24233   0.24533   0.25000
     Eigenvalues ---    0.25000   0.25000   0.25000   0.30455   0.35517
     Eigenvalues ---    0.35541   0.35544   0.35545   0.35546   0.35551
     Eigenvalues ---    0.35572   0.35574   0.35646   0.40952   0.41544
     Eigenvalues ---    0.42196   0.42730   0.43110   0.46186   0.46519
     Eigenvalues ---    0.46926   0.47027   0.47325   0.47482   0.47831
     Eigenvalues ---    0.48347   0.65831   0.85693   1.00222   1.06005
 RFO step:  Lambda=-7.14694640D-04 EMin= 2.30000000D-03
 Quartic linear search produced a step of -0.82306.
 Iteration  1 RMS(Cart)=  0.19274084 RMS(Int)=  0.00750271
 Iteration  2 RMS(Cart)=  0.05200961 RMS(Int)=  0.00051737
 Iteration  3 RMS(Cart)=  0.00098914 RMS(Int)=  0.00002458
 Iteration  4 RMS(Cart)=  0.00000034 RMS(Int)=  0.00002458
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62246   0.00682   0.00720  -0.00201   0.00521   2.62766
    R2        2.62551   0.00418   0.00256   0.00009   0.00265   2.62816
    R3        2.04845   0.00003  -0.00033   0.00023  -0.00010   2.04836
    R4        2.61738   0.00517   0.00361  -0.00042   0.00320   2.62058
    R5        2.04839   0.00006  -0.00041   0.00030  -0.00011   2.04829
    R6        2.63927  -0.00365  -0.00714   0.00360  -0.00354   2.63573
    R7        2.04820  -0.00057  -0.00017  -0.00017  -0.00034   2.04786
    R8        2.64625  -0.03464  -0.02923   0.00925  -0.02000   2.62625
    R9        2.87857  -0.01239  -0.00814  -0.00231  -0.01045   2.86812
   R10        2.61658  -0.00214  -0.00381   0.00171  -0.00211   2.61448
   R11        4.05375  -0.00384  -0.01738  -0.00625  -0.02363   4.03012
   R12        2.04620  -0.00076   0.00014  -0.00047  -0.00033   2.04587
   R13        3.91499  -0.01913   0.00883  -0.02349  -0.01466   3.90033
   R14        2.43481  -0.01004   0.01381  -0.01448  -0.00068   2.43413
   R15        2.30037   0.02082  -0.01114   0.01403   0.00290   2.30326
   R16        2.28527  -0.00532  -0.00043  -0.00054  -0.00097   2.28430
   R17        2.70402  -0.00185  -0.00124   0.00009  -0.00116   2.70287
   R18        2.64673  -0.00036  -0.00211   0.00145  -0.00066   2.64608
   R19        2.64673  -0.00036  -0.00211   0.00145  -0.00066   2.64608
   R20        2.62289  -0.00049  -0.00142   0.00091  -0.00051   2.62238
   R21        2.04868  -0.00007  -0.00094   0.00059  -0.00035   2.04832
   R22        2.62289  -0.00049  -0.00142   0.00091  -0.00051   2.62238
   R23        2.04867  -0.00007  -0.00094   0.00059  -0.00035   2.04832
   R24        2.63077   0.00002  -0.00194   0.00150  -0.00044   2.63033
   R25        2.04881  -0.00010  -0.00069   0.00041  -0.00028   2.04853
   R26        2.63077   0.00002  -0.00194   0.00150  -0.00044   2.63033
   R27        2.04882  -0.00010  -0.00069   0.00041  -0.00028   2.04853
   R28        2.04929  -0.00006  -0.00071   0.00044  -0.00027   2.04902
    A1        2.10092  -0.00063   0.00343   0.00165   0.00510   2.10602
    A2        2.09971   0.00096  -0.00124  -0.00020  -0.00145   2.09826
    A3        2.08256  -0.00032  -0.00218  -0.00145  -0.00365   2.07891
    A4        2.09291  -0.00082   0.00672   0.00004   0.00679   2.09970
    A5        2.09388   0.00058  -0.00321   0.00014  -0.00308   2.09080
    A6        2.09640   0.00024  -0.00351  -0.00018  -0.00371   2.09269
    A7        2.11899  -0.00919  -0.01876   0.00082  -0.01793   2.10106
    A8        2.10759   0.00540   0.01899  -0.00107   0.01792   2.12551
    A9        2.05660   0.00379  -0.00023   0.00025   0.00001   2.05661
   A10        2.04338   0.00944   0.01059  -0.00058   0.00999   2.05338
   A11        2.04430   0.04617   0.06452   0.00205   0.06658   2.11088
   A12        2.19551  -0.05561  -0.07512  -0.00147  -0.07658   2.11893
   A13        2.13798   0.01062   0.01956  -0.00395   0.01558   2.15356
   A14        2.07608  -0.05195  -0.08680   0.00673  -0.08005   1.99603
   A15        2.06913   0.04133   0.06724  -0.00279   0.06446   2.13360
   A16        2.07219  -0.00941  -0.02154   0.00202  -0.01953   2.05266
   A17        2.09836   0.00322   0.01373  -0.00311   0.01062   2.10898
   A18        2.11264   0.00619   0.00781   0.00109   0.00891   2.12155
   A19        1.60401   0.02277  -0.00088   0.01650   0.01562   1.61963
   A20        2.02894  -0.03624  -0.04914  -0.00154  -0.05068   1.97825
   A21        2.08825   0.00868   0.01275  -0.00011   0.01264   2.10089
   A22        2.16600   0.02756   0.03638   0.00165   0.03803   2.20403
   A23        2.09668  -0.00058   0.00084  -0.00078   0.00004   2.09672
   A24        2.09668  -0.00058   0.00084  -0.00078   0.00004   2.09672
   A25        2.08982   0.00117  -0.00168   0.00157  -0.00013   2.08969
   A26        2.09301  -0.00067   0.00121  -0.00104   0.00018   2.09319
   A27        2.08708   0.00044  -0.00253   0.00095  -0.00159   2.08549
   A28        2.10309   0.00023   0.00132   0.00010   0.00140   2.10449
   A29        2.09301  -0.00067   0.00122  -0.00105   0.00018   2.09320
   A30        2.08708   0.00044  -0.00253   0.00095  -0.00159   2.08549
   A31        2.10309   0.00023   0.00131   0.00010   0.00140   2.10449
   A32        2.09717  -0.00009  -0.00016   0.00001  -0.00015   2.09702
   A33        2.08903  -0.00004   0.00056  -0.00017   0.00038   2.08941
   A34        2.09698   0.00013  -0.00040   0.00016  -0.00024   2.09674
   A35        2.09717  -0.00009  -0.00017   0.00002  -0.00015   2.09702
   A36        2.08903  -0.00004   0.00056  -0.00018   0.00038   2.08942
   A37        2.09698   0.00013  -0.00040   0.00016  -0.00024   2.09674
   A38        2.09618   0.00035  -0.00042   0.00048   0.00006   2.09624
   A39        2.09350  -0.00017   0.00021  -0.00024  -0.00003   2.09347
   A40        2.09350  -0.00017   0.00021  -0.00024  -0.00003   2.09347
   A41        3.24455   0.00099   0.00864   0.02852   0.03723   3.28177
   A42        3.11004  -0.00022   0.00752   0.08171   0.08935   3.19938
   A43        3.14170  -0.00000   0.00010   0.00020   0.00030   3.14200
   A44        3.14155   0.00000   0.00000   0.00003   0.00004   3.14159
    D1        0.00000   0.00000   0.00000   0.00002   0.00002   0.00002
    D2        3.14159   0.00000   0.00001   0.00003   0.00004  -3.14156
    D3       -3.14159  -0.00000  -0.00000  -0.00003  -0.00003   3.14156
    D4       -0.00000  -0.00000  -0.00000  -0.00002  -0.00002  -0.00002
    D5        0.00000  -0.00000  -0.00000  -0.00003  -0.00004  -0.00003
    D6       -3.14158  -0.00000  -0.00000  -0.00002  -0.00002   3.14158
    D7       -3.14159   0.00000   0.00000   0.00001   0.00002  -3.14157
    D8        0.00001  -0.00000   0.00001   0.00003   0.00003   0.00004
    D9       -0.00001   0.00000  -0.00001  -0.00002  -0.00003  -0.00004
   D10        3.14158  -0.00000   0.00000   0.00000   0.00000   3.14159
   D11        3.14159   0.00000  -0.00001  -0.00004  -0.00005   3.14154
   D12       -0.00001  -0.00000  -0.00000  -0.00001  -0.00001  -0.00002
   D13        0.00001  -0.00000   0.00001   0.00005   0.00005   0.00006
   D14       -3.14158  -0.00000   0.00002   0.00011   0.00012  -3.14146
   D15       -3.14158  -0.00000   0.00000   0.00002   0.00002  -3.14156
   D16        0.00001  -0.00000   0.00001   0.00008   0.00009   0.00010
   D17        0.00000   0.00000  -0.00001  -0.00006  -0.00007  -0.00007
   D18        3.14159   0.00000   0.00002   0.00013   0.00014  -3.14146
   D19        3.14159   0.00000  -0.00002  -0.00013  -0.00015   3.14144
   D20       -0.00001   0.00000   0.00001   0.00006   0.00007   0.00006
   D21        3.14142   0.00002   0.00008   0.00236   0.00244  -3.13932
   D22        0.00004  -0.00001  -0.00012  -0.00293  -0.00305  -0.00301
   D23       -0.00017   0.00002   0.00009   0.00243   0.00251   0.00235
   D24       -3.14155  -0.00001  -0.00011  -0.00287  -0.00298   3.13866
   D25       -0.00001  -0.00000   0.00001   0.00006   0.00007   0.00006
   D26        3.14158   0.00000   0.00001   0.00004   0.00005  -3.14156
   D27        3.14159  -0.00000  -0.00002  -0.00014  -0.00016   3.14143
   D28       -0.00001  -0.00000  -0.00002  -0.00015  -0.00018  -0.00019
   D29        3.14156   0.00000   0.00003   0.00196   0.00199  -3.13964
   D30       -0.00004   0.00000   0.00006   0.00214   0.00220   0.00216
   D31       -1.58409  -0.00009  -0.00530  -0.04658  -0.05173  -1.63582
   D32        1.58294   0.00009   0.00529   0.04626   0.05141   1.63435
   D33        3.13859  -0.00001   0.00031   0.00855   0.00889  -3.13571
   D34       -0.00270  -0.00001  -0.00054   0.00471   0.00421   0.00151
   D35       -0.00141   0.00004   0.00035  -0.00389  -0.00358  -0.00499
   D36        3.14048   0.00003  -0.00050  -0.00773  -0.00825   3.13223
   D37       -3.13858   0.00001  -0.00029  -0.00847  -0.00880   3.13580
   D38        0.00269   0.00001   0.00051  -0.00483  -0.00436  -0.00167
   D39        0.00142  -0.00004  -0.00033   0.00397   0.00367   0.00508
   D40       -3.14050  -0.00003   0.00047   0.00761   0.00810  -3.13239
   D41        0.00059  -0.00002  -0.00017   0.00138   0.00123   0.00182
   D42       -3.14093  -0.00001  -0.00079  -0.00272  -0.00350   3.13876
   D43       -3.14131  -0.00001   0.00069   0.00525   0.00595  -3.13536
   D44        0.00036  -0.00000   0.00006   0.00116   0.00122   0.00158
   D45       -0.00060   0.00002   0.00014  -0.00153  -0.00140  -0.00200
   D46        3.14094   0.00001   0.00080   0.00277   0.00357  -3.13867
   D47        3.14132   0.00001  -0.00068  -0.00520  -0.00589   3.13543
   D48       -0.00032   0.00000  -0.00001  -0.00090  -0.00092  -0.00124
   D49        0.00024  -0.00001  -0.00003   0.00107   0.00105   0.00129
   D50       -3.14157   0.00000  -0.00040  -0.00256  -0.00297   3.13864
   D51       -3.14143  -0.00001   0.00060   0.00519   0.00580  -3.13563
   D52       -0.00006  -0.00000   0.00022   0.00156   0.00178   0.00172
   D53       -0.00023   0.00001   0.00004  -0.00100  -0.00096  -0.00119
   D54        3.14158  -0.00000   0.00042   0.00263   0.00306  -3.13855
   D55        3.14141   0.00001  -0.00063  -0.00532  -0.00595   3.13546
   D56        0.00004   0.00000  -0.00025  -0.00169  -0.00194  -0.00190
         Item               Value     Threshold  Converged?
 Maximum Force            0.055606     0.000450     NO 
 RMS     Force            0.010891     0.000300     NO 
 Maximum Displacement     0.898542     0.001800     NO 
 RMS     Displacement     0.241552     0.001200     NO 
 Predicted change in Energy=-3.931899D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.551232    3.123568    0.002348
      2          6           0        2.940105    3.190774    0.000587
      3          6           0        3.696891    2.028728   -0.000559
      4          6           0        3.073592    0.780977    0.000087
      5          6           0        1.684100    0.754155    0.001824
      6          6           0        0.900550    1.894409    0.003014
      7          1           0        0.961009    4.032726    0.003271
      8          1           0        3.432584    4.156340    0.000120
      9          1           0        4.780296    2.053152   -0.001942
     10          1           0       -0.180654    1.838882    0.004394
     11         53           0        0.841970   -1.205182    0.002930
     12          6           0        3.889334   -0.498910   -0.000976
     13          8           0        3.166386   -1.564981   -0.002881
     14          8           0        5.107310   -0.453406   -0.005581
     15          6           0       -1.091792   -0.483707    0.001308
     16          6           0       -2.272262   -0.223548    0.000813
     17          6           0       -3.684487    0.003094    0.000194
     18          6           0       -4.380128    0.107927    1.210885
     19          6           0       -4.379059    0.107981   -1.211106
     20          6           0       -5.751389    0.320857    1.205358
     21          1           0       -3.839925    0.017418    2.146237
     22          6           0       -5.750307    0.321023   -1.206785
     23          1           0       -3.838009    0.017665   -2.145986
     24          6           0       -6.437343    0.428323   -0.001014
     25          1           0       -6.286848    0.398828    2.144688
     26          1           0       -6.284947    0.398959   -2.146585
     27          1           0       -7.509217    0.591958   -0.001483
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390500   0.000000
     3  C    2.408845   1.386750   0.000000
     4  C    2.793800   2.413491   1.394770   0.000000
     5  C    2.373135   2.741289   2.382408   1.389752   0.000000
     6  C    1.390762   2.416683   2.799567   2.441690   1.383522
     7  H    1.083943   2.150747   3.391323   3.877743   3.357364
     8  H    2.146185   1.083907   2.143967   3.394400   3.825188
     9  H    3.401861   2.163444   1.083681   2.128678   3.357653
    10  H    2.156352   3.400995   3.882193   3.421885   2.157301
    11  I    4.386471   4.870997   4.313787   2.987469   2.132648
    12  C    4.311505   3.809830   2.534953   1.517744   2.536383
    13  O    4.958956   4.761137   3.632655   2.347795   2.752379
    14  O    5.043857   4.239913   2.854872   2.379022   3.629962
    15  C    4.471913   5.455090   5.407755   4.353142   3.039388
    16  C    5.081564   6.231081   6.379932   5.439414   4.075378
    17  C    6.095089   7.351634   7.654275   6.802700   5.420869
    18  C    6.762817   8.034587   8.390191   7.581357   6.217258
    19  C    6.762735   8.033802   8.389020   7.580364   6.216964
    20  C    7.913956   9.232008   9.676830   8.918782   7.544716
    21  H    6.580958   7.787350   8.090592   7.279127   5.971276
    22  C    7.913832   9.231277   9.675783   8.917919   7.544451
    23  H    6.580721   7.785835   8.088383   7.277259   5.970695
    24  C    8.430995   9.775872  10.259824   9.517470   8.127977
    25  H    8.570258   9.875667  10.340875   9.610577   8.261606
    26  H    8.570128   9.874521  10.339180   9.609182   8.261206
    27  H    9.407486  10.767645  11.297838  10.584496   9.194748
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.139171   0.000000
     8  H    3.395223   2.474666   0.000000
     9  H    3.882995   4.301824   2.497946   0.000000
    10  H    1.082630   2.473125   4.292566   4.965579   0.000000
    11  I    3.100145   5.239261   5.954596   5.111475   3.211244
    12  C    3.828945   5.395445   4.677604   2.703115   4.693624
    13  O    4.135388   6.016482   5.727512   3.961766   4.773785
    14  O    4.817587   6.108787   4.904539   2.527802   5.763441
    15  C    3.102396   4.961064   6.480742   6.396646   2.494915
    16  C    3.814772   5.345083   7.192266   7.410934   2.937423
    17  C    4.959802   6.149681   8.240276   8.709494   3.955626
    18  C    5.704037   6.737220   8.882234   9.442892   4.699724
    19  C    5.704356   6.737556   8.881331   9.441374   4.701070
    20  C    6.940460   7.763972  10.025412  10.741266   5.897440
    21  H    5.530696   6.615434   8.638627   9.114115   4.614703
    22  C    6.940681   7.764196  10.024558  10.739903   5.898464
    23  H    5.531212   6.615935   8.636893   9.111274   4.617056
    24  C    7.482920   8.229663  10.550524  11.334702   6.413724
    25  H    7.647366   8.385840  10.638864  11.394142   6.628741
    26  H    7.647778   8.386299  10.637512  11.391902   6.630420
    27  H    8.510027   9.142408  11.507729  12.376073   7.433887
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.128141   0.000000
    13  O    2.352106   1.288086   0.000000
    14  O    4.331093   1.218835   2.236692   0.000000
    15  C    2.063968   4.981150   4.393319   6.199180   0.000000
    16  C    3.265280   6.167746   5.601639   7.383154   1.208798
    17  C    4.684949   7.590439   7.028039   8.803642   2.638000
    18  C    5.518489   8.379789   7.824432   9.581564   3.553345
    19  C    5.518825   8.378488   7.822554   9.579126   3.553332
    20  C    6.873646   9.750426   9.194724  10.953411   4.879437
    21  H    5.292320   8.038567   7.497406   9.214391   3.521943
    22  C    6.873924   9.749305   9.193140  10.951278   4.879431
    23  H    5.292958   8.036153   7.493946   9.209885   3.521925
    24  C    7.460345  10.368221   9.808408  11.578276   5.422796
    25  H    7.614461  10.438605   9.891018  11.626556   5.688721
    26  H    7.614895  10.436752   9.888388  11.622992   5.688708
    27  H    8.542368  11.450631  10.891322  12.659761   6.506950
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.430296   0.000000
    18  C    2.453008   1.400243   0.000000
    19  C    2.453009   1.400243   2.421991   0.000000
    20  C    3.721778   2.413603   1.387705   2.787096   0.000000
    21  H    2.668047   2.151713   1.083926   3.401562   2.151982
    22  C    3.721780   2.413605   2.787101   1.387706   2.412144
    23  H    2.668051   2.151714   3.401562   1.083925   3.870976
    24  C    4.215784   2.785505   2.409042   2.409040   1.391911
    25  H    4.593523   3.395253   2.142940   3.871125   1.084037
    26  H    4.593525   3.395256   3.871129   2.142941   3.395041
    27  H    5.300070   3.869796   3.390474   3.390473   2.149400
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.870981   0.000000
    23  H    4.292224   2.151978   0.000000
    24  C    3.395013   1.391910   3.395008   0.000000
    25  H    2.476471   3.395041   4.954996   2.151176   0.000000
    26  H    4.955000   1.084037   2.476467   2.151176   4.291274
    27  H    4.290280   2.149400   4.290276   1.084293   2.477405
                   26         27
    26  H    0.000000
    27  H    2.477408   0.000000
 Stoichiometry    C15H9IO2
 Framework group  C1[X(C15H9IO2)]
 Deg. of freedom    75
 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        1.613584    3.076221    0.001596
      2          6           0        3.003186    3.126125   -0.000165
      3          6           0        3.745440    1.954743   -0.001310
      4          6           0        3.106650    0.714852   -0.000664
      5          6           0        1.716931    0.705338    0.001073
      6          6           0        0.947643    1.855262    0.002263
      7          1           0        1.034730    3.992660    0.002520
      8          1           0        3.507652    4.085483   -0.000631
      9          1           0        4.829065    1.965672   -0.002693
     10          1           0       -0.134169    1.813205    0.003642
     11         53           0        0.850464   -1.243359    0.002179
     12          6           0        3.906388   -0.575095   -0.001727
     13          8           0        3.170219   -1.632080   -0.003632
     14          8           0        5.124837   -0.544764   -0.006332
     15          6           0       -1.074162   -0.497856    0.000557
     16          6           0       -2.251301   -0.223015    0.000062
     17          6           0       -3.660593    0.021198   -0.000557
     18          6           0       -4.354875    0.134686    1.210134
     19          6           0       -4.353805    0.134727   -1.211857
     20          6           0       -5.723377    0.364679    1.204607
     21          1           0       -3.815840    0.037456    2.145486
     22          6           0       -5.722293    0.364831   -1.207536
     23          1           0       -3.813922    0.037680   -2.146737
     24          6           0       -6.407939    0.480679   -0.001766
     25          1           0       -6.257823    0.449312    2.143937
     26          1           0       -6.255921    0.449420   -2.147336
     27          1           0       -7.477692    0.657652   -0.002234
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.7094953           0.1410976           0.1227621
 Basis read from rwf:  (5D, 7F)
 There are   512 symmetry adapted cartesian basis functions of A   symmetry.
 There are   490 symmetry adapted basis functions of A   symmetry.
   490 basis functions,   777 primitive gaussians,   512 cartesian basis functions
    84 alpha electrons       84 beta electrons
       nuclear repulsion energy      1769.0910485552 Hartrees.
 NAtoms=   27 NActive=   27 NUniq=   27 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 =     1769.0760335021 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   27.
                        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 =     1769.0727383438 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   490 RedAO= T EigKep=  1.58D-06  NBF=   490
 NBsUse=   487 1.00D-06 EigRej=  5.62D-07 NBFU=   487
 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=    0.999970    0.000164   -0.000007    0.007774 Ang=   0.89 deg.
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999864    0.000232   -0.000014    0.016504 Ang=   1.89 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=    20015667.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for    119.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.37D-15 for   2579   2382.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for    119.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.27D-15 for    458    416.
 Error on total polarization charges =  0.05165
 SCF Done:  E(RwB97XD) =  -7646.96504135     A.U. after   15 cycles
            NFock= 15  Conv=0.43D-08     -V/T= 2.0005
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -2.07
 (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          -0.000952577    0.000763355    0.000008446
      2        6           0.001105839    0.001446079   -0.000016020
      3        6          -0.000959667   -0.002842954    0.000009724
      4        6          -0.000438849    0.001722277    0.000235921
      5        6           0.004024706   -0.001199537   -0.000015595
      6        6           0.001177913   -0.001776453   -0.000006794
      7        1          -0.000059689    0.000020090   -0.000001840
      8        1           0.000043523    0.000050559   -0.000001942
      9        1          -0.000003951    0.001241090    0.000004892
     10        1          -0.000377648    0.000334444   -0.000000993
     11       53          -0.002880227    0.002102016   -0.000150218
     12        6          -0.012144195   -0.002225822   -0.000772979
     13        8           0.001922851    0.002748497    0.000340569
     14        8           0.006293109   -0.000258545    0.000267042
     15        6           0.003448408    0.000517547    0.000114712
     16        6          -0.000676001   -0.005860925   -0.000003642
     17        6          -0.000337106    0.002620074   -0.000012322
     18        6           0.000655927    0.000209061    0.000226337
     19        6           0.000655337    0.000232497   -0.000226484
     20        6          -0.000130646   -0.000366290    0.000018162
     21        1          -0.000133755    0.000319066    0.000194642
     22        6          -0.000134043   -0.000391467   -0.000017389
     23        1          -0.000133853    0.000310600   -0.000194461
     24        6           0.000042496   -0.000063902   -0.000000153
     25        1           0.000028297    0.000097247    0.000079196
     26        1           0.000029556    0.000106780   -0.000078946
     27        1          -0.000065754    0.000144617    0.000000134
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012144195 RMS     0.001967648

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006280044 RMS     0.001312140
 Search for a local minimum.
 Step number   3 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    1    3
 DE= -9.35D-04 DEPred=-3.93D-03 R= 2.38D-01
 Trust test= 2.38D-01 RLast= 1.23D-01 DXMaxT set to 1.50D-01
 ITU=  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00527   0.00528   0.01620
     Eigenvalues ---    0.01691   0.01704   0.01968   0.02115   0.02167
     Eigenvalues ---    0.02171   0.02198   0.02209   0.02210   0.02215
     Eigenvalues ---    0.02217   0.02223   0.02232   0.02232   0.02236
     Eigenvalues ---    0.02238   0.02268   0.02315   0.02366   0.04224
     Eigenvalues ---    0.04615   0.12617   0.14132   0.15967   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16020   0.21997   0.22000   0.22000
     Eigenvalues ---    0.22537   0.23249   0.23682   0.24539   0.24998
     Eigenvalues ---    0.25000   0.25000   0.26170   0.30413   0.35512
     Eigenvalues ---    0.35536   0.35542   0.35545   0.35546   0.35550
     Eigenvalues ---    0.35567   0.35574   0.35659   0.40233   0.41001
     Eigenvalues ---    0.42184   0.42728   0.43174   0.46153   0.46186
     Eigenvalues ---    0.46794   0.47068   0.47325   0.47406   0.47828
     Eigenvalues ---    0.48383   0.59673   0.88734   1.00320   1.60750
 RFO step:  Lambda=-2.77361207D-03 EMin= 2.29999930D-03
 Quartic linear search produced a step of -0.23714.
 Maximum step size (   0.150) exceeded in Quadratic search.
    -- Step size scaled by   0.552
 Iteration  1 RMS(Cart)=  0.14270588 RMS(Int)=  0.00352349
 Iteration  2 RMS(Cart)=  0.01515893 RMS(Int)=  0.00003411
 Iteration  3 RMS(Cart)=  0.00002315 RMS(Int)=  0.00003311
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003311
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62766   0.00092   0.00084  -0.00102  -0.00018   2.62748
    R2        2.62816   0.00085   0.00011   0.00060   0.00071   2.62887
    R3        2.04836   0.00005  -0.00007   0.00025   0.00018   2.04853
    R4        2.62058   0.00095   0.00028   0.00030   0.00058   2.62116
    R5        2.04829   0.00007  -0.00009   0.00032   0.00022   2.04851
    R6        2.63573  -0.00061  -0.00122   0.00244   0.00122   2.63696
    R7        2.04786   0.00002   0.00003  -0.00007  -0.00004   2.04782
    R8        2.62625  -0.00506  -0.00368   0.00429   0.00061   2.62686
    R9        2.86812  -0.00235   0.00013  -0.00353  -0.00339   2.86473
   R10        2.61448  -0.00074  -0.00060   0.00076   0.00017   2.61464
   R11        4.03012  -0.00007   0.00060   0.00056   0.00116   4.03128
   R12        2.04587   0.00036   0.00012   0.00006   0.00018   2.04606
   R13        3.90033  -0.00379   0.00602  -0.02702  -0.02100   3.87933
   R14        2.43413  -0.00336   0.00414  -0.01246  -0.00832   2.42581
   R15        2.30326   0.00628  -0.00390   0.01239   0.00849   2.31175
   R16        2.28430  -0.00041   0.00011  -0.00051  -0.00040   2.28390
   R17        2.70287  -0.00001  -0.00008   0.00019   0.00010   2.70297
   R18        2.64608   0.00014  -0.00045   0.00124   0.00079   2.64687
   R19        2.64608   0.00014  -0.00045   0.00125   0.00079   2.64687
   R20        2.62238   0.00007  -0.00029   0.00078   0.00049   2.62288
   R21        2.04832   0.00008  -0.00019   0.00057   0.00038   2.04870
   R22        2.62238   0.00007  -0.00029   0.00078   0.00049   2.62287
   R23        2.04832   0.00008  -0.00019   0.00057   0.00038   2.04870
   R24        2.63033   0.00013  -0.00045   0.00128   0.00083   2.63116
   R25        2.04853   0.00006  -0.00013   0.00041   0.00028   2.04881
   R26        2.63033   0.00013  -0.00045   0.00128   0.00083   2.63116
   R27        2.04853   0.00006  -0.00013   0.00041   0.00028   2.04881
   R28        2.04902   0.00009  -0.00014   0.00046   0.00032   2.04933
    A1        2.10602  -0.00063  -0.00022  -0.00025  -0.00047   2.10554
    A2        2.09826   0.00036  -0.00001   0.00053   0.00051   2.09877
    A3        2.07891   0.00027   0.00024  -0.00028  -0.00004   2.07887
    A4        2.09970  -0.00098   0.00033  -0.00233  -0.00201   2.09769
    A5        2.09080   0.00050  -0.00019   0.00126   0.00106   2.09186
    A6        2.09269   0.00048  -0.00013   0.00108   0.00094   2.09363
    A7        2.10106  -0.00027  -0.00115   0.00318   0.00203   2.10309
    A8        2.12551  -0.00114   0.00122  -0.00718  -0.00596   2.11955
    A9        2.05661   0.00141  -0.00007   0.00400   0.00394   2.06055
   A10        2.05338   0.00131   0.00068  -0.00028   0.00040   2.05378
   A11        2.11088   0.00437   0.00280  -0.00102   0.00178   2.11266
   A12        2.11893  -0.00568  -0.00348   0.00130  -0.00219   2.11674
   A13        2.15356   0.00042   0.00194  -0.00524  -0.00330   2.15026
   A14        1.99603  -0.00184  -0.00603   0.01432   0.00829   2.00432
   A15        2.13360   0.00142   0.00408  -0.00908  -0.00499   2.12860
   A16        2.05266   0.00015  -0.00157   0.00493   0.00335   2.05601
   A17        2.10898  -0.00044   0.00144  -0.00534  -0.00390   2.10507
   A18        2.12155   0.00029   0.00014   0.00042   0.00055   2.12210
   A19        1.61963   0.00169  -0.00396   0.01363   0.00967   1.62930
   A20        1.97825  -0.00029  -0.00214   0.00563   0.00330   1.98155
   A21        2.10089   0.00071   0.00068  -0.00076  -0.00028   2.10061
   A22        2.20403  -0.00041   0.00146  -0.00470  -0.00343   2.20060
   A23        2.09672  -0.00015   0.00023  -0.00097  -0.00073   2.09599
   A24        2.09672  -0.00016   0.00023  -0.00099  -0.00075   2.09597
   A25        2.08969   0.00029  -0.00045   0.00194   0.00149   2.09118
   A26        2.09319  -0.00020   0.00031  -0.00130  -0.00100   2.09219
   A27        2.08549   0.00036  -0.00035   0.00197   0.00162   2.08711
   A28        2.10449  -0.00016   0.00005  -0.00067  -0.00062   2.10387
   A29        2.09320  -0.00020   0.00031  -0.00130  -0.00100   2.09220
   A30        2.08549   0.00036  -0.00035   0.00196   0.00161   2.08711
   A31        2.10449  -0.00016   0.00005  -0.00066  -0.00062   2.10387
   A32        2.09702   0.00002  -0.00001   0.00006   0.00005   2.09707
   A33        2.08941  -0.00006   0.00007  -0.00037  -0.00030   2.08912
   A34        2.09674   0.00004  -0.00006   0.00031   0.00026   2.09700
   A35        2.09702   0.00001  -0.00001   0.00006   0.00005   2.09706
   A36        2.08942  -0.00006   0.00007  -0.00037  -0.00030   2.08912
   A37        2.09674   0.00005  -0.00006   0.00032   0.00026   2.09700
   A38        2.09624   0.00008  -0.00014   0.00056   0.00042   2.09666
   A39        2.09347  -0.00004   0.00007  -0.00027  -0.00021   2.09326
   A40        2.09347  -0.00004   0.00007  -0.00028  -0.00021   2.09326
   A41        3.28177  -0.00073  -0.00634  -0.00569  -0.01198   3.26979
   A42        3.19938  -0.00619  -0.01902  -0.14346  -0.16241   3.03697
   A43        3.14200  -0.00009  -0.00004  -0.00065  -0.00069   3.14131
   A44        3.14159  -0.00005  -0.00001  -0.00095  -0.00096   3.14063
    D1        0.00002  -0.00001  -0.00000  -0.00019  -0.00019  -0.00017
    D2       -3.14156  -0.00000  -0.00001  -0.00004  -0.00004   3.14159
    D3        3.14156  -0.00000   0.00001  -0.00006  -0.00006   3.14150
    D4       -0.00002   0.00001   0.00000   0.00009   0.00009   0.00007
    D5       -0.00003  -0.00000   0.00001  -0.00001  -0.00001  -0.00004
    D6        3.14158   0.00002   0.00001   0.00024   0.00024  -3.14136
    D7       -3.14157  -0.00001  -0.00000  -0.00014  -0.00014   3.14147
    D8        0.00004   0.00001  -0.00001   0.00012   0.00011   0.00015
    D9       -0.00004   0.00001   0.00001   0.00013   0.00013   0.00010
   D10        3.14159   0.00002  -0.00000   0.00028   0.00028  -3.14132
   D11        3.14154  -0.00000   0.00001  -0.00003  -0.00002   3.14153
   D12       -0.00002   0.00001   0.00000   0.00013   0.00013   0.00011
   D13        0.00006   0.00001  -0.00001   0.00013   0.00012   0.00018
   D14       -3.14146   0.00003  -0.00002   0.00046   0.00044  -3.14102
   D15       -3.14156   0.00000  -0.00000  -0.00001  -0.00002  -3.14158
   D16        0.00010   0.00002  -0.00002   0.00032   0.00030   0.00040
   D17       -0.00007  -0.00003   0.00001  -0.00035  -0.00034  -0.00041
   D18       -3.14146  -0.00004  -0.00003  -0.00054  -0.00057   3.14116
   D19        3.14144  -0.00004   0.00003  -0.00068  -0.00065   3.14079
   D20        0.00006  -0.00005  -0.00001  -0.00087  -0.00088  -0.00082
   D21       -3.13932  -0.00039  -0.00056  -0.01895  -0.01951   3.12435
   D22       -0.00301   0.00028   0.00069   0.01462   0.01531   0.01230
   D23        0.00235  -0.00037  -0.00057  -0.01861  -0.01918  -0.01683
   D24        3.13866   0.00030   0.00068   0.01496   0.01564  -3.12889
   D25        0.00006   0.00002  -0.00001   0.00029   0.00028   0.00034
   D26       -3.14156   0.00000  -0.00001   0.00004   0.00003  -3.14153
   D27        3.14143   0.00003   0.00003   0.00050   0.00053  -3.14123
   D28       -0.00019   0.00002   0.00003   0.00024   0.00028   0.00009
   D29       -3.13964  -0.00013  -0.00046  -0.01155  -0.01201   3.13153
   D30        0.00216  -0.00014  -0.00051  -0.01173  -0.01224  -0.01008
   D31       -1.63582   0.00227   0.01074   0.05832   0.06915  -1.56668
   D32        1.63435  -0.00226  -0.01067  -0.05741  -0.06816   1.56619
   D33       -3.13571   0.00066  -0.00202   0.00490   0.00290  -3.13281
   D34        0.00151   0.00073  -0.00115   0.00451   0.00338   0.00489
   D35       -0.00499  -0.00021   0.00095   0.00235   0.00328  -0.00171
   D36        3.13223  -0.00014   0.00181   0.00197   0.00377   3.13600
   D37        3.13580  -0.00067   0.00200  -0.00494  -0.00295   3.13285
   D38       -0.00167  -0.00073   0.00118  -0.00447  -0.00331  -0.00498
   D39        0.00508   0.00021  -0.00096  -0.00239  -0.00334   0.00175
   D40       -3.13239   0.00015  -0.00179  -0.00192  -0.00369  -3.13609
   D41        0.00182   0.00007  -0.00034  -0.00119  -0.00152   0.00030
   D42        3.13876   0.00013   0.00060  -0.00002   0.00059   3.13934
   D43       -3.13536   0.00000  -0.00121  -0.00080  -0.00201  -3.13737
   D44        0.00158   0.00006  -0.00027   0.00036   0.00009   0.00168
   D45       -0.00200  -0.00006   0.00037   0.00126   0.00162  -0.00038
   D46       -3.13867  -0.00014  -0.00061   0.00002  -0.00060  -3.13927
   D47        3.13543  -0.00000   0.00120   0.00079   0.00199   3.13742
   D48       -0.00124  -0.00007   0.00021  -0.00044  -0.00023  -0.00148
   D49        0.00129   0.00007  -0.00026   0.00004  -0.00021   0.00108
   D50        3.13864   0.00009   0.00059   0.00136   0.00195   3.14059
   D51       -3.13563   0.00001  -0.00120  -0.00113  -0.00232  -3.13796
   D52        0.00172   0.00002  -0.00036   0.00019  -0.00016   0.00156
   D53       -0.00119  -0.00008   0.00024  -0.00008   0.00016  -0.00103
   D54       -3.13855  -0.00009  -0.00060  -0.00140  -0.00200  -3.14055
   D55        3.13546  -0.00001   0.00123   0.00117   0.00239   3.13785
   D56       -0.00190  -0.00002   0.00039  -0.00016   0.00023  -0.00167
         Item               Value     Threshold  Converged?
 Maximum Force            0.006280     0.000450     NO 
 RMS     Force            0.001312     0.000300     NO 
 Maximum Displacement     0.602276     0.001800     NO 
 RMS     Displacement     0.152721     0.001200     NO 
 Predicted change in Energy=-1.091090D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.383282    3.047693   -0.008523
      2          6           0        2.766067    3.192772    0.000596
      3          6           0        3.584839    2.073165    0.004553
      4          6           0        3.032381    0.791778   -0.000669
      5          6           0        1.646343    0.686365   -0.010099
      6          6           0        0.803110    1.783323   -0.013992
      7          1           0        0.742439    3.922019   -0.011538
      8          1           0        3.204634    4.184111    0.004772
      9          1           0        4.664772    2.162658    0.011898
     10          1           0       -0.273734    1.670856   -0.021309
     11         53           0        0.899639   -1.311924   -0.018307
     12          6           0        3.915472   -0.440385    0.004314
     13          8           0        3.257504   -1.542522    0.018817
     14          8           0        5.133434   -0.328003    0.026028
     15          6           0       -1.062063   -0.707062   -0.009821
     16          6           0       -2.253037   -0.501531   -0.005413
     17          6           0       -3.629436   -0.112417   -0.001477
     18          6           0       -4.305194    0.066425    1.212284
     19          6           0       -4.308674    0.078556   -1.211444
     20          6           0       -5.643636    0.433877    1.210757
     21          1           0       -3.777185   -0.087471    2.146551
     22          6           0       -5.647086    0.446003   -1.202406
     23          1           0       -3.783325   -0.065891   -2.148715
     24          6           0       -6.315207    0.624495    0.006060
     25          1           0       -6.164481    0.569492    2.151918
     26          1           0       -6.170642    0.590960   -2.140666
     27          1           0       -7.361223    0.910669    0.008993
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390405   0.000000
     3  C    2.407640   1.387056   0.000000
     4  C    2.794413   2.415719   1.395418   0.000000
     5  C    2.375936   2.745172   2.383525   1.390072   0.000000
     6  C    1.391136   2.416601   2.796850   2.439875   1.383609
     7  H    1.084036   2.151050   3.390834   3.878448   3.359538
     8  H    2.146846   1.084025   2.144913   3.396708   3.829192
     9  H    3.398807   2.160173   1.083660   2.131706   3.360184
    10  H    2.154424   3.399573   3.879576   3.421053   2.157787
    11  I    4.386373   4.876085   4.320839   2.995740   2.133260
    12  C    4.310318   3.810640   2.535203   1.515949   2.533520
    13  O    4.958178   4.760762   3.630502   2.345211   2.750384
    14  O    5.045806   4.242751   2.857309   2.380976   3.631811
    15  C    4.480836   5.464741   5.415124   4.360169   3.045834
    16  C    5.081320   6.232120   6.380436   5.441352   4.076308
    17  C    5.925680   7.199079   7.538075   6.722899   5.335914
    18  C    6.537361   7.825916   8.230325   7.472443   6.107319
    19  C    6.531550   7.824279   8.231929   7.474339   6.105317
    20  C    7.595805   8.933034   9.450236   8.767492   7.395813
    21  H    6.411240   7.627533   7.965921   7.194012   5.887667
    22  C    7.590798   8.931579   9.451606   8.769087   7.394152
    23  H    6.400676   7.624498   7.968813   7.197469   5.883950
    24  C    8.070862   9.437457  10.005476   9.349087   7.961807
    25  H    8.232721   9.553244  10.095616   9.448032   8.105366
    26  H    8.224557   9.550874  10.097936   9.450690   8.102696
    27  H    9.001863  10.381236  11.007620  10.394289   9.010379
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.139558   0.000000
     8  H    3.395799   2.476158   0.000000
     9  H    3.880336   4.298907   2.493658   0.000000
    10  H    1.082726   2.469906   4.291407   4.963045   0.000000
    11  I    3.096755   5.236308   5.959861   5.123462   3.205276
    12  C    3.825182   5.394345   4.678810   2.708753   4.691210
    13  O    4.133567   6.015620   5.726895   3.963435   4.774626
    14  O    4.817780   6.111050   4.907128   2.534411   5.764993
    15  C    3.111415   4.968362   6.490646   6.405654   2.505212
    16  C    3.815844   5.342351   7.193158   7.413116   2.938905
    17  C    4.820939   5.948955   8.072466   8.600584   3.800157
    18  C    5.526867   6.468535   8.649332   9.289533   4.510945
    19  C    5.520005   6.459545   8.647806   9.293158   4.498064
    20  C    6.699369   7.378557   9.685584  10.520895   5.646588
    21  H    5.398788   6.415634   8.460462   8.993690   4.479453
    22  C    6.693712   7.370678   9.684198  10.524062   5.636326
    23  H    5.386281   6.399492   8.457635   9.000280   4.456386
    24  C    7.212053   7.790015  10.163573  11.087196   6.131477
    25  H    7.396747   7.976561  10.269178  11.153053   6.374701
    26  H    7.387671   7.963657  10.266910  11.158404   6.358567
    27  H    8.210870   8.645114  11.061319  12.090991   7.128205
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.139322   0.000000
    13  O    2.369405   1.283682   0.000000
    14  O    4.346847   1.223328   2.234776   0.000000
    15  C    2.052853   4.984694   4.399713   6.207186   0.000000
    16  C    3.255191   6.168820   5.608057   7.388576   1.208586
    17  C    4.685256   7.552036   7.033886   8.765565   2.635351
    18  C    5.523087   8.324386   7.823521   9.521054   3.551017
    19  C    5.521190   8.329703   7.835080   9.531528   3.549870
    20  C    6.882796   9.674523   9.195497  10.868730   4.876717
    21  H    5.297035   7.993166   7.492080   9.162620   3.522176
    22  C    6.881280   9.679069   9.205289  10.877856   4.875885
    23  H    5.293524   8.002954   7.513449   9.181874   3.520119
    24  C    7.470229  10.285950   9.814933  11.488212   5.419300
    25  H    7.625707  10.355555   9.888606  11.531166   5.686596
    26  H    7.623270  10.363123   9.904799  11.546479   5.685327
    27  H    8.554678  11.357343  10.898422  12.555917   6.503601
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.430350   0.000000
    18  C    2.452899   1.400661   0.000000
    19  C    2.452887   1.400662   2.423762   0.000000
    20  C    3.721589   2.413494   1.387966   2.788448   0.000000
    21  H    2.669349   2.153249   1.084128   3.403848   2.152012
    22  C    3.721584   2.413498   2.788455   1.387965   2.413196
    23  H    2.669327   2.153248   3.403847   1.084127   3.872542
    24  C    4.215364   2.785042   2.409682   2.409676   1.392350
    25  H    4.593535   3.395374   2.143114   3.872628   1.084183
    26  H    4.593525   3.395378   3.872636   2.143114   3.396240
    27  H    5.299819   3.869502   3.391161   3.391156   2.149808
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.872549   0.000000
    23  H    4.295325   2.152009   0.000000
    24  C    3.395608   1.392348   3.395602   0.000000
    25  H    2.476048   3.396238   4.956718   2.151848   0.000000
    26  H    4.956726   1.084184   2.476045   2.151849   4.292642
    27  H    4.290777   2.149806   4.290772   1.084461   2.478048
                   26         27
    26  H    0.000000
    27  H    2.478050   0.000000
 Stoichiometry    C15H9IO2
 Framework group  C1[X(C15H9IO2)]
 Deg. of freedom    75
 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        1.375206    3.063221   -0.009582
      2          6           0        2.757516    3.212789   -0.000958
      3          6           0        3.579908    2.095845    0.004814
      4          6           0        3.031598    0.812670    0.001930
      5          6           0        1.645907    0.702758   -0.007074
      6          6           0        0.799127    1.796973   -0.012738
      7          1           0        0.731537    3.935462   -0.014014
      8          1           0        3.192873    4.205548    0.001408
      9          1           0        4.659547    2.188845    0.011814
     10          1           0       -0.277348    1.681010   -0.019672
     11         53           0        0.905671   -1.297949   -0.011658
     12          6           0        3.918672   -0.416618    0.008913
     13          8           0        3.264276   -1.520851    0.025458
     14          8           0        5.136267   -0.300258    0.030218
     15          6           0       -1.057977   -0.699423   -0.003887
     16          6           0       -2.249608   -0.497739    0.000369
     17          6           0       -3.627259   -0.113074    0.003864
     18          6           0       -4.303387    0.065703    1.217429
     19          6           0       -4.307315    0.073583   -1.206316
     20          6           0       -5.643012    0.428820    1.215493
     21          1           0       -3.774725   -0.084848    2.151872
     22          6           0       -5.646908    0.436713   -1.197687
     23          1           0       -3.781660   -0.070802   -2.143425
     24          6           0       -6.315398    0.615157    0.010582
     25          1           0       -6.164134    0.564395    2.156506
     26          1           0       -6.171088    0.578334   -2.136108
     27          1           0       -7.362335    0.897949    0.013197
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.6825342           0.1445085           0.1244768
 Basis read from rwf:  (5D, 7F)
 There are   512 symmetry adapted cartesian basis functions of A   symmetry.
 There are   490 symmetry adapted basis functions of A   symmetry.
   490 basis functions,   777 primitive gaussians,   512 cartesian basis functions
    84 alpha electrons       84 beta electrons
       nuclear repulsion energy      1771.4358768450 Hartrees.
 NAtoms=   27 NActive=   27 NUniq=   27 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 =     1771.4207855674 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   27.
                        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 =     1771.4174784279 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   490 RedAO= T EigKep=  1.60D-06  NBF=   490
 NBsUse=   487 1.00D-06 EigRej=  6.62D-07 NBFU=   487
 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=    0.999954   -0.000334   -0.000048   -0.009623 Ang=  -1.10 deg.
 ExpMin= 4.38D-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=    20124300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.21D-15 for    342.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.27D-15 for   1302    929.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.66D-15 for    342.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.67D-15 for   1298    233.
 Error on total polarization charges =  0.05149
 SCF Done:  E(RwB97XD) =  -7646.96516543     A.U. after   16 cycles
            NFock= 16  Conv=0.64D-08     -V/T= 2.0005
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -2.08
 (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          -0.001028602    0.000439052   -0.000029917
      2        6           0.000666448    0.000846271    0.000080639
      3        6          -0.000946540   -0.002430084   -0.000065116
      4        6          -0.000605707    0.001921911   -0.001313359
      5        6           0.002880733    0.000827260    0.000236099
      6        6           0.000573602   -0.001309523   -0.000029368
      7        1          -0.000055320   -0.000044776    0.000008230
      8        1           0.000009304   -0.000051578    0.000004740
      9        1          -0.000061259    0.000567237   -0.000024079
     10        1          -0.000296014    0.000204162    0.000018935
     11       53           0.001421034   -0.000804543    0.000902318
     12        6          -0.004931599   -0.002326360    0.004373004
     13        8          -0.000620432    0.000999004   -0.002019855
     14        8           0.001862059    0.000774644   -0.001557558
     15        6           0.000933120   -0.002910526   -0.000633035
     16        6           0.001207238    0.006858082   -0.000028562
     17        6          -0.001654413   -0.003530151    0.000086795
     18        6           0.000226736   -0.000380188   -0.000146261
     19        6           0.000256173   -0.000371824    0.000123563
     20        6           0.000017210    0.000300643   -0.000219719
     21        1          -0.000124816    0.000037564   -0.000013094
     22        6           0.000015853    0.000282391    0.000232164
     23        1          -0.000125707    0.000034092    0.000014181
     24        6           0.000237433   -0.000109499    0.000001198
     25        1           0.000053668    0.000116373   -0.000025878
     26        1           0.000057558    0.000120531    0.000024098
     27        1           0.000032238   -0.000060168   -0.000000165
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006858082 RMS     0.001427863

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005936965 RMS     0.001288558
 Search for a local minimum.
 Step number   4 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    1    3    4
 DE= -1.24D-04 DEPred=-1.09D-03 R= 1.14D-01
 Trust test= 1.14D-01 RLast= 1.96D-01 DXMaxT set to 1.50D-01
 ITU=  0  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00232   0.00527   0.00551   0.01661
     Eigenvalues ---    0.01692   0.01705   0.01966   0.02115   0.02170
     Eigenvalues ---    0.02179   0.02198   0.02209   0.02209   0.02215
     Eigenvalues ---    0.02217   0.02224   0.02232   0.02236   0.02237
     Eigenvalues ---    0.02238   0.02268   0.02312   0.04207   0.04609
     Eigenvalues ---    0.07461   0.11954   0.13303   0.15913   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16033   0.21986   0.22000   0.22001
     Eigenvalues ---    0.22129   0.22947   0.23638   0.24530   0.24999
     Eigenvalues ---    0.25000   0.25265   0.28831   0.30299   0.35509
     Eigenvalues ---    0.35534   0.35542   0.35545   0.35546   0.35550
     Eigenvalues ---    0.35566   0.35574   0.35668   0.40324   0.41064
     Eigenvalues ---    0.42194   0.42735   0.43156   0.45936   0.46186
     Eigenvalues ---    0.46753   0.47028   0.47325   0.47373   0.47805
     Eigenvalues ---    0.48378   0.54713   0.85761   1.00228   1.26057
 RFO step:  Lambda=-8.74401697D-04 EMin= 2.29996608D-03
 Quartic linear search produced a step of -0.45578.
 Iteration  1 RMS(Cart)=  0.12427735 RMS(Int)=  0.00538945
 Iteration  2 RMS(Cart)=  0.01048822 RMS(Int)=  0.00178910
 Iteration  3 RMS(Cart)=  0.00006769 RMS(Int)=  0.00178829
 Iteration  4 RMS(Cart)=  0.00000051 RMS(Int)=  0.00178829
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62748   0.00111   0.00008   0.00038   0.00046   2.62795
    R2        2.62887   0.00034  -0.00032   0.00144   0.00112   2.62999
    R3        2.04853  -0.00001  -0.00008   0.00032   0.00024   2.04877
    R4        2.62116   0.00090  -0.00026   0.00168   0.00142   2.62257
    R5        2.04851  -0.00005  -0.00010   0.00035   0.00025   2.04876
    R6        2.63696  -0.00156  -0.00056   0.00095   0.00039   2.63735
    R7        2.04782  -0.00001   0.00002  -0.00002  -0.00001   2.04781
    R8        2.62686  -0.00571  -0.00028  -0.00139  -0.00167   2.62519
    R9        2.86473  -0.00167   0.00155  -0.00788  -0.00634   2.85839
   R10        2.61464  -0.00081  -0.00008  -0.00041  -0.00049   2.61415
   R11        4.03128  -0.00062  -0.00053  -0.00300  -0.00353   4.02775
   R12        2.04606   0.00027  -0.00008   0.00085   0.00077   2.04683
   R13        3.87933  -0.00091   0.00957  -0.03724  -0.02767   3.85166
   R14        2.42581  -0.00055   0.00379  -0.01645  -0.01266   2.41315
   R15        2.31175   0.00189  -0.00387   0.01713   0.01326   2.32501
   R16        2.28390   0.00042   0.00018  -0.00027  -0.00009   2.28381
   R17        2.70297   0.00005  -0.00005   0.00045   0.00040   2.70337
   R18        2.64687  -0.00028  -0.00036   0.00130   0.00095   2.64781
   R19        2.64687  -0.00029  -0.00036   0.00129   0.00093   2.64780
   R20        2.62288  -0.00010  -0.00022   0.00092   0.00069   2.62357
   R21        2.04870  -0.00008  -0.00017   0.00062   0.00045   2.04915
   R22        2.62287  -0.00010  -0.00022   0.00092   0.00070   2.62357
   R23        2.04870  -0.00008  -0.00017   0.00062   0.00045   2.04915
   R24        2.63116  -0.00028  -0.00038   0.00129   0.00091   2.63207
   R25        2.04881  -0.00003  -0.00013   0.00050   0.00037   2.04918
   R26        2.63116  -0.00027  -0.00038   0.00130   0.00092   2.63208
   R27        2.04881  -0.00003  -0.00013   0.00050   0.00037   2.04918
   R28        2.04933  -0.00004  -0.00014   0.00055   0.00041   2.04974
    A1        2.10554  -0.00075   0.00022  -0.00126  -0.00105   2.10449
    A2        2.09877   0.00044  -0.00023   0.00131   0.00107   2.09984
    A3        2.07887   0.00031   0.00002  -0.00004  -0.00002   2.07885
    A4        2.09769  -0.00050   0.00091  -0.00340  -0.00248   2.09521
    A5        2.09186   0.00030  -0.00048   0.00194   0.00146   2.09332
    A6        2.09363   0.00021  -0.00043   0.00146   0.00103   2.09466
    A7        2.10309  -0.00062  -0.00092   0.00286   0.00193   2.10502
    A8        2.11955  -0.00026   0.00272  -0.01167  -0.00896   2.11059
    A9        2.06055   0.00088  -0.00179   0.00881   0.00702   2.06757
   A10        2.05378   0.00106  -0.00018   0.00125   0.00106   2.05484
   A11        2.11266   0.00488  -0.00081   0.00966   0.00885   2.12151
   A12        2.11674  -0.00594   0.00100  -0.01091  -0.00992   2.10683
   A13        2.15026   0.00150   0.00150  -0.00464  -0.00313   2.14713
   A14        2.00432  -0.00374  -0.00378   0.01277   0.00899   2.01331
   A15        2.12860   0.00224   0.00228  -0.00813  -0.00585   2.12275
   A16        2.05601  -0.00069  -0.00153   0.00519   0.00367   2.05968
   A17        2.10507   0.00011   0.00178  -0.00688  -0.00510   2.09997
   A18        2.12210   0.00058  -0.00025   0.00168   0.00143   2.12353
   A19        1.62930  -0.00395  -0.00441   0.00630   0.00190   1.63119
   A20        1.98155  -0.00121  -0.00150   0.01012  -0.00284   1.97871
   A21        2.10061  -0.00000   0.00013   0.00127  -0.01002   2.09058
   A22        2.20060   0.00132   0.00156  -0.00405  -0.01432   2.18628
   A23        2.09599  -0.00005   0.00033  -0.00124  -0.00092   2.09506
   A24        2.09597  -0.00007   0.00034  -0.00131  -0.00099   2.09499
   A25        2.09118   0.00013  -0.00068   0.00265   0.00196   2.09314
   A26        2.09219  -0.00008   0.00046  -0.00179  -0.00133   2.09086
   A27        2.08711   0.00015  -0.00074   0.00313   0.00239   2.08950
   A28        2.10387  -0.00007   0.00028  -0.00132  -0.00105   2.10283
   A29        2.09220  -0.00010   0.00045  -0.00182  -0.00136   2.09084
   A30        2.08711   0.00016  -0.00074   0.00313   0.00239   2.08950
   A31        2.10387  -0.00006   0.00028  -0.00130  -0.00102   2.10285
   A32        2.09707   0.00000  -0.00002   0.00011   0.00009   2.09716
   A33        2.08912  -0.00000   0.00014  -0.00050  -0.00037   2.08875
   A34        2.09700   0.00000  -0.00012   0.00040   0.00028   2.09728
   A35        2.09706   0.00002  -0.00002   0.00014   0.00012   2.09718
   A36        2.08912  -0.00001   0.00014  -0.00052  -0.00039   2.08873
   A37        2.09700  -0.00000  -0.00012   0.00040   0.00028   2.09728
   A38        2.09666   0.00003  -0.00019   0.00073   0.00053   2.09719
   A39        2.09326  -0.00001   0.00009  -0.00036  -0.00027   2.09299
   A40        2.09326  -0.00001   0.00010  -0.00036  -0.00026   2.09300
   A41        3.26979  -0.00146   0.00546  -0.02191  -0.01652   3.25327
   A42        3.03697   0.00592   0.07402  -0.07169   0.00222   3.03919
   A43        3.14131   0.00035   0.00032   0.00275   0.00306   3.14437
   A44        3.14063   0.00023   0.00044   0.00507   0.00551   3.14613
    D1       -0.00017   0.00008   0.00009   0.00140   0.00149   0.00132
    D2        3.14159   0.00001   0.00002   0.00010   0.00012  -3.14148
    D3        3.14150   0.00003   0.00003   0.00054   0.00057  -3.14111
    D4        0.00007  -0.00004  -0.00004  -0.00076  -0.00080  -0.00073
    D5       -0.00004   0.00001   0.00000   0.00024   0.00024   0.00020
    D6       -3.14136  -0.00011  -0.00011  -0.00188  -0.00199   3.13984
    D7        3.14147   0.00006   0.00006   0.00109   0.00115  -3.14056
    D8        0.00015  -0.00006  -0.00005  -0.00103  -0.00107  -0.00092
    D9        0.00010  -0.00004  -0.00006  -0.00082  -0.00089  -0.00079
   D10       -3.14132  -0.00013  -0.00013  -0.00239  -0.00251   3.13935
   D11        3.14153   0.00003   0.00001   0.00048   0.00048  -3.14118
   D12        0.00011  -0.00006  -0.00006  -0.00109  -0.00114  -0.00103
   D13        0.00018  -0.00009  -0.00006  -0.00134  -0.00140  -0.00122
   D14       -3.14102  -0.00022  -0.00020  -0.00449  -0.00471   3.13746
   D15       -3.14158  -0.00001   0.00001   0.00017   0.00018  -3.14140
   D16        0.00040  -0.00014  -0.00014  -0.00298  -0.00312  -0.00272
   D17       -0.00041   0.00019   0.00015   0.00310   0.00326   0.00285
   D18        3.14116   0.00025   0.00026   0.00429   0.00456  -3.13746
   D19        3.14079   0.00033   0.00030   0.00626   0.00654  -3.13585
   D20       -0.00082   0.00038   0.00040   0.00745   0.00784   0.00702
   D21        3.12435   0.00229   0.00889   0.15181   0.15934  -2.99949
   D22        0.01230  -0.00151  -0.00698  -0.10187  -0.10749  -0.09519
   D23       -0.01683   0.00215   0.00874   0.14855   0.15593   0.13910
   D24       -3.12889  -0.00164  -0.00713  -0.10514  -0.11090   3.04339
   D25        0.00034  -0.00016  -0.00013  -0.00255  -0.00268  -0.00234
   D26       -3.14153  -0.00003  -0.00001  -0.00042  -0.00043   3.14123
   D27       -3.14123  -0.00022  -0.00024  -0.00383  -0.00407   3.13789
   D28        0.00009  -0.00010  -0.00013  -0.00169  -0.00181  -0.00173
   D29        3.13153   0.00088   0.00547   0.12595   0.13142  -3.02024
   D30       -0.01008   0.00094   0.00558   0.12712   0.13270   0.12262
   D31       -1.56668  -0.00138  -0.03152   0.04278   0.01112  -1.55555
   D32        1.56619   0.00140   0.03107  -0.03727  -0.00607   1.56012
   D33       -3.13281  -0.00102  -0.00132  -0.00707  -0.00842  -3.14123
   D34        0.00489  -0.00081  -0.00154  -0.00277  -0.00435   0.00055
   D35       -0.00171   0.00022  -0.00150   0.00388   0.00241   0.00070
   D36        3.13600   0.00043  -0.00172   0.00817   0.00648  -3.14071
   D37        3.13285   0.00102   0.00135   0.00692   0.00830   3.14116
   D38       -0.00498   0.00082   0.00151   0.00292   0.00446  -0.00052
   D39        0.00175  -0.00023   0.00152  -0.00402  -0.00253  -0.00078
   D40       -3.13609  -0.00043   0.00168  -0.00802  -0.00637   3.14073
   D41        0.00030  -0.00005   0.00069  -0.00120  -0.00052  -0.00023
   D42        3.13934   0.00007  -0.00027   0.00275   0.00247  -3.14137
   D43       -3.13737  -0.00026   0.00092  -0.00555  -0.00464   3.14118
   D44        0.00168  -0.00014  -0.00004  -0.00160  -0.00164   0.00003
   D45       -0.00038   0.00006  -0.00074   0.00149   0.00076   0.00038
   D46       -3.13927  -0.00007   0.00027  -0.00269  -0.00240   3.14151
   D47        3.13742   0.00026  -0.00091   0.00554   0.00464  -3.14113
   D48       -0.00148   0.00013   0.00011   0.00137   0.00148   0.00000
   D49        0.00108  -0.00011   0.00010  -0.00134  -0.00125  -0.00017
   D50        3.14059   0.00005  -0.00089   0.00316   0.00227  -3.14032
   D51       -3.13796  -0.00024   0.00106  -0.00531  -0.00426   3.14097
   D52        0.00156  -0.00008   0.00007  -0.00081  -0.00074   0.00082
   D53       -0.00103   0.00011  -0.00007   0.00120   0.00113   0.00010
   D54       -3.14055  -0.00005   0.00091  -0.00330  -0.00239   3.14024
   D55        3.13785   0.00024  -0.00109   0.00539   0.00431  -3.14103
   D56       -0.00167   0.00008  -0.00010   0.00089   0.00079  -0.00088
         Item               Value     Threshold  Converged?
 Maximum Force            0.005937     0.000450     NO 
 RMS     Force            0.001289     0.000300     NO 
 Maximum Displacement     0.610871     0.001800     NO 
 RMS     Displacement     0.127905     0.001200     NO 
 Predicted change in Energy=-7.588481D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.353542    3.031731    0.127693
      2          6           0        2.730010    3.191418    0.010450
      3          6           0        3.555415    2.077849   -0.057942
      4          6           0        3.017887    0.790812   -0.009261
      5          6           0        1.639143    0.670154    0.110559
      6          6           0        0.790146    1.760179    0.179180
      7          1           0        0.704687    3.898649    0.181019
      8          1           0        3.157843    4.186820   -0.028627
      9          1           0        4.629624    2.185705   -0.151505
     10          1           0       -0.282352    1.640674    0.272163
     11         53           0        0.900931   -1.327902    0.185762
     12          6           0        3.896984   -0.437615   -0.087363
     13          8           0        3.237982   -1.526152   -0.194579
     14          8           0        5.102949   -0.313720   -0.297231
     15          6           0       -1.049422   -0.741643    0.103716
     16          6           0       -2.237572   -0.525112    0.059253
     17          6           0       -3.610686   -0.126297    0.014417
     18          6           0       -4.306634    0.127190    1.203809
     19          6           0       -4.260979    0.011652   -1.219004
     20          6           0       -5.639215    0.513534    1.154489
     21          1           0       -3.799819    0.020184    2.156457
     22          6           0       -5.593805    0.398459   -1.256746
     23          1           0       -3.718917   -0.184602   -2.137427
     24          6           0       -6.283430    0.649364   -0.072915
     25          1           0       -6.175879    0.709416    2.076174
     26          1           0       -6.095132    0.504691   -2.212396
     27          1           0       -7.324309    0.952572   -0.106983
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.390650   0.000000
     3  C    2.406781   1.387806   0.000000
     4  C    2.794730   2.417885   1.395625   0.000000
     5  C    2.378846   2.748961   2.383715   1.389190   0.000000
     6  C    1.391729   2.416606   2.793537   2.436803   1.383351
     7  H    1.084160   2.152022   3.391027   3.878885   3.361749
     8  H    2.148061   1.084156   2.146318   3.398946   3.833114
     9  H    3.395058   2.155509   1.083657   2.136271   3.362818
    10  H    2.152222   3.398179   3.876667   3.419509   2.158743
    11  I    4.383450   4.878577   4.324907   3.001414   2.131394
    12  C    4.307169   3.813303   2.538719   1.512596   2.522731
    13  O    4.942597   4.749266   3.620532   2.334760   2.733707
    14  O    5.042881   4.243995   2.858622   2.377057   3.623844
    15  C    4.473607   5.455435   5.401869   4.347894   3.036708
    16  C    5.054890   6.204179   6.351995   5.418136   4.057119
    17  C    5.884687   7.156233   7.497766   6.691758   5.310770
    18  C    6.452285   7.767107   8.198103   7.453894   6.069784
    19  C    6.515929   7.777943   8.167818   7.419735   6.083815
    20  C    7.502952   8.861367   9.405227   8.739372   7.354511
    21  H    6.304160   7.569725   7.952171   7.194812   5.847262
    22  C    7.557541   8.870868   9.379004   8.710420   7.366063
    23  H    6.419144   7.589436   7.896762   7.131975   5.873062
    24  C    8.002453   9.365419   9.942015   9.302610   7.924725
    25  H    8.116767   9.473247  10.056100   9.427672   8.058521
    26  H    8.206381   9.489081  10.012470   9.379914   8.077283
    27  H    8.926538  10.301240  10.937872  10.343923   8.970539
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.140178   0.000000
     8  H    3.396727   2.478904   0.000000
     9  H    3.877114   4.295332   2.487107   0.000000
    10  H    1.083135   2.465970   4.290487   4.960248   0.000000
    11  I    3.090075   5.230237   5.962531   5.134427   3.196885
    12  C    3.814943   5.391287   4.683501   2.724461   4.681388
    13  O    4.114798   5.998927   5.715943   3.964392   4.758087
    14  O    4.809188   6.108803   4.910239   2.548018   5.757198
    15  C    3.106255   4.961369   6.481384   6.394221   2.508427
    16  C    3.795262   5.314262   7.163835   7.385887   2.925550
    17  C    4.790957   5.903423   8.026071   8.560116   3.777092
    18  C    5.449191   6.354789   8.585913   9.269901   4.399255
    19  C    5.525047   6.459618   8.595810   9.214602   4.550469
    20  C    6.621333   7.256153   9.606302  10.485744   5.544811
    21  H    5.291974   6.263819   8.399078   9.003981   4.306870
    22  C    6.683637   7.347755   9.615160  10.437160   5.664997
    23  H    5.429595   6.451078   8.417019   8.902830   4.576870
    24  C    7.164701   7.710779  10.082320  11.020946   6.092184
    25  H    7.295766   7.816970  10.180417  11.131077   6.233406
    26  H    7.396144   7.967743  10.195316  11.049591   6.422764
    27  H    8.159565   8.557283  10.970051  12.017450   7.085647
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.137442   0.000000
    13  O    2.376083   1.276985   0.000000
    14  O    4.349575   1.230344   2.226798   0.000000
    15  C    2.038212   4.959423   4.368783   6.180254   0.000000
    16  C    3.242018   6.136932   5.572092   7.352211   1.208538
    17  C    4.672034   7.514811   6.993392   8.721220   2.635659
    18  C    5.502040   8.323790   7.849220   9.538751   3.546055
    19  C    5.514807   8.248322   7.723258   9.414812   3.554032
    20  C    6.863151   9.663642   9.207874  10.871335   4.872966
    21  H    5.272384   8.030261   7.579523   9.240744   3.515510
    22  C    6.873337   9.599039   9.101252  10.763290   4.878741
    23  H    5.295975   7.891054   7.346623   9.012675   3.529763
    24  C    7.455973  10.238289   9.767546  11.429237   5.418574
    25  H    7.602997  10.366250   9.938554  11.571163   5.681261
    26  H    7.619348  10.258952   9.762322  11.390112   5.690072
    27  H    8.540541  11.307096  10.849597  12.493055   6.502997
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.430561   0.000000
    18  C    2.452860   1.401161   0.000000
    19  C    2.452801   1.401157   2.425996   0.000000
    20  C    3.721492   2.413313   1.388333   2.790142   0.000000
    21  H    2.671372   2.155357   1.084366   3.406828   2.151909
    22  C    3.721443   2.413294   2.790112   1.388333   2.414407
    23  H    2.671279   2.155353   3.406829   1.084365   3.874487
    24  C    4.214953   2.784392   2.410479   2.410499   1.392833
    25  H    4.593723   3.395508   2.143381   3.874521   1.084380
    26  H    4.593653   3.395484   3.874492   2.143369   3.397625
    27  H    5.299630   3.869069   3.392019   3.392036   2.150258
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.874458   0.000000
    23  H    4.299526   2.151921   0.000000
    24  C    3.396216   1.392836   3.396238   0.000000
    25  H    2.475307   3.397625   4.958867   2.152616   0.000000
    26  H    4.958839   1.084381   2.475306   2.152619   4.294213
    27  H    4.291216   2.150265   4.291237   1.084678   2.478748
                   26         27
    26  H    0.000000
    27  H    2.478757   0.000000
 Stoichiometry    C15H9IO2
 Framework group  C1[X(C15H9IO2)]
 Deg. of freedom    75
 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        1.338747    3.054727    0.126734
      2          6           0        2.714564    3.223627    0.014893
      3          6           0        3.546349    2.115683   -0.066365
      4          6           0        3.015927    0.825138   -0.036105
      5          6           0        1.637609    0.695215    0.078825
      6          6           0        0.782365    1.779483    0.159944
      7          1           0        0.684926    3.917230    0.190061
      8          1           0        3.136904    4.221829   -0.009907
      9          1           0        4.620149    2.230758   -0.155935
     10          1           0       -0.289658    1.652778    0.248782
     11         53           0        0.910428   -1.307746    0.125659
     12          6           0        3.902068   -0.397224   -0.128476
     13          8           0        3.249421   -1.487888   -0.251744
     14          8           0        5.107799   -0.263826   -0.333813
     15          6           0       -1.042984   -0.731317    0.046801
     16          6           0       -2.232223   -0.520833    0.002407
     17          6           0       -3.607442   -0.129111   -0.040371
     18          6           0       -4.307531    0.104617    1.150637
     19          6           0       -4.255662    0.021646   -1.273385
     20          6           0       -5.642138    0.484156    1.103306
     21          1           0       -3.802315   -0.012255    2.102975
     22          6           0       -5.590543    0.401492   -1.309133
     23          1           0       -3.710400   -0.159324   -2.193051
     24          6           0       -6.284281    0.632748   -0.123705
     25          1           0       -6.182007    0.664740    2.026242
     26          1           0       -6.090259    0.517661   -2.264471
     27          1           0       -7.326761    0.930581   -0.156201
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.6738067           0.1458363           0.1255528
 Basis read from rwf:  (5D, 7F)
 There are   512 symmetry adapted cartesian basis functions of A   symmetry.
 There are   490 symmetry adapted basis functions of A   symmetry.
   490 basis functions,   777 primitive gaussians,   512 cartesian basis functions
    84 alpha electrons       84 beta electrons
       nuclear repulsion energy      1774.0447557842 Hartrees.
 NAtoms=   27 NActive=   27 NUniq=   27 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 =     1774.0296240613 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   27.
                        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 =     1774.0263161091 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   490 RedAO= T EigKep=  1.73D-06  NBF=   490
 NBsUse=   487 1.00D-06 EigRej=  7.26D-07 NBFU=   487
 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    0.004812    0.000666   -0.001222 Ang=   0.57 deg.
 ExpMin= 4.38D-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=    19660800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2559.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.08D-15 for   2560   2461.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2559.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.68D-13 for   1107   1076.
 Error on total polarization charges =  0.05149
 SCF Done:  E(RwB97XD) =  -7646.95991033     A.U. after   16 cycles
            NFock= 16  Conv=0.84D-08     -V/T= 2.0005
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -2.08
 (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          -0.000794398    0.000071564    0.000285406
      2        6          -0.000023131   -0.000260254   -0.000638798
      3        6          -0.000494618   -0.001395740    0.000582102
      4        6          -0.000820794    0.002509797    0.010745257
      5        6           0.001137137    0.002751747   -0.002186185
      6        6          -0.000227995    0.000195426    0.000288864
      7        1          -0.000014528   -0.000130563   -0.000067323
      8        1           0.000016852   -0.000209620   -0.000051446
      9        1           0.000018811   -0.000388246    0.000188430
     10        1          -0.000064662   -0.000043602   -0.000122559
     11       53           0.003432924   -0.002264469   -0.009206147
     12        6           0.004045915    0.003455367   -0.036114001
     13        8          -0.001623219   -0.006534610    0.017249567
     14        8          -0.001575854    0.000558187    0.013308683
     15        6          -0.003419863   -0.001343182    0.006291003
     16        6           0.001076662    0.006385274    0.000109267
     17        6          -0.001011955   -0.003012069   -0.000759680
     18        6          -0.000122786   -0.000254172   -0.000541936
     19        6          -0.000387091   -0.000188900    0.000698465
     20        6           0.000141909    0.000217098   -0.000519096
     21        1          -0.000055942   -0.000138685   -0.000305351
     22        6           0.000108030    0.000298769    0.000411305
     23        1          -0.000073927   -0.000120896    0.000313837
     24        6           0.000479902   -0.000076244    0.000008076
     25        1           0.000061082    0.000021498   -0.000160334
     26        1           0.000035440    0.000047365    0.000186490
     27        1           0.000156097   -0.000150840    0.000006102
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.036114001 RMS     0.005217706

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.020294076 RMS     0.003447738
 Search for a local minimum.
 Step number   5 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    1    3    5    4
 DE=  5.26D-03 DEPred=-7.59D-04 R=-6.93D+00
 Trust test=-6.93D+00 RLast= 3.34D-01 DXMaxT set to 7.50D-02
 ITU= -1  0  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00307   0.00543   0.01650   0.01692
     Eigenvalues ---    0.01698   0.01964   0.02115   0.02166   0.02170
     Eigenvalues ---    0.02198   0.02201   0.02209   0.02215   0.02217
     Eigenvalues ---    0.02221   0.02223   0.02232   0.02235   0.02236
     Eigenvalues ---    0.02256   0.02278   0.03529   0.04213   0.04591
     Eigenvalues ---    0.12014   0.13036   0.13682   0.15890   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16044   0.21998   0.22000   0.22002
     Eigenvalues ---    0.22225   0.22944   0.23635   0.24542   0.25000
     Eigenvalues ---    0.25017   0.25202   0.28072   0.30357   0.35509
     Eigenvalues ---    0.35534   0.35542   0.35546   0.35546   0.35550
     Eigenvalues ---    0.35566   0.35574   0.35668   0.39786   0.41011
     Eigenvalues ---    0.42190   0.42743   0.43150   0.45981   0.46185
     Eigenvalues ---    0.46738   0.47077   0.47325   0.47353   0.47815
     Eigenvalues ---    0.48398   0.55876   0.86670   1.00284   1.36496
 RFO step:  Lambda=-1.73904729D-03 EMin= 2.29998854D-03
 Quartic linear search produced a step of -0.89062.
 Maximum step size (   0.075) exceeded in Quadratic search.
    -- Step size scaled by   0.395
 Iteration  1 RMS(Cart)=  0.14164839 RMS(Int)=  0.00519027
 Iteration  2 RMS(Cart)=  0.01266417 RMS(Int)=  0.00036005
 Iteration  3 RMS(Cart)=  0.00005291 RMS(Int)=  0.00035826
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00035826
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62795   0.00036  -0.00041   0.00123   0.00082   2.62876
    R2        2.62999  -0.00073  -0.00100   0.00052  -0.00048   2.62951
    R3        2.04877  -0.00011  -0.00021   0.00002  -0.00019   2.04858
    R4        2.62257   0.00028  -0.00126   0.00111  -0.00016   2.62242
    R5        2.04876  -0.00019  -0.00022  -0.00003  -0.00025   2.04851
    R6        2.63735  -0.00194  -0.00035  -0.00171  -0.00206   2.63529
    R7        2.04781  -0.00004   0.00001   0.00007   0.00007   2.04789
    R8        2.62519  -0.00148   0.00148  -0.00509  -0.00361   2.62158
    R9        2.85839   0.00284   0.00564  -0.00257   0.00307   2.86146
   R10        2.61415   0.00005   0.00043  -0.00108  -0.00065   2.61351
   R11        4.02775   0.00020   0.00314  -0.00152   0.00162   4.02937
   R12        2.04683   0.00006  -0.00069   0.00073   0.00005   2.04687
   R13        3.85166   0.00317   0.02464  -0.00430   0.02034   3.87200
   R14        2.41315   0.00497   0.01127  -0.00147   0.00981   2.42296
   R15        2.32501  -0.00376  -0.01181   0.00222  -0.00959   2.31542
   R16        2.28381   0.00021   0.00008   0.00031   0.00040   2.28420
   R17        2.70337  -0.00024  -0.00035   0.00023  -0.00012   2.70324
   R18        2.64781  -0.00090  -0.00084  -0.00017  -0.00101   2.64680
   R19        2.64780  -0.00079  -0.00083  -0.00017  -0.00100   2.64680
   R20        2.62357  -0.00043  -0.00062  -0.00001  -0.00062   2.62295
   R21        2.04915  -0.00029  -0.00040  -0.00004  -0.00044   2.04871
   R22        2.62357  -0.00039  -0.00062   0.00000  -0.00062   2.62295
   R23        2.04915  -0.00028  -0.00040  -0.00004  -0.00044   2.04871
   R24        2.63207  -0.00078  -0.00081  -0.00022  -0.00103   2.63104
   R25        2.04918  -0.00016  -0.00033   0.00002  -0.00031   2.04887
   R26        2.63208  -0.00080  -0.00082  -0.00021  -0.00103   2.63105
   R27        2.04918  -0.00017  -0.00033   0.00002  -0.00031   2.04887
   R28        2.04974  -0.00019  -0.00037   0.00002  -0.00035   2.04940
    A1        2.10449  -0.00076   0.00093  -0.00132  -0.00039   2.10410
    A2        2.09984   0.00047  -0.00095   0.00081  -0.00014   2.09970
    A3        2.07885   0.00029   0.00002   0.00051   0.00054   2.07938
    A4        2.09521   0.00031   0.00221  -0.00102   0.00119   2.09640
    A5        2.09332  -0.00005  -0.00130   0.00065  -0.00065   2.09267
    A6        2.09466  -0.00027  -0.00091   0.00038  -0.00054   2.09412
    A7        2.10502   0.00022  -0.00172   0.00032  -0.00140   2.10362
    A8        2.11059   0.00030   0.00798  -0.00413   0.00385   2.11444
    A9        2.06757  -0.00052  -0.00625   0.00381  -0.00244   2.06513
   A10        2.05484  -0.00059  -0.00095   0.00081  -0.00013   2.05471
   A11        2.12151  -0.00085  -0.00788   0.00614  -0.00174   2.11977
   A12        2.10683   0.00144   0.00883  -0.00695   0.00188   2.10871
   A13        2.14713   0.00129   0.00279   0.00060   0.00340   2.15052
   A14        2.01331  -0.00107  -0.00800   0.00074  -0.00727   2.00604
   A15        2.12275  -0.00022   0.00521  -0.00134   0.00387   2.12662
   A16        2.05968  -0.00048  -0.00326   0.00061  -0.00265   2.05703
   A17        2.09997   0.00028   0.00454  -0.00126   0.00328   2.10325
   A18        2.12353   0.00020  -0.00128   0.00065  -0.00063   2.12291
   A19        1.63119  -0.00242  -0.00169  -0.00924  -0.01093   1.62026
   A20        1.97871   0.00532   0.00253   0.00309   0.00797   1.98667
   A21        2.09058   0.00087   0.00893  -0.00232   0.00895   2.09953
   A22        2.18628   0.00141   0.01276  -0.00452   0.01058   2.19686
   A23        2.09506  -0.00025   0.00082  -0.00023   0.00061   2.09568
   A24        2.09499   0.00048   0.00088  -0.00014   0.00075   2.09574
   A25        2.09314  -0.00023  -0.00174   0.00036  -0.00138   2.09176
   A26        2.09086   0.00016   0.00119  -0.00026   0.00092   2.09179
   A27        2.08950  -0.00022  -0.00212   0.00085  -0.00128   2.08822
   A28        2.10283   0.00007   0.00093  -0.00059   0.00035   2.10318
   A29        2.09084   0.00018   0.00121  -0.00028   0.00093   2.09177
   A30        2.08950  -0.00021  -0.00213   0.00086  -0.00127   2.08823
   A31        2.10285   0.00003   0.00091  -0.00058   0.00034   2.10319
   A32        2.09716   0.00002  -0.00008   0.00005  -0.00003   2.09713
   A33        2.08875   0.00003   0.00033  -0.00009   0.00023   2.08898
   A34        2.09728  -0.00005  -0.00025   0.00004  -0.00020   2.09707
   A35        2.09718  -0.00004  -0.00010   0.00006  -0.00004   2.09714
   A36        2.08873   0.00010   0.00035  -0.00010   0.00025   2.08898
   A37        2.09728  -0.00006  -0.00025   0.00003  -0.00021   2.09706
   A38        2.09719  -0.00009  -0.00047   0.00006  -0.00041   2.09679
   A39        2.09299   0.00005   0.00024  -0.00004   0.00020   2.09320
   A40        2.09300   0.00004   0.00023  -0.00003   0.00020   2.09320
   A41        3.25327  -0.00080   0.01471  -0.01768  -0.00298   3.25029
   A42        3.03919   0.00593  -0.00198   0.07039   0.06838   3.10757
   A43        3.14437  -0.00245  -0.00273   0.00055  -0.00217   3.14219
   A44        3.14613  -0.00118  -0.00490   0.00196  -0.00295   3.14319
    D1        0.00132  -0.00089  -0.00133  -0.00024  -0.00156  -0.00024
    D2       -3.14148  -0.00013  -0.00011  -0.00002  -0.00013   3.14158
    D3       -3.14111  -0.00036  -0.00051  -0.00013  -0.00064   3.14143
    D4       -0.00073   0.00040   0.00071   0.00008   0.00080   0.00007
    D5        0.00020  -0.00012  -0.00021  -0.00001  -0.00022  -0.00002
    D6        3.13984   0.00113   0.00177   0.00024   0.00201  -3.14134
    D7       -3.14056  -0.00065  -0.00103  -0.00011  -0.00114   3.14149
    D8       -0.00092   0.00060   0.00096   0.00014   0.00110   0.00018
    D9       -0.00079   0.00042   0.00079   0.00011   0.00091   0.00011
   D10        3.13935   0.00140   0.00224   0.00043   0.00267  -3.14116
   D11       -3.14118  -0.00034  -0.00043  -0.00011  -0.00053   3.14147
   D12       -0.00103   0.00064   0.00102   0.00021   0.00123   0.00020
   D13       -0.00122   0.00104   0.00125   0.00024   0.00149   0.00027
   D14        3.13746   0.00260   0.00419   0.00115   0.00536  -3.14037
   D15       -3.14140   0.00008  -0.00016  -0.00006  -0.00023   3.14156
   D16       -0.00272   0.00165   0.00278   0.00084   0.00363   0.00091
   D17        0.00285  -0.00213  -0.00290  -0.00050  -0.00340  -0.00056
   D18       -3.13746  -0.00277  -0.00406  -0.00076  -0.00483   3.14089
   D19       -3.13585  -0.00368  -0.00582  -0.00142  -0.00724   3.14009
   D20        0.00702  -0.00432  -0.00699  -0.00168  -0.00866  -0.00164
   D21       -2.99949  -0.02029  -0.14191   0.00412  -0.13778  -3.13727
   D22       -0.09519   0.01201   0.09574  -0.01227   0.08345  -0.01175
   D23        0.13910  -0.01869  -0.13888   0.00507  -0.13379   0.00530
   D24        3.04339   0.01362   0.09877  -0.01133   0.08743   3.13082
   D25       -0.00234   0.00168   0.00239   0.00039   0.00278   0.00043
   D26        3.14123   0.00041   0.00038   0.00014   0.00052  -3.14144
   D27        3.13789   0.00236   0.00362   0.00066   0.00429  -3.14101
   D28       -0.00173   0.00109   0.00161   0.00041   0.00203   0.00030
   D29       -3.02024  -0.00959  -0.11704  -0.03060  -0.14764   3.11531
   D30        0.12262  -0.01023  -0.11819  -0.03085  -0.14904  -0.02642
   D31       -1.55555  -0.00176  -0.00991  -0.01704  -0.02699  -1.58254
   D32        1.56012   0.00145   0.00540   0.01619   0.02163   1.58175
   D33       -3.14123  -0.00081   0.00750  -0.01247  -0.00497   3.13698
   D34        0.00055  -0.00075   0.00387  -0.00796  -0.00410  -0.00355
   D35        0.00070   0.00020  -0.00214   0.00175  -0.00039   0.00031
   D36       -3.14071   0.00026  -0.00578   0.00626   0.00048  -3.14022
   D37        3.14116   0.00084  -0.00740   0.01243   0.00503  -3.13699
   D38       -0.00052   0.00073  -0.00397   0.00801   0.00405   0.00353
   D39       -0.00078  -0.00017   0.00225  -0.00179   0.00045  -0.00032
   D40        3.14073  -0.00028   0.00567  -0.00620  -0.00053   3.14020
   D41       -0.00023  -0.00008   0.00047  -0.00019   0.00028   0.00005
   D42       -3.14137  -0.00003  -0.00220   0.00264   0.00044  -3.14093
   D43        3.14118  -0.00014   0.00413  -0.00473  -0.00060   3.14057
   D44        0.00003  -0.00009   0.00146  -0.00190  -0.00044  -0.00041
   D45        0.00038   0.00002  -0.00068   0.00027  -0.00041  -0.00003
   D46        3.14151  -0.00002   0.00214  -0.00268  -0.00054   3.14097
   D47       -3.14113   0.00014  -0.00413   0.00471   0.00059  -3.14054
   D48        0.00000   0.00009  -0.00131   0.00176   0.00045   0.00045
   D49       -0.00017  -0.00006   0.00111  -0.00134  -0.00023  -0.00040
   D50       -3.14032   0.00000  -0.00202   0.00172  -0.00031  -3.14063
   D51        3.14097  -0.00012   0.00379  -0.00418  -0.00039   3.14058
   D52        0.00082  -0.00006   0.00066  -0.00112  -0.00047   0.00035
   D53        0.00010   0.00009  -0.00101   0.00130   0.00029   0.00039
   D54        3.14024   0.00003   0.00213  -0.00176   0.00037   3.14062
   D55       -3.14103   0.00013  -0.00384   0.00426   0.00043  -3.14060
   D56       -0.00088   0.00007  -0.00070   0.00121   0.00051  -0.00038
         Item               Value     Threshold  Converged?
 Maximum Force            0.020294     0.000450     NO 
 RMS     Force            0.003448     0.000300     NO 
 Maximum Displacement     0.651209     0.001800     NO 
 RMS     Displacement     0.146426     0.001200     NO 
 Predicted change in Energy=-6.421973D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.398059    3.051908   -0.026861
      2          6           0        2.781896    3.190637    0.002439
      3          6           0        3.594192    2.065649    0.021210
      4          6           0        3.035241    0.788076    0.010831
      5          6           0        1.651817    0.689068   -0.018979
      6          6           0        0.813783    1.789092   -0.037953
      7          1           0        0.760613    3.928627   -0.041432
      8          1           0        3.225795    4.179573    0.010825
      9          1           0        4.674007    2.154252    0.044499
     10          1           0       -0.263821    1.681989   -0.061009
     11         53           0        0.893214   -1.303616   -0.034068
     12          6           0        3.901604   -0.453622    0.032481
     13          8           0        3.236516   -1.549660    0.014323
     14          8           0        5.122809   -0.355026    0.047374
     15          6           0       -1.055395   -0.670291   -0.022761
     16          6           0       -2.238676   -0.423583   -0.015530
     17          6           0       -3.628278   -0.084154   -0.004983
     18          6           0       -4.303083    0.073369    1.212216
     19          6           0       -4.315732    0.097225   -1.211740
     20          6           0       -5.650101    0.408140    1.217089
     21          1           0       -3.767450   -0.066553    2.144344
     22          6           0       -5.662700    0.431876   -1.195942
     23          1           0       -3.789873   -0.024248   -2.151982
     24          6           0       -6.330639    0.587303    0.015741
     25          1           0       -6.169752    0.530031    2.160819
     26          1           0       -6.192179    0.572236   -2.131609
     27          1           0       -7.382875    0.849713    0.023821
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.391082   0.000000
     3  C    2.407907   1.387724   0.000000
     4  C    2.794051   2.415897   1.394535   0.000000
     5  C    2.376440   2.745066   2.381053   1.387283   0.000000
     6  C    1.391476   2.416491   2.794756   2.437066   1.383009
     7  H    1.084060   2.152241   3.391723   3.878109   3.359984
     8  H    2.147944   1.084025   2.145809   3.396846   3.829089
     9  H    3.397457   2.157765   1.083694   2.133806   3.359231
    10  H    2.153994   3.399476   3.877915   3.418779   2.158084
    11  I    4.384690   4.875117   4.318598   2.994239   2.132251
    12  C    4.308131   3.812515   2.537982   1.514221   2.523872
    13  O    4.955406   4.762062   3.632965   2.346387   2.743042
    14  O    5.048413   4.248956   2.863044   2.380328   3.625234
    15  C    4.458051   5.443547   5.394994   4.342955   3.029334
    16  C    5.030408   6.186199   6.341922   5.411377   4.046472
    17  C    5.924477   7.198239   7.535676   6.720381   5.336428
    18  C    6.550575   7.834401   8.231320   7.470282   6.111935
    19  C    6.540757   7.837076   8.243892   7.483899   6.114294
    20  C    7.629776   8.961932   9.467545   8.776933   7.411125
    21  H    6.412598   7.621744   7.952846   7.180451   5.883824
    22  C    7.621393   8.964267   9.478435   8.788478   7.413065
    23  H    6.394804   7.626609   7.975892   7.205540   5.888166
    24  C    8.112266   9.477121  10.034331   9.368032   7.983179
    25  H    8.271492   9.584855  10.112896   9.456264   8.121192
    26  H    8.257751   9.588754  10.131040   9.475331   8.124353
    27  H    9.053013  10.430866  11.044208  10.418307   9.036222
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.140198   0.000000
     8  H    3.396259   2.478473   0.000000
     9  H    3.878334   4.297726   2.490055   0.000000
    10  H    1.083159   2.469257   4.291911   4.961483   0.000000
    11  I    3.093731   5.233928   5.958885   5.124200   3.202077
    12  C    3.816984   5.392160   4.682272   2.719882   4.681916
    13  O    4.125486   6.012057   5.729243   3.973192   4.764619
    14  O    4.813755   6.114436   4.915545   2.549100   5.759945
    15  C    3.089113   4.944520   6.469226   6.388162   2.482191
    16  C    3.770138   5.285654   7.144941   7.377942   2.887136
    17  C    4.821000   5.946941   8.072047   8.598887   3.800259
    18  C    5.539760   6.486576   8.659576   9.288799   4.530386
    19  C    5.527396   6.466725   8.662266   9.307250   4.500404
    20  C    6.727848   7.421250   9.719069  10.536179   5.680513
    21  H    5.403104   6.422027   8.454997   8.977724   4.494040
    22  C    6.717723   7.403993   9.721464  10.552383   5.656743
    23  H    5.380610   6.386435   8.459872   9.011529   4.440321
    24  C    7.244994   7.839232  10.209302  11.115682   6.165266
    25  H    7.428970   8.026850  10.306209  11.167096   6.414324
    26  H    7.412667   7.998469  10.310244  11.194294   6.376861
    27  H    8.250543   8.706341  11.118994  12.127270   7.168041
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.126872   0.000000
    13  O    2.356681   1.282174   0.000000
    14  O    4.335428   1.225270   2.233012   0.000000
    15  C    2.048976   4.962039   4.381229   6.186640   0.000000
    16  C    3.253234   6.140541   5.589872   7.362073   1.208748
    17  C    4.683142   7.539034   7.019507   8.755435   2.638863
    18  C    5.518225   8.305804   7.804788   9.507251   3.553263
    19  C    5.521085   8.329233   7.826360   9.532888   3.554229
    20  C    6.878260   9.663384   9.178866  10.863068   4.879709
    21  H    5.291275   7.963930   7.469414   9.138775   3.523647
    22  C    6.880544   9.683441   9.197134  10.885415   4.880408
    23  H    5.296569   8.007187   7.509321   9.185994   3.525383
    24  C    7.467402  10.285066   9.802911  11.492191   5.423211
    25  H    7.620058  10.340678   9.869673  11.522670   5.689064
    26  H    7.623732  10.374011   9.899886  11.560135   5.690137
    27  H    8.551832  11.359499  10.887082  12.563602   6.507657
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.430496   0.000000
    18  C    2.452774   1.400625   0.000000
    19  C    2.452819   1.400625   2.424106   0.000000
    20  C    3.721415   2.413210   1.388003   2.788622   0.000000
    21  H    2.670146   2.153900   1.084132   3.404516   2.151629
    22  C    3.721441   2.413202   2.788604   1.388007   2.413180
    23  H    2.670226   2.153904   3.404518   1.084130   3.872731
    24  C    4.215095   2.784607   2.409702   2.409717   1.392288
    25  H    4.593391   3.395146   2.143092   3.872837   1.084215
    26  H    4.593433   3.395140   3.872818   2.143093   3.396256
    27  H    5.299587   3.869101   3.391182   3.391197   2.149740
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.872713   0.000000
    23  H    4.296592   2.151637   0.000000
    24  C    3.395351   1.392291   3.395366   0.000000
    25  H    2.475326   3.396260   4.956945   2.151865   0.000000
    26  H    4.956928   1.084215   2.475334   2.151863   4.292695
    27  H    4.290391   2.149747   4.290407   1.084494   2.478029
                   26         27
    26  H    0.000000
    27  H    2.478030   0.000000
 Stoichiometry    C15H9IO2
 Framework group  C1[X(C15H9IO2)]
 Deg. of freedom    75
 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        1.394494    3.063072   -0.029525
      2          6           0        2.777980    3.205494   -0.001401
      3          6           0        3.593205    2.082690    0.020855
      4          6           0        3.037569    0.803642    0.015179
      5          6           0        1.654393    0.700940   -0.013592
      6          6           0        0.813495    1.798713   -0.035951
      7          1           0        0.754765    3.938078   -0.046809
      8          1           0        3.219313    4.195602    0.003338
      9          1           0        4.672798    2.174176    0.043293
     10          1           0       -0.263838    1.688734   -0.058094
     11         53           0        0.900962   -1.293747   -0.021402
     12          6           0        3.907166   -0.435720    0.040690
     13          8           0        3.244919   -1.533537    0.026662
     14          8           0        5.128118   -0.333904    0.054627
     15          6           0       -1.049280   -0.665447   -0.011306
     16          6           0       -2.233194   -0.421788   -0.004334
     17          6           0       -3.623668   -0.085933    0.005738
     18          6           0       -4.298278    0.074051    1.222725
     19          6           0       -4.312187    0.089481   -1.201293
     20          6           0       -5.646158    0.405340    1.227116
     21          1           0       -3.761823   -0.061251    2.155061
     22          6           0       -5.660012    0.420687   -1.185975
     23          1           0       -3.786479   -0.033881   -2.141373
     24          6           0       -6.327753    0.578574    0.025499
     25          1           0       -6.165658    0.529148    2.170681
     26          1           0       -6.190316    0.556431   -2.121856
     27          1           0       -7.380664    0.838278    0.033200
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.6862561           0.1444128           0.1245388
 Basis read from rwf:  (5D, 7F)
 There are   512 symmetry adapted cartesian basis functions of A   symmetry.
 There are   490 symmetry adapted basis functions of A   symmetry.
   490 basis functions,   777 primitive gaussians,   512 cartesian basis functions
    84 alpha electrons       84 beta electrons
       nuclear repulsion energy      1773.1031024959 Hartrees.
 NAtoms=   27 NActive=   27 NUniq=   27 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 =     1773.0879981420 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   27.
                        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 =     1773.0846900253 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   490 RedAO= T EigKep=  1.60D-06  NBF=   490
 NBsUse=   487 1.00D-06 EigRej=  6.24D-07 NBFU=   487
 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   -0.000518   -0.000113    0.000848 Ang=  -0.11 deg.
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999985   -0.005063   -0.000808    0.002068 Ang=  -0.63 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=    19845552.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2563.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.26D-15 for   1271    266.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2556.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.03D-15 for   1209    239.
 Error on total polarization charges =  0.05151
 SCF Done:  E(RwB97XD) =  -7646.96555903     A.U. after   14 cycles
            NFock= 14  Conv=0.69D-08     -V/T= 2.0005
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -2.08
 (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          -0.000452700    0.000039881   -0.000029817
      2        6           0.000165557    0.000064131   -0.000016018
      3        6          -0.000211541   -0.000903272    0.000012574
      4        6          -0.000001421    0.000801085    0.000637340
      5        6           0.000844186    0.000922499    0.000410801
      6        6          -0.000052120   -0.000066102   -0.000055213
      7        1          -0.000018996   -0.000061229    0.000012194
      8        1           0.000035070   -0.000106138   -0.000000568
      9        1          -0.000046439    0.000081550    0.000009938
     10        1           0.000140999    0.000191966    0.000009860
     11       53           0.001515397   -0.000702622    0.001185946
     12        6           0.000510032   -0.000867729   -0.002624170
     13        8          -0.001008470   -0.000104838    0.000214961
     14        8          -0.000359953    0.000810500    0.001027857
     15        6          -0.001645388   -0.000414882   -0.000898376
     16        6           0.000345830    0.000731996    0.000099364
     17        6          -0.000043687   -0.000153484    0.000011919
     18        6           0.000092563   -0.000089783   -0.000160565
     19        6           0.000087696   -0.000090770    0.000164393
     20        6          -0.000029265    0.000021989   -0.000151781
     21        1          -0.000055847   -0.000042093   -0.000093288
     22        6          -0.000038527    0.000018663    0.000152794
     23        1          -0.000054932   -0.000043426    0.000092038
     24        6           0.000187157    0.000030681   -0.000004076
     25        1           0.000022097    0.000000614   -0.000055889
     26        1           0.000026217   -0.000000139    0.000049311
     27        1           0.000046484   -0.000069045   -0.000001530
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002624170 RMS     0.000539490

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001701918 RMS     0.000439907
 Search for a local minimum.
 Step number   6 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    1    3    5    4
                                                      6
 DE= -3.94D-04 DEPred=-6.42D-04 R= 6.13D-01
 TightC=F SS=  1.41D+00  RLast= 9.83D-02 DXNew= 1.2613D-01 2.9490D-01
 Trust test= 6.13D-01 RLast= 9.83D-02 DXMaxT set to 1.26D-01
 ITU=  1 -1  0  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00382   0.00563   0.01575   0.01690
     Eigenvalues ---    0.01716   0.01966   0.02114   0.02123   0.02170
     Eigenvalues ---    0.02198   0.02207   0.02211   0.02215   0.02217
     Eigenvalues ---    0.02221   0.02229   0.02232   0.02236   0.02246
     Eigenvalues ---    0.02267   0.02293   0.03851   0.04585   0.07544
     Eigenvalues ---    0.11952   0.12797   0.14597   0.15946   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16042   0.16084   0.21645   0.22000   0.22001
     Eigenvalues ---    0.22019   0.22836   0.23592   0.24555   0.25003
     Eigenvalues ---    0.25222   0.25397   0.30252   0.30347   0.35514
     Eigenvalues ---    0.35540   0.35542   0.35546   0.35546   0.35552
     Eigenvalues ---    0.35572   0.35574   0.35704   0.39365   0.41065
     Eigenvalues ---    0.42197   0.42736   0.43199   0.46080   0.46185
     Eigenvalues ---    0.46732   0.47229   0.47320   0.47325   0.47822
     Eigenvalues ---    0.48410   0.54880   0.85711   1.00494   1.50351
 RFO step:  Lambda=-9.47578851D-04 EMin= 2.29980967D-03
 Quartic linear search produced a step of -0.06589.
 Maximum step size (   0.126) exceeded in Quadratic search.
    -- Step size scaled by   0.927
 Iteration  1 RMS(Cart)=  0.16526017 RMS(Int)=  0.00692041
 Iteration  2 RMS(Cart)=  0.02823307 RMS(Int)=  0.00053776
 Iteration  3 RMS(Cart)=  0.00035000 RMS(Int)=  0.00051914
 Iteration  4 RMS(Cart)=  0.00000012 RMS(Int)=  0.00051914
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62876   0.00042  -0.00008   0.00250   0.00242   2.63118
    R2        2.62951  -0.00012  -0.00004   0.00190   0.00186   2.63137
    R3        2.04858  -0.00005  -0.00000   0.00027   0.00027   2.04885
    R4        2.62242   0.00014  -0.00008   0.00341   0.00333   2.62575
    R5        2.04851  -0.00009   0.00000   0.00014   0.00014   2.04865
    R6        2.63529  -0.00094   0.00011  -0.00278  -0.00268   2.63261
    R7        2.04789  -0.00004  -0.00000  -0.00000  -0.00001   2.04788
    R8        2.62158  -0.00136   0.00035  -0.00922  -0.00887   2.61271
    R9        2.86146  -0.00035   0.00022  -0.01172  -0.01151   2.84996
   R10        2.61351  -0.00003   0.00007  -0.00182  -0.00175   2.61176
   R11        4.02937   0.00049   0.00013  -0.00158  -0.00145   4.02792
   R12        2.04687  -0.00016  -0.00005   0.00163   0.00158   2.04845
   R13        3.87200   0.00103   0.00048  -0.03956  -0.03908   3.83293
   R14        2.42296   0.00062   0.00019  -0.01926  -0.01907   2.40389
   R15        2.31542  -0.00029  -0.00024   0.02154   0.02130   2.33672
   R16        2.28420  -0.00047  -0.00002  -0.00010  -0.00012   2.28408
   R17        2.70324  -0.00029  -0.00002   0.00036   0.00034   2.70358
   R18        2.64680  -0.00029   0.00000   0.00069   0.00072   2.64752
   R19        2.64680  -0.00029   0.00000   0.00069   0.00071   2.64751
   R20        2.62295  -0.00009  -0.00000   0.00086   0.00085   2.62380
   R21        2.04871  -0.00010  -0.00000   0.00040   0.00040   2.04911
   R22        2.62295  -0.00009  -0.00001   0.00088   0.00087   2.62382
   R23        2.04871  -0.00010  -0.00000   0.00039   0.00039   2.04910
   R24        2.63104  -0.00024   0.00001   0.00071   0.00070   2.63174
   R25        2.04887  -0.00006  -0.00000   0.00046   0.00045   2.04932
   R26        2.63105  -0.00024   0.00001   0.00072   0.00070   2.63175
   R27        2.04887  -0.00005  -0.00000   0.00045   0.00045   2.04932
   R28        2.04940  -0.00006  -0.00000   0.00050   0.00050   2.04990
    A1        2.10410  -0.00023   0.00009  -0.00392  -0.00382   2.10028
    A2        2.09970   0.00016  -0.00006   0.00310   0.00304   2.10274
    A3        2.07938   0.00006  -0.00003   0.00082   0.00078   2.08017
    A4        2.09640   0.00002   0.00009  -0.00495  -0.00486   2.09154
    A5        2.09267   0.00008  -0.00005   0.00335   0.00329   2.09596
    A6        2.09412  -0.00010  -0.00003   0.00160   0.00156   2.09568
    A7        2.10362  -0.00025  -0.00003   0.00385   0.00381   2.10743
    A8        2.11444   0.00005   0.00034  -0.01909  -0.01876   2.09568
    A9        2.06513   0.00020  -0.00030   0.01524   0.01494   2.08007
   A10        2.05471   0.00036  -0.00006   0.00230   0.00223   2.05693
   A11        2.11977   0.00106  -0.00047   0.01786   0.01738   2.13716
   A12        2.10871  -0.00142   0.00053  -0.02015  -0.01963   2.08908
   A13        2.15052   0.00044  -0.00002  -0.00389  -0.00392   2.14661
   A14        2.00604  -0.00170  -0.00011   0.01509   0.01498   2.02102
   A15        2.12662   0.00127   0.00013  -0.01120  -0.01106   2.11556
   A16        2.05703  -0.00035  -0.00007   0.00662   0.00655   2.06357
   A17        2.10325  -0.00001   0.00012  -0.01015  -0.01003   2.09322
   A18        2.12291   0.00035  -0.00005   0.00353   0.00348   2.12639
   A19        1.62026   0.00033   0.00060  -0.00679  -0.00619   1.61407
   A20        1.98667  -0.00066  -0.00034   0.01696   0.01326   1.99993
   A21        2.09953  -0.00060   0.00007  -0.00499  -0.00828   2.09125
   A22        2.19686   0.00128   0.00025  -0.00973  -0.01288   2.18398
   A23        2.09568  -0.00001   0.00002  -0.00185  -0.00202   2.09366
   A24        2.09574  -0.00001   0.00002  -0.00163  -0.00181   2.09393
   A25        2.09176   0.00002  -0.00004   0.00333   0.00322   2.09498
   A26        2.09179  -0.00000   0.00003  -0.00228  -0.00222   2.08957
   A27        2.08822  -0.00000  -0.00007   0.00454   0.00442   2.09264
   A28        2.10318   0.00001   0.00005  -0.00227  -0.00227   2.10091
   A29        2.09177   0.00001   0.00003  -0.00231  -0.00224   2.08953
   A30        2.08823  -0.00001  -0.00007   0.00454   0.00442   2.09265
   A31        2.10319   0.00000   0.00005  -0.00224  -0.00224   2.10095
   A32        2.09713  -0.00000  -0.00000   0.00020   0.00020   2.09733
   A33        2.08898   0.00001   0.00001  -0.00063  -0.00064   2.08835
   A34        2.09707  -0.00001  -0.00001   0.00043   0.00041   2.09748
   A35        2.09714  -0.00001  -0.00001   0.00022   0.00022   2.09736
   A36        2.08898   0.00001   0.00001  -0.00066  -0.00066   2.08832
   A37        2.09706  -0.00000  -0.00000   0.00043   0.00041   2.09748
   A38        2.09679  -0.00001  -0.00001   0.00083   0.00081   2.09759
   A39        2.09320   0.00000   0.00000  -0.00043  -0.00043   2.09277
   A40        2.09320   0.00000   0.00000  -0.00041  -0.00041   2.09279
   A41        3.25029  -0.00088   0.00128  -0.06149  -0.06029   3.19000
   A42        3.10757   0.00037  -0.00465   0.07548   0.07070   3.17827
   A43        3.14219   0.00032  -0.00006   0.00553   0.00547   3.14766
   A44        3.14319   0.00005  -0.00017   0.00631   0.00613   3.14932
    D1       -0.00024   0.00010   0.00000   0.00199   0.00200   0.00176
    D2        3.14158   0.00001   0.00000  -0.00001  -0.00001   3.14157
    D3        3.14143   0.00004   0.00000   0.00084   0.00086  -3.14090
    D4        0.00007  -0.00005   0.00000  -0.00116  -0.00116  -0.00109
    D5       -0.00002   0.00001  -0.00000   0.00043   0.00043   0.00041
    D6       -3.14134  -0.00013  -0.00000  -0.00249  -0.00249   3.13936
    D7        3.14149   0.00007  -0.00000   0.00157   0.00157  -3.14013
    D8        0.00018  -0.00007  -0.00000  -0.00135  -0.00135  -0.00117
    D9        0.00011  -0.00002  -0.00000  -0.00049  -0.00052  -0.00040
   D10       -3.14116  -0.00018  -0.00001  -0.00405  -0.00406   3.13796
   D11        3.14147   0.00007   0.00000   0.00151   0.00150  -3.14021
   D12        0.00020  -0.00009  -0.00001  -0.00205  -0.00205  -0.00185
   D13        0.00027  -0.00018  -0.00001  -0.00332  -0.00333  -0.00306
   D14       -3.14037  -0.00043  -0.00004  -0.01031  -0.01044   3.13237
   D15        3.14156  -0.00002   0.00000   0.00013   0.00018  -3.14145
   D16        0.00091  -0.00027  -0.00003  -0.00686  -0.00693  -0.00602
   D17       -0.00056   0.00030   0.00001   0.00596   0.00598   0.00543
   D18        3.14089   0.00032   0.00002   0.00573   0.00576  -3.13653
   D19        3.14009   0.00055   0.00005   0.01293   0.01291  -3.13018
   D20       -0.00164   0.00057   0.00005   0.01270   0.01269   0.01105
   D21       -3.13727  -0.00013  -0.00142  -0.03494  -0.03615   3.10977
   D22       -0.01175   0.00116   0.00158   0.10748   0.10885   0.09710
   D23        0.00530  -0.00039  -0.00146  -0.04216  -0.04340  -0.03810
   D24        3.13082   0.00090   0.00155   0.10026   0.10160  -3.05076
   D25        0.00043  -0.00022  -0.00001  -0.00453  -0.00456  -0.00412
   D26       -3.14144  -0.00008  -0.00001  -0.00158  -0.00158   3.14016
   D27       -3.14101  -0.00024  -0.00001  -0.00428  -0.00433   3.13785
   D28        0.00030  -0.00010  -0.00001  -0.00133  -0.00135  -0.00105
   D29        3.11531   0.00133   0.00107   0.21668   0.21775  -2.95013
   D30       -0.02642   0.00134   0.00108   0.21645   0.21753   0.19111
   D31       -1.58254   0.00011   0.00105   0.01069   0.01157  -1.57097
   D32        1.58175  -0.00003  -0.00103   0.00617   0.00531   1.58706
   D33        3.13698  -0.00007   0.00088  -0.02927  -0.02844   3.10855
   D34       -0.00355  -0.00004   0.00056  -0.01762  -0.01709  -0.02064
   D35        0.00031  -0.00007  -0.00013   0.00448   0.00438   0.00469
   D36       -3.14022  -0.00004  -0.00046   0.01613   0.01572  -3.12450
   D37       -3.13699   0.00006  -0.00088   0.02901   0.02818  -3.10881
   D38        0.00353   0.00005  -0.00056   0.01795   0.01742   0.02095
   D39       -0.00032   0.00006   0.00014  -0.00475  -0.00464  -0.00496
   D40        3.14020   0.00004   0.00045  -0.01580  -0.01540   3.12480
   D41        0.00005   0.00003   0.00002  -0.00070  -0.00069  -0.00064
   D42       -3.14093   0.00003  -0.00019   0.00728   0.00707  -3.13386
   D43        3.14057  -0.00000   0.00035  -0.01244  -0.01208   3.12849
   D44       -0.00041   0.00000   0.00014  -0.00447  -0.00432  -0.00473
   D45       -0.00003  -0.00002  -0.00002   0.00123   0.00121   0.00119
   D46        3.14097  -0.00002   0.00019  -0.00715  -0.00694   3.13403
   D47       -3.14054   0.00000  -0.00034   0.01237   0.01202  -3.12852
   D48        0.00045  -0.00000  -0.00013   0.00400   0.00386   0.00432
   D49       -0.00040   0.00002   0.00010  -0.00284  -0.00274  -0.00314
   D50       -3.14063  -0.00002  -0.00013   0.00484   0.00471  -3.13592
   D51        3.14058   0.00001   0.00031  -0.01085  -0.01054   3.13003
   D52        0.00035  -0.00002   0.00008  -0.00318  -0.00310  -0.00275
   D53        0.00039  -0.00002  -0.00009   0.00257   0.00247   0.00286
   D54        3.14062   0.00001   0.00013  -0.00510  -0.00497   3.13564
   D55       -3.14060  -0.00002  -0.00031   0.01098   0.01067  -3.12993
   D56       -0.00038   0.00002  -0.00009   0.00331   0.00323   0.00285
         Item               Value     Threshold  Converged?
 Maximum Force            0.001702     0.000450     NO 
 RMS     Force            0.000440     0.000300     NO 
 Maximum Displacement     0.907002     0.001800     NO 
 RMS     Displacement     0.186887     0.001200     NO 
 Predicted change in Energy=-5.297344D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.347106    3.020525    0.201613
      2          6           0        2.715741    3.186219    0.006529
      3          6           0        3.534780    2.071870   -0.127907
      4          6           0        3.002729    0.785682   -0.069394
      5          6           0        1.640450    0.658593    0.129596
      6          6           0        0.795184    1.743679    0.264783
      7          1           0        0.698314    3.882746    0.307151
      8          1           0        3.141183    4.182167   -0.042038
      9          1           0        4.600021    2.196419   -0.283253
     10          1           0       -0.270897    1.622252    0.418956
     11         53           0        0.898184   -1.337518    0.217921
     12          6           0        3.853944   -0.449867   -0.222081
     13          8           0        3.220091   -1.546795   -0.107320
     14          8           0        5.083210   -0.343485   -0.303429
     15          6           0       -1.030723   -0.718349    0.118230
     16          6           0       -2.197013   -0.405452    0.065499
     17          6           0       -3.590582   -0.086247    0.011618
     18          6           0       -4.296455    0.167460    1.194915
     19          6           0       -4.237667    0.016840   -1.226711
     20          6           0       -5.639247    0.515385    1.134375
     21          1           0       -3.789465    0.102562    2.151235
     22          6           0       -5.580860    0.365235   -1.274625
     23          1           0       -3.685320   -0.164739   -2.141988
     24          6           0       -6.282174    0.612692   -0.097156
     25          1           0       -6.182693    0.718560    2.050578
     26          1           0       -6.078823    0.451597   -2.234112
     27          1           0       -7.330025    0.889982   -0.139822
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.392363   0.000000
     3  C    2.407166   1.389487   0.000000
     4  C    2.794469   2.418824   1.393119   0.000000
     5  C    2.381168   2.749598   2.377423   1.382589   0.000000
     6  C    1.392460   2.415814   2.786987   2.429544   1.382086
     7  H    1.084202   2.155351   3.393242   3.878650   3.363675
     8  H    2.151160   1.084099   2.148406   3.399416   3.833696
     9  H    3.390531   2.148066   1.083690   2.141789   3.360716
    10  H    2.149498   3.396483   3.870968   3.413937   2.160004
    11  I    4.381134   4.879795   4.323789   3.003271   2.131483
    12  C    4.302020   3.816922   2.543598   1.508132   2.500383
    13  O    4.946102   4.761171   3.632380   2.342889   2.723073
    14  O    5.052732   4.261431   2.874436   2.378695   3.611684
    15  C    4.431727   5.412404   5.356278   4.308834   3.005207
    16  C    4.931189   6.085945   6.247237   5.336133   3.982766
    17  C    5.836857   7.104842   7.446322   6.651209   5.285112
    18  C    6.401282   7.726323   8.167305   7.433624   6.051691
    19  C    6.500148   7.740525   8.114274   7.372505   6.066603
    20  C    7.480301   8.843710   9.390355   8.729597   7.350108
    21  H    6.220924   7.511751   7.919421   7.178561   5.820668
    22  C    7.564824   8.856235   9.344648   8.677981   7.362419
    23  H    6.400288   7.537813   7.822326   7.066041   5.848230
    24  C    8.005801   9.359288   9.924854   9.286556   7.926002
    25  H    8.087990   9.457780  10.050200   9.427129   8.055764
    26  H    8.226577   9.478554   9.974103   9.341959   8.075713
    27  H    8.941386  10.305898  10.928905  10.333520   8.977502
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.141678   0.000000
     8  H    3.397657   2.485799   0.000000
     9  H    3.870672   4.291340   2.475800   0.000000
    10  H    1.083994   2.462052   4.290451   4.954656   0.000000
    11  I    3.083273   5.224850   5.963685   5.142323   3.188636
    12  C    3.795352   5.386059   4.690009   2.750128   4.660357
    13  O    4.104369   6.000921   5.729877   3.993346   4.744136
    14  O    4.802737   6.120551   4.931665   2.585535   5.749124
    15  C    3.068712   4.918875   6.437821   6.353136   2.479150
    16  C    3.689406   5.179763   7.039470   7.286359   2.818942
    17  C    4.758957   5.851057   7.971129   8.507849   3.755689
    18  C    5.410583   6.288019   8.542037   9.243860   4.350132
    19  C    5.525949   6.454600   8.555748   9.151252   4.584847
    20  C    6.608086   7.224132   9.587762  10.472734   5.527762
    21  H    5.222162   6.150658   8.335916   8.983009   4.206016
    22  C    6.702524   7.369051   9.600118  10.391650   5.713494
    23  H    5.432267   6.449547   8.361012   8.813446   4.627099
    24  C    7.176290   7.719063  10.076897  10.998409   6.117273
    25  H    7.275349   7.771734  10.164166  11.130936   6.199046
    26  H    7.427377   8.010017  10.184834  10.994906   6.491625
    27  H    8.179946   8.579664  10.976986  12.002222   7.118969
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.117378   0.000000
    13  O    2.353897   1.272082   0.000000
    14  O    4.332938   1.236539   2.226573   0.000000
    15  C    2.028297   4.903863   4.336659   6.139910   0.000000
    16  C    3.236081   6.057950   5.538731   7.289828   1.208684
    17  C    4.664468   7.457065   6.966535   8.683323   2.638901
    18  C    5.495794   8.295661   7.818756   9.512319   3.550903
    19  C    5.504381   8.167085   7.701697   9.373421   3.554413
    20  C    6.856467   9.638069   9.180537  10.852466   4.877821
    21  H    5.271203   8.022438   7.546875   9.216761   3.523870
    22  C    6.863313   9.528262   9.081585  10.731630   4.880363
    23  H    5.287067   7.785104   7.330392   8.960991   3.530148
    24  C    7.447156  10.192426   9.744564  11.407400   5.421789
    25  H    7.597690  10.356847   9.909626  11.558107   5.686956
    26  H    7.608680  10.174516   9.746107  11.355645   5.690834
    27  H    8.531890  11.264241  10.827921  12.475440   6.506498
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.430675   0.000000
    18  C    2.451829   1.401005   0.000000
    19  C    2.452021   1.401001   2.427017   0.000000
    20  C    3.720136   2.412379   1.388455   2.790645   0.000000
    21  H    2.672877   2.157119   1.084343   3.408628   2.150842
    22  C    3.720257   2.412356   2.790598   1.388467   2.414381
    23  H    2.673200   2.157117   3.408630   1.084339   3.874913
    24  C    4.213267   2.782987   2.410551   2.410590   1.392656
    25  H    4.592339   3.394717   2.143306   3.875068   1.084454
    26  H    4.592515   3.394690   3.875021   2.143298   3.397646
    27  H    5.297935   3.867737   3.392064   3.392106   2.150030
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.874869   0.000000
    23  H    4.302796   2.150875   0.000000
    24  C    3.395452   1.392664   3.395496   0.000000
    25  H    2.473282   3.397649   4.959304   2.152641   0.000000
    26  H    4.959259   1.084454   2.473300   2.152646   4.294254
    27  H    4.290050   2.150050   4.290102   1.084758   2.478630
                   26         27
    26  H    0.000000
    27  H    2.478656   0.000000
 Stoichiometry    C15H9IO2
 Framework group  C1[X(C15H9IO2)]
 Deg. of freedom    75
 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        1.324097    3.048455    0.201693
      2          6           0        2.691529    3.229376    0.011765
      3          6           0        3.520507    2.124657   -0.140109
      4          6           0        2.999655    0.833065   -0.104263
      5          6           0        1.638236    0.690733    0.090234
      6          6           0        0.783286    1.765951    0.242320
      7          1           0        0.667612    3.903066    0.320699
      8          1           0        3.108303    4.229680   -0.019226
      9          1           0        4.584856    2.261118   -0.291516
     10          1           0       -0.281928    1.632625    0.392605
     11         53           0        0.913350   -1.312993    0.143522
     12          6           0        3.861899   -0.392240   -0.276381
     13          8           0        3.237503   -1.496448   -0.181267
     14          8           0        5.090310   -0.273763   -0.353829
     15          6           0       -1.020751   -0.709096    0.051042
     16          6           0       -2.189654   -0.405550    0.001630
     17          6           0       -3.585881   -0.097662   -0.049211
     18          6           0       -4.295784    0.129802    1.137006
     19          6           0       -4.231923    0.020718   -1.286717
     20          6           0       -5.641477    0.466961    1.080079
     21          1           0       -3.789728    0.053155    2.092952
     22          6           0       -5.578041    0.358129   -1.331014
     23          1           0       -3.676588   -0.140510   -2.203995
     24          6           0       -6.283322    0.579483   -0.150720
     25          1           0       -6.188102    0.649842    1.998663
     26          1           0       -6.075253    0.456370   -2.289746
     27          1           0       -7.333494    0.848293   -0.190469
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.6725583           0.1467264           0.1263269
 Basis read from rwf:  (5D, 7F)
 There are   512 symmetry adapted cartesian basis functions of A   symmetry.
 There are   490 symmetry adapted basis functions of A   symmetry.
   490 basis functions,   777 primitive gaussians,   512 cartesian basis functions
    84 alpha electrons       84 beta electrons
       nuclear repulsion energy      1778.0802351634 Hartrees.
 NAtoms=   27 NActive=   27 NUniq=   27 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 =     1778.0650428099 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   27.
                        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 =     1778.0617246845 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   490 RedAO= T EigKep=  1.69D-06  NBF=   490
 NBsUse=   487 1.00D-06 EigRej=  6.99D-07 NBFU=   487
 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=    0.999975    0.006471    0.000926   -0.002768 Ang=   0.81 deg.
 ExpMin= 4.38D-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=    20186508.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2588.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.67D-15 for   2558   2050.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2588.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.10D-15 for   2590   2588.
 Error on total polarization charges =  0.05145
 SCF Done:  E(RwB97XD) =  -7646.96186427     A.U. after   17 cycles
            NFock= 17  Conv=0.45D-08     -V/T= 2.0004
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -2.08
 (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           0.000906456   -0.000931783   -0.000079289
      2        6          -0.001338089   -0.002314914    0.000360067
      3        6           0.001212970    0.003096315   -0.000347078
      4        6          -0.000682559   -0.000865446   -0.005107747
      5        6          -0.004179685    0.003174023   -0.002430630
      6        6          -0.002132721    0.002922910    0.001308377
      7        1           0.000071277   -0.000181444   -0.000046336
      8        1           0.000070555   -0.000303018    0.000000258
      9        1           0.000178476   -0.001790329   -0.000167503
     10        1           0.000824531   -0.000272913   -0.000135686
     11       53           0.004952629   -0.002057840   -0.008705055
     12        6           0.024105796    0.004096786    0.018419928
     13        8          -0.004430073   -0.006965618   -0.001240769
     14        8          -0.011511127    0.001251252   -0.007430240
     15        6          -0.008054545    0.003744678    0.006120446
     16        6          -0.001149456   -0.005605787    0.000273451
     17        6           0.001968225    0.003795279   -0.000907221
     18        6          -0.000713525    0.000439306   -0.000704707
     19        6          -0.000945036    0.000488286    0.000739142
     20        6           0.000072826   -0.000345023   -0.000275358
     21        1           0.000169626   -0.000384184   -0.000471298
     22        6           0.000070319   -0.000255174    0.000242097
     23        1           0.000146042   -0.000317849    0.000518348
     24        6           0.000282791    0.000236551   -0.000001844
     25        1          -0.000030849   -0.000265601   -0.000202342
     26        1          -0.000060986   -0.000238520    0.000262928
     27        1           0.000196133   -0.000149941    0.000008059
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.024105796 RMS     0.004407172

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010848444 RMS     0.002836934
 Search for a local minimum.
 Step number   7 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    1    3    5    4
                                                      7    6
 DE=  3.69D-03 DEPred=-5.30D-04 R=-6.97D+00
 Trust test=-6.97D+00 RLast= 3.72D-01 DXMaxT set to 6.31D-02
 ITU= -1  1 -1  0  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00473   0.01488   0.01543   0.01693
     Eigenvalues ---    0.01875   0.01964   0.02113   0.02167   0.02170
     Eigenvalues ---    0.02198   0.02209   0.02212   0.02215   0.02217
     Eigenvalues ---    0.02223   0.02232   0.02235   0.02236   0.02248
     Eigenvalues ---    0.02273   0.03698   0.04463   0.06956   0.07989
     Eigenvalues ---    0.11703   0.12734   0.14594   0.15864   0.15999
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16031   0.16045   0.21647   0.22000   0.22001
     Eigenvalues ---    0.22025   0.22820   0.23582   0.24571   0.24984
     Eigenvalues ---    0.25085   0.25429   0.30315   0.31044   0.35514
     Eigenvalues ---    0.35539   0.35542   0.35546   0.35546   0.35551
     Eigenvalues ---    0.35570   0.35574   0.35705   0.38931   0.41042
     Eigenvalues ---    0.42190   0.42748   0.43155   0.46061   0.46184
     Eigenvalues ---    0.46726   0.47193   0.47300   0.47325   0.47829
     Eigenvalues ---    0.48416   0.55269   0.85708   1.00476   1.54400
 RFO step:  Lambda=-7.77247468D-05 EMin= 2.29947596D-03
 Quartic linear search produced a step of -0.90574.
 Iteration  1 RMS(Cart)=  0.15076186 RMS(Int)=  0.00524356
 Iteration  2 RMS(Cart)=  0.01300133 RMS(Int)=  0.00005943
 Iteration  3 RMS(Cart)=  0.00006270 RMS(Int)=  0.00005435
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005435
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.63118  -0.00098  -0.00219   0.00055  -0.00164   2.62955
    R2        2.63137  -0.00161  -0.00168  -0.00059  -0.00228   2.62909
    R3        2.04885  -0.00020  -0.00024  -0.00018  -0.00042   2.04842
    R4        2.62575  -0.00133  -0.00302  -0.00016  -0.00318   2.62257
    R5        2.04865  -0.00025  -0.00013  -0.00029  -0.00042   2.04823
    R6        2.63261  -0.00020   0.00242  -0.00182   0.00060   2.63322
    R7        2.04788  -0.00001   0.00001  -0.00009  -0.00008   2.04780
    R8        2.61271   0.00746   0.00803  -0.00110   0.00693   2.61965
    R9        2.84996   0.00496   0.01042   0.00143   0.01185   2.86181
   R10        2.61176   0.00153   0.00158   0.00027   0.00185   2.61362
   R11        4.02792   0.00175   0.00131   0.00631   0.00763   4.03555
   R12        2.04845  -0.00080  -0.00143  -0.00066  -0.00209   2.04637
   R13        3.83293   0.00777   0.03539   0.01277   0.04816   3.88109
   R14        2.40389   0.00811   0.01727   0.00365   0.02092   2.42481
   R15        2.33672  -0.01085  -0.01929  -0.00318  -0.02247   2.31425
   R16        2.28408  -0.00063   0.00011  -0.00040  -0.00029   2.28379
   R17        2.70358  -0.00041  -0.00031  -0.00069  -0.00100   2.70259
   R18        2.64752  -0.00081  -0.00065  -0.00081  -0.00146   2.64606
   R19        2.64751  -0.00074  -0.00064  -0.00081  -0.00145   2.64606
   R20        2.62380  -0.00039  -0.00077  -0.00033  -0.00110   2.62270
   R21        2.04911  -0.00032  -0.00036  -0.00037  -0.00073   2.04838
   R22        2.62382  -0.00037  -0.00079  -0.00033  -0.00112   2.62271
   R23        2.04910  -0.00031  -0.00036  -0.00037  -0.00072   2.04838
   R24        2.63174  -0.00067  -0.00063  -0.00067  -0.00129   2.63045
   R25        2.04932  -0.00021  -0.00041  -0.00022  -0.00063   2.04869
   R26        2.63175  -0.00068  -0.00064  -0.00068  -0.00131   2.63044
   R27        2.04932  -0.00022  -0.00041  -0.00022  -0.00063   2.04869
   R28        2.04990  -0.00023  -0.00045  -0.00024  -0.00069   2.04920
    A1        2.10028   0.00063   0.00346  -0.00053   0.00293   2.10321
    A2        2.10274  -0.00026  -0.00276   0.00045  -0.00231   2.10043
    A3        2.08017  -0.00037  -0.00071   0.00008  -0.00063   2.07954
    A4        2.09154   0.00170   0.00440   0.00074   0.00514   2.09668
    A5        2.09596  -0.00066  -0.00298   0.00014  -0.00284   2.09312
    A6        2.09568  -0.00104  -0.00142  -0.00088  -0.00230   2.09338
    A7        2.10743   0.00046  -0.00345  -0.00038  -0.00383   2.10359
    A8        2.09568   0.00163   0.01699   0.00119   0.01818   2.11386
    A9        2.08007  -0.00209  -0.01353  -0.00081  -0.01434   2.06573
   A10        2.05693  -0.00206  -0.00202  -0.00014  -0.00216   2.05478
   A11        2.13716  -0.00773  -0.01575  -0.00209  -0.01784   2.11932
   A12        2.08908   0.00980   0.01778   0.00223   0.02001   2.10909
   A13        2.14661  -0.00026   0.00355   0.00127   0.00482   2.15142
   A14        2.02102   0.00166  -0.01357  -0.00363  -0.01720   2.00383
   A15        2.11556  -0.00139   0.01002   0.00236   0.01238   2.12794
   A16        2.06357  -0.00046  -0.00593  -0.00096  -0.00689   2.05668
   A17        2.09322   0.00061   0.00908  -0.00004   0.00905   2.10227
   A18        2.12639  -0.00015  -0.00315   0.00100  -0.00215   2.12424
   A19        1.61407   0.00575   0.00561   0.00239   0.00800   1.62207
   A20        1.99993   0.00159  -0.01201  -0.00127  -0.01294   1.98699
   A21        2.09125  -0.00200   0.00750  -0.00314   0.00470   2.09595
   A22        2.18398   0.00170   0.01167   0.00426   0.01627   2.20025
   A23        2.09366   0.00008   0.00183   0.00012   0.00194   2.09560
   A24        2.09393   0.00061   0.00164   0.00032   0.00195   2.09589
   A25        2.09498  -0.00065  -0.00292  -0.00038  -0.00330   2.09168
   A26        2.08957   0.00046   0.00201   0.00028   0.00228   2.09185
   A27        2.09264  -0.00070  -0.00400  -0.00050  -0.00450   2.08814
   A28        2.10091   0.00025   0.00206   0.00023   0.00228   2.10319
   A29        2.08953   0.00048   0.00203   0.00032   0.00235   2.09187
   A30        2.09265  -0.00070  -0.00400  -0.00052  -0.00452   2.08812
   A31        2.10095   0.00022   0.00203   0.00021   0.00224   2.10319
   A32        2.09733  -0.00002  -0.00018  -0.00001  -0.00020   2.09713
   A33        2.08835   0.00010   0.00058   0.00012   0.00070   2.08905
   A34        2.09748  -0.00007  -0.00037  -0.00011  -0.00048   2.09700
   A35        2.09736  -0.00006  -0.00020  -0.00005  -0.00025   2.09711
   A36        2.08832   0.00015   0.00060   0.00013   0.00074   2.08905
   A37        2.09748  -0.00009  -0.00037  -0.00008  -0.00045   2.09702
   A38        2.09759  -0.00020  -0.00073  -0.00014  -0.00087   2.09672
   A39        2.09277   0.00011   0.00039   0.00008   0.00046   2.09323
   A40        2.09279   0.00010   0.00037   0.00008   0.00044   2.09323
   A41        3.19000   0.00045   0.05460  -0.01698   0.03758   3.22758
   A42        3.17827  -0.00477  -0.06403   0.00216  -0.06195   3.11633
   A43        3.14766  -0.00282  -0.00495  -0.00067  -0.00563   3.14204
   A44        3.14932  -0.00162  -0.00555  -0.00707  -0.01263   3.13669
    D1        0.00176  -0.00085  -0.00182  -0.00011  -0.00193  -0.00017
    D2        3.14157  -0.00013   0.00001  -0.00016  -0.00015   3.14142
    D3       -3.14090  -0.00036  -0.00077  -0.00006  -0.00083   3.14145
    D4       -0.00109   0.00035   0.00105  -0.00011   0.00095  -0.00014
    D5        0.00041  -0.00010  -0.00039   0.00004  -0.00035   0.00006
    D6        3.13936   0.00105   0.00225   0.00024   0.00249  -3.14133
    D7       -3.14013  -0.00059  -0.00142  -0.00001  -0.00143  -3.14156
    D8       -0.00117   0.00057   0.00122   0.00018   0.00141   0.00023
    D9       -0.00040   0.00015   0.00047  -0.00010   0.00036  -0.00004
   D10        3.13796   0.00143   0.00368  -0.00006   0.00363   3.14158
   D11       -3.14021  -0.00057  -0.00136  -0.00006  -0.00142   3.14156
   D12       -0.00185   0.00071   0.00185  -0.00001   0.00184  -0.00000
   D13       -0.00306   0.00148   0.00302   0.00038   0.00340   0.00034
   D14        3.13237   0.00342   0.00946  -0.00025   0.00921   3.14158
   D15       -3.14145   0.00020  -0.00016   0.00033   0.00017  -3.14128
   D16       -0.00602   0.00215   0.00628  -0.00030   0.00598  -0.00004
   D17        0.00543  -0.00252  -0.00542  -0.00046  -0.00588  -0.00046
   D18       -3.13653  -0.00275  -0.00522  -0.00092  -0.00614   3.14052
   D19       -3.13018  -0.00435  -0.01170   0.00017  -0.01152   3.14148
   D20        0.01105  -0.00458  -0.01150  -0.00029  -0.01178  -0.00073
   D21        3.10977   0.00114   0.03274  -0.00256   0.03019   3.13995
   D22        0.09710  -0.00930  -0.09859  -0.00168  -0.10027  -0.00317
   D23       -0.03810   0.00308   0.03931  -0.00321   0.03610  -0.00200
   D24       -3.05076  -0.00736  -0.09202  -0.00234  -0.09436   3.13806
   D25       -0.00412   0.00185   0.00413   0.00025   0.00438   0.00026
   D26        3.14016   0.00067   0.00143   0.00006   0.00149  -3.14153
   D27        3.13785   0.00209   0.00392   0.00074   0.00467  -3.14067
   D28       -0.00105   0.00091   0.00122   0.00055   0.00177   0.00072
   D29       -2.95013  -0.00959  -0.19723   0.01019  -0.18704  -3.13716
   D30        0.19111  -0.00981  -0.19703   0.00974  -0.18729   0.00382
   D31       -1.57097   0.00098  -0.01048   0.00905  -0.00152  -1.57250
   D32        1.58706  -0.00126  -0.00481   0.00383  -0.00088   1.58617
   D33        3.10855   0.00114   0.02576  -0.00073   0.02500   3.13355
   D34       -0.02064   0.00077   0.01548  -0.00101   0.01445  -0.00619
   D35        0.00469  -0.00035  -0.00396  -0.00266  -0.00661  -0.00192
   D36       -3.12450  -0.00071  -0.01424  -0.00294  -0.01716   3.14152
   D37       -3.10881  -0.00110  -0.02552   0.00070  -0.02480  -3.13362
   D38        0.02095  -0.00079  -0.01578   0.00108  -0.01467   0.00628
   D39       -0.00496   0.00038   0.00420   0.00263   0.00681   0.00185
   D40        3.12480   0.00068   0.01394   0.00301   0.01694  -3.14144
   D41       -0.00064   0.00005   0.00063   0.00076   0.00138   0.00074
   D42       -3.13386  -0.00016  -0.00641   0.00033  -0.00608  -3.13994
   D43        3.12849   0.00041   0.01094   0.00103   0.01197   3.14046
   D44       -0.00473   0.00020   0.00391   0.00061   0.00452  -0.00021
   D45        0.00119  -0.00011  -0.00110  -0.00069  -0.00179  -0.00060
   D46        3.13403   0.00012   0.00629  -0.00025   0.00604   3.14007
   D47       -3.12852  -0.00041  -0.01089  -0.00107  -0.01196  -3.14048
   D48        0.00432  -0.00018  -0.00350  -0.00063  -0.00413   0.00019
   D49       -0.00314   0.00021   0.00248   0.00118   0.00366   0.00052
   D50       -3.13592  -0.00013  -0.00426  -0.00114  -0.00540  -3.14132
   D51        3.13003   0.00042   0.00955   0.00161   0.01116   3.14119
   D52       -0.00275   0.00008   0.00281  -0.00072   0.00209  -0.00066
   D53        0.00286  -0.00018  -0.00224  -0.00121  -0.00345  -0.00059
   D54        3.13564   0.00016   0.00450   0.00111   0.00561   3.14126
   D55       -3.12993  -0.00041  -0.00967  -0.00166  -0.01132  -3.14125
   D56        0.00285  -0.00007  -0.00292   0.00066  -0.00226   0.00059
         Item               Value     Threshold  Converged?
 Maximum Force            0.010848     0.000450     NO 
 RMS     Force            0.002837     0.000300     NO 
 Maximum Displacement     0.759290     0.001800     NO 
 RMS     Displacement     0.153825     0.001200     NO 
 Predicted change in Energy=-2.645637D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.382039    3.044574    0.013272
      2          6           0        2.765957    3.189428    0.006298
      3          6           0        3.583742    2.068194   -0.001841
      4          6           0        3.031076    0.789043   -0.003077
      5          6           0        1.648853    0.683570    0.003650
      6          6           0        0.804419    1.778895    0.011968
      7          1           0        0.740011    3.917939    0.019770
      8          1           0        3.205982    4.179966    0.007222
      9          1           0        4.663267    2.162470   -0.007351
     10          1           0       -0.272681    1.667183    0.017157
     11         53           0        0.902790   -1.317384   -0.000977
     12          6           0        3.904112   -0.448355   -0.011915
     13          8           0        3.244232   -1.548827   -0.010055
     14          8           0        5.123844   -0.339129   -0.021535
     15          6           0       -1.055829   -0.699460    0.002730
     16          6           0       -2.235326   -0.436169    0.005099
     17          6           0       -3.622794   -0.089414    0.001463
     18          6           0       -4.304148    0.090547    1.211430
     19          6           0       -4.301256    0.078138   -1.211908
     20          6           0       -5.648210    0.436391    1.202646
     21          1           0       -3.775728   -0.040054    2.148810
     22          6           0       -5.645356    0.423960   -1.209898
     23          1           0       -3.770611   -0.062126   -2.146628
     24          6           0       -6.319373    0.603577   -0.005317
     25          1           0       -6.172807    0.576583    2.140974
     26          1           0       -6.167726    0.554408   -2.150871
     27          1           0       -7.369485    0.874064   -0.007953
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.391496   0.000000
     3  C    2.408536   1.387806   0.000000
     4  C    2.794103   2.415000   1.393438   0.000000
     5  C    2.376052   2.743584   2.379288   1.386258   0.000000
     6  C    1.391255   2.416044   2.794373   2.436808   1.383067
     7  H    1.083978   2.152990   3.392466   3.878078   3.359672
     8  H    2.148468   1.083876   2.145312   3.395446   3.827460
     9  H    3.397791   2.157455   1.083647   2.133159   3.357671
    10  H    2.152980   3.398628   3.877264   3.418531   2.158697
    11  I    4.388230   4.876761   4.318523   2.994435   2.135520
    12  C    4.308368   3.811718   2.536879   1.514405   2.523428
    13  O    4.956576   4.762361   3.632930   2.347578   2.743905
    14  O    5.044974   4.243951   2.857885   2.377560   3.622445
    15  C    4.467785   5.452477   5.402365   4.349536   3.037774
    16  C    5.020056   6.177199   6.335095   5.407051   4.042358
    17  C    5.905114   7.181014   7.522596   6.711609   5.328017
    18  C    6.518787   7.812924   8.222039   7.467827   6.103165
    19  C    6.526918   7.817267   8.221787   7.465237   6.103108
    20  C    7.592208   8.933570   9.452117   8.769728   7.399041
    21  H    6.377933   7.603523   7.951844   7.186836   5.878046
    22  C    7.599213   8.937401   9.451939   8.767564   7.399025
    23  H    6.392695   7.611466   7.951408   7.182078   5.877954
    24  C    8.079019   9.446162  10.010834   9.352288   7.968632
    25  H    8.227624   9.554334  10.099842   9.452701   8.109129
    26  H    8.239137   9.560722  10.099555   9.449128   8.109102
    27  H    9.016693  10.396553  11.018130  10.400910   9.020357
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.140028   0.000000
     8  H    3.395978   2.479884   0.000000
     9  H    3.877913   4.298178   2.488811   0.000000
    10  H    1.082890   2.468087   4.291302   4.960795   0.000000
    11  I    3.097868   5.237894   5.960337   5.123535   3.207756
    12  C    3.816976   5.392314   4.680716   2.718960   4.682088
    13  O    4.126367   6.013114   5.728947   3.973336   4.765725
    14  O    4.810881   6.110836   4.909301   2.543685   5.757540
    15  C    3.098846   4.954361   6.478567   6.395216   2.492895
    16  C    3.761197   5.273623   7.135582   7.371815   2.876839
    17  C    4.805299   5.923958   8.053559   8.586609   3.782741
    18  C    5.512412   6.443021   8.635711   9.284008   4.490522
    19  C    5.518910   6.455655   8.641174   9.282137   4.501675
    20  C    6.697496   7.370871   9.687110  10.524732   5.640615
    21  H    5.371445   6.371062   8.434408   8.984252   4.441840
    22  C    6.702865   7.381929   9.692014  10.523128   5.649504
    23  H    5.383288   6.393739   8.444362   8.980847   4.461836
    24  C    7.220116   7.798751  10.174629  11.092724   6.139563
    25  H    7.393234   7.965628  10.271268  11.160234   6.364864
    26  H    7.401894   7.983849  10.279515  11.157550   6.378884
    27  H    8.223857   8.661979  11.080150  12.101533   7.141029
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.124622   0.000000
    13  O    2.352870   1.283155   0.000000
    14  O    4.332979   1.224651   2.235273   0.000000
    15  C    2.053785   4.966314   4.383162   6.190217   0.000000
    16  C    3.259501   6.139473   5.591403   7.359858   1.208529
    17  C    4.689224   7.535471   7.020403   8.750232   2.638459
    18  C    5.528508   8.316400   7.820333   9.517975   3.554806
    19  C    5.522312   8.309347   7.811905   9.509133   3.551451
    20  C    6.887672   9.669787   9.191695  10.869094   4.880566
    21  H    5.304874   7.988454   7.497795   9.165273   3.526802
    22  C    6.882731   9.663769   9.184567  10.861408   4.878145
    23  H    5.293408   7.975433   7.482194   9.148993   3.520792
    24  C    7.473269  10.277463   9.802826  11.481993   5.422441
    25  H    7.631457  10.355179   9.890648  11.538167   5.690680
    26  H    7.623506  10.345171   9.878847  11.525278   5.686974
    27  H    8.557630  11.350894  10.886753  12.552103   6.506793
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.430147   0.000000
    18  C    2.452078   1.400232   0.000000
    19  C    2.452282   1.400234   2.423372   0.000000
    20  C    3.720653   2.412803   1.387872   2.787956   0.000000
    21  H    2.669315   2.153352   1.083958   3.403612   2.151375
    22  C    3.720799   2.412821   2.787981   1.387876   2.412578
    23  H    2.669632   2.153344   3.403605   1.083956   3.871890
    24  C    4.214335   2.784209   2.409317   2.409303   1.391972
    25  H    4.592536   3.394647   2.142935   3.872075   1.084120
    26  H    4.592735   3.394661   3.872100   2.142940   3.395570
    27  H    5.298724   3.868601   3.390736   3.390727   2.149394
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.871916   0.000000
    23  H    4.295497   2.151374   0.000000
    24  C    3.394798   1.391969   3.394784   0.000000
    25  H    2.475134   3.395562   4.956009   2.151459   0.000000
    26  H    4.956036   1.084120   2.475135   2.151468   4.291905
    27  H    4.289793   2.149392   4.289787   1.084392   2.477584
                   26         27
    26  H    0.000000
    27  H    2.477600   0.000000
 Stoichiometry    C15H9IO2
 Framework group  C1[X(C15H9IO2)]
 Deg. of freedom    75
 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        1.369457    3.062808    0.003394
      2          6           0        2.752713    3.213860   -0.003463
      3          6           0        3.575538    2.096295   -0.006908
      4          6           0        3.028632    0.814674   -0.003510
      5          6           0        1.646894    0.703008    0.002950
      6          6           0        0.797537    1.794546    0.006660
      7          1           0        0.723504    3.933292    0.006233
      8          1           0        3.188276    4.206364   -0.006121
      9          1           0        4.654630    2.195407   -0.012255
     10          1           0       -0.279052    1.678008    0.011755
     11         53           0        0.909843   -1.301286    0.005630
     12          6           0        3.907230   -0.418806   -0.007182
     13          8           0        3.252306   -1.522222   -0.001425
     14          8           0        5.126463   -0.304130   -0.016628
     15          6           0       -1.051538   -0.692173    0.006018
     16          6           0       -2.232208   -0.434186    0.006806
     17          6           0       -3.621220   -0.093695    0.001167
     18          6           0       -4.303985    0.087831    1.210105
     19          6           0       -4.299820    0.066153   -1.213166
     20          6           0       -5.649585    0.427586    1.199342
     21          1           0       -3.775455   -0.036800    2.148235
     22          6           0       -5.645462    0.405928   -1.213134
     23          1           0       -3.768079   -0.075301   -2.147084
     24          6           0       -6.320885    0.587122   -0.009578
     25          1           0       -6.175279    0.569009    2.136872
     26          1           0       -6.167940    0.530418   -2.154853
     27          1           0       -7.372203    0.852868   -0.013760
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.6830508           0.1447110           0.1246396
 Basis read from rwf:  (5D, 7F)
 There are   512 symmetry adapted cartesian basis functions of A   symmetry.
 There are   490 symmetry adapted basis functions of A   symmetry.
   490 basis functions,   777 primitive gaussians,   512 cartesian basis functions
    84 alpha electrons       84 beta electrons
       nuclear repulsion energy      1772.9991146958 Hartrees.
 NAtoms=   27 NActive=   27 NUniq=   27 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 =     1772.9839960394 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   27.
                        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 =     1772.9807067943 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   490 RedAO= T EigKep=  1.60D-06  NBF=   490
 NBsUse=   487 1.00D-06 EigRej=  6.40D-07 NBFU=   487
 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=    0.999997    0.002171    0.000215   -0.001111 Ang=   0.28 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988   -0.004483   -0.000702    0.001659 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=    19860987.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.66D-15 for   2558.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.71D-15 for   1167    318.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.66D-15 for   2548.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.85D-15 for   2569   2501.
 Error on total polarization charges =  0.05154
 SCF Done:  E(RwB97XD) =  -7646.96564351     A.U. after   13 cycles
            NFock= 13  Conv=0.38D-08     -V/T= 2.0005
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -2.06
 (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           0.000131320    0.000029518    0.000013599
      2        6          -0.000059911    0.000024585    0.000001544
      3        6           0.000008924    0.000133289    0.000015057
      4        6           0.000029723   -0.000216057    0.000041694
      5        6          -0.000337847    0.000290897   -0.000043690
      6        6          -0.000141888   -0.000314459   -0.000021794
      7        1          -0.000007400   -0.000002629   -0.000003628
      8        1           0.000016159    0.000017451    0.000001016
      9        1          -0.000018468    0.000062472    0.000002149
     10        1          -0.000032770   -0.000005919   -0.000003422
     11       53           0.000135843    0.000315577   -0.000022290
     12        6          -0.000511997   -0.000511059   -0.000228669
     13        8           0.000089107    0.000575235    0.000083438
     14        8           0.000170525   -0.000137276    0.000113751
     15        6           0.000330494   -0.000230525    0.000184348
     16        6           0.000236770    0.000005184   -0.000320598
     17        6          -0.000001013   -0.000014939    0.000189774
     18        6           0.000012558    0.000056247    0.000034877
     19        6           0.000073844    0.000033983   -0.000058707
     20        6          -0.000040202    0.000000047    0.000053180
     21        1          -0.000000538   -0.000021225    0.000021333
     22        6          -0.000016974   -0.000018810   -0.000045328
     23        1           0.000007230   -0.000018331   -0.000027172
     24        6          -0.000050120   -0.000024529    0.000013813
     25        1          -0.000009954   -0.000018732    0.000019048
     26        1          -0.000003513   -0.000016930   -0.000013034
     27        1          -0.000009903    0.000006936   -0.000000289
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000575235 RMS     0.000154633

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000914465 RMS     0.000207343
 Search for a local minimum.
 Step number   8 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    1    3    5    4
                                                      7    6    8
 DE= -8.45D-05 DEPred=-2.65D-05 R= 3.19D+00
 TightC=F SS=  1.41D+00  RLast= 5.54D-02 DXNew= 1.0607D-01 1.6631D-01
 Trust test= 3.19D+00 RLast= 5.54D-02 DXMaxT set to 1.06D-01
 ITU=  1 -1  1 -1  0  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00485   0.01514   0.01522   0.01754
     Eigenvalues ---    0.01887   0.01969   0.02103   0.02170   0.02179
     Eigenvalues ---    0.02198   0.02210   0.02212   0.02215   0.02217
     Eigenvalues ---    0.02223   0.02232   0.02236   0.02236   0.02249
     Eigenvalues ---    0.02273   0.02924   0.04493   0.07602   0.07878
     Eigenvalues ---    0.12637   0.12971   0.15246   0.15982   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16042   0.16115   0.21999   0.22000   0.22026
     Eigenvalues ---    0.22492   0.22910   0.23639   0.24532   0.24987
     Eigenvalues ---    0.25272   0.25617   0.30460   0.31772   0.35518
     Eigenvalues ---    0.35540   0.35545   0.35546   0.35546   0.35554
     Eigenvalues ---    0.35574   0.35584   0.35761   0.39806   0.41078
     Eigenvalues ---    0.42201   0.42734   0.43240   0.46176   0.46196
     Eigenvalues ---    0.46737   0.47274   0.47315   0.47335   0.47869
     Eigenvalues ---    0.48507   0.55467   0.86124   1.00457   1.56642
 RFO step:  Lambda=-2.97184190D-05 EMin= 2.30064861D-03
 Quartic linear search produced a step of -0.01711.
 Iteration  1 RMS(Cart)=  0.03553542 RMS(Int)=  0.00015020
 Iteration  2 RMS(Cart)=  0.00045395 RMS(Int)=  0.00000160
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000160
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62955   0.00011  -0.00001   0.00031   0.00029   2.62984
    R2        2.62909   0.00015   0.00001   0.00011   0.00012   2.62921
    R3        2.04842  -0.00001   0.00000  -0.00006  -0.00005   2.04837
    R4        2.62257   0.00007  -0.00000   0.00014   0.00014   2.62271
    R5        2.04823   0.00002   0.00000  -0.00003  -0.00003   2.04820
    R6        2.63322   0.00009   0.00004  -0.00029  -0.00026   2.63296
    R7        2.04780  -0.00001   0.00000  -0.00006  -0.00006   2.04774
    R8        2.61965  -0.00039   0.00003  -0.00049  -0.00046   2.61919
    R9        2.86181  -0.00006  -0.00001   0.00004   0.00003   2.86184
   R10        2.61362  -0.00027  -0.00000  -0.00043  -0.00043   2.61319
   R11        4.03555  -0.00039  -0.00011  -0.00042  -0.00052   4.03502
   R12        2.04637   0.00003   0.00001  -0.00007  -0.00007   2.04630
   R13        3.88109  -0.00052  -0.00016  -0.00134  -0.00150   3.87959
   R14        2.42481  -0.00053  -0.00003  -0.00105  -0.00109   2.42373
   R15        2.31425   0.00015   0.00002   0.00056   0.00058   2.31483
   R16        2.28379  -0.00016   0.00001  -0.00028  -0.00027   2.28352
   R17        2.70259   0.00007   0.00001   0.00002   0.00003   2.70261
   R18        2.64606   0.00010   0.00001   0.00006   0.00008   2.64613
   R19        2.64606   0.00006   0.00001  -0.00002  -0.00001   2.64605
   R20        2.62270   0.00007   0.00000   0.00014   0.00014   2.62284
   R21        2.04838   0.00002   0.00001  -0.00002  -0.00001   2.04837
   R22        2.62271   0.00006   0.00000   0.00012   0.00013   2.62283
   R23        2.04838   0.00003   0.00001   0.00001   0.00001   2.04839
   R24        2.63045   0.00006   0.00001   0.00001   0.00002   2.63046
   R25        2.04869   0.00002   0.00000   0.00003   0.00004   2.04873
   R26        2.63044   0.00008   0.00001   0.00006   0.00007   2.63051
   R27        2.04869   0.00001   0.00000   0.00001   0.00001   2.04870
   R28        2.04920   0.00002   0.00000   0.00001   0.00002   2.04922
    A1        2.10321   0.00006   0.00002  -0.00007  -0.00006   2.10316
    A2        2.10043  -0.00002  -0.00001   0.00016   0.00015   2.10058
    A3        2.07954  -0.00003  -0.00000  -0.00009  -0.00009   2.07944
    A4        2.09668   0.00003  -0.00000   0.00012   0.00011   2.09680
    A5        2.09312   0.00001  -0.00001   0.00029   0.00028   2.09340
    A6        2.09338  -0.00004   0.00001  -0.00041  -0.00040   2.09299
    A7        2.10359  -0.00020   0.00000  -0.00009  -0.00009   2.10351
    A8        2.11386   0.00005   0.00001  -0.00106  -0.00105   2.11282
    A9        2.06573   0.00015  -0.00001   0.00114   0.00113   2.06686
   A10        2.05478   0.00002  -0.00000  -0.00036  -0.00036   2.05441
   A11        2.11932   0.00086   0.00001   0.00125   0.00126   2.12058
   A12        2.10909  -0.00087  -0.00001  -0.00089  -0.00089   2.10819
   A13        2.15142   0.00038  -0.00002   0.00101   0.00099   2.15241
   A14        2.00383  -0.00091   0.00004  -0.00097  -0.00094   2.00289
   A15        2.12794   0.00053  -0.00002  -0.00003  -0.00006   2.12788
   A16        2.05668  -0.00029   0.00001  -0.00060  -0.00060   2.05608
   A17        2.10227   0.00015   0.00002  -0.00029  -0.00027   2.10200
   A18        2.12424   0.00014  -0.00002   0.00089   0.00087   2.12511
   A19        1.62207  -0.00071  -0.00003  -0.00260  -0.00263   1.61944
   A20        1.98699  -0.00048  -0.00001   0.00012   0.00012   1.98710
   A21        2.09595   0.00044   0.00006  -0.00005   0.00001   2.09596
   A22        2.20025   0.00005  -0.00006  -0.00007  -0.00013   2.20012
   A23        2.09560   0.00008   0.00000   0.00023   0.00023   2.09583
   A24        2.09589  -0.00008  -0.00000  -0.00034  -0.00035   2.09554
   A25        2.09168  -0.00000   0.00000   0.00010   0.00010   2.09178
   A26        2.09185   0.00001  -0.00000  -0.00002  -0.00002   2.09184
   A27        2.08814   0.00001   0.00000   0.00017   0.00017   2.08831
   A28        2.10319  -0.00001  -0.00000  -0.00016  -0.00016   2.10304
   A29        2.09187  -0.00001  -0.00000  -0.00011  -0.00011   2.09176
   A30        2.08812   0.00001   0.00000   0.00020   0.00020   2.08833
   A31        2.10319  -0.00000  -0.00000  -0.00010  -0.00010   2.10309
   A32        2.09713  -0.00001  -0.00000  -0.00006  -0.00006   2.09708
   A33        2.08905   0.00001  -0.00000   0.00001   0.00001   2.08906
   A34        2.09700   0.00001   0.00000   0.00004   0.00004   2.09704
   A35        2.09711   0.00001   0.00000   0.00005   0.00005   2.09716
   A36        2.08905  -0.00001  -0.00000  -0.00005  -0.00005   2.08900
   A37        2.09702  -0.00000   0.00000   0.00000   0.00000   2.09702
   A38        2.09672   0.00001   0.00000   0.00003   0.00003   2.09675
   A39        2.09323  -0.00000  -0.00000  -0.00001  -0.00001   2.09322
   A40        2.09323  -0.00000  -0.00000  -0.00002  -0.00002   2.09322
   A41        3.22758  -0.00052   0.00039  -0.02227  -0.02188   3.20569
   A42        3.11633  -0.00016  -0.00015  -0.00069  -0.00085   3.11548
   A43        3.14204   0.00004   0.00000   0.00121   0.00122   3.14325
   A44        3.13669   0.00033   0.00011   0.01823   0.01834   3.15503
    D1       -0.00017  -0.00000  -0.00000   0.00024   0.00024   0.00007
    D2        3.14142   0.00000   0.00000   0.00026   0.00026  -3.14150
    D3        3.14145  -0.00000  -0.00000  -0.00013  -0.00013   3.14132
    D4       -0.00014   0.00000   0.00000  -0.00011  -0.00011  -0.00025
    D5        0.00006  -0.00000  -0.00000  -0.00015  -0.00015  -0.00009
    D6       -3.14133  -0.00001  -0.00000  -0.00075  -0.00075   3.14110
    D7       -3.14156   0.00000  -0.00000   0.00022   0.00022  -3.14134
    D8        0.00023  -0.00000  -0.00000  -0.00039  -0.00039  -0.00016
    D9       -0.00004   0.00000   0.00000   0.00008   0.00008   0.00005
   D10        3.14158   0.00001   0.00001  -0.00002  -0.00002   3.14157
   D11        3.14156  -0.00000  -0.00000   0.00006   0.00006  -3.14157
   D12       -0.00000   0.00000   0.00000  -0.00004  -0.00004  -0.00005
   D13        0.00034  -0.00000  -0.00000  -0.00047  -0.00047  -0.00014
   D14        3.14158   0.00002   0.00002   0.00014   0.00016  -3.14145
   D15       -3.14128  -0.00001  -0.00001  -0.00037  -0.00038   3.14152
   D16       -0.00004   0.00002   0.00002   0.00024   0.00026   0.00022
   D17       -0.00046  -0.00000  -0.00000   0.00058   0.00058   0.00012
   D18        3.14052   0.00003   0.00001   0.00229   0.00229  -3.14038
   D19        3.14148  -0.00003  -0.00002  -0.00003  -0.00005   3.14143
   D20       -0.00073   0.00000  -0.00002   0.00168   0.00166   0.00093
   D21        3.13995  -0.00010   0.00010   0.00499   0.00509  -3.13814
   D22       -0.00317   0.00010  -0.00015   0.00834   0.00819   0.00502
   D23       -0.00200  -0.00008   0.00012   0.00562   0.00574   0.00375
   D24        3.13806   0.00013  -0.00012   0.00897   0.00884  -3.13628
   D25        0.00026   0.00000   0.00000  -0.00027  -0.00027  -0.00001
   D26       -3.14153   0.00001   0.00000   0.00034   0.00035  -3.14119
   D27       -3.14067  -0.00003  -0.00001  -0.00210  -0.00210   3.14041
   D28        0.00072  -0.00003  -0.00001  -0.00148  -0.00149  -0.00077
   D29       -3.13716  -0.00013  -0.00053  -0.00594  -0.00646   3.13956
   D30        0.00382  -0.00010  -0.00052  -0.00426  -0.00477  -0.00096
   D31       -1.57250   0.00017  -0.00017   0.00822   0.00804  -1.56445
   D32        1.58617  -0.00018  -0.00008  -0.00645  -0.00652   1.57965
   D33        3.13355   0.00002   0.00006  -0.00305  -0.00300   3.13055
   D34       -0.00619   0.00002   0.00005  -0.00294  -0.00289  -0.00909
   D35       -0.00192  -0.00002   0.00004  -0.00013  -0.00009  -0.00201
   D36        3.14152  -0.00002   0.00002  -0.00001   0.00001   3.14154
   D37       -3.13362  -0.00002  -0.00006   0.00301   0.00295  -3.13066
   D38        0.00628  -0.00002  -0.00005   0.00280   0.00276   0.00903
   D39        0.00185   0.00002  -0.00004   0.00009   0.00005   0.00190
   D40       -3.14144   0.00002  -0.00003  -0.00012  -0.00015  -3.14159
   D41        0.00074   0.00001  -0.00001  -0.00004  -0.00005   0.00068
   D42       -3.13994   0.00000  -0.00002   0.00020   0.00018  -3.13976
   D43        3.14046   0.00001   0.00000  -0.00016  -0.00016   3.14031
   D44       -0.00021   0.00001  -0.00000   0.00008   0.00008  -0.00014
   D45       -0.00060  -0.00000   0.00001   0.00013   0.00014  -0.00046
   D46        3.14007  -0.00000   0.00002  -0.00029  -0.00028   3.13979
   D47       -3.14048  -0.00001  -0.00000   0.00033   0.00033  -3.14014
   D48        0.00019  -0.00001   0.00000  -0.00009  -0.00008   0.00011
   D49        0.00052   0.00001  -0.00002   0.00025   0.00024   0.00076
   D50       -3.14132   0.00001   0.00001   0.00025   0.00026  -3.14106
   D51        3.14119   0.00001  -0.00001   0.00002   0.00001   3.14120
   D52       -0.00066   0.00001   0.00002   0.00001   0.00003  -0.00063
   D53       -0.00059  -0.00001   0.00002  -0.00030  -0.00028  -0.00087
   D54        3.14126  -0.00001  -0.00001  -0.00029  -0.00030   3.14095
   D55       -3.14125  -0.00001   0.00001   0.00013   0.00014  -3.14111
   D56        0.00059  -0.00001  -0.00002   0.00013   0.00011   0.00071
         Item               Value     Threshold  Converged?
 Maximum Force            0.000914     0.000450     NO 
 RMS     Force            0.000207     0.000300     YES
 Maximum Displacement     0.097324     0.001800     NO 
 RMS     Displacement     0.035765     0.001200     NO 
 Predicted change in Energy=-1.487172D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.343374    3.025454   -0.003404
      2          6           0        2.725659    3.186266    0.007509
      3          6           0        3.556501    2.074562    0.012283
      4          6           0        3.018748    0.789233    0.006174
      5          6           0        1.638060    0.668321   -0.004554
      6          6           0        0.780471    1.753108   -0.009549
      7          1           0        0.691192    3.891244   -0.006905
      8          1           0        3.154480    4.181677    0.012313
      9          1           0        4.634694    2.182520    0.020747
     10          1           0       -0.295245    1.629226   -0.017578
     11         53           0        0.916466   -1.341287   -0.010837
     12          6           0        3.904506   -0.439130    0.011388
     13          8           0        3.256476   -1.545906    0.000616
     14          8           0        5.123302   -0.317359    0.026507
     15          6           0       -1.047155   -0.742245   -0.021653
     16          6           0       -2.223158   -0.464414   -0.026325
     17          6           0       -3.605911   -0.099458   -0.013582
     18          6           0       -4.271258    0.087585    1.204239
     19          6           0       -4.294624    0.082224   -1.219114
     20          6           0       -5.609796    0.454561    1.210979
     21          1           0       -3.735004   -0.053969    2.135552
     22          6           0       -5.633086    0.449097   -1.201541
     23          1           0       -3.776434   -0.063414   -2.159988
     24          6           0       -6.291151    0.635923    0.010781
     25          1           0       -6.121949    0.600353    2.155331
     26          1           0       -6.163382    0.590711   -2.136454
     27          1           0       -7.336783    0.923129    0.020230
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.391651   0.000000
     3  C    2.408812   1.387879   0.000000
     4  C    2.794218   2.414886   1.393301   0.000000
     5  C    2.375483   2.742821   2.378700   1.386014   0.000000
     6  C    1.391317   2.416194   2.794665   2.437045   1.382840
     7  H    1.083949   2.153197   3.392742   3.878165   3.359136
     8  H    2.148768   1.083860   2.145124   3.395165   3.826681
     9  H    3.397633   2.156872   1.083617   2.133716   3.357567
    10  H    2.152842   3.398657   3.877521   3.418875   2.158976
    11  I    4.387566   4.875680   4.317215   2.993158   2.135243
    12  C    4.308476   3.812243   2.537667   1.514421   2.522594
    13  O    4.955533   4.761855   3.632896   2.347215   2.742644
    14  O    5.046102   4.245520   2.859432   2.377836   3.622077
    15  C    4.462121   5.446851   5.397148   4.344856   3.033211
    16  C    4.989975   6.149748   6.312872   5.389830   4.023999
    17  C    5.853256   7.133387   7.485130   6.684031   5.299886
    18  C    6.450858   7.745376   8.163495   7.421042   6.059577
    19  C    6.475151   7.773291   8.193040   7.448933   6.084029
    20  C    7.512043   8.853833   9.385216   8.718677   7.352185
    21  H    6.312520   7.534445   7.887013   7.131508   5.828514
    22  C    7.532871   8.878205   9.410846   8.742340   7.372272
    23  H    6.356446   7.585228   7.941136   7.182880   5.873507
    24  C    7.999752   9.370546   9.952182   9.311162   7.929292
    25  H    8.140780   9.464685  10.021893   9.391853   8.055276
    26  H    8.174917   9.505185  10.064543   9.430895   8.087863
    27  H    8.931151  10.313811  10.953972  10.356406   8.978494
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.140001   0.000000
     8  H    3.396226   2.480425   0.000000
     9  H    3.878189   4.297873   2.487516   0.000000
    10  H    1.082855   2.467772   4.291445   4.961038   0.000000
    11  I    3.097382   5.237380   5.959226   5.122834   3.208152
    12  C    3.816535   5.392389   4.681282   2.721454   4.681543
    13  O    4.124826   6.011933   5.728503   3.975054   4.764086
    14  O    4.811269   6.112042   4.910987   2.547188   5.757759
    15  C    3.093081   4.948868   6.473014   6.390576   2.487823
    16  C    3.733560   5.240760   7.106803   7.351096   2.846094
    17  C    4.761550   5.864371   8.001979   8.550799   3.734819
    18  C    5.455934   6.368721   8.562936   9.225258   4.436009
    19  C    5.478274   6.390340   8.591337   9.256415   4.453306
    20  C    6.634110   7.279868   9.598996  10.457154   5.579752
    21  H    5.315684   6.304446   8.361449   8.917743   4.393297
    22  C    6.652443   7.298769   9.624288  10.484563   5.593480
    23  H    5.356260   6.343089   8.412922   8.974793   4.424210
    24  C    7.159354   7.703930  10.089218  11.034770   6.077692
    25  H    7.325227   7.869188  10.172047  11.079940   6.303221
    26  H    7.354726   7.900234  10.214441  11.125908   6.324807
    27  H    8.159630   8.559137  10.985663  12.037538   7.076953
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.121340   0.000000
    13  O    2.348967   1.282580   0.000000
    14  O    4.329814   1.224957   2.234958   0.000000
    15  C    2.052992   4.961040   4.378082   6.185256   0.000000
    16  C    3.259814   6.127832   5.585404   7.348121   1.208385
    17  C    4.689780   7.518135   7.013185   8.732024   2.638270
    18  C    5.516391   8.279097   7.796395   9.476750   3.547713
    19  C    5.535501   8.307327   7.820336   9.508342   3.558049
    20  C    6.878226   9.631181   9.169384  10.825812   4.875388
    21  H    5.282078   7.938674   7.460873   9.109722   3.514511
    22  C    6.893467   9.655351   9.189642  10.853361   4.882847
    23  H    5.317436   7.990800   7.505186   9.167909   3.533023
    24  C    7.473926  10.252178   9.793756  11.454201   5.422166
    25  H    7.615874  10.305669   9.859213  11.481714   5.682901
    26  H    7.640361  10.345829   9.892721  11.527889   5.694290
    27  H    8.558310  11.323534  10.877208  12.521684   6.506508
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.430161   0.000000
    18  C    2.452286   1.400272   0.000000
    19  C    2.452046   1.400229   2.423472   0.000000
    20  C    3.720853   2.412891   1.387948   2.788129   0.000000
    21  H    2.669805   2.153489   1.083951   3.403749   2.151344
    22  C    3.720651   2.412799   2.788018   1.387943   2.412639
    23  H    2.669454   2.153470   3.403774   1.083963   3.872071
    24  C    4.214342   2.784222   2.409353   2.409428   1.391982
    25  H    4.592812   3.394756   2.143027   3.872268   1.084139
    26  H    4.592527   3.394640   3.872144   2.142972   3.395630
    27  H    5.298736   3.868622   3.390790   3.390845   2.149402
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.871948   0.000000
    23  H    4.295751   2.151382   0.000000
    24  C    3.394774   1.392005   3.394865   0.000000
    25  H    2.475083   3.395653   4.956209   2.151509   0.000000
    26  H    4.956074   1.084127   2.475067   2.151508   4.291996
    27  H    4.289769   2.149422   4.289837   1.084400   2.477633
                   26         27
    26  H    0.000000
    27  H    2.477631   0.000000
 Stoichiometry    C15H9IO2
 Framework group  C1[X(C15H9IO2)]
 Deg. of freedom    75
 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        1.312601    3.057132   -0.015340
      2          6           0        2.693413    3.230274   -0.006904
      3          6           0        3.534117    2.126032    0.001743
      4          6           0        3.007812    0.835958    0.002024
      5          6           0        1.628242    0.702730   -0.006406
      6          6           0        0.761031    1.779817   -0.015120
      7          1           0        0.652739    3.917066   -0.021851
      8          1           0        3.113367    4.229469   -0.007064
      9          1           0        4.611316    2.243608    0.008353
     10          1           0       -0.313549    1.646343   -0.021227
     11         53           0        0.924546   -1.313221   -0.002850
     12          6           0        3.904468   -0.384446    0.011559
     13          8           0        3.266296   -1.496976    0.006526
     14          8           0        5.122150   -0.251778    0.024583
     15          6           0       -1.044338   -0.731714   -0.013819
     16          6           0       -2.222771   -0.464372   -0.018224
     17          6           0       -3.608699   -0.111671   -0.005337
     18          6           0       -4.274178    0.074866    1.212490
     19          6           0       -4.300491    0.058517   -1.210783
     20          6           0       -5.615917    0.429954    1.219310
     21          1           0       -3.735535   -0.057770    2.143738
     22          6           0       -5.642141    0.413550   -1.193131
     23          1           0       -3.782189   -0.086694   -2.151662
     24          6           0       -6.300342    0.599910    0.019188
     25          1           0       -6.128180    0.575387    2.163658
     26          1           0       -6.174831    0.546283   -2.127986
     27          1           0       -7.348476    0.877848    0.028697
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.6779390           0.1456790           0.1251851
 Basis read from rwf:  (5D, 7F)
 There are   512 symmetry adapted cartesian basis functions of A   symmetry.
 There are   490 symmetry adapted basis functions of A   symmetry.
   490 basis functions,   777 primitive gaussians,   512 cartesian basis functions
    84 alpha electrons       84 beta electrons
       nuclear repulsion energy      1774.4769064272 Hartrees.
 NAtoms=   27 NActive=   27 NUniq=   27 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 =     1774.4617519007 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   27.
                        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 =     1774.4584723843 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   490 RedAO= T EigKep=  1.62D-06  NBF=   490
 NBsUse=   487 1.00D-06 EigRej=  6.66D-07 NBFU=   487
 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   -0.000293   -0.000371   -0.002384 Ang=  -0.28 deg.
 ExpMin= 4.38D-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=    19891875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.44D-15 for    743.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.43D-15 for   1273    450.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.10D-15 for    743.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.11D-15 for   2575   2463.
 Error on total polarization charges =  0.05155
 SCF Done:  E(RwB97XD) =  -7646.96565577     A.U. after   13 cycles
            NFock= 13  Conv=0.32D-08     -V/T= 2.0005
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -2.06
 (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           0.000288691    0.000009888    0.000007666
      2        6          -0.000166967   -0.000029753   -0.000013436
      3        6           0.000098176    0.000319686   -0.000012318
      4        6           0.000098932   -0.000268905   -0.000050531
      5        6          -0.000543305   -0.000036897   -0.000017624
      6        6          -0.000033037    0.000043996    0.000038652
      7        1           0.000001200    0.000033474   -0.000008008
      8        1          -0.000011852    0.000037824    0.000001022
      9        1           0.000028193   -0.000013468    0.000008388
     10        1           0.000035341   -0.000024914   -0.000003047
     11       53          -0.000224548    0.000227103   -0.000258997
     12        6           0.000339131    0.000180051    0.000253527
     13        8           0.000202485    0.000041513    0.000047980
     14        8          -0.000248951   -0.000205602   -0.000155683
     15        6           0.000164642   -0.000237536   -0.000149398
     16        6           0.000057465    0.000008102    0.000852080
     17        6          -0.000006348   -0.000019508   -0.000562853
     18        6           0.000050190    0.000019274    0.000065496
     19        6          -0.000135109    0.000053481    0.000040011
     20        6           0.000051013   -0.000025997   -0.000000171
     21        1           0.000023743   -0.000015366    0.000014055
     22        6          -0.000025746   -0.000008288   -0.000053157
     23        1           0.000022249   -0.000012455   -0.000016214
     24        6          -0.000044314   -0.000032724   -0.000026219
     25        1          -0.000004558   -0.000027995    0.000009072
     26        1          -0.000013797   -0.000023292   -0.000009778
     27        1          -0.000002919    0.000008307   -0.000000514
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000852080 RMS     0.000170948

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001033194 RMS     0.000151149
 Search for a local minimum.
 Step number   9 out of a maximum of  162
 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    2    1    3    5    4
                                                      7    6    8    9
 DE= -1.23D-05 DEPred=-1.49D-05 R= 8.24D-01
 TightC=F SS=  1.41D+00  RLast= 3.56D-02 DXNew= 1.7838D-01 1.0669D-01
 Trust test= 8.24D-01 RLast= 3.56D-02 DXMaxT set to 1.07D-01
 ITU=  1  1 -1  1 -1  0  0 -1  0
     Eigenvalues ---    0.00229   0.00496   0.01176   0.01508   0.01877
     Eigenvalues ---    0.01929   0.02004   0.02170   0.02180   0.02189
     Eigenvalues ---    0.02198   0.02211   0.02212   0.02215   0.02217
     Eigenvalues ---    0.02227   0.02232   0.02236   0.02243   0.02252
     Eigenvalues ---    0.02273   0.03814   0.05036   0.07078   0.08585
     Eigenvalues ---    0.12644   0.13033   0.15161   0.15993   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16046   0.16303   0.21999   0.22012   0.22040
     Eigenvalues ---    0.22470   0.22928   0.23653   0.24519   0.25044
     Eigenvalues ---    0.25633   0.26395   0.30416   0.34127   0.35518
     Eigenvalues ---    0.35541   0.35545   0.35546   0.35549   0.35556
     Eigenvalues ---    0.35574   0.35595   0.35948   0.40704   0.41139
     Eigenvalues ---    0.42207   0.42739   0.43285   0.46074   0.46204
     Eigenvalues ---    0.46743   0.47263   0.47330   0.47646   0.47898
     Eigenvalues ---    0.48549   0.55171   0.86414   1.00416   1.45122
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     9    8
 RFO step:  Lambda=-2.69430053D-05.
 DidBck=T Rises=F RFO-DIIS coefs:    0.75643    0.24357
 Iteration  1 RMS(Cart)=  0.02476660 RMS(Int)=  0.00010409
 Iteration  2 RMS(Cart)=  0.00027666 RMS(Int)=  0.00000049
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000049
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62984  -0.00018  -0.00007   0.00001  -0.00006   2.62978
    R2        2.62921   0.00012  -0.00003   0.00021   0.00018   2.62939
    R3        2.04837   0.00002   0.00001  -0.00001   0.00000   2.04837
    R4        2.62271  -0.00006  -0.00003   0.00005   0.00002   2.62273
    R5        2.04820   0.00002   0.00001   0.00001   0.00002   2.04822
    R6        2.63296   0.00027   0.00006   0.00007   0.00014   2.63309
    R7        2.04774   0.00003   0.00001   0.00000   0.00002   2.04776
    R8        2.61919   0.00053   0.00011   0.00017   0.00028   2.61947
    R9        2.86184   0.00018  -0.00001   0.00018   0.00017   2.86201
   R10        2.61319  -0.00000   0.00010  -0.00031  -0.00021   2.61298
   R11        4.03502   0.00002   0.00013  -0.00040  -0.00028   4.03475
   R12        2.04630  -0.00003   0.00002  -0.00008  -0.00006   2.04624
   R13        3.87959  -0.00017   0.00036  -0.00167  -0.00130   3.87829
   R14        2.42373  -0.00013   0.00026  -0.00100  -0.00074   2.42299
   R15        2.31483  -0.00027  -0.00014   0.00044   0.00030   2.31513
   R16        2.28352   0.00005   0.00007  -0.00017  -0.00010   2.28342
   R17        2.70261   0.00009  -0.00001   0.00013   0.00013   2.70274
   R18        2.64613   0.00000  -0.00002   0.00005   0.00003   2.64616
   R19        2.64605   0.00010   0.00000   0.00010   0.00010   2.64615
   R20        2.62284   0.00001  -0.00003   0.00011   0.00008   2.62292
   R21        2.04837   0.00002   0.00000   0.00002   0.00003   2.04840
   R22        2.62283   0.00002  -0.00003   0.00012   0.00009   2.62292
   R23        2.04839   0.00003  -0.00000   0.00004   0.00004   2.04843
   R24        2.63046   0.00007  -0.00000   0.00009   0.00008   2.63055
   R25        2.04873   0.00001  -0.00001   0.00004   0.00003   2.04875
   R26        2.63051   0.00001  -0.00002   0.00006   0.00004   2.63055
   R27        2.04870   0.00001  -0.00000   0.00003   0.00003   2.04873
   R28        2.04922   0.00001  -0.00000   0.00003   0.00002   2.04924
    A1        2.10316   0.00014   0.00001   0.00017   0.00019   2.10334
    A2        2.10058  -0.00009  -0.00004  -0.00007  -0.00011   2.10048
    A3        2.07944  -0.00004   0.00002  -0.00010  -0.00008   2.07937
    A4        2.09680   0.00003  -0.00003   0.00005   0.00002   2.09682
    A5        2.09340  -0.00003  -0.00007   0.00018   0.00011   2.09351
    A6        2.09299   0.00000   0.00010  -0.00022  -0.00013   2.09286
    A7        2.10351   0.00001   0.00002  -0.00008  -0.00006   2.10345
    A8        2.11282   0.00002   0.00025  -0.00073  -0.00048   2.11234
    A9        2.06686  -0.00004  -0.00028   0.00082   0.00054   2.06740
   A10        2.05441  -0.00006   0.00009  -0.00022  -0.00013   2.05428
   A11        2.12058  -0.00025  -0.00031   0.00069   0.00038   2.12096
   A12        2.10819   0.00031   0.00022  -0.00047  -0.00026   2.10794
   A13        2.15241  -0.00014  -0.00024   0.00049   0.00025   2.15267
   A14        2.00289  -0.00007   0.00023  -0.00099  -0.00076   2.00213
   A15        2.12788   0.00020   0.00001   0.00049   0.00050   2.12839
   A16        2.05608   0.00002   0.00015  -0.00042  -0.00027   2.05581
   A17        2.10200   0.00002   0.00007  -0.00013  -0.00006   2.10194
   A18        2.12511  -0.00004  -0.00021   0.00055   0.00033   2.12544
   A19        1.61944   0.00072   0.00064  -0.00047   0.00017   1.61962
   A20        1.98710   0.00010  -0.00003   0.00035   0.00032   1.98743
   A21        2.09596   0.00017  -0.00000   0.00031   0.00031   2.09627
   A22        2.20012  -0.00027   0.00003  -0.00067  -0.00064   2.19949
   A23        2.09583  -0.00019  -0.00006  -0.00024  -0.00030   2.09553
   A24        2.09554   0.00021   0.00008   0.00019   0.00028   2.09582
   A25        2.09178  -0.00002  -0.00002   0.00004   0.00001   2.09179
   A26        2.09184  -0.00002   0.00000  -0.00008  -0.00007   2.09176
   A27        2.08831  -0.00000  -0.00004   0.00013   0.00009   2.08840
   A28        2.10304   0.00002   0.00004  -0.00005  -0.00001   2.10303
   A29        2.09176   0.00005   0.00003   0.00003   0.00005   2.09182
   A30        2.08833  -0.00003  -0.00005   0.00007   0.00002   2.08835
   A31        2.10309  -0.00001   0.00002  -0.00010  -0.00008   2.10302
   A32        2.09708   0.00004   0.00001   0.00006   0.00007   2.09715
   A33        2.08906  -0.00002  -0.00000  -0.00005  -0.00005   2.08901
   A34        2.09704  -0.00002  -0.00001  -0.00001  -0.00002   2.09702
   A35        2.09716  -0.00004  -0.00001  -0.00006  -0.00007   2.09710
   A36        2.08900   0.00002   0.00001   0.00002   0.00003   2.08903
   A37        2.09702   0.00002  -0.00000   0.00004   0.00004   2.09706
   A38        2.09675  -0.00000  -0.00001   0.00001   0.00000   2.09675
   A39        2.09322   0.00000   0.00000   0.00000   0.00000   2.09322
   A40        2.09322   0.00000   0.00000  -0.00001  -0.00001   2.09321
   A41        3.20569   0.00007   0.00533  -0.01480  -0.00947   3.19622
   A42        3.11548   0.00010   0.00021   0.00178   0.00199   3.11747
   A43        3.14325  -0.00038  -0.00030  -0.00316  -0.00346   3.13979
   A44        3.15503  -0.00103  -0.00447  -0.01924  -0.02371   3.13133
    D1        0.00007  -0.00002  -0.00006   0.00002  -0.00004   0.00003
    D2       -3.14150  -0.00001  -0.00006   0.00006  -0.00001  -3.14151
    D3        3.14132   0.00000   0.00003   0.00010   0.00014   3.14146
    D4       -0.00025   0.00001   0.00003   0.00014   0.00017  -0.00008
    D5       -0.00009   0.00000   0.00004   0.00001   0.00005  -0.00004
    D6        3.14110   0.00003   0.00018   0.00002   0.00020   3.14130
    D7       -3.14134  -0.00002  -0.00005  -0.00007  -0.00012  -3.14146
    D8       -0.00016   0.00002   0.00009  -0.00007   0.00003  -0.00013
    D9        0.00005   0.00000  -0.00002   0.00000  -0.00002   0.00003
   D10        3.14157   0.00003   0.00000   0.00013   0.00013  -3.14148
   D11       -3.14157  -0.00001  -0.00001  -0.00004  -0.00005   3.14156
   D12       -0.00005   0.00001   0.00001   0.00009   0.00010   0.00005
   D13       -0.00014   0.00003   0.00012  -0.00005   0.00006  -0.00007
   D14       -3.14145   0.00004  -0.00004   0.00005   0.00002  -3.14143
   D15        3.14152   0.00001   0.00009  -0.00018  -0.00008   3.14144
   D16        0.00022   0.00002  -0.00006  -0.00007  -0.00013   0.00008
   D17        0.00012  -0.00005  -0.00014   0.00009  -0.00005   0.00007
   D18       -3.14038  -0.00009  -0.00056   0.00015  -0.00041  -3.14079
   D19        3.14143  -0.00006   0.00001  -0.00002  -0.00001   3.14143
   D20        0.00093  -0.00011  -0.00041   0.00004  -0.00036   0.00057
   D21       -3.13814  -0.00006  -0.00124  -0.00191  -0.00315  -3.14129
   D22        0.00502  -0.00016  -0.00199  -0.00092  -0.00292   0.00210
   D23        0.00375  -0.00004  -0.00140  -0.00180  -0.00320   0.00055
   D24       -3.13628  -0.00014  -0.00215  -0.00081  -0.00297  -3.13925
   D25       -0.00001   0.00003   0.00007  -0.00007  -0.00000  -0.00001
   D26       -3.14119  -0.00000  -0.00008  -0.00007  -0.00015  -3.14134
   D27        3.14041   0.00008   0.00051  -0.00014   0.00038   3.14079
   D28       -0.00077   0.00005   0.00036  -0.00014   0.00023  -0.00054
   D29        3.13956  -0.00007   0.00157   0.00169   0.00326  -3.14036
   D30       -0.00096  -0.00012   0.00116   0.00175   0.00291   0.00196
   D31       -1.56445  -0.00004  -0.00196   0.00631   0.00435  -1.56010
   D32        1.57965   0.00006   0.00159  -0.00145   0.00013   1.57979
   D33        3.13055   0.00002   0.00073  -0.00134  -0.00061   3.12994
   D34       -0.00909   0.00000   0.00070  -0.00162  -0.00091  -0.01000
   D35       -0.00201   0.00002   0.00002   0.00020   0.00022  -0.00179
   D36        3.14154   0.00000  -0.00000  -0.00008  -0.00009   3.14145
   D37       -3.13066  -0.00002  -0.00072   0.00132   0.00060  -3.13007
   D38        0.00903  -0.00000  -0.00067   0.00149   0.00082   0.00985
   D39        0.00190  -0.00002  -0.00001  -0.00023  -0.00024   0.00166
   D40       -3.14159  -0.00000   0.00004  -0.00005  -0.00001   3.14158
   D41        0.00068  -0.00001   0.00001  -0.00017  -0.00015   0.00053
   D42       -3.13976  -0.00002  -0.00004  -0.00015  -0.00020  -3.13996
   D43        3.14031   0.00001   0.00004   0.00012   0.00015   3.14046
   D44       -0.00014   0.00000  -0.00002   0.00013   0.00011  -0.00003
   D45       -0.00046   0.00001  -0.00003   0.00022   0.00019  -0.00028
   D46        3.13979   0.00001   0.00007   0.00005   0.00012   3.13991
   D47       -3.14014  -0.00001  -0.00008   0.00004  -0.00004  -3.14018
   D48        0.00011  -0.00000   0.00002  -0.00013  -0.00011   0.00000
   D49        0.00076  -0.00000  -0.00006   0.00016   0.00011   0.00086
   D50       -3.14106   0.00001  -0.00006   0.00035   0.00028  -3.14078
   D51        3.14120   0.00000  -0.00000   0.00015   0.00015   3.14134
   D52       -0.00063   0.00001  -0.00001   0.00033   0.00033  -0.00030
   D53       -0.00087   0.00000   0.00007  -0.00019  -0.00012  -0.00099
   D54        3.14095  -0.00001   0.00007  -0.00037  -0.00030   3.14065
   D55       -3.14111  -0.00000  -0.00003  -0.00002  -0.00005  -3.14117
   D56        0.00071  -0.00001  -0.00003  -0.00020  -0.00023   0.00048
         Item               Value     Threshold  Converged?
 Maximum Force            0.001033     0.000450     NO 
 RMS     Force            0.000151     0.000300     YES
 Maximum Displacement     0.095822     0.001800     NO 
 RMS     Displacement     0.024825     0.001200     NO 
 Predicted change in Energy=-1.347695D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.332715    3.020341    0.017158
      2          6           0        2.714479    3.185465    0.009420
      3          6           0        3.548774    2.076390   -0.002515
      4          6           0        3.014892    0.789363   -0.006906
      5          6           0        1.634400    0.664356    0.001124
      6          6           0        0.773446    1.746277    0.013075
      7          1           0        0.677962    3.884146    0.026614
      8          1           0        3.140352    4.182158    0.012769
      9          1           0        4.626594    2.188255   -0.008553
     10          1           0       -0.301887    1.619305    0.019383
     11         53           0        0.920248   -1.347754   -0.004941
     12          6           0        3.903970   -0.436657   -0.019680
     13          8           0        3.259383   -1.545039   -0.022685
     14          8           0        5.122715   -0.311960   -0.024200
     15          6           0       -1.045013   -0.756542    0.008010
     16          6           0       -2.219388   -0.472146    0.013308
     17          6           0       -3.600885   -0.102062    0.005814
     18          6           0       -4.280940    0.094923    1.213925
     19          6           0       -4.273307    0.075664   -1.209529
     20          6           0       -5.617918    0.467535    1.201295
     21          1           0       -3.757379   -0.043648    2.152895
     22          6           0       -5.610362    0.448216   -1.211315
     23          1           0       -3.743764   -0.077662   -2.142855
     24          6           0       -6.283079    0.644864   -0.008602
     25          1           0       -6.141543    0.620848    2.138152
     26          1           0       -6.128018    0.586629   -2.153778
     27          1           0       -7.327455    0.936748   -0.014217
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.391617   0.000000
     3  C    2.408806   1.387889   0.000000
     4  C    2.794202   2.414916   1.393373   0.000000
     5  C    2.375276   2.742741   2.378798   1.386164   0.000000
     6  C    1.391415   2.416378   2.794935   2.437246   1.382729
     7  H    1.083951   2.153103   3.392696   3.878150   3.358939
     8  H    2.148812   1.083871   2.145064   3.395171   3.826612
     9  H    3.397450   2.156602   1.083627   2.134124   3.357914
    10  H    2.152865   3.398738   3.877756   3.419140   2.159044
    11  I    4.387581   4.875402   4.316702   2.992458   2.135096
    12  C    4.308543   3.812545   2.538082   1.514511   2.522619
    13  O    4.955434   4.761892   3.633029   2.347223   2.742729
    14  O    5.046785   4.246494   2.860415   2.378261   3.622454
    15  C    4.463016   5.447311   5.397082   4.344292   3.032862
    16  C    4.981457   6.141757   6.306107   5.384191   4.017894
    17  C    5.838659   7.119809   7.474179   6.675576   5.291090
    18  C    6.442317   7.741975   8.167641   7.429795   6.065179
    19  C    6.450067   7.745053   8.163622   7.421153   6.059145
    20  C    7.498686   8.845143   9.384339   8.722886   7.353589
    21  H    6.313355   7.543647   7.906973   7.156977   5.848305
    22  C    7.505418   8.847921   9.380934   8.715618   7.348695
    23  H    6.327236   7.549118   7.899500   7.140970   5.837113
    24  C    7.977711   9.349387   9.935524   9.299095   7.917510
    25  H    8.131464   9.462446  10.030120   9.405848   8.064371
    26  H    8.142386   9.466950  10.024352   9.393774   8.056351
    27  H    8.907350  10.290663  10.935780  10.343401   8.966008
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.140043   0.000000
     8  H    3.396433   2.480397   0.000000
     9  H    3.878474   4.297555   2.486969   0.000000
    10  H    1.082822   2.467724   4.291535   4.961291   0.000000
    11  I    3.097564   5.237602   5.958951   5.122536   3.208994
    12  C    3.816602   5.392458   4.681625   2.722586   4.681638
    13  O    4.124794   6.011840   5.728543   3.975796   4.764188
    14  O    4.811847   6.112750   4.912049   2.549011   5.758297
    15  C    3.093691   4.950250   6.473643   6.390558   2.489380
    16  C    3.725381   5.231835   7.098547   7.344773   2.837431
    17  C    4.748809   5.847976   7.987420   8.540327   3.721113
    18  C    5.451223   6.352845   8.557093   9.231504   4.425329
    19  C    5.454853   6.367704   8.562689   9.225704   4.434549
    20  C    6.625450   7.258872   9.587404  10.458234   5.566299
    21  H    5.320812   6.294513   8.367573   8.941156   4.388361
    22  C    6.628507   7.271940   9.592482  10.453213   5.573686
    23  H    5.327286   6.320932   8.377579   8.930427   4.404712
    24  C    7.141998   7.677909  10.065484  11.018305   6.060114
    25  H    7.321176   7.849418  10.166305  11.091343   6.291874
    26  H    7.325998   7.870775  10.174696  11.082820   6.303400
    27  H    8.141295   8.530858  10.959398  12.019385   7.058727
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.119761   0.000000
    13  O    2.347507   1.282190   0.000000
    14  O    4.328275   1.225116   2.234388   0.000000
    15  C    2.052304   4.959387   4.376128   6.183814   0.000000
    16  C    3.259500   6.123550   5.582950   7.343946   1.208332
    17  C    4.689617   7.512353   7.010441   8.726176   2.638339
    18  C    5.533472   8.294402   7.815060   9.493536   3.556747
    19  C    5.518167   8.279255   7.795941   9.478422   3.549204
    20  C    6.891872   9.642339   9.184501  10.838388   4.881983
    21  H    5.313864   7.973131   7.498152   9.147011   3.530677
    22  C    6.879660   9.629409   9.168331  10.825251   4.876537
    23  H    5.285529   7.945098   7.462733   9.119103   3.517152
    24  C    7.473853  10.244305   9.790530  11.445868   5.422320
    25  H    7.637875  10.328934   9.886238  11.507798   5.692919
    26  H    7.618229  10.307389   9.859456  11.485711   5.684574
    27  H    8.558251  11.315086  10.873844  12.512638   6.506674
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.430228   0.000000
    18  C    2.452151   1.400290   0.000000
    19  C    2.452347   1.400284   2.423543   0.000000
    20  C    3.720796   2.412890   1.387988   2.788121   0.000000
    21  H    2.669618   2.153569   1.083965   3.403867   2.151384
    22  C    3.720951   2.412925   2.788184   1.387990   2.412699
    23  H    2.669902   2.153552   3.403868   1.083984   3.872084
    24  C    4.214473   2.784290   2.409475   2.409440   1.392026
    25  H    4.592700   3.394762   2.143043   3.872273   1.084153
    26  H    4.592892   3.394781   3.872325   2.143047   3.395719
    27  H    5.298876   3.868702   3.390908   3.390879   2.149453
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.872129   0.000000
    23  H    4.295906   2.151396   0.000000
    24  C    3.394890   1.392026   3.394879   0.000000
    25  H    2.475077   3.395715   4.956237   2.151549   0.000000
    26  H    4.956270   1.084142   2.475090   2.151561   4.292088
    27  H    4.289871   2.149445   4.289868   1.084412   2.477675
                   26         27
    26  H    0.000000
    27  H    2.477691   0.000000
 Stoichiometry    C15H9IO2
 Framework group  C1[X(C15H9IO2)]
 Deg. of freedom    75
 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        1.296853    3.055833    0.002641
      2          6           0        2.676879    3.234921   -0.004658
      3          6           0        3.522392    2.134318   -0.008919
      4          6           0        3.001597    0.841936   -0.005984
      5          6           0        1.622435    0.702977    0.001362
      6          6           0        0.750540    1.776158    0.005777
      7          1           0        0.633363    3.912991    0.006115
      8          1           0        3.092618    4.235887   -0.006969
      9          1           0        4.599029    2.257077   -0.014509
     10          1           0       -0.323457    1.638320    0.011733
     11         53           0        0.928734   -1.316276    0.006877
     12          6           0        3.903076   -0.375052   -0.010310
     13          8           0        3.269768   -1.489917   -0.007199
     14          8           0        5.120498   -0.238023   -0.014313
     15          6           0       -1.042435   -0.744972    0.014140
     16          6           0       -2.219640   -0.472482    0.016461
     17          6           0       -3.604810   -0.116490    0.005247
     18          6           0       -4.288172    0.080970    1.211414
     19          6           0       -4.277646    0.046965   -1.211868
     20          6           0       -5.628845    0.439910    1.195095
     21          1           0       -3.764278   -0.046533    2.151764
     22          6           0       -5.618409    0.405910   -1.217342
     23          1           0       -3.745537   -0.106685   -2.143680
     24          6           0       -6.294424    0.603075   -0.016565
     25          1           0       -6.155041    0.593629    2.130444
     26          1           0       -6.136393    0.533295   -2.161179
     27          1           0       -7.341700    0.884305   -0.025066
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.6764810           0.1459692           0.1253487
 Basis read from rwf:  (5D, 7F)
 There are   512 symmetry adapted cartesian basis functions of A   symmetry.
 There are   490 symmetry adapted basis functions of A   symmetry.
   490 basis functions,   777 primitive gaussians,   512 cartesian basis functions
    84 alpha electrons       84 beta electrons
       nuclear repulsion energy      1774.9442597937 Hartrees.
 NAtoms=   27 NActive=   27 NUniq=   27 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 =     1774.9290937998 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   27.
                        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 =     1774.9258181447 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   490 RedAO= T EigKep=  1.62D-06  NBF=   490
 NBsUse=   487 1.00D-06 EigRej=  6.77D-07 NBFU=   487
 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    0.001005    0.000443   -0.000676 Ang=   0.15 deg.
 ExpMin= 4.38D-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=    19845552.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2568.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.15D-15 for   1298    924.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2568.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.69D-15 for   1638    759.
 Error on total polarization charges =  0.05156
 SCF Done:  E(RwB97XD) =  -7646.96566026     A.U. after   13 cycles
            NFock= 13  Conv=0.26D-08     -V/T= 2.0005
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -2.06
 (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           0.000233033    0.000003655   -0.000000257
      2        6          -0.000170415   -0.000044611    0.000001078
      3        6           0.000097546    0.000263697   -0.000004936
      4        6           0.000069114   -0.000213880   -0.000053526
      5        6          -0.000368464   -0.000167340   -0.000028333
      6        6           0.000020336    0.000173781    0.000023945
      7        1          -0.000002691    0.000034888   -0.000006910
      8        1          -0.000027157    0.000033827    0.000000456
      9        1           0.000031962   -0.000066821   -0.000003790
     10        1           0.000029393   -0.000042865   -0.000008150
     11       53          -0.000300848   -0.000000167    0.000045697
     12        6           0.000839320    0.000475533    0.000281214
     13        8           0.000046756   -0.000211275   -0.000067360
     14        8          -0.000424212   -0.000091290   -0.000118838
     15        6           0.000063932    0.000015590    0.000181532
     16        6          -0.000116930   -0.000096498   -0.000651516
     17        6           0.000029527    0.000037151    0.000430989
     18        6          -0.000137907    0.000030428   -0.000048527
     19        6          -0.000004943   -0.000000015   -0.000031675
     20        6           0.000007989   -0.000020003    0.000024984
     21        1           0.000024859   -0.000004460    0.000002710
     22        6           0.000059675   -0.000029475    0.000008657
     23        1           0.000026082   -0.000008082   -0.000000342
     24        6          -0.000019678   -0.000024642    0.000020513
     25        1          -0.000007583   -0.000017540    0.000001751
     26        1          -0.000001361   -0.000025786    0.000000567
     27        1           0.000002667   -0.000003801    0.000000066
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000839320 RMS     0.000175209

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000796003 RMS     0.000177008
 Search for a local minimum.
 Step number  10 out of a maximum of  162
 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    2    1    3    5    4
                                                      7    6    8    9   10
 DE= -4.49D-06 DEPred=-1.35D-05 R= 3.33D-01
 Trust test= 3.33D-01 RLast= 2.74D-02 DXMaxT set to 1.07D-01
 ITU=  0  1  1 -1  1 -1  0  0 -1  0
     Eigenvalues ---    0.00230   0.00496   0.01505   0.01546   0.01876
     Eigenvalues ---    0.01975   0.02119   0.02170   0.02179   0.02196
     Eigenvalues ---    0.02203   0.02212   0.02215   0.02217   0.02222
     Eigenvalues ---    0.02232   0.02236   0.02236   0.02249   0.02272
     Eigenvalues ---    0.02425   0.04082   0.06516   0.07232   0.08833
     Eigenvalues ---    0.12906   0.13040   0.15125   0.15993   0.15997
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16049   0.16407   0.21999   0.22036   0.22043
     Eigenvalues ---    0.22373   0.22905   0.23649   0.24575   0.25221
     Eigenvalues ---    0.25904   0.26372   0.30407   0.35301   0.35519
     Eigenvalues ---    0.35543   0.35545   0.35546   0.35553   0.35558
     Eigenvalues ---    0.35574   0.35597   0.36875   0.40653   0.41291
     Eigenvalues ---    0.42218   0.42740   0.43333   0.46155   0.46207
     Eigenvalues ---    0.46735   0.47235   0.47333   0.47748   0.47919
     Eigenvalues ---    0.48608   0.55319   0.86328   1.00411   1.37416
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    10    9    8
 RFO step:  Lambda=-1.74781676D-05.
 DidBck=T Rises=F RFO-DIIS coefs:    0.41014    0.30220    0.28766
 Iteration  1 RMS(Cart)=  0.01727929 RMS(Int)=  0.00003368
 Iteration  2 RMS(Cart)=  0.00009742 RMS(Int)=  0.00000011
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000011
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62978  -0.00025  -0.00005  -0.00026  -0.00031   2.62947
    R2        2.62939   0.00003  -0.00014   0.00016   0.00002   2.62941
    R3        2.04837   0.00002   0.00001   0.00003   0.00004   2.04841
    R4        2.62273  -0.00007  -0.00005  -0.00006  -0.00011   2.62262
    R5        2.04822   0.00002  -0.00000   0.00004   0.00004   2.04826
    R6        2.63309   0.00021  -0.00001   0.00036   0.00036   2.63345
    R7        2.04776   0.00003   0.00001   0.00004   0.00005   2.04781
    R8        2.61947   0.00073  -0.00003   0.00066   0.00062   2.62009
    R9        2.86201   0.00015  -0.00011   0.00027   0.00016   2.86217
   R10        2.61298   0.00011   0.00025  -0.00008   0.00017   2.61315
   R11        4.03475   0.00018   0.00031  -0.00038  -0.00006   4.03469
   R12        2.04624  -0.00003   0.00006  -0.00003   0.00003   2.04627
   R13        3.87829   0.00007   0.00120  -0.00089   0.00031   3.87860
   R14        2.42299   0.00017   0.00075  -0.00020   0.00055   2.42353
   R15        2.31513  -0.00043  -0.00034  -0.00018  -0.00052   2.31461
   R16        2.28342   0.00013   0.00014   0.00001   0.00015   2.28357
   R17        2.70274   0.00004  -0.00008   0.00015   0.00006   2.70280
   R18        2.64616   0.00004  -0.00004   0.00009   0.00004   2.64621
   R19        2.64615  -0.00002  -0.00006   0.00008   0.00002   2.64618
   R20        2.62292  -0.00002  -0.00009   0.00003  -0.00005   2.62286
   R21        2.04840   0.00001  -0.00001   0.00004   0.00003   2.04843
   R22        2.62292  -0.00003  -0.00009   0.00003  -0.00006   2.62286
   R23        2.04843   0.00001  -0.00003   0.00005   0.00002   2.04846
   R24        2.63055  -0.00001  -0.00006   0.00007   0.00001   2.63056
   R25        2.04875   0.00000  -0.00003   0.00003  -0.00000   2.04875
   R26        2.63055   0.00003  -0.00004   0.00007   0.00003   2.63058
   R27        2.04873  -0.00000  -0.00002   0.00002  -0.00000   2.04873
   R28        2.04924  -0.00000  -0.00002   0.00002   0.00000   2.04924
    A1        2.10334   0.00010  -0.00009   0.00030   0.00021   2.10355
    A2        2.10048  -0.00007   0.00002  -0.00024  -0.00022   2.10026
    A3        2.07937  -0.00003   0.00007  -0.00006   0.00001   2.07938
    A4        2.09682   0.00002  -0.00004   0.00003  -0.00001   2.09680
    A5        2.09351  -0.00004  -0.00014  -0.00006  -0.00020   2.09330
    A6        2.09286   0.00002   0.00019   0.00003   0.00022   2.09308
    A7        2.10345   0.00011   0.00006  -0.00007  -0.00001   2.10344
    A8        2.11234   0.00003   0.00058   0.00017   0.00075   2.11309
    A9        2.06740  -0.00014  -0.00064  -0.00010  -0.00074   2.06666
   A10        2.05428  -0.00009   0.00018  -0.00006   0.00012   2.05440
   A11        2.12096  -0.00070  -0.00059  -0.00028  -0.00087   2.12009
   A12        2.10794   0.00080   0.00041   0.00034   0.00075   2.10869
   A13        2.15267  -0.00031  -0.00043  -0.00005  -0.00049   2.15218
   A14        2.00213   0.00056   0.00072  -0.00045   0.00027   2.00240
   A15        2.12839  -0.00025  -0.00028   0.00050   0.00022   2.12860
   A16        2.05581   0.00017   0.00033  -0.00015   0.00019   2.05599
   A17        2.10194  -0.00003   0.00011   0.00024   0.00036   2.10229
   A18        2.12544  -0.00013  -0.00045  -0.00010  -0.00054   2.12490
   A19        1.61962   0.00063   0.00066   0.00072   0.00138   1.62099
   A20        1.98743   0.00019  -0.00022  -0.00010  -0.00033   1.98710
   A21        2.09627  -0.00002  -0.00019   0.00062   0.00043   2.09670
   A22        2.19949  -0.00017   0.00041  -0.00052  -0.00011   2.19938
   A23        2.09553   0.00016   0.00011   0.00007   0.00018   2.09571
   A24        2.09582  -0.00014  -0.00006  -0.00001  -0.00007   2.09575
   A25        2.09179  -0.00002  -0.00004  -0.00006  -0.00010   2.09170
   A26        2.09176   0.00004   0.00005   0.00004   0.00009   2.09185
   A27        2.08840  -0.00004  -0.00010  -0.00007  -0.00017   2.08823
   A28        2.10303   0.00000   0.00005   0.00003   0.00008   2.10311
   A29        2.09182  -0.00001  -0.00000   0.00004   0.00004   2.09186
   A30        2.08835  -0.00002  -0.00007  -0.00007  -0.00014   2.08821
   A31        2.10302   0.00003   0.00007   0.00003   0.00011   2.10312
   A32        2.09715  -0.00003  -0.00003  -0.00000  -0.00003   2.09712
   A33        2.08901   0.00002   0.00003   0.00000   0.00003   2.08904
   A34        2.09702   0.00001  -0.00000   0.00000  -0.00000   2.09702
   A35        2.09710   0.00003   0.00003  -0.00000   0.00002   2.09712
   A36        2.08903  -0.00001  -0.00000   0.00000  -0.00000   2.08903
   A37        2.09706  -0.00001  -0.00002   0.00000  -0.00002   2.09704
   A38        2.09675  -0.00001  -0.00001  -0.00001  -0.00002   2.09673
   A39        2.09322   0.00000   0.00000   0.00001   0.00001   2.09323
   A40        2.09321   0.00000   0.00001   0.00000   0.00001   2.09322
   A41        3.19622   0.00030   0.01188  -0.00102   0.01086   3.20708
   A42        3.11747   0.00005  -0.00093   0.00012  -0.00081   3.11666
   A43        3.13979   0.00027   0.00169  -0.00008   0.00161   3.14141
   A44        3.13133   0.00078   0.00871   0.00203   0.01073   3.14206
    D1        0.00003  -0.00000  -0.00005  -0.00004  -0.00009  -0.00006
    D2       -3.14151  -0.00000  -0.00007  -0.00001  -0.00009   3.14159
    D3        3.14146   0.00000  -0.00004   0.00013   0.00008   3.14154
    D4       -0.00008   0.00000  -0.00007   0.00015   0.00009   0.00000
    D5       -0.00004  -0.00000   0.00001   0.00002   0.00004  -0.00000
    D6        3.14130   0.00001   0.00010   0.00023   0.00033  -3.14156
    D7       -3.14146  -0.00001   0.00001  -0.00015  -0.00014   3.14159
    D8       -0.00013   0.00001   0.00010   0.00006   0.00016   0.00003
    D9        0.00003  -0.00000  -0.00001  -0.00003  -0.00004  -0.00001
   D10       -3.14148   0.00000  -0.00007   0.00010   0.00002  -3.14146
   D11        3.14156  -0.00000   0.00001  -0.00005  -0.00004   3.14152
   D12        0.00005   0.00000  -0.00005   0.00007   0.00002   0.00007
   D13       -0.00007   0.00001   0.00010   0.00011   0.00021   0.00014
   D14       -3.14143   0.00001  -0.00005   0.00007   0.00001  -3.14142
   D15        3.14144   0.00001   0.00016  -0.00001   0.00015   3.14159
   D16        0.00008   0.00000   0.00000  -0.00005  -0.00005   0.00004
   D17        0.00007  -0.00001  -0.00013  -0.00014  -0.00027  -0.00021
   D18       -3.14079  -0.00002  -0.00042  -0.00037  -0.00079  -3.14158
   D19        3.14143  -0.00001   0.00002  -0.00010  -0.00008   3.14135
   D20        0.00057  -0.00002  -0.00027  -0.00033  -0.00059  -0.00002
   D21       -3.14129   0.00008   0.00039  -0.00237  -0.00198   3.13992
   D22        0.00210  -0.00012  -0.00064  -0.00298  -0.00362  -0.00152
   D23        0.00055   0.00007   0.00023  -0.00242  -0.00218  -0.00163
   D24       -3.13925  -0.00012  -0.00079  -0.00303  -0.00382   3.14012
   D25       -0.00001   0.00001   0.00008   0.00007   0.00015   0.00014
   D26       -3.14134  -0.00000  -0.00001  -0.00014  -0.00015  -3.14149
   D27        3.14079   0.00001   0.00038   0.00032   0.00070   3.14149
   D28       -0.00054   0.00000   0.00030   0.00011   0.00041  -0.00014
   D29       -3.14036  -0.00002  -0.00007   0.00027   0.00021  -3.14016
   D30        0.00196  -0.00003  -0.00035   0.00005  -0.00030   0.00166
   D31       -1.56010  -0.00010  -0.00488   0.00037  -0.00451  -1.56461
   D32        1.57979   0.00009   0.00180   0.00045   0.00225   1.58203
   D33        3.12994   0.00002   0.00122   0.00085   0.00207   3.13201
   D34       -0.01000   0.00001   0.00137   0.00034   0.00171  -0.00829
   D35       -0.00179   0.00002  -0.00010   0.00035   0.00025  -0.00154
   D36        3.14145   0.00001   0.00005  -0.00015  -0.00011   3.14135
   D37       -3.13007  -0.00002  -0.00120  -0.00086  -0.00206  -3.13212
   D38        0.00985  -0.00001  -0.00128  -0.00039  -0.00167   0.00818
   D39        0.00166  -0.00002   0.00013  -0.00036  -0.00024   0.00143
   D40        3.14158  -0.00001   0.00005   0.00010   0.00015  -3.14145
   D41        0.00053  -0.00001   0.00011  -0.00018  -0.00007   0.00046
   D42       -3.13996  -0.00001   0.00006  -0.00037  -0.00031  -3.14027
   D43        3.14046   0.00000  -0.00005   0.00033   0.00029   3.14075
   D44       -0.00003   0.00000  -0.00009   0.00014   0.00005   0.00003
   D45       -0.00028   0.00001  -0.00015   0.00019   0.00004  -0.00023
   D46        3.13991   0.00001   0.00001   0.00035   0.00036   3.14027
   D47       -3.14018  -0.00001  -0.00007  -0.00027  -0.00035  -3.14053
   D48        0.00000   0.00000   0.00009  -0.00011  -0.00003  -0.00003
   D49        0.00086  -0.00000  -0.00013   0.00001  -0.00012   0.00074
   D50       -3.14078   0.00000  -0.00024   0.00021  -0.00003  -3.14081
   D51        3.14134  -0.00000  -0.00009   0.00020   0.00012   3.14146
   D52       -0.00030   0.00001  -0.00020   0.00041   0.00021  -0.00009
   D53       -0.00099   0.00000   0.00015  -0.00001   0.00014  -0.00085
   D54        3.14065  -0.00000   0.00026  -0.00022   0.00004   3.14070
   D55       -3.14117  -0.00000  -0.00001  -0.00017  -0.00018  -3.14135
   D56        0.00048  -0.00001   0.00010  -0.00038  -0.00028   0.00020
         Item               Value     Threshold  Converged?
 Maximum Force            0.000796     0.000450     NO 
 RMS     Force            0.000177     0.000300     YES
 Maximum Displacement     0.047471     0.001800     NO 
 RMS     Displacement     0.017264     0.001200     NO 
 Predicted change in Energy=-8.673439D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.351362    3.029708    0.009408
      2          6           0        2.733884    3.187126    0.008211
      3          6           0        3.561997    2.073451    0.003075
      4          6           0        3.020890    0.789238   -0.000915
      5          6           0        1.639384    0.671757    0.000270
      6          6           0        0.784780    1.758869    0.005415
      7          1           0        0.701557    3.897312    0.013466
      8          1           0        3.165076    4.181554    0.011350
      9          1           0        4.640545    2.178497    0.002199
     10          1           0       -0.291258    1.637716    0.006321
     11         53           0        0.913749   -1.336205   -0.006076
     12          6           0        3.904277   -0.441043   -0.006321
     13          8           0        3.253990   -1.546429   -0.007584
     14          8           0        5.123378   -0.322634   -0.008880
     15          6           0       -1.049111   -0.736372   -0.004591
     16          6           0       -2.225400   -0.459597   -0.004204
     17          6           0       -3.609040   -0.097401   -0.002980
     18          6           0       -4.283940    0.091416    1.209346
     19          6           0       -4.289458    0.078664   -1.214121
     20          6           0       -5.623698    0.453993    1.205088
     21          1           0       -3.754149   -0.045958    2.145009
     22          6           0       -5.629227    0.441167   -1.207575
     23          1           0       -3.763886   -0.068468   -2.150697
     24          6           0       -6.296833    0.629477   -0.000669
     25          1           0       -6.143345    0.600703    2.145211
     26          1           0       -6.153139    0.577981   -2.146809
     27          1           0       -7.343392    0.913490    0.000218
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.391456   0.000000
     3  C    2.408604   1.387830   0.000000
     4  C    2.794125   2.415020   1.393562   0.000000
     5  C    2.375495   2.743188   2.379326   1.386492   0.000000
     6  C    1.391424   2.416388   2.794977   2.437295   1.382819
     7  H    1.083974   2.152846   3.392447   3.878097   3.359152
     8  H    2.148561   1.083892   2.145161   3.395401   3.827080
     9  H    3.397549   2.157018   1.083652   2.133854   3.358160
    10  H    2.153102   3.398847   3.877814   3.419106   2.158817
    11  I    4.387818   4.875821   4.317297   2.992921   2.135064
    12  C    4.308565   3.812302   2.537700   1.514594   2.523510
    13  O    4.955937   4.762069   3.632975   2.347280   2.743603
    14  O    5.046448   4.245985   2.859943   2.378399   3.623135
    15  C    4.466075   5.450235   5.399766   4.346540   3.034939
    16  C    4.996865   6.155749   6.317463   5.392880   4.026976
    17  C    5.863834   7.142894   7.492423   6.688954   5.304486
    18  C    6.467615   7.763762   8.181826   7.437219   6.073255
    19  C    6.482634   7.777145   8.191831   7.444325   6.080927
    20  C    7.530964   8.874216   9.404492   8.734742   7.365553
    21  H    6.331410   7.557335   7.912380   7.155676   5.848523
    22  C    7.543886   8.885947   9.413215   8.740807   7.371891
    23  H    6.358499   7.581609   7.930643   7.168710   5.862586
    24  C    8.015990   9.385920   9.964015   9.319092   7.936330
    25  H    8.162864   9.490076  10.047456   9.414063   8.073208
    26  H    8.183995   9.509518  10.061923   9.424027   8.083450
    27  H    8.948587  10.330584  10.966905  10.365026   8.986028
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.140077   0.000000
     8  H    3.396358   2.479864   0.000000
     9  H    3.878533   4.297683   2.487836   0.000000
    10  H    1.082837   2.468098   4.291547   4.961364   0.000000
    11  I    3.097782   5.237854   5.959400   5.122715   3.208801
    12  C    3.817199   5.392507   4.681360   2.721057   4.682297
    13  O    4.125792   6.012460   5.728704   3.974632   4.765265
    14  O    4.812098   6.112360   4.911524   2.547333   5.758601
    15  C    3.096690   4.953402   6.476544   6.392862   2.492139
    16  C    3.739368   5.248814   7.113210   7.355323   2.853023
    17  C    4.769850   5.877011   8.012385   8.557768   3.744115
    18  C    5.470080   6.385152   8.582090   9.244433   4.447452
    19  C    5.482541   6.403068   8.596835   9.253847   4.461584
    20  C    6.649098   7.299676   9.620929  10.477382   5.592241
    21  H    5.332649   6.320299   8.384512   8.944871   4.404585
    22  C    6.659368   7.315375   9.634108  10.485709   5.603498
    23  H    5.355217   6.352259   8.411162   8.962046   4.429778
    24  C    7.171110   7.723756  10.106687  11.046524   6.089625
    25  H    7.342955   7.890795  10.199145  11.107394   6.316421
    26  H    7.359435   7.916540  10.221180  11.121308   6.334087
    27  H    8.172018   8.580476  11.004920  12.050518   7.089227
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.121629   0.000000
    13  O    2.349664   1.282479   0.000000
    14  O    4.329932   1.224841   2.234343   0.000000
    15  C    2.052467   4.962184   4.378684   6.186341   0.000000
    16  C    3.259249   6.129705   5.586137   7.350056   1.208412
    17  C    4.689378   7.521172   7.014334   8.735324   2.638470
    18  C    5.525516   8.295074   7.809215   9.494901   3.552885
    19  C    5.525812   8.298564   7.810267   9.498165   3.553463
    20  C    6.885487   9.646289   9.180718  10.843270   4.879256
    21  H    5.299168   7.964659   7.483253   9.139271   3.523448
    22  C    6.885724   9.649301   9.181615  10.846141   4.879676
    23  H    5.299701   7.971065   7.485177   9.145241   3.524467
    24  C    7.473716  10.257128   9.795551  11.459834   5.422559
    25  H    7.627727  10.328069   9.876973  11.507897   5.688641
    26  H    7.628090  10.333039   9.878434  11.512675   5.689264
    27  H    8.558128  11.328939  10.879143  12.527906   6.506922
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.430261   0.000000
    18  C    2.452327   1.400313   0.000000
    19  C    2.452338   1.400296   2.423507   0.000000
    20  C    3.720949   2.412946   1.387959   2.788125   0.000000
    21  H    2.669699   2.153500   1.083982   3.403798   2.151422
    22  C    3.720957   2.412936   2.788123   1.387960   2.412703
    23  H    2.669710   2.153486   3.403807   1.083996   3.872099
    24  C    4.214578   2.784347   2.409436   2.409443   1.392033
    25  H    4.592876   3.394816   2.143036   3.872277   1.084153
    26  H    4.592870   3.394788   3.872264   2.143019   3.395717
    27  H    5.298984   3.868759   3.390876   3.390880   2.149465
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.872083   0.000000
    23  H    4.295776   2.151443   0.000000
    24  C    3.394907   1.392041   3.394933   0.000000
    25  H    2.475162   3.395723   4.956252   2.151554   0.000000
    26  H    4.956224   1.084141   2.475165   2.151562   4.292091
    27  H    4.289911   2.149468   4.289934   1.084412   2.477689
                   26         27
    26  H    0.000000
    27  H    2.477699   0.000000
 Stoichiometry    C15H9IO2
 Framework group  C1[X(C15H9IO2)]
 Deg. of freedom    75
 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        1.324264    3.058740   -0.003152
      2          6           0        2.705482    3.227216   -0.005077
      3          6           0        3.542485    2.120195   -0.004634
      4          6           0        3.011679    0.831687   -0.002251
      5          6           0        1.631158    0.703155   -0.000536
      6          6           0        0.767877    1.783401   -0.000839
      7          1           0        0.667533    3.921123   -0.003441
      8          1           0        3.128697    4.225068   -0.006873
      9          1           0        4.620158    2.233869   -0.005990
     10          1           0       -0.307157    1.653642    0.000626
     11         53           0        0.921625   -1.310560    0.003089
     12          6           0        3.904889   -0.391493   -0.001494
     13          8           0        3.263474   -1.502043    0.002721
     14          8           0        5.123003   -0.263340   -0.004593
     15          6           0       -1.045976   -0.726463    0.001507
     16          6           0       -2.224443   -0.459118    0.000468
     17          6           0       -3.610939   -0.108011   -0.000167
     18          6           0       -4.287426    0.081430    1.211176
     19          6           0       -4.292648    0.056567   -1.212198
     20          6           0       -5.630044    0.433242    1.205058
     21          1           0       -3.756627   -0.047036    2.147533
     22          6           0       -5.635277    0.408359   -1.207510
     23          1           0       -3.765839   -0.091014   -2.148008
     24          6           0       -6.304466    0.597324   -0.001585
     25          1           0       -6.150924    0.580466    2.144418
     26          1           0       -6.160192    0.536294   -2.147436
     27          1           0       -7.353265    0.872949   -0.002154
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.6789212           0.1454924           0.1250790
 Basis read from rwf:  (5D, 7F)
 There are   512 symmetry adapted cartesian basis functions of A   symmetry.
 There are   490 symmetry adapted basis functions of A   symmetry.
   490 basis functions,   777 primitive gaussians,   512 cartesian basis functions
    84 alpha electrons       84 beta electrons
       nuclear repulsion energy      1774.2068555694 Hartrees.
 NAtoms=   27 NActive=   27 NUniq=   27 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 =     1774.1917074290 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   27.
                        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 =     1774.1884265791 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   490 RedAO= T EigKep=  1.61D-06  NBF=   490
 NBsUse=   487 1.00D-06 EigRej=  6.65D-07 NBFU=   487
 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   -0.000500   -0.000188    0.001155 Ang=  -0.15 deg.
 ExpMin= 4.38D-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=    19891875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2571.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.96D-15 for   2554   2455.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2571.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.24D-15 for   2569   2375.
 Error on total polarization charges =  0.05155
 SCF Done:  E(RwB97XD) =  -7646.96566384     A.U. after   13 cycles
            NFock= 13  Conv=0.30D-08     -V/T= 2.0005
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -2.06
 (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           0.000063353    0.000017542   -0.000003470
      2        6          -0.000065745    0.000011224    0.000004255
      3        6           0.000017060    0.000024618    0.000003866
      4        6           0.000029255   -0.000056992   -0.000012013
      5        6          -0.000077978    0.000021401   -0.000003612
      6        6           0.000017827   -0.000008406   -0.000008882
      7        1          -0.000010939    0.000008640    0.000001238
      8        1          -0.000014854    0.000015594    0.000000238
      9        1          -0.000000841   -0.000007838   -0.000004857
     10        1          -0.000005365   -0.000011931   -0.000001302
     11       53          -0.000051152   -0.000007357    0.000008332
     12        6           0.000189547    0.000051447    0.000017850
     13        8          -0.000059969    0.000018178   -0.000020702
     14        8          -0.000072347    0.000044065    0.000008828
     15        6           0.000017529   -0.000017419   -0.000004730
     16        6           0.000010382    0.000012029    0.000031759
     17        6           0.000004786   -0.000010013   -0.000019527
     18        6          -0.000009408   -0.000013242    0.000003884
     19        6          -0.000015102   -0.000012747    0.000001450
     20        6           0.000011674   -0.000008702   -0.000000153
     21        1           0.000006612   -0.000002107    0.000001259
     22        6           0.000008722   -0.000009149   -0.000004014
     23        1           0.000006825   -0.000003084   -0.000000829
     24        6          -0.000002307   -0.000015235    0.000000381
     25        1           0.000001257   -0.000012014    0.000000281
     26        1           0.000000791   -0.000013574    0.000000458
     27        1           0.000000387   -0.000014929    0.000000012
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000189547 RMS     0.000031328

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000092271 RMS     0.000022972
 Search for a local minimum.
 Step number  11 out of a maximum of  162
 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    2    1    3    5    4
                                                      7    6    8    9   10
                                                     11
 DE= -3.57D-06 DEPred=-8.67D-06 R= 4.12D-01
 Trust test= 4.12D-01 RLast= 1.80D-02 DXMaxT set to 1.07D-01
 ITU=  0  0  1  1 -1  1 -1  0  0 -1  0
     Eigenvalues ---    0.00230   0.00563   0.01506   0.01602   0.01889
     Eigenvalues ---    0.02001   0.02123   0.02170   0.02180   0.02198
     Eigenvalues ---    0.02206   0.02212   0.02215   0.02218   0.02223
     Eigenvalues ---    0.02232   0.02236   0.02238   0.02253   0.02272
     Eigenvalues ---    0.02613   0.04103   0.06681   0.07847   0.09021
     Eigenvalues ---    0.12867   0.13068   0.15319   0.15968   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16004
     Eigenvalues ---    0.16049   0.16174   0.21987   0.22002   0.22046
     Eigenvalues ---    0.22328   0.22814   0.23619   0.24599   0.25500
     Eigenvalues ---    0.25729   0.27076   0.30544   0.35147   0.35518
     Eigenvalues ---    0.35539   0.35545   0.35546   0.35552   0.35555
     Eigenvalues ---    0.35574   0.35584   0.36686   0.39172   0.41155
     Eigenvalues ---    0.42212   0.42740   0.43352   0.46138   0.46208
     Eigenvalues ---    0.46719   0.47221   0.47334   0.47508   0.47922
     Eigenvalues ---    0.48574   0.55356   0.85672   1.00504   1.53027
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    11   10    9    8
 RFO step:  Lambda=-4.83817422D-07.
 DidBck=T Rises=F RFO-DIIS coefs:    0.45404    0.20665    0.21795    0.12136
 Iteration  1 RMS(Cart)=  0.00139467 RMS(Int)=  0.00000111
 Iteration  2 RMS(Cart)=  0.00000135 RMS(Int)=  0.00000007
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000007
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62947  -0.00006   0.00015  -0.00026  -0.00010   2.62937
    R2        2.62941   0.00002  -0.00009   0.00013   0.00004   2.62945
    R3        2.04841   0.00001  -0.00002   0.00003   0.00001   2.04843
    R4        2.62262   0.00001   0.00004  -0.00002   0.00002   2.62264
    R5        2.04826   0.00000  -0.00003   0.00003   0.00001   2.04827
    R6        2.63345   0.00001  -0.00021   0.00024   0.00003   2.63348
    R7        2.04781   0.00000  -0.00003   0.00003   0.00001   2.04781
    R8        2.62009   0.00009  -0.00038   0.00049   0.00011   2.62020
    R9        2.86217  -0.00004  -0.00015   0.00007  -0.00008   2.86209
   R10        2.61315  -0.00002   0.00003  -0.00007  -0.00004   2.61311
   R11        4.03469   0.00003   0.00019  -0.00001   0.00018   4.03487
   R12        2.04627   0.00000   0.00001  -0.00001   0.00001   2.04627
   R13        3.87860  -0.00002   0.00045  -0.00059  -0.00014   3.87846
   R14        2.42353   0.00003   0.00008  -0.00002   0.00006   2.42360
   R15        2.31461  -0.00007   0.00011  -0.00022  -0.00011   2.31451
   R16        2.28357  -0.00001  -0.00002   0.00002   0.00000   2.28357
   R17        2.70280  -0.00000  -0.00008   0.00009   0.00001   2.70281
   R18        2.64621   0.00000  -0.00004   0.00004  -0.00000   2.64621
   R19        2.64618   0.00000  -0.00005   0.00005   0.00000   2.64618
   R20        2.62286  -0.00001  -0.00001  -0.00000  -0.00002   2.62284
   R21        2.04843   0.00000  -0.00002   0.00003   0.00001   2.04843
   R22        2.62286  -0.00001  -0.00001  -0.00000  -0.00001   2.62285
   R23        2.04846   0.00000  -0.00003   0.00003   0.00001   2.04846
   R24        2.63056   0.00000  -0.00004   0.00004   0.00000   2.63056
   R25        2.04875  -0.00000  -0.00001   0.00001  -0.00000   2.04875
   R26        2.63058   0.00000  -0.00004   0.00004   0.00000   2.63058
   R27        2.04873  -0.00000  -0.00001   0.00001  -0.00000   2.04873
   R28        2.04924  -0.00000  -0.00001   0.00001  -0.00000   2.04924
    A1        2.10355   0.00001  -0.00017   0.00021   0.00004   2.10359
    A2        2.10026  -0.00001   0.00014  -0.00017  -0.00003   2.10023
    A3        2.07938  -0.00001   0.00003  -0.00004  -0.00001   2.07937
    A4        2.09680  -0.00000  -0.00001  -0.00001  -0.00002   2.09678
    A5        2.09330  -0.00001   0.00004  -0.00007  -0.00003   2.09327
    A6        2.09308   0.00001  -0.00003   0.00008   0.00005   2.09313
    A7        2.10344   0.00001   0.00004  -0.00003   0.00001   2.10344
    A8        2.11309   0.00002  -0.00012   0.00022   0.00010   2.11319
    A9        2.06666  -0.00003   0.00008  -0.00019  -0.00011   2.06655
   A10        2.05440  -0.00001   0.00002  -0.00001   0.00002   2.05442
   A11        2.12009  -0.00008   0.00019  -0.00036  -0.00017   2.11992
   A12        2.10869   0.00009  -0.00021   0.00037   0.00015   2.10884
   A13        2.15218  -0.00003   0.00006  -0.00013  -0.00008   2.15211
   A14        2.00240   0.00009   0.00022  -0.00017   0.00005   2.00245
   A15        2.12860  -0.00005  -0.00028   0.00031   0.00002   2.12863
   A16        2.05599   0.00002   0.00006  -0.00003   0.00004   2.05603
   A17        2.10229   0.00000  -0.00014   0.00020   0.00006   2.10235
   A18        2.12490  -0.00002   0.00008  -0.00017  -0.00009   2.12481
   A19        1.62099  -0.00003  -0.00049   0.00056   0.00007   1.62106
   A20        1.98710  -0.00007   0.00006  -0.00030  -0.00024   1.98686
   A21        2.09670  -0.00001  -0.00034   0.00038   0.00004   2.09674
   A22        2.19938   0.00008   0.00029  -0.00008   0.00021   2.19959
   A23        2.09571  -0.00001  -0.00003   0.00001  -0.00001   2.09570
   A24        2.09575   0.00001  -0.00001   0.00003   0.00002   2.09577
   A25        2.09170   0.00000   0.00004  -0.00004  -0.00001   2.09169
   A26        2.09185  -0.00000  -0.00002   0.00002   0.00000   2.09185
   A27        2.08823  -0.00000   0.00004  -0.00006  -0.00002   2.08821
   A28        2.10311   0.00000  -0.00002   0.00004   0.00002   2.10312
   A29        2.09186   0.00000  -0.00003   0.00003   0.00001   2.09186
   A30        2.08821  -0.00000   0.00005  -0.00007  -0.00002   2.08819
   A31        2.10312   0.00000  -0.00002   0.00003   0.00001   2.10313
   A32        2.09712   0.00000  -0.00000   0.00000   0.00000   2.09712
   A33        2.08904  -0.00000  -0.00000  -0.00000  -0.00000   2.08904
   A34        2.09702   0.00000   0.00000  -0.00000   0.00000   2.09703
   A35        2.09712  -0.00000   0.00000  -0.00001  -0.00000   2.09711
   A36        2.08903   0.00000  -0.00000   0.00001   0.00000   2.08903
   A37        2.09704   0.00000  -0.00000   0.00000   0.00000   2.09704
   A38        2.09673   0.00000   0.00001  -0.00001  -0.00000   2.09673
   A39        2.09323  -0.00000  -0.00000   0.00000  -0.00000   2.09323
   A40        2.09322  -0.00000  -0.00000   0.00000   0.00000   2.09322
   A41        3.20708  -0.00003  -0.00006  -0.00033  -0.00039   3.20669
   A42        3.11666   0.00001  -0.00013   0.00029   0.00016   3.11682
   A43        3.14141  -0.00000   0.00015  -0.00004   0.00010   3.14151
   A44        3.14206  -0.00003  -0.00004  -0.00036  -0.00040   3.14166
    D1       -0.00006   0.00000   0.00003   0.00006   0.00009   0.00003
    D2        3.14159   0.00000   0.00002   0.00004   0.00006  -3.14153
    D3        3.14154  -0.00000  -0.00008   0.00006  -0.00001   3.14153
    D4        0.00000  -0.00000  -0.00009   0.00005  -0.00004  -0.00004
    D5       -0.00000  -0.00000  -0.00002  -0.00002  -0.00003  -0.00004
    D6       -3.14156  -0.00001  -0.00016   0.00001  -0.00015   3.14148
    D7        3.14159   0.00000   0.00009  -0.00003   0.00006  -3.14154
    D8        0.00003  -0.00000  -0.00005   0.00000  -0.00005  -0.00002
    D9       -0.00001  -0.00000   0.00002  -0.00004  -0.00002  -0.00003
   D10       -3.14146  -0.00000  -0.00006  -0.00004  -0.00009  -3.14155
   D11        3.14152  -0.00000   0.00003  -0.00003   0.00001   3.14153
   D12        0.00007  -0.00000  -0.00004  -0.00002  -0.00006   0.00001
   D13        0.00014  -0.00000  -0.00008  -0.00002  -0.00010   0.00004
   D14       -3.14142   0.00000  -0.00003   0.00002  -0.00001  -3.14142
   D15        3.14159  -0.00000  -0.00001  -0.00002  -0.00002   3.14157
   D16        0.00004   0.00000   0.00004   0.00002   0.00006   0.00010
   D17       -0.00021   0.00001   0.00010   0.00006   0.00015  -0.00005
   D18       -3.14158   0.00002   0.00029   0.00016   0.00045  -3.14113
   D19        3.14135   0.00000   0.00005   0.00002   0.00007   3.14142
   D20       -0.00002   0.00001   0.00024   0.00012   0.00036   0.00034
   D21        3.13992   0.00002   0.00153   0.00025   0.00178  -3.14148
   D22       -0.00152   0.00001   0.00197  -0.00030   0.00167   0.00015
   D23       -0.00163   0.00003   0.00158   0.00029   0.00188   0.00024
   D24        3.14012   0.00001   0.00202  -0.00026   0.00176  -3.14131
   D25        0.00014  -0.00000  -0.00005  -0.00004  -0.00009   0.00005
   D26       -3.14149   0.00000   0.00009  -0.00007   0.00002  -3.14147
   D27        3.14149  -0.00002  -0.00026  -0.00015  -0.00041   3.14109
   D28       -0.00014  -0.00001  -0.00012  -0.00018  -0.00029  -0.00043
   D29       -3.14016  -0.00002  -0.00044  -0.00124  -0.00168   3.14135
   D30        0.00166  -0.00001  -0.00025  -0.00114  -0.00139   0.00027
   D31       -1.56461   0.00000   0.00001   0.00014   0.00015  -1.56446
   D32        1.58203  -0.00000  -0.00048   0.00050   0.00002   1.58206
   D33        3.13201  -0.00000  -0.00056   0.00054  -0.00002   3.13200
   D34       -0.00829   0.00000  -0.00027   0.00034   0.00007  -0.00823
   D35       -0.00154  -0.00000  -0.00020   0.00024   0.00004  -0.00149
   D36        3.14135   0.00000   0.00009   0.00004   0.00013   3.14147
   D37       -3.13212   0.00000   0.00056  -0.00055   0.00001  -3.13211
   D38        0.00818  -0.00000   0.00030  -0.00037  -0.00007   0.00811
   D39        0.00143   0.00000   0.00020  -0.00025  -0.00005   0.00138
   D40       -3.14145  -0.00000  -0.00006  -0.00007  -0.00013  -3.14158
   D41        0.00046   0.00000   0.00010  -0.00009   0.00001   0.00047
   D42       -3.14027   0.00000   0.00021  -0.00020   0.00001  -3.14025
   D43        3.14075  -0.00000  -0.00019   0.00012  -0.00008   3.14067
   D44        0.00003  -0.00000  -0.00007   0.00001  -0.00007  -0.00004
   D45       -0.00023  -0.00000  -0.00010   0.00011   0.00001  -0.00023
   D46        3.14027  -0.00000  -0.00020   0.00020  -0.00001   3.14026
   D47       -3.14053   0.00000   0.00016  -0.00007   0.00009  -3.14044
   D48       -0.00003   0.00000   0.00006   0.00001   0.00008   0.00005
   D49        0.00074  -0.00000   0.00000  -0.00006  -0.00005   0.00069
   D50       -3.14081   0.00000  -0.00011   0.00016   0.00004  -3.14077
   D51        3.14146  -0.00000  -0.00011   0.00006  -0.00006   3.14140
   D52       -0.00009   0.00000  -0.00023   0.00027   0.00004  -0.00005
   D53       -0.00085   0.00000   0.00000   0.00005   0.00005  -0.00081
   D54        3.14070  -0.00000   0.00011  -0.00017  -0.00005   3.14065
   D55       -3.14135   0.00000   0.00010  -0.00004   0.00006  -3.14129
   D56        0.00020  -0.00000   0.00022  -0.00025  -0.00004   0.00016
         Item               Value     Threshold  Converged?
 Maximum Force            0.000092     0.000450     YES
 RMS     Force            0.000023     0.000300     YES
 Maximum Displacement     0.008317     0.001800     NO 
 RMS     Displacement     0.001395     0.001200     NO 
 Predicted change in Energy=-2.155353D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.351166    3.029547    0.007925
      2          6           0        2.733620    3.187090    0.008497
      3          6           0        3.561827    2.073467    0.004199
      4          6           0        3.020823    0.789199   -0.000683
      5          6           0        1.639269    0.671579   -0.001116
      6          6           0        0.784652    1.758657    0.003092
      7          1           0        0.701296    3.897115    0.011335
      8          1           0        3.164682    4.181576    0.012335
      9          1           0        4.640382    2.178484    0.004612
     10          1           0       -0.291376    1.637384    0.002757
     11         53           0        0.913701   -1.336508   -0.007845
     12          6           0        3.904499   -0.440829   -0.005212
     13          8           0        3.254202   -1.546240   -0.009564
     14          8           0        5.123521   -0.322172   -0.004479
     15          6           0       -1.049163   -0.736940   -0.005400
     16          6           0       -2.225378   -0.459851   -0.004328
     17          6           0       -3.608982   -0.097505   -0.002844
     18          6           0       -4.283663    0.091212    1.209618
     19          6           0       -4.289570    0.078876   -1.213844
     20          6           0       -5.623368    0.453950    1.205636
     21          1           0       -3.753699   -0.046296    2.145168
     22          6           0       -5.629288    0.441532   -1.207028
     23          1           0       -3.764120   -0.068063   -2.150523
     24          6           0       -6.296685    0.629690    0.000018
     25          1           0       -6.142835    0.600594    2.145868
     26          1           0       -6.153324    0.578596   -2.146155
     27          1           0       -7.343197    0.913870    0.001122
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.391402   0.000000
     3  C    2.408553   1.387841   0.000000
     4  C    2.794099   2.415046   1.393575   0.000000
     5  C    2.375520   2.743262   2.379400   1.386552   0.000000
     6  C    1.391447   2.416387   2.794962   2.437279   1.382797
     7  H    1.083982   2.152785   3.392401   3.878078   3.359171
     8  H    2.148495   1.083897   2.145207   3.395450   3.827158
     9  H    3.397538   2.157092   1.083656   2.133802   3.358195
    10  H    2.153158   3.398856   3.877802   3.419078   2.158746
    11  I    4.387944   4.875993   4.317481   2.993100   2.135160
    12  C    4.308502   3.812209   2.537556   1.514553   2.523634
    13  O    4.955772   4.761905   3.632781   2.347088   2.743502
    14  O    5.046270   4.245788   2.859728   2.378339   3.623198
    15  C    4.466339   5.450472   5.399973   4.346713   3.035064
    16  C    4.996770   6.155647   6.317398   5.392844   4.026865
    17  C    5.863586   7.142639   7.492241   6.688839   5.304304
    18  C    6.467548   7.763337   8.181325   7.436904   6.073206
    19  C    6.482058   7.776908   8.191853   7.444338   6.080554
    20  C    7.530759   8.873693   9.403940   8.734394   7.365427
    21  H    6.331529   7.556814   7.911641   7.155200   5.848588
    22  C    7.543253   8.885596   9.413123   8.740742   7.371504
    23  H    6.357691   7.581425   7.930856   7.168833   5.862051
    24  C    8.015547   9.385455   9.963673   9.318874   7.936065
    25  H    8.162761   9.489456  10.046720   9.413602   8.073149
    26  H    8.183189   9.509182  10.061949   9.424032   8.082967
    27  H    8.948077  10.330044  10.966505  10.364770   8.985734
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.140098   0.000000
     8  H    3.396346   2.479755   0.000000
     9  H    3.878520   4.297690   2.487997   0.000000
    10  H    1.082840   2.468169   4.291543   4.961354   0.000000
    11  I    3.097873   5.237966   5.959578   5.122839   3.208793
    12  C    3.817231   5.392451   4.681267   2.720739   4.682349
    13  O    4.125673   6.012310   5.728557   3.974326   4.765159
    14  O    4.812037   6.112177   4.911321   2.546917   5.758561
    15  C    3.096926   4.953671   6.476774   6.393022   2.492333
    16  C    3.739266   5.248697   7.113077   7.355240   2.852859
    17  C    4.769632   5.876708   8.012071   8.557581   3.743846
    18  C    5.470273   6.385186   8.581515   9.243772   4.448091
    19  C    5.481817   6.402246   8.596599   9.254028   4.460338
    20  C    6.649142   7.299528   9.620238  10.476691   5.592635
    21  H    5.333195   6.320658   8.383786   8.943837   4.405948
    22  C    6.658665   7.314489   9.633726  10.485762   5.602405
    23  H    5.354090   6.351080   8.411045   8.962547   4.427766
    24  C    7.170767   7.723208  10.106112  11.046186   6.089268
    25  H    7.343206   7.890844  10.198297  11.106417   6.317233
    26  H    7.358486   7.915375  10.220850  11.121580   6.332558
    27  H    8.171633   8.579844  11.004251  12.050122   7.088840
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.122038   0.000000
    13  O    2.349880   1.282513   0.000000
    14  O    4.330298   1.224784   2.234440   0.000000
    15  C    2.052394   4.962504   4.378805   6.186604   0.000000
    16  C    3.259196   6.129906   5.586239   7.350189   1.208413
    17  C    4.689330   7.521321   7.014426   8.735394   2.638477
    18  C    5.525685   8.294870   7.809421   9.494211   3.553040
    19  C    5.525556   8.299014   7.810236   9.498931   3.553327
    20  C    6.885604   9.646088   9.180889  10.842618   4.879363
    21  H    5.299503   7.964156   7.483540   9.137950   3.523698
    22  C    6.885504   9.649664   9.181588  10.846763   4.879575
    23  H    5.299248   7.971764   7.485022   9.146597   3.524194
    24  C    7.473664  10.257201   9.795622  11.459807   5.422563
    25  H    7.627945  10.327663   9.877201  11.506793   5.688800
    26  H    7.627767  10.333570   9.878335  11.513705   5.689106
    27  H    8.558075  11.328985  10.879206  12.527845   6.506926
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.430265   0.000000
    18  C    2.452320   1.400312   0.000000
    19  C    2.452355   1.400297   2.423501   0.000000
    20  C    3.720938   2.412939   1.387950   2.788115   0.000000
    21  H    2.669667   2.153490   1.083985   3.403790   2.151425
    22  C    3.720965   2.412935   2.788119   1.387952   2.412703
    23  H    2.669715   2.153476   3.403798   1.084000   3.872093
    24  C    4.214577   2.784343   2.409429   2.409433   1.392033
    25  H    4.592859   3.394807   2.143025   3.872267   1.084153
    26  H    4.592881   3.394786   3.872259   2.143013   3.395717
    27  H    5.298982   3.868754   3.390867   3.390870   2.149464
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.872083   0.000000
    23  H    4.295758   2.151446   0.000000
    24  C    3.394909   1.392042   3.394933   0.000000
    25  H    2.475165   3.395724   4.956245   2.151555   0.000000
    26  H    4.956223   1.084141   2.475173   2.151563   4.292093
    27  H    4.289913   2.149468   4.289937   1.084411   2.477690
                   26         27
    26  H    0.000000
    27  H    2.477702   0.000000
 Stoichiometry    C15H9IO2
 Framework group  C1[X(C15H9IO2)]
 Deg. of freedom    75
 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        1.324026    3.058681   -0.005195
      2          6           0        2.705171    3.227310   -0.005407
      3          6           0        3.542286    2.120360   -0.003751
      4          6           0        3.011603    0.831786   -0.001823
      5          6           0        1.631037    0.703086   -0.001684
      6          6           0        0.767725    1.783279   -0.003291
      7          1           0        0.667217    3.921013   -0.006423
      8          1           0        3.128241    4.225229   -0.006842
      9          1           0        4.619964    2.234028   -0.003855
     10          1           0       -0.307295    1.653377   -0.003022
     11         53           0        0.921601   -1.310765    0.002239
     12          6           0        3.905117   -0.391120    0.000223
     13          8           0        3.263710   -1.501720    0.001726
     14          8           0        5.123149   -0.262685    0.000373
     15          6           0       -1.046009   -0.726959    0.001419
     16          6           0       -2.224409   -0.459313    0.000972
     17          6           0       -3.610876   -0.108077    0.000475
     18          6           0       -4.287148    0.081667    1.211891
     19          6           0       -4.292758    0.056397   -1.211472
     20          6           0       -5.629719    0.433619    1.205928
     21          1           0       -3.756173   -0.046608    2.148179
     22          6           0       -5.635343    0.408324   -1.206636
     23          1           0       -3.766070   -0.091302   -2.147336
     24          6           0       -6.304326    0.597538   -0.000634
     25          1           0       -6.150423    0.581089    2.145347
     26          1           0       -6.160386    0.536184   -2.146500
     27          1           0       -7.353084    0.873316   -0.001082
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.6788597           0.1454960           0.1250795
 Basis read from rwf:  (5D, 7F)
 There are   512 symmetry adapted cartesian basis functions of A   symmetry.
 There are   490 symmetry adapted basis functions of A   symmetry.
   490 basis functions,   777 primitive gaussians,   512 cartesian basis functions
    84 alpha electrons       84 beta electrons
       nuclear repulsion energy      1774.1857034818 Hartrees.
 NAtoms=   27 NActive=   27 NUniq=   27 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 =     1774.1705551808 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   27.
                        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 =     1774.1672747285 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   490 RedAO= T EigKep=  1.61D-06  NBF=   490
 NBsUse=   487 1.00D-06 EigRej=  6.65D-07 NBFU=   487
 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    0.000023   -0.000005   -0.000009 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=    19876428.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.77D-15 for   2555.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.58D-15 for   2574   2463.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.00D-15 for   2566.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.00D-15 for   2574   2463.
 Error on total polarization charges =  0.05155
 SCF Done:  E(RwB97XD) =  -7646.96566404     A.U. after   10 cycles
            NFock= 10  Conv=0.44D-08     -V/T= 2.0005
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -2.06
 (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           0.000015176    0.000015009    0.000000084
      2        6          -0.000029574    0.000013428   -0.000003040
      3        6          -0.000001828    0.000009127   -0.000001901
      4        6           0.000010373   -0.000005027    0.000002105
      5        6          -0.000028240    0.000016615    0.000001133
      6        6           0.000005926   -0.000011909    0.000004614
      7        1          -0.000011007    0.000002853   -0.000001543
      8        1          -0.000011046    0.000011246   -0.000000327
      9        1          -0.000004564    0.000001740    0.000000268
     10        1          -0.000006371   -0.000001878   -0.000000904
     11       53          -0.000000663    0.000023416   -0.000000041
     12        6           0.000036830    0.000009212    0.000003102
     13        8          -0.000007918    0.000006355    0.000004498
     14        8          -0.000003411    0.000023662   -0.000006092
     15        6           0.000007826   -0.000004058   -0.000004963
     16        6           0.000008359    0.000002942    0.000002975
     17        6           0.000007724   -0.000003840   -0.000002650
     18        6           0.000000115   -0.000012393    0.000005633
     19        6          -0.000000867   -0.000013750   -0.000003349
     20        6           0.000003489   -0.000008906    0.000001321
     21        1           0.000002807   -0.000005071    0.000000432
     22        6           0.000003527   -0.000009823   -0.000002271
     23        1           0.000003378   -0.000006454   -0.000000111
     24        6          -0.000000417   -0.000010242    0.000000857
     25        1           0.000000380   -0.000011759    0.000000165
     26        1           0.000000825   -0.000013382    0.000000026
     27        1          -0.000000831   -0.000017112   -0.000000022
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000036830 RMS     0.000009857

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000044854 RMS     0.000007613
 Search for a local minimum.
 Step number  12 out of a maximum of  162
 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    2    1    3    5    4
                                                      7    6    8    9   10
                                                     11   12
 DE= -1.99D-07 DEPred=-2.16D-07 R= 9.24D-01
 Trust test= 9.24D-01 RLast= 4.34D-03 DXMaxT set to 1.07D-01
 ITU=  0  0  0  1  1 -1  1 -1  0  0 -1  0
     Eigenvalues ---    0.00229   0.00899   0.01517   0.01605   0.01916
     Eigenvalues ---    0.02122   0.02170   0.02174   0.02190   0.02196
     Eigenvalues ---    0.02206   0.02213   0.02215   0.02223   0.02225
     Eigenvalues ---    0.02233   0.02236   0.02238   0.02269   0.02429
     Eigenvalues ---    0.02523   0.04106   0.06689   0.07879   0.09040
     Eigenvalues ---    0.12906   0.13347   0.14848   0.15550   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16005
     Eigenvalues ---    0.16017   0.16089   0.21522   0.22001   0.22045
     Eigenvalues ---    0.22094   0.22638   0.23523   0.24897   0.25517
     Eigenvalues ---    0.25676   0.27064   0.30979   0.35367   0.35519
     Eigenvalues ---    0.35528   0.35545   0.35546   0.35554   0.35558
     Eigenvalues ---    0.35574   0.35581   0.37464   0.39153   0.41134
     Eigenvalues ---    0.42215   0.42741   0.43484   0.46205   0.46219
     Eigenvalues ---    0.46706   0.46835   0.47334   0.47534   0.47927
     Eigenvalues ---    0.48555   0.55390   0.85530   1.00461   1.48622
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    12   11   10    9    8
 RFO step:  Lambda=-7.14700598D-08.
 DidBck=T Rises=F RFO-DIIS coefs:    0.69624    0.37133    0.00760   -0.03053   -0.04464
 Iteration  1 RMS(Cart)=  0.00147576 RMS(Int)=  0.00000029
 Iteration  2 RMS(Cart)=  0.00000069 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62937  -0.00002   0.00002  -0.00008  -0.00006   2.62931
    R2        2.62945   0.00000   0.00001   0.00001   0.00002   2.62947
    R3        2.04843   0.00000  -0.00000   0.00001   0.00001   2.04844
    R4        2.62264   0.00002  -0.00001   0.00005   0.00004   2.62268
    R5        2.04827   0.00000   0.00000   0.00000   0.00000   2.04827
    R6        2.63348  -0.00000   0.00001  -0.00002  -0.00001   2.63347
    R7        2.04781  -0.00000  -0.00000  -0.00000  -0.00000   2.04781
    R8        2.62020   0.00001   0.00001   0.00003   0.00004   2.62024
    R9        2.86209   0.00001   0.00005  -0.00006  -0.00001   2.86208
   R10        2.61311  -0.00002  -0.00001  -0.00004  -0.00005   2.61306
   R11        4.03487  -0.00002  -0.00010   0.00003  -0.00008   4.03479
   R12        2.04627   0.00000  -0.00001   0.00002   0.00001   2.04628
   R13        3.87846  -0.00002  -0.00010  -0.00007  -0.00017   3.87830
   R14        2.42360   0.00001  -0.00009   0.00011   0.00003   2.42362
   R15        2.31451  -0.00001   0.00005  -0.00008  -0.00004   2.31447
   R16        2.28357  -0.00001  -0.00001  -0.00000  -0.00001   2.28355
   R17        2.70281  -0.00001   0.00001  -0.00003  -0.00002   2.70279
   R18        2.64621   0.00000   0.00001  -0.00001   0.00000   2.64621
   R19        2.64618   0.00000   0.00001  -0.00001   0.00000   2.64618
   R20        2.62284  -0.00000   0.00001  -0.00002  -0.00001   2.62284
   R21        2.04843   0.00000   0.00000   0.00000   0.00000   2.04844
   R22        2.62285  -0.00000   0.00001  -0.00002  -0.00001   2.62284
   R23        2.04846   0.00000   0.00000  -0.00000   0.00000   2.04847
   R24        2.63056   0.00000   0.00001  -0.00000   0.00000   2.63056
   R25        2.04875   0.00000   0.00000  -0.00000   0.00000   2.04875
   R26        2.63058   0.00000   0.00001  -0.00000   0.00001   2.63058
   R27        2.04873  -0.00000   0.00000  -0.00000  -0.00000   2.04873
   R28        2.04924   0.00000   0.00000  -0.00000  -0.00000   2.04924
    A1        2.10359  -0.00000   0.00001  -0.00002  -0.00000   2.10358
    A2        2.10023   0.00000  -0.00001   0.00003   0.00002   2.10025
    A3        2.07937  -0.00000  -0.00001  -0.00001  -0.00002   2.07935
    A4        2.09678   0.00000   0.00001  -0.00001  -0.00000   2.09678
    A5        2.09327  -0.00000   0.00002  -0.00004  -0.00003   2.09325
    A6        2.09313   0.00000  -0.00003   0.00006   0.00003   2.09316
    A7        2.10344   0.00001  -0.00001   0.00003   0.00002   2.10347
    A8        2.11319   0.00001  -0.00006   0.00014   0.00008   2.11327
    A9        2.06655  -0.00001   0.00007  -0.00017  -0.00010   2.06645
   A10        2.05442  -0.00001  -0.00002  -0.00002  -0.00005   2.05437
   A11        2.11992  -0.00001   0.00008  -0.00014  -0.00006   2.11986
   A12        2.10884   0.00003  -0.00005   0.00016   0.00011   2.10895
   A13        2.15211   0.00001   0.00005  -0.00003   0.00002   2.15213
   A14        2.00245   0.00001  -0.00010   0.00011   0.00001   2.00246
   A15        2.12863  -0.00002   0.00004  -0.00008  -0.00003   2.12859
   A16        2.05603   0.00000  -0.00005   0.00005   0.00001   2.05604
   A17        2.10235   0.00000  -0.00001   0.00003   0.00002   2.10237
   A18        2.12481  -0.00000   0.00005  -0.00009  -0.00003   2.12477
   A19        1.62106  -0.00004  -0.00003  -0.00009  -0.00012   1.62094
   A20        1.98686  -0.00001   0.00008  -0.00021  -0.00013   1.98673
   A21        2.09674  -0.00001   0.00004  -0.00006  -0.00002   2.09672
   A22        2.19959   0.00002  -0.00012   0.00027   0.00015   2.19973
   A23        2.09570  -0.00000   0.00000  -0.00001  -0.00001   2.09569
   A24        2.09577  -0.00000  -0.00001   0.00000  -0.00000   2.09576
   A25        2.09169   0.00000   0.00000   0.00001   0.00001   2.09170
   A26        2.09185  -0.00000  -0.00000  -0.00001  -0.00001   2.09185
   A27        2.08821   0.00000   0.00001  -0.00001  -0.00000   2.08821
   A28        2.10312   0.00000  -0.00001   0.00002   0.00001   2.10313
   A29        2.09186  -0.00000  -0.00000  -0.00001  -0.00001   2.09186
   A30        2.08819   0.00000   0.00001  -0.00001  -0.00000   2.08818
   A31        2.10313   0.00000  -0.00001   0.00002   0.00001   2.10314
   A32        2.09712  -0.00000   0.00000  -0.00000  -0.00000   2.09712
   A33        2.08904   0.00000  -0.00000   0.00000  -0.00000   2.08904
   A34        2.09703  -0.00000  -0.00000   0.00000   0.00000   2.09703
   A35        2.09711  -0.00000   0.00000  -0.00000  -0.00000   2.09711
   A36        2.08903  -0.00000  -0.00000   0.00000  -0.00000   2.08903
   A37        2.09704   0.00000   0.00000   0.00000   0.00000   2.09704
   A38        2.09673   0.00000   0.00000   0.00000   0.00001   2.09673
   A39        2.09323  -0.00000   0.00000  -0.00000  -0.00000   2.09323
   A40        2.09322  -0.00000  -0.00000  -0.00000  -0.00000   2.09322
   A41        3.20669  -0.00002  -0.00084  -0.00003  -0.00086   3.20582
   A42        3.11682  -0.00000   0.00001   0.00000   0.00001   3.11683
   A43        3.14151  -0.00000  -0.00013   0.00013   0.00000   3.14151
   A44        3.14166  -0.00000  -0.00012   0.00006  -0.00005   3.14161
    D1        0.00003  -0.00000  -0.00003   0.00001  -0.00002   0.00001
    D2       -3.14153  -0.00000  -0.00001   0.00001  -0.00000  -3.14153
    D3        3.14153   0.00000   0.00001   0.00000   0.00001   3.14154
    D4       -0.00004   0.00000   0.00003   0.00001   0.00003  -0.00000
    D5       -0.00004   0.00000   0.00001   0.00000   0.00001  -0.00002
    D6        3.14148   0.00000   0.00005   0.00002   0.00007   3.14155
    D7       -3.14154  -0.00000  -0.00003   0.00001  -0.00002  -3.14155
    D8       -0.00002   0.00000   0.00001   0.00002   0.00003   0.00002
    D9       -0.00003  -0.00000   0.00001  -0.00002  -0.00002  -0.00005
   D10       -3.14155   0.00000   0.00004  -0.00003   0.00001  -3.14154
   D11        3.14153  -0.00000  -0.00001  -0.00003  -0.00003   3.14150
   D12        0.00001   0.00000   0.00003  -0.00003  -0.00001   0.00000
   D13        0.00004   0.00000   0.00003   0.00003   0.00005   0.00010
   D14       -3.14142  -0.00000   0.00001   0.00001   0.00002  -3.14140
   D15        3.14157   0.00000  -0.00001   0.00003   0.00002   3.14159
   D16        0.00010  -0.00000  -0.00002   0.00001  -0.00001   0.00009
   D17       -0.00005  -0.00000  -0.00004  -0.00002  -0.00006  -0.00011
   D18       -3.14113  -0.00001  -0.00012  -0.00001  -0.00013  -3.14125
   D19        3.14142   0.00000  -0.00003   0.00000  -0.00003   3.14139
   D20        0.00034  -0.00000  -0.00010   0.00001  -0.00009   0.00025
   D21       -3.14148  -0.00000  -0.00069   0.00006  -0.00063   3.14108
   D22        0.00015  -0.00001  -0.00060  -0.00007  -0.00068  -0.00053
   D23        0.00024  -0.00001  -0.00070   0.00004  -0.00066  -0.00042
   D24       -3.14131  -0.00001  -0.00062  -0.00009  -0.00071   3.14116
   D25        0.00005   0.00000   0.00003  -0.00000   0.00003   0.00008
   D26       -3.14147  -0.00000  -0.00001  -0.00002  -0.00003  -3.14149
   D27        3.14109   0.00000   0.00011  -0.00001   0.00010   3.14119
   D28       -0.00043   0.00000   0.00007  -0.00002   0.00005  -0.00038
   D29        3.14135   0.00001   0.00048   0.00010   0.00058  -3.14125
   D30        0.00027   0.00001   0.00041   0.00011   0.00052   0.00079
   D31       -1.56446   0.00001   0.00033   0.00058   0.00091  -1.56355
   D32        1.58206  -0.00000  -0.00014   0.00055   0.00042   1.58247
   D33        3.13200  -0.00000  -0.00003  -0.00008  -0.00012   3.13188
   D34       -0.00823   0.00000  -0.00010   0.00008  -0.00002  -0.00825
   D35       -0.00149  -0.00000   0.00002  -0.00007  -0.00005  -0.00155
   D36        3.14147  -0.00000  -0.00005   0.00009   0.00004   3.14151
   D37       -3.13211   0.00000   0.00003   0.00008   0.00011  -3.13200
   D38        0.00811  -0.00000   0.00009  -0.00008   0.00002   0.00813
   D39        0.00138   0.00000  -0.00002   0.00006   0.00005   0.00142
   D40       -3.14158   0.00000   0.00004  -0.00009  -0.00005   3.14156
   D41        0.00047   0.00000  -0.00002   0.00006   0.00004   0.00051
   D42       -3.14025   0.00000  -0.00003   0.00007   0.00003  -3.14022
   D43        3.14067  -0.00000   0.00005  -0.00010  -0.00006   3.14062
   D44       -0.00004  -0.00000   0.00004  -0.00010  -0.00007  -0.00011
   D45       -0.00023  -0.00000   0.00002  -0.00005  -0.00003  -0.00025
   D46        3.14026  -0.00000   0.00002  -0.00005  -0.00002   3.14024
   D47       -3.14044   0.00000  -0.00004   0.00011   0.00007  -3.14037
   D48        0.00005   0.00000  -0.00004   0.00011   0.00007   0.00012
   D49        0.00069  -0.00000   0.00003  -0.00005  -0.00002   0.00067
   D50       -3.14077  -0.00000   0.00002  -0.00004  -0.00003  -3.14079
   D51        3.14140   0.00000   0.00004  -0.00005  -0.00001   3.14139
   D52       -0.00005  -0.00000   0.00003  -0.00005  -0.00002  -0.00007
   D53       -0.00081  -0.00000  -0.00003   0.00004   0.00001  -0.00079
   D54        3.14065   0.00000  -0.00002   0.00004   0.00002   3.14067
   D55       -3.14129  -0.00000  -0.00003   0.00004   0.00001  -3.14128
   D56        0.00016   0.00000  -0.00002   0.00004   0.00002   0.00018
         Item               Value     Threshold  Converged?
 Maximum Force            0.000045     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.004637     0.001800     NO 
 RMS     Displacement     0.001476     0.001200     NO 
 Predicted change in Energy=-3.554335D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.349554    3.028684    0.008976
      2          6           0        2.731899    3.186906    0.008884
      3          6           0        3.560664    2.073673    0.003956
      4          6           0        3.020318    0.789133   -0.000881
      5          6           0        1.638800    0.670867   -0.000687
      6          6           0        0.783667    1.757504    0.004162
      7          1           0        0.699237    3.895919    0.012866
      8          1           0        3.162446    4.181617    0.012712
      9          1           0        4.639173    2.179138    0.003858
     10          1           0       -0.292302    1.635669    0.004282
     11         53           0        0.914156   -1.337510   -0.007648
     12          6           0        3.904696   -0.440383   -0.006062
     13          8           0        3.254882   -1.546098   -0.009548
     14          8           0        5.123629   -0.321004   -0.006631
     15          6           0       -1.048821   -0.738614   -0.005289
     16          6           0       -2.224880   -0.460897   -0.004277
     17          6           0       -3.608287   -0.097828   -0.002923
     18          6           0       -4.282784    0.091965    1.209476
     19          6           0       -4.288833    0.078261   -1.213990
     20          6           0       -5.622258    0.455540    1.205360
     21          1           0       -3.752830   -0.045283    2.145071
     22          6           0       -5.628321    0.441751   -1.207304
     23          1           0       -3.763499   -0.069474   -2.150610
     24          6           0       -6.295534    0.631003   -0.000324
     25          1           0       -6.141581    0.603047    2.145537
     26          1           0       -6.152324    0.578609   -2.146480
     27          1           0       -7.341874    0.915816    0.000678
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.391370   0.000000
     3  C    2.408542   1.387863   0.000000
     4  C    2.794126   2.415077   1.393571   0.000000
     5  C    2.375513   2.743248   2.379380   1.386572   0.000000
     6  C    1.391456   2.416365   2.794937   2.437289   1.382771
     7  H    1.083986   2.152773   3.392407   3.878109   3.359156
     8  H    2.148451   1.083898   2.145246   3.395486   3.827145
     9  H    3.397550   2.157155   1.083653   2.133735   3.358145
    10  H    2.153186   3.398846   3.877782   3.419080   2.158709
    11  I    4.387881   4.875941   4.317442   2.993089   2.135119
    12  C    4.308526   3.812204   2.537506   1.514549   2.523725
    13  O    4.955729   4.761847   3.632689   2.346998   2.743490
    14  O    5.046216   4.245709   2.859624   2.378309   3.623241
    15  C    4.465977   5.450115   5.399666   4.346485   3.034792
    16  C    4.995391   6.154372   6.316378   5.392096   4.026031
    17  C    5.861348   7.140558   7.490615   6.687683   5.303094
    18  C    6.464422   7.760532   8.179249   7.435477   6.071637
    19  C    6.480127   7.774944   8.190217   7.443162   6.079483
    20  C    7.527189   8.870392   9.401477   8.732721   7.363686
    21  H    6.328230   7.553942   7.909585   7.153803   5.846949
    22  C    7.540710   8.883033   9.411045   8.739285   7.370174
    23  H    6.356549   7.580080   7.929602   7.167895   5.861323
    24  C    8.012262   9.382285   9.961222   9.317194   7.934434
    25  H    8.158781   9.485792  10.044036   9.411808   8.071257
    26  H    8.180894   9.506746  10.059906   9.422594   8.081741
    27  H    8.944563  10.326607  10.963848  10.362966   8.984013
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.140099   0.000000
     8  H    3.396319   2.479722   0.000000
     9  H    3.878492   4.297734   2.488116   0.000000
    10  H    1.082846   2.468189   4.291527   4.961331   0.000000
    11  I    3.097786   5.237881   5.959529   5.122763   3.208656
    12  C    3.817280   5.392480   4.681257   2.720560   4.682402
    13  O    4.125637   6.012269   5.728504   3.974144   4.765118
    14  O    4.812024   6.112125   4.911233   2.546668   5.758559
    15  C    3.096564   4.953276   6.476401   6.392702   2.491913
    16  C    3.738012   5.247152   7.111716   7.354255   2.851406
    17  C    4.767763   5.874098   8.009788   8.556004   3.741766
    18  C    5.467699   6.381417   8.578400   9.241814   4.445161
    19  C    5.480329   6.400041   8.594409   9.252357   4.458919
    20  C    6.646342   7.295173   9.616500  10.474319   5.589608
    21  H    5.330416   6.316666   8.380613   8.941954   4.402706
    22  C    6.656760   7.311504   9.630816  10.483647   5.600578
    23  H    5.353281   6.349881   8.409545   8.961187   4.427220
    24  C    7.168271   7.719241  10.102495  11.043756   6.086720
    25  H    7.340117   7.885942  10.194116  11.103850   6.313900
    26  H    7.356835   7.912724  10.218058  11.119444   6.331114
    27  H    8.169019   8.575583  11.000287  12.047467   7.086230
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.122206   0.000000
    13  O    2.350003   1.282527   0.000000
    14  O    4.330468   1.224765   2.234519   0.000000
    15  C    2.052306   4.962486   4.378803   6.186561   0.000000
    16  C    3.259142   6.129610   5.586187   7.349841   1.208405
    17  C    4.689277   7.520788   7.014316   8.734768   2.638461
    18  C    5.525665   8.294320   7.809333   9.493685   3.553031
    19  C    5.525464   8.298312   7.810049   9.497976   3.553297
    20  C    6.885573   9.645365   9.180750  10.841864   4.879344
    21  H    5.299509   7.963741   7.483506   9.137689   3.523693
    22  C    6.885416   9.648811   9.181366  10.845637   4.879541
    23  H    5.299118   7.971064   7.484801   9.145543   3.524149
    24  C    7.473601  10.256343   9.795423  11.458780   5.422533
    25  H    7.627934  10.326945   9.877081  11.506113   5.688788
    26  H    7.627663  10.332636   9.878076  11.512400   5.689070
    27  H    8.558012  11.328047  10.878987  12.526712   6.506895
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.430257   0.000000
    18  C    2.452309   1.400314   0.000000
    19  C    2.452345   1.400297   2.423512   0.000000
    20  C    3.720921   2.412932   1.387946   2.788120   0.000000
    21  H    2.669655   2.153492   1.083986   3.403799   2.151428
    22  C    3.720949   2.412928   2.788126   1.387948   2.412711
    23  H    2.669701   2.153475   3.403806   1.084001   3.872100
    24  C    4.214556   2.784331   2.409427   2.409431   1.392035
    25  H    4.592844   3.394802   2.143021   3.872272   1.084153
    26  H    4.592866   3.394779   3.872266   2.143008   3.395725
    27  H    5.298961   3.868741   3.390863   3.390866   2.149463
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.872091   0.000000
    23  H    4.295762   2.151451   0.000000
    24  C    3.394911   1.392045   3.394937   0.000000
    25  H    2.475170   3.395732   4.956252   2.151558   0.000000
    26  H    4.956230   1.084140   2.475179   2.151567   4.292099
    27  H    4.289915   2.149469   4.289942   1.084411   2.477690
                   26         27
    26  H    0.000000
    27  H    2.477705   0.000000
 Stoichiometry    C15H9IO2
 Framework group  C1[X(C15H9IO2)]
 Deg. of freedom    75
 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        1.321687    3.058367   -0.004790
      2          6           0        2.702687    3.227921   -0.005681
      3          6           0        3.540557    2.121514   -0.004392
      4          6           0        3.010768    0.832578   -0.002138
      5          6           0        1.630266    0.702984   -0.001367
      6          6           0        0.766247    1.782579   -0.002590
      7          1           0        0.664276    3.920246   -0.005744
      8          1           0        3.125058    4.226136   -0.007342
      9          1           0        4.618164    2.235821   -0.005013
     10          1           0       -0.308687    1.651924   -0.001855
     11         53           0        0.922122   -1.311278    0.002764
     12          6           0        3.905202   -0.389652   -0.000455
     13          8           0        3.264482   -1.500663    0.002151
     14          8           0        5.123115   -0.260282   -0.001617
     15          6           0       -1.045702   -0.728502    0.001692
     16          6           0       -2.224000   -0.460441    0.001098
     17          6           0       -3.610338   -0.108732    0.000362
     18          6           0       -4.286493    0.082237    1.211652
     19          6           0       -4.292182    0.055053   -1.211701
     20          6           0       -5.628904    0.434783    1.205445
     21          1           0       -3.755526   -0.045471    2.148023
     22          6           0       -5.634608    0.407573   -1.207105
     23          1           0       -3.765559   -0.093556   -2.147458
     24          6           0       -6.303474    0.598031   -0.001230
     25          1           0       -6.149515    0.583233    2.144761
     26          1           0       -6.159620    0.534920   -2.147055
     27          1           0       -7.352115    0.874252   -0.001867
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.6786682           0.1455348           0.1251016
 Basis read from rwf:  (5D, 7F)
 There are   512 symmetry adapted cartesian basis functions of A   symmetry.
 There are   490 symmetry adapted basis functions of A   symmetry.
   490 basis functions,   777 primitive gaussians,   512 cartesian basis functions
    84 alpha electrons       84 beta electrons
       nuclear repulsion energy      1774.2364783628 Hartrees.
 NAtoms=   27 NActive=   27 NUniq=   27 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 =     1774.2213286083 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   27.
                        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 =     1774.2180486107 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   490 RedAO= T EigKep=  1.61D-06  NBF=   490
 NBsUse=   487 1.00D-06 EigRej=  6.66D-07 NBFU=   487
 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    0.000109   -0.000001   -0.000098 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=    19860987.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2567.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.36D-15 for   2570   2476.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2567.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.39D-15 for   2570   2476.
 Error on total polarization charges =  0.05155
 SCF Done:  E(RwB97XD) =  -7646.96566447     A.U. after   10 cycles
            NFock= 10  Conv=0.43D-08     -V/T= 2.0005
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -2.06
 (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          -0.000007799    0.000009965   -0.000000952
      2        6          -0.000002079    0.000010476   -0.000000369
      3        6          -0.000008388    0.000012105    0.000000439
      4        6           0.000002174    0.000027175    0.000000577
      5        6          -0.000001938    0.000002060    0.000000012
      6        6          -0.000002075    0.000002842   -0.000001215
      7        1          -0.000008048    0.000002209   -0.000000489
      8        1          -0.000007073    0.000009161   -0.000001139
      9        1          -0.000002556    0.000013606   -0.000000702
     10        1           0.000000434    0.000005421   -0.000000136
     11       53           0.000015548    0.000015388    0.000004052
     12        6          -0.000035175    0.000002170   -0.000005938
     13        8           0.000026435    0.000006608   -0.000000189
     14        8           0.000016763    0.000002125    0.000004591
     15        6          -0.000004075   -0.000008067   -0.000000419
     16        6           0.000003324   -0.000000386    0.000000357
     17        6           0.000003681   -0.000008156   -0.000000773
     18        6           0.000004866   -0.000005998    0.000003141
     19        6           0.000004271   -0.000007647   -0.000001563
     20        6          -0.000000528   -0.000010650    0.000000125
     21        1           0.000001388   -0.000007327   -0.000000272
     22        6          -0.000000584   -0.000012424   -0.000000345
     23        1           0.000002000   -0.000008550    0.000000455
     24        6           0.000000277   -0.000011276    0.000000458
     25        1          -0.000000342   -0.000011897    0.000000250
     26        1           0.000000171   -0.000013254    0.000000125
     27        1          -0.000000671   -0.000015677   -0.000000083
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000035175 RMS     0.000008550

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000042078 RMS     0.000006810
 Search for a local minimum.
 Step number  13 out of a maximum of  162
 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    2    1    3    5    4
                                                      7    6    8    9   10
                                                     11   12   13
 DE= -4.39D-07 DEPred=-3.55D-08 R= 1.23D+01
 Trust test= 1.23D+01 RLast= 2.10D-03 DXMaxT set to 1.07D-01
 ITU=  0  0  0  0  1  1 -1  1 -1  0  0 -1  0
     Eigenvalues ---    0.00218   0.00943   0.01516   0.01623   0.01913
     Eigenvalues ---    0.02116   0.02169   0.02176   0.02190   0.02203
     Eigenvalues ---    0.02208   0.02213   0.02214   0.02221   0.02225
     Eigenvalues ---    0.02229   0.02235   0.02236   0.02266   0.02314
     Eigenvalues ---    0.02568   0.04105   0.06764   0.07941   0.09082
     Eigenvalues ---    0.12856   0.13147   0.14907   0.15549   0.15991
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16006
     Eigenvalues ---    0.16019   0.16134   0.21865   0.22001   0.22046
     Eigenvalues ---    0.22240   0.22563   0.23474   0.24885   0.25583
     Eigenvalues ---    0.25704   0.29372   0.34616   0.35513   0.35519
     Eigenvalues ---    0.35537   0.35546   0.35552   0.35556   0.35573
     Eigenvalues ---    0.35582   0.35800   0.38248   0.40963   0.41491
     Eigenvalues ---    0.42214   0.42742   0.44208   0.46193   0.46208
     Eigenvalues ---    0.46730   0.47055   0.47334   0.47541   0.48040
     Eigenvalues ---    0.48921   0.55553   0.85716   1.00366   1.52504
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    13   12   11   10    9    8
 RFO step:  Lambda=-1.23146936D-08.
 DIIS inversion failure, remove point   6.
 RFO-DIIS uses    5 points instead of    6
 DidBck=F Rises=F RFO-DIIS coefs:    1.16879    0.01009   -0.16141   -0.01069   -0.00679
                  RFO-DIIS coefs:    0.00000
 Iteration  1 RMS(Cart)=  0.00039801 RMS(Int)=  0.00000003
 Iteration  2 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62931   0.00000  -0.00003   0.00004   0.00000   2.62931
    R2        2.62947   0.00000   0.00001  -0.00001   0.00000   2.62947
    R3        2.04844  -0.00000   0.00000  -0.00001  -0.00000   2.04843
    R4        2.62268   0.00000   0.00001  -0.00001   0.00000   2.62268
    R5        2.04827  -0.00000   0.00000  -0.00000  -0.00000   2.04827
    R6        2.63347   0.00000   0.00001  -0.00001   0.00000   2.63347
    R7        2.04781   0.00000   0.00000  -0.00000   0.00000   2.04781
    R8        2.62024  -0.00001   0.00004  -0.00003   0.00001   2.62025
    R9        2.86208   0.00002  -0.00001   0.00005   0.00004   2.86213
   R10        2.61306   0.00000  -0.00001   0.00002   0.00000   2.61306
   R11        4.03479  -0.00000   0.00002  -0.00006  -0.00004   4.03475
   R12        2.04628  -0.00000   0.00000  -0.00001  -0.00000   2.04628
   R13        3.87830   0.00000  -0.00006   0.00007   0.00001   3.87831
   R14        2.42362  -0.00001   0.00002  -0.00004  -0.00002   2.42361
   R15        2.31447   0.00001  -0.00003   0.00005   0.00002   2.31449
   R16        2.28355  -0.00000  -0.00000  -0.00000  -0.00000   2.28355
   R17        2.70279  -0.00000   0.00000  -0.00000  -0.00000   2.70279
   R18        2.64621   0.00000   0.00000   0.00000   0.00000   2.64621
   R19        2.64618   0.00000   0.00000   0.00000   0.00000   2.64618
   R20        2.62284   0.00000  -0.00000   0.00001   0.00000   2.62284
   R21        2.04844  -0.00000   0.00000  -0.00000  -0.00000   2.04844
   R22        2.62284   0.00000  -0.00000   0.00001   0.00000   2.62285
   R23        2.04847  -0.00000   0.00000  -0.00000   0.00000   2.04847
   R24        2.63056   0.00000   0.00000   0.00000   0.00000   2.63057
   R25        2.04875   0.00000   0.00000   0.00000   0.00000   2.04875
   R26        2.63058   0.00000   0.00000   0.00000   0.00000   2.63059
   R27        2.04873   0.00000  -0.00000   0.00000   0.00000   2.04873
   R28        2.04924   0.00000  -0.00000   0.00000   0.00000   2.04924
    A1        2.10358  -0.00000   0.00001  -0.00001  -0.00000   2.10358
    A2        2.10025   0.00000  -0.00001   0.00002   0.00001   2.10026
    A3        2.07935  -0.00000  -0.00000  -0.00000  -0.00001   2.07934
    A4        2.09678  -0.00000  -0.00000   0.00000  -0.00000   2.09678
    A5        2.09325   0.00000  -0.00001   0.00002   0.00000   2.09325
    A6        2.09316  -0.00000   0.00002  -0.00002  -0.00000   2.09316
    A7        2.10347  -0.00000   0.00000   0.00000   0.00000   2.10347
    A8        2.11327  -0.00000   0.00004  -0.00004  -0.00000   2.11326
    A9        2.06645   0.00000  -0.00005   0.00004  -0.00000   2.06645
   A10        2.05437   0.00000  -0.00000  -0.00000  -0.00001   2.05437
   A11        2.11986   0.00002  -0.00005   0.00008   0.00002   2.11989
   A12        2.10895  -0.00002   0.00006  -0.00008  -0.00002   2.10893
   A13        2.15213   0.00000  -0.00002   0.00002   0.00000   2.15213
   A14        2.00246  -0.00003   0.00001  -0.00005  -0.00004   2.00242
   A15        2.12859   0.00003   0.00001   0.00003   0.00004   2.12863
   A16        2.05604  -0.00000   0.00001  -0.00001  -0.00000   2.05604
   A17        2.10237  -0.00000   0.00002  -0.00003  -0.00001   2.10236
   A18        2.12477   0.00000  -0.00003   0.00004   0.00001   2.12479
   A19        1.62094   0.00004   0.00002   0.00006   0.00008   1.62102
   A20        1.98673   0.00002  -0.00007   0.00014   0.00007   1.98680
   A21        2.09672   0.00001   0.00001  -0.00001   0.00001   2.09673
   A22        2.19973  -0.00003   0.00006  -0.00013  -0.00008   2.19966
   A23        2.09569  -0.00000  -0.00000   0.00000  -0.00000   2.09569
   A24        2.09576  -0.00000   0.00000  -0.00000  -0.00000   2.09576
   A25        2.09170   0.00000  -0.00000   0.00000   0.00000   2.09170
   A26        2.09185  -0.00000   0.00000  -0.00000  -0.00000   2.09184
   A27        2.08821   0.00000  -0.00001   0.00001   0.00000   2.08821
   A28        2.10313   0.00000   0.00001  -0.00000   0.00000   2.10313
   A29        2.09186  -0.00000   0.00000  -0.00000  -0.00000   2.09185
   A30        2.08818   0.00000  -0.00001   0.00001   0.00000   2.08818
   A31        2.10314   0.00000   0.00001  -0.00000   0.00000   2.10315
   A32        2.09712  -0.00000   0.00000  -0.00000   0.00000   2.09712
   A33        2.08904   0.00000  -0.00000   0.00000   0.00000   2.08904
   A34        2.09703  -0.00000   0.00000  -0.00000  -0.00000   2.09702
   A35        2.09711   0.00000  -0.00000   0.00000   0.00000   2.09711
   A36        2.08903   0.00000   0.00000   0.00000   0.00000   2.08903
   A37        2.09704  -0.00000   0.00000  -0.00000  -0.00000   2.09704
   A38        2.09673   0.00000   0.00000   0.00000   0.00000   2.09674
   A39        2.09323  -0.00000  -0.00000  -0.00000  -0.00000   2.09323
   A40        2.09322  -0.00000  -0.00000  -0.00000  -0.00000   2.09322
   A41        3.20582   0.00001  -0.00009   0.00013   0.00004   3.20587
   A42        3.11683   0.00001   0.00003   0.00005   0.00008   3.11691
   A43        3.14151   0.00000   0.00002  -0.00003  -0.00001   3.14151
   A44        3.14161   0.00000  -0.00005   0.00005  -0.00000   3.14161
    D1        0.00001   0.00000   0.00001  -0.00001   0.00000   0.00001
    D2       -3.14153   0.00000   0.00001  -0.00000   0.00001  -3.14153
    D3        3.14154  -0.00000   0.00000  -0.00001  -0.00001   3.14153
    D4       -0.00000  -0.00000   0.00000  -0.00001  -0.00001  -0.00001
    D5       -0.00002  -0.00000  -0.00000  -0.00000  -0.00000  -0.00003
    D6        3.14155  -0.00000  -0.00001  -0.00001  -0.00002   3.14153
    D7       -3.14155   0.00000   0.00001   0.00001   0.00001  -3.14154
    D8        0.00002  -0.00000   0.00000  -0.00001  -0.00001   0.00001
    D9       -0.00005   0.00000  -0.00001   0.00001   0.00000  -0.00005
   D10       -3.14154  -0.00000  -0.00001   0.00001  -0.00000  -3.14154
   D11        3.14150   0.00000  -0.00001   0.00001   0.00000   3.14150
   D12        0.00000  -0.00000  -0.00001   0.00001  -0.00000   0.00000
   D13        0.00010  -0.00000  -0.00000  -0.00000  -0.00001   0.00009
   D14       -3.14140  -0.00000   0.00000   0.00001   0.00001  -3.14140
   D15        3.14159  -0.00000   0.00000  -0.00001  -0.00000   3.14159
   D16        0.00009  -0.00000   0.00001   0.00000   0.00001   0.00010
   D17       -0.00011   0.00000   0.00001  -0.00000   0.00001  -0.00010
   D18       -3.14125   0.00000   0.00004   0.00001   0.00005  -3.14120
   D19        3.14139   0.00000   0.00001  -0.00002  -0.00001   3.14138
   D20        0.00025   0.00000   0.00004   0.00000   0.00004   0.00028
   D21        3.14108   0.00000   0.00016  -0.00000   0.00016   3.14123
   D22       -0.00053   0.00000   0.00010   0.00009   0.00019  -0.00034
   D23       -0.00042   0.00000   0.00016   0.00001   0.00017  -0.00025
   D24        3.14116   0.00000   0.00011   0.00010   0.00021   3.14137
   D25        0.00008  -0.00000  -0.00001   0.00001  -0.00000   0.00007
   D26       -3.14149   0.00000  -0.00000   0.00002   0.00001  -3.14148
   D27        3.14119  -0.00000  -0.00004  -0.00001  -0.00005   3.14113
   D28       -0.00038  -0.00000  -0.00004   0.00000  -0.00003  -0.00042
   D29       -3.14125   0.00000  -0.00018   0.00008  -0.00009  -3.14135
   D30        0.00079   0.00000  -0.00015   0.00010  -0.00005   0.00074
   D31       -1.56355  -0.00000   0.00013   0.00015   0.00029  -1.56326
   D32        1.58247   0.00000   0.00011   0.00030   0.00042   1.58289
   D33        3.13188   0.00000   0.00001   0.00003   0.00004   3.13191
   D34       -0.00825  -0.00000   0.00003  -0.00002   0.00001  -0.00824
   D35       -0.00155   0.00000   0.00000  -0.00001  -0.00001  -0.00156
   D36        3.14151  -0.00000   0.00003  -0.00007  -0.00004   3.14148
   D37       -3.13200  -0.00000  -0.00001  -0.00003  -0.00004  -3.13204
   D38        0.00813   0.00000  -0.00003   0.00002  -0.00001   0.00812
   D39        0.00142  -0.00000  -0.00001   0.00001   0.00000   0.00143
   D40        3.14156   0.00000  -0.00003   0.00006   0.00003   3.14159
   D41        0.00051  -0.00000   0.00001  -0.00001   0.00000   0.00051
   D42       -3.14022  -0.00000   0.00000  -0.00002  -0.00002  -3.14023
   D43        3.14062   0.00000  -0.00002   0.00005   0.00003   3.14065
   D44       -0.00011   0.00000  -0.00002   0.00004   0.00001  -0.00009
   D45       -0.00025   0.00000  -0.00000   0.00001   0.00001  -0.00025
   D46        3.14024   0.00000   0.00000   0.00002   0.00002   3.14026
   D47       -3.14037  -0.00000   0.00002  -0.00004  -0.00002  -3.14040
   D48        0.00012  -0.00000   0.00002  -0.00004  -0.00001   0.00011
   D49        0.00067   0.00000  -0.00001   0.00002   0.00001   0.00068
   D50       -3.14079  -0.00000   0.00000  -0.00002  -0.00002  -3.14081
   D51        3.14139   0.00000  -0.00001   0.00004   0.00003   3.14141
   D52       -0.00007  -0.00000   0.00001  -0.00001  -0.00000  -0.00007
   D53       -0.00079  -0.00000   0.00001  -0.00003  -0.00001  -0.00081
   D54        3.14067   0.00000  -0.00001   0.00002   0.00001   3.14068
   D55       -3.14128  -0.00000   0.00001  -0.00003  -0.00002  -3.14130
   D56        0.00018   0.00000  -0.00001   0.00002   0.00001   0.00018
         Item               Value     Threshold  Converged?
 Maximum Force            0.000042     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.001551     0.001800     YES
 RMS     Displacement     0.000398     0.001200     YES
 Predicted change in Energy=-8.256318D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3914         -DE/DX =    0.0                 !
 ! R2    R(1,6)                  1.3915         -DE/DX =    0.0                 !
 ! R3    R(1,7)                  1.084          -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.3879         -DE/DX =    0.0                 !
 ! R5    R(2,8)                  1.0839         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.3936         -DE/DX =    0.0                 !
 ! R7    R(3,9)                  1.0837         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.3866         -DE/DX =    0.0                 !
 ! R9    R(4,12)                 1.5145         -DE/DX =    0.0                 !
 ! R10   R(5,6)                  1.3828         -DE/DX =    0.0                 !
 ! R11   R(5,11)                 2.1351         -DE/DX =    0.0                 !
 ! R12   R(6,10)                 1.0828         -DE/DX =    0.0                 !
 ! R13   R(11,15)                2.0523         -DE/DX =    0.0                 !
 ! R14   R(12,13)                1.2825         -DE/DX =    0.0                 !
 ! R15   R(12,14)                1.2248         -DE/DX =    0.0                 !
 ! R16   R(15,16)                1.2084         -DE/DX =    0.0                 !
 ! R17   R(16,17)                1.4303         -DE/DX =    0.0                 !
 ! R18   R(17,18)                1.4003         -DE/DX =    0.0                 !
 ! R19   R(17,19)                1.4003         -DE/DX =    0.0                 !
 ! R20   R(18,20)                1.3879         -DE/DX =    0.0                 !
 ! R21   R(18,21)                1.084          -DE/DX =    0.0                 !
 ! R22   R(19,22)                1.3879         -DE/DX =    0.0                 !
 ! R23   R(19,23)                1.084          -DE/DX =    0.0                 !
 ! R24   R(20,24)                1.392          -DE/DX =    0.0                 !
 ! R25   R(20,25)                1.0842         -DE/DX =    0.0                 !
 ! R26   R(22,24)                1.392          -DE/DX =    0.0                 !
 ! R27   R(22,26)                1.0841         -DE/DX =    0.0                 !
 ! R28   R(24,27)                1.0844         -DE/DX =    0.0                 !
 ! A1    A(2,1,6)              120.5264         -DE/DX =    0.0                 !
 ! A2    A(2,1,7)              120.3355         -DE/DX =    0.0                 !
 ! A3    A(6,1,7)              119.1381         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.1366         -DE/DX =    0.0                 !
 ! A5    A(1,2,8)              119.9341         -DE/DX =    0.0                 !
 ! A6    A(3,2,8)              119.9292         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              120.5198         -DE/DX =    0.0                 !
 ! A8    A(2,3,9)              121.0812         -DE/DX =    0.0                 !
 ! A9    A(4,3,9)              118.3991         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              117.7069         -DE/DX =    0.0                 !
 ! A11   A(3,4,12)             121.4591         -DE/DX =    0.0                 !
 ! A12   A(5,4,12)             120.8339         -DE/DX =    0.0                 !
 ! A13   A(4,5,6)              123.3079         -DE/DX =    0.0                 !
 ! A14   A(4,5,11)             114.7328         -DE/DX =    0.0                 !
 ! A15   A(6,5,11)             121.9593         -DE/DX =    0.0                 !
 ! A16   A(1,6,5)              117.8023         -DE/DX =    0.0                 !
 ! A17   A(1,6,10)             120.4571         -DE/DX =    0.0                 !
 ! A18   A(5,6,10)             121.7406         -DE/DX =    0.0                 !
 ! A19   A(5,11,15)             92.873          -DE/DX =    0.0                 !
 ! A20   A(4,12,13)            113.8312         -DE/DX =    0.0                 !
 ! A21   A(4,12,14)            120.1334         -DE/DX =    0.0                 !
 ! A22   A(13,12,14)           126.0354         -DE/DX =    0.0                 !
 ! A23   A(16,17,18)           120.0743         -DE/DX =    0.0                 !
 ! A24   A(16,17,19)           120.0784         -DE/DX =    0.0                 !
 ! A25   A(18,17,19)           119.8456         -DE/DX =    0.0                 !
 ! A26   A(17,18,20)           119.8539         -DE/DX =    0.0                 !
 ! A27   A(17,18,21)           119.6455         -DE/DX =    0.0                 !
 ! A28   A(20,18,21)           120.5006         -DE/DX =    0.0                 !
 ! A29   A(17,19,22)           119.8545         -DE/DX =    0.0                 !
 ! A30   A(17,19,23)           119.6441         -DE/DX =    0.0                 !
 ! A31   A(22,19,23)           120.5013         -DE/DX =    0.0                 !
 ! A32   A(18,20,24)           120.1562         -DE/DX =    0.0                 !
 ! A33   A(18,20,25)           119.693          -DE/DX =    0.0                 !
 ! A34   A(24,20,25)           120.1508         -DE/DX =    0.0                 !
 ! A35   A(19,22,24)           120.1556         -DE/DX =    0.0                 !
 ! A36   A(19,22,26)           119.6926         -DE/DX =    0.0                 !
 ! A37   A(24,22,26)           120.1518         -DE/DX =    0.0                 !
 ! A38   A(20,24,22)           120.1341         -DE/DX =    0.0                 !
 ! A39   A(20,24,27)           119.9331         -DE/DX =    0.0                 !
 ! A40   A(22,24,27)           119.9328         -DE/DX =    0.0                 !
 ! A41   L(11,15,16,1,-1)      183.6802         -DE/DX =    0.0                 !
 ! A42   L(15,16,17,7,-1)      178.5812         -DE/DX =    0.0                 !
 ! A43   L(11,15,16,1,-2)      179.9954         -DE/DX =    0.0                 !
 ! A44   L(15,16,17,7,-2)      180.0009         -DE/DX =    0.0                 !
 ! D1    D(6,1,2,3)              0.0006         -DE/DX =    0.0                 !
 ! D2    D(6,1,2,8)           -179.9967         -DE/DX =    0.0                 !
 ! D3    D(7,1,2,3)            179.9971         -DE/DX =    0.0                 !
 ! D4    D(7,1,2,8)             -0.0002         -DE/DX =    0.0                 !
 ! D5    D(2,1,6,5)             -0.0013         -DE/DX =    0.0                 !
 ! D6    D(2,1,6,10)           179.9974         -DE/DX =    0.0                 !
 ! D7    D(7,1,6,5)           -179.9978         -DE/DX =    0.0                 !
 ! D8    D(7,1,6,10)             0.0009         -DE/DX =    0.0                 !
 ! D9    D(1,2,3,4)             -0.0028         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,9)           -179.9971         -DE/DX =    0.0                 !
 ! D11   D(8,2,3,4)            179.9945         -DE/DX =    0.0                 !
 ! D12   D(8,2,3,9)              0.0002         -DE/DX =    0.0                 !
 ! D13   D(2,3,4,5)              0.0055         -DE/DX =    0.0                 !
 ! D14   D(2,3,4,12)          -179.9892         -DE/DX =    0.0                 !
 ! D15   D(9,3,4,5)            179.9999         -DE/DX =    0.0                 !
 ! D16   D(9,3,4,12)             0.0052         -DE/DX =    0.0                 !
 ! D17   D(3,4,5,6)             -0.0064         -DE/DX =    0.0                 !
 ! D18   D(3,4,5,11)          -179.9805         -DE/DX =    0.0                 !
 ! D19   D(12,4,5,6)           179.9884         -DE/DX =    0.0                 !
 ! D20   D(12,4,5,11)            0.0142         -DE/DX =    0.0                 !
 ! D21   D(3,4,12,13)          179.9705         -DE/DX =    0.0                 !
 ! D22   D(3,4,12,14)           -0.0302         -DE/DX =    0.0                 !
 ! D23   D(5,4,12,13)           -0.024          -DE/DX =    0.0                 !
 ! D24   D(5,4,12,14)          179.9753         -DE/DX =    0.0                 !
 ! D25   D(4,5,6,1)              0.0043         -DE/DX =    0.0                 !
 ! D26   D(4,5,6,10)          -179.9944         -DE/DX =    0.0                 !
 ! D27   D(11,5,6,1)           179.9766         -DE/DX =    0.0                 !
 ! D28   D(11,5,6,10)           -0.022          -DE/DX =    0.0                 !
 ! D29   D(4,5,11,15)         -179.9805         -DE/DX =    0.0                 !
 ! D30   D(6,5,11,15)            0.045          -DE/DX =    0.0                 !
 ! D31   D(5,11,17,18)         -89.5846         -DE/DX =    0.0                 !
 ! D32   D(5,11,17,19)          90.6689         -DE/DX =    0.0                 !
 ! D33   D(16,17,18,20)        179.4433         -DE/DX =    0.0                 !
 ! D34   D(16,17,18,21)         -0.4725         -DE/DX =    0.0                 !
 ! D35   D(19,17,18,20)         -0.0888         -DE/DX =    0.0                 !
 ! D36   D(19,17,18,21)        179.9955         -DE/DX =    0.0                 !
 ! D37   D(16,17,19,22)       -179.4505         -DE/DX =    0.0                 !
 ! D38   D(16,17,19,23)          0.4658         -DE/DX =    0.0                 !
 ! D39   D(18,17,19,22)          0.0815         -DE/DX =    0.0                 !
 ! D40   D(18,17,19,23)        179.9979         -DE/DX =    0.0                 !
 ! D41   D(17,18,20,24)          0.0291         -DE/DX =    0.0                 !
 ! D42   D(17,18,20,25)       -179.9212         -DE/DX =    0.0                 !
 ! D43   D(21,18,20,24)        179.9441         -DE/DX =    0.0                 !
 ! D44   D(21,18,20,25)         -0.0062         -DE/DX =    0.0                 !
 ! D45   D(17,19,22,24)         -0.0146         -DE/DX =    0.0                 !
 ! D46   D(17,19,22,26)        179.9224         -DE/DX =    0.0                 !
 ! D47   D(23,19,22,24)       -179.9302         -DE/DX =    0.0                 !
 ! D48   D(23,19,22,26)          0.0068         -DE/DX =    0.0                 !
 ! D49   D(18,20,24,22)          0.0382         -DE/DX =    0.0                 !
 ! D50   D(18,20,24,27)       -179.9542         -DE/DX =    0.0                 !
 ! D51   D(25,20,24,22)        179.9882         -DE/DX =    0.0                 !
 ! D52   D(25,20,24,27)         -0.0041         -DE/DX =    0.0                 !
 ! D53   D(19,22,24,20)         -0.0454         -DE/DX =    0.0                 !
 ! D54   D(19,22,24,27)        179.9469         -DE/DX =    0.0                 !
 ! D55   D(26,22,24,20)       -179.9822         -DE/DX =    0.0                 !
 ! D56   D(26,22,24,27)          0.0102         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.349554    3.028684    0.008976
      2          6           0        2.731899    3.186906    0.008884
      3          6           0        3.560664    2.073673    0.003956
      4          6           0        3.020318    0.789133   -0.000881
      5          6           0        1.638800    0.670867   -0.000687
      6          6           0        0.783667    1.757504    0.004162
      7          1           0        0.699237    3.895919    0.012866
      8          1           0        3.162446    4.181617    0.012712
      9          1           0        4.639173    2.179138    0.003858
     10          1           0       -0.292302    1.635669    0.004282
     11         53           0        0.914156   -1.337510   -0.007648
     12          6           0        3.904696   -0.440383   -0.006062
     13          8           0        3.254882   -1.546098   -0.009548
     14          8           0        5.123629   -0.321004   -0.006631
     15          6           0       -1.048821   -0.738614   -0.005289
     16          6           0       -2.224880   -0.460897   -0.004277
     17          6           0       -3.608287   -0.097828   -0.002923
     18          6           0       -4.282784    0.091965    1.209476
     19          6           0       -4.288833    0.078261   -1.213990
     20          6           0       -5.622258    0.455540    1.205360
     21          1           0       -3.752830   -0.045283    2.145071
     22          6           0       -5.628321    0.441751   -1.207304
     23          1           0       -3.763499   -0.069474   -2.150610
     24          6           0       -6.295534    0.631003   -0.000324
     25          1           0       -6.141581    0.603047    2.145537
     26          1           0       -6.152324    0.578609   -2.146480
     27          1           0       -7.341874    0.915816    0.000678
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.391370   0.000000
     3  C    2.408542   1.387863   0.000000
     4  C    2.794126   2.415077   1.393571   0.000000
     5  C    2.375513   2.743248   2.379380   1.386572   0.000000
     6  C    1.391456   2.416365   2.794937   2.437289   1.382771
     7  H    1.083986   2.152773   3.392407   3.878109   3.359156
     8  H    2.148451   1.083898   2.145246   3.395486   3.827145
     9  H    3.397550   2.157155   1.083653   2.133735   3.358145
    10  H    2.153186   3.398846   3.877782   3.419080   2.158709
    11  I    4.387881   4.875941   4.317442   2.993089   2.135119
    12  C    4.308526   3.812204   2.537506   1.514549   2.523725
    13  O    4.955729   4.761847   3.632689   2.346998   2.743490
    14  O    5.046216   4.245709   2.859624   2.378309   3.623241
    15  C    4.465977   5.450115   5.399666   4.346485   3.034792
    16  C    4.995391   6.154372   6.316378   5.392096   4.026031
    17  C    5.861348   7.140558   7.490615   6.687683   5.303094
    18  C    6.464422   7.760532   8.179249   7.435477   6.071637
    19  C    6.480127   7.774944   8.190217   7.443162   6.079483
    20  C    7.527189   8.870392   9.401477   8.732721   7.363686
    21  H    6.328230   7.553942   7.909585   7.153803   5.846949
    22  C    7.540710   8.883033   9.411045   8.739285   7.370174
    23  H    6.356549   7.580080   7.929602   7.167895   5.861323
    24  C    8.012262   9.382285   9.961222   9.317194   7.934434
    25  H    8.158781   9.485792  10.044036   9.411808   8.071257
    26  H    8.180894   9.506746  10.059906   9.422594   8.081741
    27  H    8.944563  10.326607  10.963848  10.362966   8.984013
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.140099   0.000000
     8  H    3.396319   2.479722   0.000000
     9  H    3.878492   4.297734   2.488116   0.000000
    10  H    1.082846   2.468189   4.291527   4.961331   0.000000
    11  I    3.097786   5.237881   5.959529   5.122763   3.208656
    12  C    3.817280   5.392480   4.681257   2.720560   4.682402
    13  O    4.125637   6.012269   5.728504   3.974144   4.765118
    14  O    4.812024   6.112125   4.911233   2.546668   5.758559
    15  C    3.096564   4.953276   6.476401   6.392702   2.491913
    16  C    3.738012   5.247152   7.111716   7.354255   2.851406
    17  C    4.767763   5.874098   8.009788   8.556004   3.741766
    18  C    5.467699   6.381417   8.578400   9.241814   4.445161
    19  C    5.480329   6.400041   8.594409   9.252357   4.458919
    20  C    6.646342   7.295173   9.616500  10.474319   5.589608
    21  H    5.330416   6.316666   8.380613   8.941954   4.402706
    22  C    6.656760   7.311504   9.630816  10.483647   5.600578
    23  H    5.353281   6.349881   8.409545   8.961187   4.427220
    24  C    7.168271   7.719241  10.102495  11.043756   6.086720
    25  H    7.340117   7.885942  10.194116  11.103850   6.313900
    26  H    7.356835   7.912724  10.218058  11.119444   6.331114
    27  H    8.169019   8.575583  11.000287  12.047467   7.086230
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.122206   0.000000
    13  O    2.350003   1.282527   0.000000
    14  O    4.330468   1.224765   2.234519   0.000000
    15  C    2.052306   4.962486   4.378803   6.186561   0.000000
    16  C    3.259142   6.129610   5.586187   7.349841   1.208405
    17  C    4.689277   7.520788   7.014316   8.734768   2.638461
    18  C    5.525665   8.294320   7.809333   9.493685   3.553031
    19  C    5.525464   8.298312   7.810049   9.497976   3.553297
    20  C    6.885573   9.645365   9.180750  10.841864   4.879344
    21  H    5.299509   7.963741   7.483506   9.137689   3.523693
    22  C    6.885416   9.648811   9.181366  10.845637   4.879541
    23  H    5.299118   7.971064   7.484801   9.145543   3.524149
    24  C    7.473601  10.256343   9.795423  11.458780   5.422533
    25  H    7.627934  10.326945   9.877081  11.506113   5.688788
    26  H    7.627663  10.332636   9.878076  11.512400   5.689070
    27  H    8.558012  11.328047  10.878987  12.526712   6.506895
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.430257   0.000000
    18  C    2.452309   1.400314   0.000000
    19  C    2.452345   1.400297   2.423512   0.000000
    20  C    3.720921   2.412932   1.387946   2.788120   0.000000
    21  H    2.669655   2.153492   1.083986   3.403799   2.151428
    22  C    3.720949   2.412928   2.788126   1.387948   2.412711
    23  H    2.669701   2.153475   3.403806   1.084001   3.872100
    24  C    4.214556   2.784331   2.409427   2.409431   1.392035
    25  H    4.592844   3.394802   2.143021   3.872272   1.084153
    26  H    4.592866   3.394779   3.872266   2.143008   3.395725
    27  H    5.298961   3.868741   3.390863   3.390866   2.149463
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.872091   0.000000
    23  H    4.295762   2.151451   0.000000
    24  C    3.394911   1.392045   3.394937   0.000000
    25  H    2.475170   3.395732   4.956252   2.151558   0.000000
    26  H    4.956230   1.084140   2.475179   2.151567   4.292099
    27  H    4.289915   2.149469   4.289942   1.084411   2.477690
                   26         27
    26  H    0.000000
    27  H    2.477705   0.000000
 Stoichiometry    C15H9IO2
 Framework group  C1[X(C15H9IO2)]
 Deg. of freedom    75
 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        1.321687    3.058367   -0.004790
      2          6           0        2.702687    3.227921   -0.005681
      3          6           0        3.540557    2.121514   -0.004392
      4          6           0        3.010768    0.832578   -0.002138
      5          6           0        1.630266    0.702984   -0.001367
      6          6           0        0.766247    1.782579   -0.002590
      7          1           0        0.664276    3.920246   -0.005744
      8          1           0        3.125058    4.226136   -0.007342
      9          1           0        4.618164    2.235821   -0.005013
     10          1           0       -0.308687    1.651924   -0.001855
     11         53           0        0.922122   -1.311278    0.002764
     12          6           0        3.905202   -0.389652   -0.000455
     13          8           0        3.264482   -1.500663    0.002151
     14          8           0        5.123115   -0.260282   -0.001617
     15          6           0       -1.045702   -0.728502    0.001692
     16          6           0       -2.224000   -0.460441    0.001098
     17          6           0       -3.610338   -0.108732    0.000362
     18          6           0       -4.286493    0.082237    1.211652
     19          6           0       -4.292182    0.055053   -1.211701
     20          6           0       -5.628904    0.434783    1.205445
     21          1           0       -3.755526   -0.045471    2.148023
     22          6           0       -5.634608    0.407573   -1.207105
     23          1           0       -3.765559   -0.093556   -2.147458
     24          6           0       -6.303474    0.598031   -0.001230
     25          1           0       -6.149515    0.583233    2.144761
     26          1           0       -6.159620    0.534920   -2.147055
     27          1           0       -7.352115    0.874252   -0.001867
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.6786682           0.1455348           0.1251016

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

            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)
       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)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- **********-176.61552-165.98474-165.98349-165.98191
 Alpha  occ. eigenvalues --  -36.03760 -31.51971 -31.51545 -31.51088 -23.16290
 Alpha  occ. eigenvalues --  -23.16243 -23.15914 -23.15617 -23.15570 -19.22946
 Alpha  occ. eigenvalues --  -19.20481 -10.39561 -10.35425 -10.32528 -10.31472
 Alpha  occ. eigenvalues --  -10.31423 -10.31040 -10.31039 -10.30472 -10.30318
 Alpha  occ. eigenvalues --  -10.30244 -10.30243 -10.29996 -10.29793 -10.29578
 Alpha  occ. eigenvalues --  -10.29570  -6.54429  -4.95039  -4.94197  -4.93055
 Alpha  occ. eigenvalues --   -2.20531  -2.20418  -2.19400  -2.18689  -2.18532
 Alpha  occ. eigenvalues --   -1.16286  -1.07440  -0.98809  -0.98004  -0.90660
 Alpha  occ. eigenvalues --   -0.88638  -0.87436  -0.85997  -0.85030  -0.80771
 Alpha  occ. eigenvalues --   -0.73443  -0.72752  -0.71190  -0.70642  -0.65481
 Alpha  occ. eigenvalues --   -0.64298  -0.61733  -0.57745  -0.57180  -0.56831
 Alpha  occ. eigenvalues --   -0.55690  -0.54374  -0.52994  -0.52959  -0.52251
 Alpha  occ. eigenvalues --   -0.51851  -0.51631  -0.48694  -0.47841  -0.47624
 Alpha  occ. eigenvalues --   -0.45745  -0.44602  -0.44216  -0.43646  -0.43006
 Alpha  occ. eigenvalues --   -0.40974  -0.37751  -0.36626  -0.36066  -0.34757
 Alpha  occ. eigenvalues --   -0.34483  -0.34124  -0.32982  -0.32485
 Alpha virt. eigenvalues --   -0.00309   0.01781   0.03534   0.03854   0.04556
 Alpha virt. eigenvalues --    0.06083   0.06460   0.07439   0.08356   0.08429
 Alpha virt. eigenvalues --    0.08524   0.09052   0.09572   0.10206   0.10271
 Alpha virt. eigenvalues --    0.10890   0.10976   0.11066   0.11945   0.12463
 Alpha virt. eigenvalues --    0.13133   0.13363   0.13618   0.13678   0.13845
 Alpha virt. eigenvalues --    0.14552   0.14816   0.15218   0.15382   0.16851
 Alpha virt. eigenvalues --    0.17101   0.17901   0.18101   0.18186   0.18809
 Alpha virt. eigenvalues --    0.19775   0.20232   0.20244   0.20773   0.20797
 Alpha virt. eigenvalues --    0.20882   0.21521   0.22310   0.22490   0.22579
 Alpha virt. eigenvalues --    0.23076   0.23733   0.24241   0.24439   0.24625
 Alpha virt. eigenvalues --    0.25167   0.25687   0.26085   0.26909   0.26959
 Alpha virt. eigenvalues --    0.27170   0.27617   0.28163   0.28558   0.28732
 Alpha virt. eigenvalues --    0.28952   0.29115   0.29278   0.29806   0.30266
 Alpha virt. eigenvalues --    0.30834   0.31391   0.31687   0.32043   0.32137
 Alpha virt. eigenvalues --    0.32503   0.33340   0.33348   0.33715   0.34310
 Alpha virt. eigenvalues --    0.34492   0.35416   0.35709   0.35971   0.36490
 Alpha virt. eigenvalues --    0.36781   0.37009   0.38075   0.38131   0.38914
 Alpha virt. eigenvalues --    0.40050   0.40539   0.41025   0.42279   0.42446
 Alpha virt. eigenvalues --    0.43204   0.43581   0.44167   0.45288   0.45553
 Alpha virt. eigenvalues --    0.47804   0.48985   0.49213   0.50881   0.51969
 Alpha virt. eigenvalues --    0.53824   0.54916   0.55368   0.56034   0.57175
 Alpha virt. eigenvalues --    0.59033   0.59444   0.60450   0.60465   0.61288
 Alpha virt. eigenvalues --    0.61648   0.61663   0.62097   0.62794   0.63097
 Alpha virt. eigenvalues --    0.63332   0.64069   0.65944   0.66722   0.67060
 Alpha virt. eigenvalues --    0.68877   0.69217   0.69918   0.70348   0.70396
 Alpha virt. eigenvalues --    0.71218   0.71591   0.71673   0.72328   0.73657
 Alpha virt. eigenvalues --    0.73816   0.74932   0.75660   0.76155   0.76859
 Alpha virt. eigenvalues --    0.77460   0.77643   0.79096   0.79285   0.79989
 Alpha virt. eigenvalues --    0.80637   0.80881   0.82081   0.82483   0.83376
 Alpha virt. eigenvalues --    0.83743   0.86037   0.86853   0.87742   0.88060
 Alpha virt. eigenvalues --    0.89004   0.90490   0.90778   0.91951   0.92047
 Alpha virt. eigenvalues --    0.93130   0.93808   0.93966   0.95491   0.95979
 Alpha virt. eigenvalues --    0.96383   0.98284   0.98468   1.00194   1.01041
 Alpha virt. eigenvalues --    1.01970   1.02710   1.03113   1.05798   1.06326
 Alpha virt. eigenvalues --    1.06993   1.07037   1.07772   1.09485   1.11195
 Alpha virt. eigenvalues --    1.11845   1.13020   1.14481   1.14846   1.15347
 Alpha virt. eigenvalues --    1.15431   1.17129   1.17528   1.18218   1.19023
 Alpha virt. eigenvalues --    1.19199   1.20582   1.20807   1.22076   1.25806
 Alpha virt. eigenvalues --    1.26028   1.26626   1.29721   1.31242   1.34091
 Alpha virt. eigenvalues --    1.34989   1.39021   1.39784   1.41903   1.43652
 Alpha virt. eigenvalues --    1.45999   1.48139   1.50424   1.52686   1.54063
 Alpha virt. eigenvalues --    1.57178   1.57689   1.58152   1.58703   1.58983
 Alpha virt. eigenvalues --    1.60569   1.60623   1.61392   1.61687   1.62360
 Alpha virt. eigenvalues --    1.65038   1.65322   1.66614   1.66644   1.67515
 Alpha virt. eigenvalues --    1.67582   1.68408   1.73039   1.74018   1.75020
 Alpha virt. eigenvalues --    1.75353   1.75509   1.77364   1.79560   1.81291
 Alpha virt. eigenvalues --    1.82349   1.82408   1.83320   1.83874   1.84901
 Alpha virt. eigenvalues --    1.85935   1.89995   1.90698   1.91962   1.92702
 Alpha virt. eigenvalues --    1.97503   1.98367   1.99581   2.00417   2.00671
 Alpha virt. eigenvalues --    2.00741   2.02039   2.02703   2.02873   2.04034
 Alpha virt. eigenvalues --    2.04255   2.05559   2.05729   2.06002   2.06667
 Alpha virt. eigenvalues --    2.08204   2.09602   2.11037   2.14164   2.14734
 Alpha virt. eigenvalues --    2.15640   2.16552   2.17354   2.26169   2.28510
 Alpha virt. eigenvalues --    2.29792   2.32896   2.35234   2.41996   2.43064
 Alpha virt. eigenvalues --    2.45578   2.48004   2.49234   2.49423   2.49680
 Alpha virt. eigenvalues --    2.51852   2.52887   2.53911   2.59887   2.66707
 Alpha virt. eigenvalues --    2.67895   2.71542   2.73216   2.74527   2.74571
 Alpha virt. eigenvalues --    2.75719   2.77344   2.78378   2.79859   2.80302
 Alpha virt. eigenvalues --    2.81645   2.82612   2.83981   2.84358   2.85063
 Alpha virt. eigenvalues --    2.85485   2.86208   2.87468   2.89079   2.89355
 Alpha virt. eigenvalues --    2.89512   2.90251   2.91660   2.91882   2.92727
 Alpha virt. eigenvalues --    2.94054   2.96349   2.96502   2.98895   2.99787
 Alpha virt. eigenvalues --    3.00674   3.02148   3.02275   3.06700   3.07101
 Alpha virt. eigenvalues --    3.07924   3.13480   3.14238   3.16134   3.18670
 Alpha virt. eigenvalues --    3.18994   3.19263   3.22283   3.28600   3.30047
 Alpha virt. eigenvalues --    3.31011   3.35374   3.37656   3.43719   3.44112
 Alpha virt. eigenvalues --    3.47871   3.48478   3.48502   3.52627   3.59209
 Alpha virt. eigenvalues --    3.61125   3.61648   3.62914   3.66320   3.70007
 Alpha virt. eigenvalues --    3.71714   3.73326   3.78764   3.83638   3.92732
 Alpha virt. eigenvalues --    4.07965   4.08085   4.11430   4.12620   4.14131
 Alpha virt. eigenvalues --    4.16802   4.19355   4.20443   4.24650   4.26138
 Alpha virt. eigenvalues --    4.32024   4.32420   4.35662   4.43141   4.62309
 Alpha virt. eigenvalues --    4.72895   4.93544   4.94022   5.13760   5.18107
 Alpha virt. eigenvalues --    5.30422   5.35903   5.73649   6.01049   6.14564
 Alpha virt. eigenvalues --    6.28591   6.45228  23.54009  23.64441  23.83138
 Alpha virt. eigenvalues --   23.98915  24.05060  24.07864  24.08155  24.10471
 Alpha virt. eigenvalues --   24.19428  24.20049  24.22325  24.23284  24.32197
 Alpha virt. eigenvalues --   24.32601  25.07176  28.13421  28.49287  28.56098
 Alpha virt. eigenvalues --   28.62278  28.64524  28.65796  28.75363  28.79376
 Alpha virt. eigenvalues --   28.90696  50.07132  50.21800 128.01996 128.10140
 Alpha virt. eigenvalues --  128.19553 151.883501902.29446
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    9.342869  -0.872628   1.205544   0.407592  -2.296496  -1.920628
     2  C   -0.872628   8.720856  -4.105714  -0.207816   1.369794   0.912653
     3  C    1.205544  -4.105714  18.018658  -0.892904  -5.505989  -1.999406
     4  C    0.407592  -0.207816  -0.892904  10.319469  -0.029226  -2.487088
     5  C   -2.296496   1.369794  -5.505989  -0.029226  13.701383  -1.652560
     6  C   -1.920628   0.912653  -1.999406  -2.487088  -1.652560  13.141987
     7  H    0.394116   0.006620  -0.030985   0.000836  -0.016107   0.006854
     8  H   -0.016860   0.434450  -0.055082   0.017111  -0.009086  -0.014031
     9  H   -0.004847  -0.046332   0.474732  -0.084542  -0.000249   0.002723
    10  H   -0.071404  -0.008668  -0.003275   0.012052  -0.047829   0.466633
    11  I   -0.002244  -0.024551   0.001167  -0.256014   0.341147   0.078401
    12  C    0.307868  -0.098704  -0.237689  -0.682815  -0.355953  -0.713459
    13  O   -0.049064   0.062246  -0.198649  -0.366818   0.218793   0.267888
    14  O    0.008717   0.083880  -0.098044  -0.214114   0.016177   0.001981
    15  C    0.051890  -0.112213   0.276810   0.650741   0.208050  -1.024056
    16  C   -0.284824   0.220089  -0.373669  -0.893623  -0.441269   1.698356
    17  C    0.068725  -0.092922   0.134671   0.345007   0.303940  -0.727992
    18  C   -0.002585  -0.002021  -0.000692   0.000910  -0.024053   0.026838
    19  C    0.001656  -0.001967  -0.000757   0.001196  -0.031535   0.031810
    20  C   -0.000996  -0.002435   0.002030   0.007733   0.031848  -0.034583
    21  H    0.000010   0.000034  -0.000053  -0.000240  -0.001405   0.001533
    22  C   -0.000578  -0.002411   0.002026   0.007774   0.031736  -0.034786
    23  H   -0.000007   0.000033  -0.000051  -0.000238  -0.001330   0.001456
    24  C    0.002260  -0.000037  -0.000118  -0.000114  -0.008238   0.008418
    25  H    0.000019   0.000002  -0.000001  -0.000006  -0.000083   0.000069
    26  H    0.000018   0.000002  -0.000001  -0.000006  -0.000082   0.000069
    27  H    0.000005   0.000000  -0.000000  -0.000001  -0.000009   0.000001
               7          8          9         10         11         12
     1  C    0.394116  -0.016860  -0.004847  -0.071404  -0.002244   0.307868
     2  C    0.006620   0.434450  -0.046332  -0.008668  -0.024551  -0.098704
     3  C   -0.030985  -0.055082   0.474732  -0.003275   0.001167  -0.237689
     4  C    0.000836   0.017111  -0.084542   0.012052  -0.256014  -0.682815
     5  C   -0.016107  -0.009086  -0.000249  -0.047829   0.341147  -0.355953
     6  C    0.006854  -0.014031   0.002723   0.466633   0.078401  -0.713459
     7  H    0.443450  -0.004877  -0.000063  -0.005418  -0.000052   0.000172
     8  H   -0.004877   0.445235  -0.004359  -0.000074   0.000044   0.005762
     9  H   -0.000063  -0.004359   0.439549   0.000022  -0.000121   0.015547
    10  H   -0.005418  -0.000074   0.000022   0.436785  -0.009715   0.005688
    11  I   -0.000052   0.000044  -0.000121  -0.009715  51.720518   0.021168
    12  C    0.000172   0.005762   0.015547   0.005688   0.021168   7.185734
    13  O    0.000029   0.000021  -0.000223   0.000128  -0.001129   0.116870
    14  O   -0.000014   0.000093   0.007977   0.000037  -0.000608   0.541580
    15  C   -0.000674   0.000004   0.000036  -0.015033   0.250751  -0.059714
    16  C    0.004216  -0.000059   0.000055   0.014653  -0.065178   0.010920
    17  C   -0.001834   0.000018  -0.000014  -0.004391  -0.035022  -0.004489
    18  C    0.000044  -0.000000   0.000000  -0.002414   0.003516   0.001169
    19  C    0.000041   0.000000   0.000000  -0.002670   0.003566   0.001299
    20  C   -0.000053   0.000000  -0.000000   0.000318   0.002153  -0.000066
    21  H   -0.000000   0.000000   0.000000  -0.000013  -0.000028   0.000013
    22  C   -0.000053   0.000000  -0.000000   0.000269   0.002157  -0.000062
    23  H   -0.000000   0.000000   0.000000  -0.000011  -0.000028   0.000012
    24  C    0.000012  -0.000000   0.000000  -0.000275   0.000026   0.000059
    25  H    0.000000  -0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000  -0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000  -0.000000   0.000000  -0.000000   0.000000  -0.000000
              13         14         15         16         17         18
     1  C   -0.049064   0.008717   0.051890  -0.284824   0.068725  -0.002585
     2  C    0.062246   0.083880  -0.112213   0.220089  -0.092922  -0.002021
     3  C   -0.198649  -0.098044   0.276810  -0.373669   0.134671  -0.000692
     4  C   -0.366818  -0.214114   0.650741  -0.893623   0.345007   0.000910
     5  C    0.218793   0.016177   0.208050  -0.441269   0.303940  -0.024053
     6  C    0.267888   0.001981  -1.024056   1.698356  -0.727992   0.026838
     7  H    0.000029  -0.000014  -0.000674   0.004216  -0.001834   0.000044
     8  H    0.000021   0.000093   0.000004  -0.000059   0.000018  -0.000000
     9  H   -0.000223   0.007977   0.000036   0.000055  -0.000014   0.000000
    10  H    0.000128   0.000037  -0.015033   0.014653  -0.004391  -0.002414
    11  I   -0.001129  -0.000608   0.250751  -0.065178  -0.035022   0.003516
    12  C    0.116870   0.541580  -0.059714   0.010920  -0.004489   0.001169
    13  O    8.547980  -0.130425  -0.035658   0.029045  -0.005906   0.000142
    14  O   -0.130425   8.225094   0.001398  -0.000913   0.000185   0.000002
    15  C   -0.035658   0.001398   7.793759  -2.417765   1.231379  -0.229647
    16  C    0.029045  -0.000913  -2.417765  11.156180  -3.435073   0.304193
    17  C   -0.005906   0.000185   1.231379  -3.435073   8.758131  -0.619191
    18  C    0.000142   0.000002  -0.229647   0.304193  -0.619191  12.139297
    19  C    0.000137   0.000002  -0.232698   0.325187  -0.614961  -4.238483
    20  C   -0.000035   0.000001   0.195168  -0.364042   0.399654  -2.172708
    21  H   -0.000000   0.000000  -0.005738   0.042355  -0.066547   0.476048
    22  C   -0.000035   0.000001   0.196289  -0.369049   0.397194   0.888907
    23  H   -0.000000   0.000000  -0.005721   0.042358  -0.066614  -0.013232
    24  C    0.000003  -0.000000  -0.019818  -0.141922  -0.361140   0.073027
    25  H    0.000000  -0.000000  -0.000418   0.005705   0.015153  -0.046894
    26  H    0.000000  -0.000000  -0.000421   0.005706   0.015136  -0.004104
    27  H    0.000000  -0.000000  -0.000095   0.004411   0.016186  -0.018346
              19         20         21         22         23         24
     1  C    0.001656  -0.000996   0.000010  -0.000578  -0.000007   0.002260
     2  C   -0.001967  -0.002435   0.000034  -0.002411   0.000033  -0.000037
     3  C   -0.000757   0.002030  -0.000053   0.002026  -0.000051  -0.000118
     4  C    0.001196   0.007733  -0.000240   0.007774  -0.000238  -0.000114
     5  C   -0.031535   0.031848  -0.001405   0.031736  -0.001330  -0.008238
     6  C    0.031810  -0.034583   0.001533  -0.034786   0.001456   0.008418
     7  H    0.000041  -0.000053  -0.000000  -0.000053  -0.000000   0.000012
     8  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000000
     9  H    0.000000  -0.000000   0.000000  -0.000000   0.000000   0.000000
    10  H   -0.002670   0.000318  -0.000013   0.000269  -0.000011  -0.000275
    11  I    0.003566   0.002153  -0.000028   0.002157  -0.000028   0.000026
    12  C    0.001299  -0.000066   0.000013  -0.000062   0.000012   0.000059
    13  O    0.000137  -0.000035  -0.000000  -0.000035  -0.000000   0.000003
    14  O    0.000002   0.000001   0.000000   0.000001   0.000000  -0.000000
    15  C   -0.232698   0.195168  -0.005738   0.196289  -0.005721  -0.019818
    16  C    0.325187  -0.364042   0.042355  -0.369049   0.042358  -0.141922
    17  C   -0.614961   0.399654  -0.066547   0.397194  -0.066614  -0.361140
    18  C   -4.238483  -2.172708   0.476048   0.888907  -0.013232   0.073027
    19  C   12.104962   0.894115  -0.013129  -2.157693   0.476097   0.060110
    20  C    0.894115   6.825266  -0.064351  -0.190932  -0.006833   0.338560
    21  H   -0.013129  -0.064351   0.444541  -0.006804  -0.000021   0.000946
    22  C   -2.157693  -0.190932  -0.006804   6.818208  -0.064271   0.343096
    23  H    0.476097  -0.006833  -0.000021  -0.064271   0.444555   0.000966
    24  C    0.060110   0.338560   0.000946   0.343096   0.000966   5.547332
    25  H   -0.004183   0.422147  -0.004177  -0.008765   0.000026  -0.019871
    26  H   -0.047055  -0.008798   0.000026   0.422188  -0.004177  -0.019775
    27  H   -0.018314  -0.022963  -0.000066  -0.022955  -0.000066   0.426220
              25         26         27
     1  C    0.000019   0.000018   0.000005
     2  C    0.000002   0.000002   0.000000
     3  C   -0.000001  -0.000001  -0.000000
     4  C   -0.000006  -0.000006  -0.000001
     5  C   -0.000083  -0.000082  -0.000009
     6  C    0.000069   0.000069   0.000001
     7  H    0.000000   0.000000   0.000000
     8  H   -0.000000  -0.000000  -0.000000
     9  H    0.000000   0.000000   0.000000
    10  H    0.000000   0.000000  -0.000000
    11  I    0.000000   0.000000   0.000000
    12  C    0.000000   0.000000  -0.000000
    13  O    0.000000   0.000000   0.000000
    14  O   -0.000000  -0.000000  -0.000000
    15  C   -0.000418  -0.000421  -0.000095
    16  C    0.005705   0.005706   0.004411
    17  C    0.015153   0.015136   0.016186
    18  C   -0.046894  -0.004104  -0.018346
    19  C   -0.004183  -0.047055  -0.018314
    20  C    0.422147  -0.008798  -0.022963
    21  H   -0.004177   0.000026  -0.000066
    22  C   -0.008765   0.422188  -0.022955
    23  H    0.000026  -0.004177  -0.000066
    24  C   -0.019871  -0.019775   0.426220
    25  H    0.448834  -0.000063  -0.004667
    26  H   -0.000063   0.448832  -0.004667
    27  H   -0.004667  -0.004667   0.446803
 Mulliken charges:
               1
     1  C   -0.268128
     2  C   -0.232237
     3  C   -0.612558
     4  C    0.345143
     5  C    0.198634
     6  C   -0.039079
     7  H    0.203743
     8  H    0.201691
     9  H    0.200111
    10  H    0.234603
    11  I    0.970074
    12  C   -0.060910
    13  O   -0.455338
    14  O   -0.443006
    15  C   -0.696604
    16  C    0.923956
    17  C    0.350716
    18  C   -0.539722
    19  C   -0.536734
    20  C   -0.250199
    21  H    0.197066
    22  C   -0.251452
    23  H    0.197098
    24  C   -0.229726
    25  H    0.197170
    26  H    0.197169
    27  H    0.198522
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.064385
     2  C   -0.030546
     3  C   -0.412448
     4  C    0.345143
     5  C    0.198634
     6  C    0.195524
    11  I    0.970074
    12  C   -0.060910
    13  O   -0.455338
    14  O   -0.443006
    15  C   -0.696604
    16  C    0.923956
    17  C    0.350716
    18  C   -0.342656
    19  C   -0.339636
    20  C   -0.053029
    22  C   -0.054284
    24  C   -0.031204
 Electronic spatial extent (au):  <R**2>=           8025.8166
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=            -13.0711    Y=              3.6933    Z=              0.0000  Tot=             13.5829
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -155.1300   YY=           -115.0304   ZZ=           -119.6695
   XY=             10.8800   XZ=              0.0324   YZ=              0.0950
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -25.1867   YY=             14.9129   ZZ=             10.2738
   XY=             10.8800   XZ=              0.0324   YZ=              0.0950
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -414.8674  YYY=            -25.8503  ZZZ=              0.1745  XYY=             49.1373
  XXY=             83.1434  XXZ=             -0.2822  XZZ=            -15.1490  YZZ=            -29.7392
  YYZ=              0.0204  XYZ=             -0.6452
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -9087.8905 YYYY=          -1370.2209 ZZZZ=           -353.6782 XXXY=            -17.2019
 XXXZ=              2.8667 YYYX=             66.8189 YYYZ=             -0.7396 ZZZX=              0.4894
 ZZZY=              0.7287 XXYY=          -1797.1923 XXZZ=          -1378.6671 YYZZ=           -362.4412
 XXYZ=              2.9240 YYXZ=             -0.6841 ZZXY=            -57.8787
 N-N= 1.774218048611D+03 E-N=-2.166489113340D+04  KE= 7.643492091305D+03
 1\1\GINC-SSKY0944\FOpt\RwB97XD\Gen\C15H9I1O2\JVALEGRE@COLOSTATE.EDU\08
 -Mar-2019\0\\# opt=maxcycles=200 freq=noraman wb97xd/gen geom=connecti
 vity scrf=(solvent=n,n-DiMethylAcetamide,smd)\\Title Card Required\\0,
 1\C,1.3495543761,3.0286842919,0.0089762637\C,2.7318987464,3.1869062564
 ,0.0088837384\C,3.5606638076,2.0736729574,0.0039557947\C,3.0203184322,
 0.7891331885,-0.0008806847\C,1.6387996391,0.670866758,-0.0006871564\C,
 0.7836673756,1.757503946,0.0041620448\H,0.6992369507,3.8959193958,0.01
 28658158\H,3.1624456998,4.1816165438,0.0127122562\H,4.6391726898,2.179
 1378825,0.0038580663\H,-0.2923024549,1.6356686213,0.0042818574\I,0.914
 1555023,-1.337509905,-0.0076478613\C,3.9046955553,-0.4403829358,-0.006
 0624447\O,3.254882493,-1.5460982472,-0.0095484263\O,5.123628713,-0.321
 0041453,-0.0066314341\C,-1.0488213277,-0.7386141761,-0.0052889088\C,-2
 .2248802654,-0.4608965778,-0.0042769682\C,-3.60828672,-0.0978275257,-0
 .0029227609\C,-4.2827839912,0.0919648982,1.209476198\C,-4.2888325864,0
 .0782614341,-1.2139896174\C,-5.6222576568,0.4555397647,1.2053599767\H,
 -3.7528296871,-0.0452833121,2.1450705528\C,-5.6283214215,0.44175143,-1
 .2073040712\H,-3.7634990498,-0.0694737556,-2.1506099771\C,-6.295533897
 5,0.6310025644,-0.0003237707\H,-6.1415807055,0.6030472518,2.1455366694
 \H,-6.1523236602,0.5786092943,-2.1464797142\H,-7.3418735567,0.91581610
 16,0.000677562\\Version=ES64L-G16RevB.01\State=1-A\HF=-7646.9656645\RM
 SD=4.311e-09\RMSF=8.550e-06\Dipole=-5.1304726,1.4951647,0.0085835\Quad
 rupole=-18.5909693,10.9517906,7.6391787,8.3322151,0.0723538,0.0883046\
 PG=C01 [X(C15H9I1O2)]\\@


 THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES 
 BUT IN HAVING NEW EYES.
                                                    -- MARCEL PROUST
 Job cpu time:       0 days  7 hours 55 minutes 16.9 seconds.
 Elapsed time:       0 days  0 hours 20 minutes 19.0 seconds.
 File lengths (MBytes):  RWF=    472 Int=      0 D2E=      0 Chk=     32 Scr=     16
 Normal termination of Gaussian 16 at Fri Mar  8 12:42:05 2019.
 Link1:  Proceeding to internal job step number  2.
 -------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq
 -------------------------------------------------------------------
 1/6=200,10=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=200,10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "Aro_anti_DATS_NH_TS_opt.chk"
 -------------------
 Title Card Required
 -------------------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.  (old form).
 C,0,1.3495543761,3.0286842919,0.0089762637
 C,0,2.7318987464,3.1869062564,0.0088837384
 C,0,3.5606638076,2.0736729574,0.0039557947
 C,0,3.0203184322,0.7891331885,-0.0008806847
 C,0,1.6387996391,0.670866758,-0.0006871564
 C,0,0.7836673756,1.757503946,0.0041620448
 H,0,0.6992369507,3.8959193958,0.0128658158
 H,0,3.1624456998,4.1816165438,0.0127122562
 H,0,4.6391726898,2.1791378825,0.0038580663
 H,0,-0.2923024549,1.6356686213,0.0042818574
 I,0,0.9141555023,-1.337509905,-0.0076478613
 C,0,3.9046955553,-0.4403829358,-0.0060624447
 O,0,3.254882493,-1.5460982472,-0.0095484263
 O,0,5.123628713,-0.3210041453,-0.0066314341
 C,0,-1.0488213277,-0.7386141761,-0.0052889088
 C,0,-2.2248802654,-0.4608965778,-0.0042769682
 C,0,-3.60828672,-0.0978275257,-0.0029227609
 C,0,-4.2827839912,0.0919648982,1.209476198
 C,0,-4.2888325864,0.0782614341,-1.2139896174
 C,0,-5.6222576568,0.4555397647,1.2053599767
 H,0,-3.7528296871,-0.0452833121,2.1450705528
 C,0,-5.6283214215,0.44175143,-1.2073040712
 H,0,-3.7634990498,-0.0694737556,-2.1506099771
 C,0,-6.2955338975,0.6310025644,-0.0003237707
 H,0,-6.1415807055,0.6030472518,2.1455366694
 H,0,-6.1523236602,0.5786092943,-2.1464797142
 H,0,-7.3418735567,0.9158161016,0.000677562
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3914         calculate D2E/DX2 analytically  !
 ! R2    R(1,6)                  1.3915         calculate D2E/DX2 analytically  !
 ! R3    R(1,7)                  1.084          calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.3879         calculate D2E/DX2 analytically  !
 ! R5    R(2,8)                  1.0839         calculate D2E/DX2 analytically  !
 ! R6    R(3,4)                  1.3936         calculate D2E/DX2 analytically  !
 ! R7    R(3,9)                  1.0837         calculate D2E/DX2 analytically  !
 ! R8    R(4,5)                  1.3866         calculate D2E/DX2 analytically  !
 ! R9    R(4,12)                 1.5145         calculate D2E/DX2 analytically  !
 ! R10   R(5,6)                  1.3828         calculate D2E/DX2 analytically  !
 ! R11   R(5,11)                 2.1351         calculate D2E/DX2 analytically  !
 ! R12   R(6,10)                 1.0828         calculate D2E/DX2 analytically  !
 ! R13   R(11,15)                2.0523         calculate D2E/DX2 analytically  !
 ! R14   R(12,13)                1.2825         calculate D2E/DX2 analytically  !
 ! R15   R(12,14)                1.2248         calculate D2E/DX2 analytically  !
 ! R16   R(15,16)                1.2084         calculate D2E/DX2 analytically  !
 ! R17   R(16,17)                1.4303         calculate D2E/DX2 analytically  !
 ! R18   R(17,18)                1.4003         calculate D2E/DX2 analytically  !
 ! R19   R(17,19)                1.4003         calculate D2E/DX2 analytically  !
 ! R20   R(18,20)                1.3879         calculate D2E/DX2 analytically  !
 ! R21   R(18,21)                1.084          calculate D2E/DX2 analytically  !
 ! R22   R(19,22)                1.3879         calculate D2E/DX2 analytically  !
 ! R23   R(19,23)                1.084          calculate D2E/DX2 analytically  !
 ! R24   R(20,24)                1.392          calculate D2E/DX2 analytically  !
 ! R25   R(20,25)                1.0842         calculate D2E/DX2 analytically  !
 ! R26   R(22,24)                1.392          calculate D2E/DX2 analytically  !
 ! R27   R(22,26)                1.0841         calculate D2E/DX2 analytically  !
 ! R28   R(24,27)                1.0844         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,6)              120.5264         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,7)              120.3355         calculate D2E/DX2 analytically  !
 ! A3    A(6,1,7)              119.1381         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              120.1366         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,8)              119.9341         calculate D2E/DX2 analytically  !
 ! A6    A(3,2,8)              119.9292         calculate D2E/DX2 analytically  !
 ! A7    A(2,3,4)              120.5198         calculate D2E/DX2 analytically  !
 ! A8    A(2,3,9)              121.0812         calculate D2E/DX2 analytically  !
 ! A9    A(4,3,9)              118.3991         calculate D2E/DX2 analytically  !
 ! A10   A(3,4,5)              117.7069         calculate D2E/DX2 analytically  !
 ! A11   A(3,4,12)             121.4591         calculate D2E/DX2 analytically  !
 ! A12   A(5,4,12)             120.8339         calculate D2E/DX2 analytically  !
 ! A13   A(4,5,6)              123.3079         calculate D2E/DX2 analytically  !
 ! A14   A(4,5,11)             114.7328         calculate D2E/DX2 analytically  !
 ! A15   A(6,5,11)             121.9593         calculate D2E/DX2 analytically  !
 ! A16   A(1,6,5)              117.8023         calculate D2E/DX2 analytically  !
 ! A17   A(1,6,10)             120.4571         calculate D2E/DX2 analytically  !
 ! A18   A(5,6,10)             121.7406         calculate D2E/DX2 analytically  !
 ! A19   A(5,11,15)             92.873          calculate D2E/DX2 analytically  !
 ! A20   A(4,12,13)            113.8312         calculate D2E/DX2 analytically  !
 ! A21   A(4,12,14)            120.1334         calculate D2E/DX2 analytically  !
 ! A22   A(13,12,14)           126.0354         calculate D2E/DX2 analytically  !
 ! A23   A(16,17,18)           120.0743         calculate D2E/DX2 analytically  !
 ! A24   A(16,17,19)           120.0784         calculate D2E/DX2 analytically  !
 ! A25   A(18,17,19)           119.8456         calculate D2E/DX2 analytically  !
 ! A26   A(17,18,20)           119.8539         calculate D2E/DX2 analytically  !
 ! A27   A(17,18,21)           119.6455         calculate D2E/DX2 analytically  !
 ! A28   A(20,18,21)           120.5006         calculate D2E/DX2 analytically  !
 ! A29   A(17,19,22)           119.8545         calculate D2E/DX2 analytically  !
 ! A30   A(17,19,23)           119.6441         calculate D2E/DX2 analytically  !
 ! A31   A(22,19,23)           120.5013         calculate D2E/DX2 analytically  !
 ! A32   A(18,20,24)           120.1562         calculate D2E/DX2 analytically  !
 ! A33   A(18,20,25)           119.693          calculate D2E/DX2 analytically  !
 ! A34   A(24,20,25)           120.1508         calculate D2E/DX2 analytically  !
 ! A35   A(19,22,24)           120.1556         calculate D2E/DX2 analytically  !
 ! A36   A(19,22,26)           119.6926         calculate D2E/DX2 analytically  !
 ! A37   A(24,22,26)           120.1518         calculate D2E/DX2 analytically  !
 ! A38   A(20,24,22)           120.1341         calculate D2E/DX2 analytically  !
 ! A39   A(20,24,27)           119.9331         calculate D2E/DX2 analytically  !
 ! A40   A(22,24,27)           119.9328         calculate D2E/DX2 analytically  !
 ! A41   L(11,15,16,1,-1)      183.6802         calculate D2E/DX2 analytically  !
 ! A42   L(15,16,17,7,-1)      178.5812         calculate D2E/DX2 analytically  !
 ! A43   L(11,15,16,1,-2)      179.9954         calculate D2E/DX2 analytically  !
 ! A44   L(15,16,17,7,-2)      180.0009         calculate D2E/DX2 analytically  !
 ! D1    D(6,1,2,3)              0.0006         calculate D2E/DX2 analytically  !
 ! D2    D(6,1,2,8)           -179.9967         calculate D2E/DX2 analytically  !
 ! D3    D(7,1,2,3)            179.9971         calculate D2E/DX2 analytically  !
 ! D4    D(7,1,2,8)             -0.0002         calculate D2E/DX2 analytically  !
 ! D5    D(2,1,6,5)             -0.0013         calculate D2E/DX2 analytically  !
 ! D6    D(2,1,6,10)           179.9974         calculate D2E/DX2 analytically  !
 ! D7    D(7,1,6,5)           -179.9978         calculate D2E/DX2 analytically  !
 ! D8    D(7,1,6,10)             0.0009         calculate D2E/DX2 analytically  !
 ! D9    D(1,2,3,4)             -0.0028         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,3,9)           -179.9971         calculate D2E/DX2 analytically  !
 ! D11   D(8,2,3,4)            179.9945         calculate D2E/DX2 analytically  !
 ! D12   D(8,2,3,9)              0.0002         calculate D2E/DX2 analytically  !
 ! D13   D(2,3,4,5)              0.0055         calculate D2E/DX2 analytically  !
 ! D14   D(2,3,4,12)          -179.9892         calculate D2E/DX2 analytically  !
 ! D15   D(9,3,4,5)            179.9999         calculate D2E/DX2 analytically  !
 ! D16   D(9,3,4,12)             0.0052         calculate D2E/DX2 analytically  !
 ! D17   D(3,4,5,6)             -0.0064         calculate D2E/DX2 analytically  !
 ! D18   D(3,4,5,11)          -179.9805         calculate D2E/DX2 analytically  !
 ! D19   D(12,4,5,6)           179.9884         calculate D2E/DX2 analytically  !
 ! D20   D(12,4,5,11)            0.0142         calculate D2E/DX2 analytically  !
 ! D21   D(3,4,12,13)          179.9705         calculate D2E/DX2 analytically  !
 ! D22   D(3,4,12,14)           -0.0302         calculate D2E/DX2 analytically  !
 ! D23   D(5,4,12,13)           -0.024          calculate D2E/DX2 analytically  !
 ! D24   D(5,4,12,14)          179.9753         calculate D2E/DX2 analytically  !
 ! D25   D(4,5,6,1)              0.0043         calculate D2E/DX2 analytically  !
 ! D26   D(4,5,6,10)          -179.9944         calculate D2E/DX2 analytically  !
 ! D27   D(11,5,6,1)           179.9766         calculate D2E/DX2 analytically  !
 ! D28   D(11,5,6,10)           -0.022          calculate D2E/DX2 analytically  !
 ! D29   D(4,5,11,15)         -179.9805         calculate D2E/DX2 analytically  !
 ! D30   D(6,5,11,15)            0.045          calculate D2E/DX2 analytically  !
 ! D31   D(5,11,17,18)         -89.5846         calculate D2E/DX2 analytically  !
 ! D32   D(5,11,17,19)          90.6689         calculate D2E/DX2 analytically  !
 ! D33   D(16,17,18,20)        179.4433         calculate D2E/DX2 analytically  !
 ! D34   D(16,17,18,21)         -0.4725         calculate D2E/DX2 analytically  !
 ! D35   D(19,17,18,20)         -0.0888         calculate D2E/DX2 analytically  !
 ! D36   D(19,17,18,21)        179.9955         calculate D2E/DX2 analytically  !
 ! D37   D(16,17,19,22)       -179.4505         calculate D2E/DX2 analytically  !
 ! D38   D(16,17,19,23)          0.4658         calculate D2E/DX2 analytically  !
 ! D39   D(18,17,19,22)          0.0815         calculate D2E/DX2 analytically  !
 ! D40   D(18,17,19,23)        179.9979         calculate D2E/DX2 analytically  !
 ! D41   D(17,18,20,24)          0.0291         calculate D2E/DX2 analytically  !
 ! D42   D(17,18,20,25)       -179.9212         calculate D2E/DX2 analytically  !
 ! D43   D(21,18,20,24)        179.9441         calculate D2E/DX2 analytically  !
 ! D44   D(21,18,20,25)         -0.0062         calculate D2E/DX2 analytically  !
 ! D45   D(17,19,22,24)         -0.0146         calculate D2E/DX2 analytically  !
 ! D46   D(17,19,22,26)        179.9224         calculate D2E/DX2 analytically  !
 ! D47   D(23,19,22,24)       -179.9302         calculate D2E/DX2 analytically  !
 ! D48   D(23,19,22,26)          0.0068         calculate D2E/DX2 analytically  !
 ! D49   D(18,20,24,22)          0.0382         calculate D2E/DX2 analytically  !
 ! D50   D(18,20,24,27)       -179.9542         calculate D2E/DX2 analytically  !
 ! D51   D(25,20,24,22)        179.9882         calculate D2E/DX2 analytically  !
 ! D52   D(25,20,24,27)         -0.0041         calculate D2E/DX2 analytically  !
 ! D53   D(19,22,24,20)         -0.0454         calculate D2E/DX2 analytically  !
 ! D54   D(19,22,24,27)        179.9469         calculate D2E/DX2 analytically  !
 ! D55   D(26,22,24,20)       -179.9822         calculate D2E/DX2 analytically  !
 ! D56   D(26,22,24,27)          0.0102         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 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        1.349554    3.028684    0.008976
      2          6           0        2.731899    3.186906    0.008884
      3          6           0        3.560664    2.073673    0.003956
      4          6           0        3.020318    0.789133   -0.000881
      5          6           0        1.638800    0.670867   -0.000687
      6          6           0        0.783667    1.757504    0.004162
      7          1           0        0.699237    3.895919    0.012866
      8          1           0        3.162446    4.181617    0.012712
      9          1           0        4.639173    2.179138    0.003858
     10          1           0       -0.292302    1.635669    0.004282
     11         53           0        0.914156   -1.337510   -0.007648
     12          6           0        3.904696   -0.440383   -0.006062
     13          8           0        3.254882   -1.546098   -0.009548
     14          8           0        5.123629   -0.321004   -0.006631
     15          6           0       -1.048821   -0.738614   -0.005289
     16          6           0       -2.224880   -0.460897   -0.004277
     17          6           0       -3.608287   -0.097828   -0.002923
     18          6           0       -4.282784    0.091965    1.209476
     19          6           0       -4.288833    0.078261   -1.213990
     20          6           0       -5.622258    0.455540    1.205360
     21          1           0       -3.752830   -0.045283    2.145071
     22          6           0       -5.628321    0.441751   -1.207304
     23          1           0       -3.763499   -0.069474   -2.150610
     24          6           0       -6.295534    0.631003   -0.000324
     25          1           0       -6.141581    0.603047    2.145537
     26          1           0       -6.152324    0.578609   -2.146480
     27          1           0       -7.341874    0.915816    0.000678
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.391370   0.000000
     3  C    2.408542   1.387863   0.000000
     4  C    2.794126   2.415077   1.393571   0.000000
     5  C    2.375513   2.743248   2.379380   1.386572   0.000000
     6  C    1.391456   2.416365   2.794937   2.437289   1.382771
     7  H    1.083986   2.152773   3.392407   3.878109   3.359156
     8  H    2.148451   1.083898   2.145246   3.395486   3.827145
     9  H    3.397550   2.157155   1.083653   2.133735   3.358145
    10  H    2.153186   3.398846   3.877782   3.419080   2.158709
    11  I    4.387881   4.875941   4.317442   2.993089   2.135119
    12  C    4.308526   3.812204   2.537506   1.514549   2.523725
    13  O    4.955729   4.761847   3.632689   2.346998   2.743490
    14  O    5.046216   4.245709   2.859624   2.378309   3.623241
    15  C    4.465977   5.450115   5.399666   4.346485   3.034792
    16  C    4.995391   6.154372   6.316378   5.392096   4.026031
    17  C    5.861348   7.140558   7.490615   6.687683   5.303094
    18  C    6.464422   7.760532   8.179249   7.435477   6.071637
    19  C    6.480127   7.774944   8.190217   7.443162   6.079483
    20  C    7.527189   8.870392   9.401477   8.732721   7.363686
    21  H    6.328230   7.553942   7.909585   7.153803   5.846949
    22  C    7.540710   8.883033   9.411045   8.739285   7.370174
    23  H    6.356549   7.580080   7.929602   7.167895   5.861323
    24  C    8.012262   9.382285   9.961222   9.317194   7.934434
    25  H    8.158781   9.485792  10.044036   9.411808   8.071257
    26  H    8.180894   9.506746  10.059906   9.422594   8.081741
    27  H    8.944563  10.326607  10.963848  10.362966   8.984013
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.140099   0.000000
     8  H    3.396319   2.479722   0.000000
     9  H    3.878492   4.297734   2.488116   0.000000
    10  H    1.082846   2.468189   4.291527   4.961331   0.000000
    11  I    3.097786   5.237881   5.959529   5.122763   3.208656
    12  C    3.817280   5.392480   4.681257   2.720560   4.682402
    13  O    4.125637   6.012269   5.728504   3.974144   4.765118
    14  O    4.812024   6.112125   4.911233   2.546668   5.758559
    15  C    3.096564   4.953276   6.476401   6.392702   2.491913
    16  C    3.738012   5.247152   7.111716   7.354255   2.851406
    17  C    4.767763   5.874098   8.009788   8.556004   3.741766
    18  C    5.467699   6.381417   8.578400   9.241814   4.445161
    19  C    5.480329   6.400041   8.594409   9.252357   4.458919
    20  C    6.646342   7.295173   9.616500  10.474319   5.589608
    21  H    5.330416   6.316666   8.380613   8.941954   4.402706
    22  C    6.656760   7.311504   9.630816  10.483647   5.600578
    23  H    5.353281   6.349881   8.409545   8.961187   4.427220
    24  C    7.168271   7.719241  10.102495  11.043756   6.086720
    25  H    7.340117   7.885942  10.194116  11.103850   6.313900
    26  H    7.356835   7.912724  10.218058  11.119444   6.331114
    27  H    8.169019   8.575583  11.000287  12.047467   7.086230
                   11         12         13         14         15
    11  I    0.000000
    12  C    3.122206   0.000000
    13  O    2.350003   1.282527   0.000000
    14  O    4.330468   1.224765   2.234519   0.000000
    15  C    2.052306   4.962486   4.378803   6.186561   0.000000
    16  C    3.259142   6.129610   5.586187   7.349841   1.208405
    17  C    4.689277   7.520788   7.014316   8.734768   2.638461
    18  C    5.525665   8.294320   7.809333   9.493685   3.553031
    19  C    5.525464   8.298312   7.810049   9.497976   3.553297
    20  C    6.885573   9.645365   9.180750  10.841864   4.879344
    21  H    5.299509   7.963741   7.483506   9.137689   3.523693
    22  C    6.885416   9.648811   9.181366  10.845637   4.879541
    23  H    5.299118   7.971064   7.484801   9.145543   3.524149
    24  C    7.473601  10.256343   9.795423  11.458780   5.422533
    25  H    7.627934  10.326945   9.877081  11.506113   5.688788
    26  H    7.627663  10.332636   9.878076  11.512400   5.689070
    27  H    8.558012  11.328047  10.878987  12.526712   6.506895
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.430257   0.000000
    18  C    2.452309   1.400314   0.000000
    19  C    2.452345   1.400297   2.423512   0.000000
    20  C    3.720921   2.412932   1.387946   2.788120   0.000000
    21  H    2.669655   2.153492   1.083986   3.403799   2.151428
    22  C    3.720949   2.412928   2.788126   1.387948   2.412711
    23  H    2.669701   2.153475   3.403806   1.084001   3.872100
    24  C    4.214556   2.784331   2.409427   2.409431   1.392035
    25  H    4.592844   3.394802   2.143021   3.872272   1.084153
    26  H    4.592866   3.394779   3.872266   2.143008   3.395725
    27  H    5.298961   3.868741   3.390863   3.390866   2.149463
                   21         22         23         24         25
    21  H    0.000000
    22  C    3.872091   0.000000
    23  H    4.295762   2.151451   0.000000
    24  C    3.394911   1.392045   3.394937   0.000000
    25  H    2.475170   3.395732   4.956252   2.151558   0.000000
    26  H    4.956230   1.084140   2.475179   2.151567   4.292099
    27  H    4.289915   2.149469   4.289942   1.084411   2.477690
                   26         27
    26  H    0.000000
    27  H    2.477705   0.000000
 Stoichiometry    C15H9IO2
 Framework group  C1[X(C15H9IO2)]
 Deg. of freedom    75
 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        1.321687    3.058367   -0.004790
      2          6           0        2.702687    3.227921   -0.005681
      3          6           0        3.540557    2.121514   -0.004392
      4          6           0        3.010768    0.832578   -0.002138
      5          6           0        1.630266    0.702984   -0.001367
      6          6           0        0.766247    1.782579   -0.002590
      7          1           0        0.664276    3.920246   -0.005744
      8          1           0        3.125058    4.226136   -0.007342
      9          1           0        4.618164    2.235821   -0.005013
     10          1           0       -0.308687    1.651924   -0.001855
     11         53           0        0.922122   -1.311278    0.002764
     12          6           0        3.905202   -0.389652   -0.000455
     13          8           0        3.264482   -1.500663    0.002151
     14          8           0        5.123115   -0.260282   -0.001617
     15          6           0       -1.045702   -0.728502    0.001692
     16          6           0       -2.224000   -0.460441    0.001098
     17          6           0       -3.610338   -0.108732    0.000362
     18          6           0       -4.286493    0.082237    1.211652
     19          6           0       -4.292182    0.055053   -1.211701
     20          6           0       -5.628904    0.434783    1.205445
     21          1           0       -3.755526   -0.045471    2.148023
     22          6           0       -5.634608    0.407573   -1.207105
     23          1           0       -3.765559   -0.093556   -2.147458
     24          6           0       -6.303474    0.598031   -0.001230
     25          1           0       -6.149515    0.583233    2.144761
     26          1           0       -6.159620    0.534920   -2.147055
     27          1           0       -7.352115    0.874252   -0.001867
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.6786682           0.1455348           0.1251016
 Basis read from chk: "Aro_anti_DATS_NH_TS_opt.chk" (5D, 7F)
 There are   512 symmetry adapted cartesian basis functions of A   symmetry.
 There are   490 symmetry adapted basis functions of A   symmetry.
   490 basis functions,   777 primitive gaussians,   512 cartesian basis functions
    84 alpha electrons       84 beta electrons
       nuclear repulsion energy      1774.2364783628 Hartrees.
 NAtoms=   27 NActive=   27 NUniq=   27 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 =     1774.2213286083 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=   27.
                        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 =     1774.2180486107 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   490 RedAO= T EigKep=  1.61D-06  NBF=   490
 NBsUse=   487 1.00D-06 EigRej=  6.66D-07 NBFU=   487
 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=    19860987.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2548.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.15D-15 for   2572   2462.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2548.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.85D-15 for   2570   2476.
 Error on total polarization charges =  0.05155
 SCF Done:  E(RwB97XD) =  -7646.96566447     A.U. after    1 cycles
            NFock=  1  Conv=0.32D-08     -V/T= 2.0005
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =      -2.06
 (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   487
 NBasis=   490 NAE=    84 NBE=    84 NFC=     0 NFV=     0
 NROrb=    487 NOA=    84 NOB=    84 NVA=   403 NVB=   403

 **** Warning!!: The largest alpha MO coefficient is  0.14364702D+03

 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do    28 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=111111111111111111111111111
 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    84 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     81 vectors produced by pass  0 Test12= 4.03D-14 1.19D-09 XBig12= 1.76D+02 6.73D+00.
 AX will form    81 AO Fock derivatives at one time.
     81 vectors produced by pass  1 Test12= 4.03D-14 1.19D-09 XBig12= 1.61D+01 8.96D-01.
     81 vectors produced by pass  2 Test12= 4.03D-14 1.19D-09 XBig12= 6.83D-01 1.59D-01.
     81 vectors produced by pass  3 Test12= 4.03D-14 1.19D-09 XBig12= 1.22D-02 1.90D-02.
     81 vectors produced by pass  4 Test12= 4.03D-14 1.19D-09 XBig12= 2.03D-04 1.96D-03.
     81 vectors produced by pass  5 Test12= 4.03D-14 1.19D-09 XBig12= 2.12D-06 1.41D-04.
     81 vectors produced by pass  6 Test12= 4.03D-14 1.19D-09 XBig12= 1.67D-08 1.23D-05.
     64 vectors produced by pass  7 Test12= 4.03D-14 1.19D-09 XBig12= 1.26D-10 1.22D-06.
      7 vectors produced by pass  8 Test12= 4.03D-14 1.19D-09 XBig12= 8.25D-13 9.60D-08.
      3 vectors produced by pass  9 Test12= 4.03D-14 1.19D-09 XBig12= 5.67D-15 6.47D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   641 with    84 vectors.
 Isotropic polarizability for W=    0.000000      317.43 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)
       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)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- **********-176.61552-165.98474-165.98349-165.98191
 Alpha  occ. eigenvalues --  -36.03760 -31.51971 -31.51545 -31.51088 -23.16290
 Alpha  occ. eigenvalues --  -23.16243 -23.15914 -23.15617 -23.15570 -19.22946
 Alpha  occ. eigenvalues --  -19.20481 -10.39561 -10.35425 -10.32528 -10.31472
 Alpha  occ. eigenvalues --  -10.31423 -10.31040 -10.31039 -10.30472 -10.30318
 Alpha  occ. eigenvalues --  -10.30244 -10.30243 -10.29996 -10.29793 -10.29578
 Alpha  occ. eigenvalues --  -10.29570  -6.54429  -4.95039  -4.94197  -4.93055
 Alpha  occ. eigenvalues --   -2.20531  -2.20418  -2.19400  -2.18689  -2.18532
 Alpha  occ. eigenvalues --   -1.16286  -1.07440  -0.98809  -0.98004  -0.90660
 Alpha  occ. eigenvalues --   -0.88638  -0.87436  -0.85997  -0.85030  -0.80771
 Alpha  occ. eigenvalues --   -0.73443  -0.72752  -0.71190  -0.70642  -0.65481
 Alpha  occ. eigenvalues --   -0.64298  -0.61733  -0.57745  -0.57180  -0.56831
 Alpha  occ. eigenvalues --   -0.55690  -0.54374  -0.52994  -0.52959  -0.52251
 Alpha  occ. eigenvalues --   -0.51851  -0.51631  -0.48694  -0.47841  -0.47624
 Alpha  occ. eigenvalues --   -0.45745  -0.44602  -0.44216  -0.43646  -0.43006
 Alpha  occ. eigenvalues --   -0.40974  -0.37751  -0.36626  -0.36066  -0.34757
 Alpha  occ. eigenvalues --   -0.34483  -0.34124  -0.32982  -0.32485
 Alpha virt. eigenvalues --   -0.00309   0.01781   0.03534   0.03854   0.04556
 Alpha virt. eigenvalues --    0.06083   0.06460   0.07439   0.08356   0.08429
 Alpha virt. eigenvalues --    0.08524   0.09052   0.09572   0.10206   0.10271
 Alpha virt. eigenvalues --    0.10890   0.10976   0.11066   0.11945   0.12463
 Alpha virt. eigenvalues --    0.13133   0.13363   0.13618   0.13678   0.13845
 Alpha virt. eigenvalues --    0.14552   0.14816   0.15218   0.15382   0.16851
 Alpha virt. eigenvalues --    0.17101   0.17901   0.18101   0.18186   0.18809
 Alpha virt. eigenvalues --    0.19775   0.20232   0.20244   0.20773   0.20797
 Alpha virt. eigenvalues --    0.20882   0.21521   0.22310   0.22490   0.22579
 Alpha virt. eigenvalues --    0.23076   0.23733   0.24241   0.24439   0.24625
 Alpha virt. eigenvalues --    0.25167   0.25687   0.26085   0.26909   0.26959
 Alpha virt. eigenvalues --    0.27170   0.27617   0.28163   0.28558   0.28732
 Alpha virt. eigenvalues --    0.28952   0.29115   0.29278   0.29806   0.30266
 Alpha virt. eigenvalues --    0.30834   0.31391   0.31687   0.32043   0.32137
 Alpha virt. eigenvalues --    0.32503   0.33340   0.33348   0.33715   0.34310
 Alpha virt. eigenvalues --    0.34492   0.35416   0.35709   0.35971   0.36490
 Alpha virt. eigenvalues --    0.36781   0.37009   0.38075   0.38131   0.38914
 Alpha virt. eigenvalues --    0.40050   0.40539   0.41025   0.42279   0.42446
 Alpha virt. eigenvalues --    0.43204   0.43581   0.44167   0.45288   0.45553
 Alpha virt. eigenvalues --    0.47804   0.48985   0.49213   0.50881   0.51969
 Alpha virt. eigenvalues --    0.53824   0.54916   0.55368   0.56034   0.57175
 Alpha virt. eigenvalues --    0.59033   0.59444   0.60450   0.60465   0.61288
 Alpha virt. eigenvalues --    0.61648   0.61663   0.62097   0.62794   0.63097
 Alpha virt. eigenvalues --    0.63332   0.64069   0.65944   0.66722   0.67060
 Alpha virt. eigenvalues --    0.68877   0.69217   0.69918   0.70348   0.70396
 Alpha virt. eigenvalues --    0.71218   0.71591   0.71673   0.72328   0.73657
 Alpha virt. eigenvalues --    0.73816   0.74932   0.75660   0.76155   0.76859
 Alpha virt. eigenvalues --    0.77460   0.77643   0.79096   0.79285   0.79989
 Alpha virt. eigenvalues --    0.80637   0.80881   0.82081   0.82483   0.83376
 Alpha virt. eigenvalues --    0.83743   0.86037   0.86853   0.87742   0.88060
 Alpha virt. eigenvalues --    0.89004   0.90490   0.90778   0.91951   0.92047
 Alpha virt. eigenvalues --    0.93130   0.93808   0.93966   0.95491   0.95979
 Alpha virt. eigenvalues --    0.96383   0.98284   0.98468   1.00194   1.01041
 Alpha virt. eigenvalues --    1.01970   1.02710   1.03113   1.05798   1.06326
 Alpha virt. eigenvalues --    1.06993   1.07037   1.07772   1.09485   1.11195
 Alpha virt. eigenvalues --    1.11845   1.13020   1.14481   1.14846   1.15347
 Alpha virt. eigenvalues --    1.15431   1.17129   1.17528   1.18218   1.19023
 Alpha virt. eigenvalues --    1.19199   1.20582   1.20807   1.22076   1.25806
 Alpha virt. eigenvalues --    1.26028   1.26626   1.29721   1.31242   1.34091
 Alpha virt. eigenvalues --    1.34989   1.39021   1.39784   1.41903   1.43652
 Alpha virt. eigenvalues --    1.45999   1.48139   1.50424   1.52686   1.54063
 Alpha virt. eigenvalues --    1.57178   1.57689   1.58152   1.58703   1.58983
 Alpha virt. eigenvalues --    1.60569   1.60623   1.61392   1.61687   1.62360
 Alpha virt. eigenvalues --    1.65038   1.65322   1.66614   1.66644   1.67515
 Alpha virt. eigenvalues --    1.67582   1.68408   1.73039   1.74018   1.75020
 Alpha virt. eigenvalues --    1.75353   1.75509   1.77364   1.79560   1.81291
 Alpha virt. eigenvalues --    1.82349   1.82408   1.83320   1.83874   1.84901
 Alpha virt. eigenvalues --    1.85935   1.89995   1.90698   1.91962   1.92702
 Alpha virt. eigenvalues --    1.97503   1.98367   1.99581   2.00417   2.00671
 Alpha virt. eigenvalues --    2.00741   2.02039   2.02703   2.02873   2.04034
 Alpha virt. eigenvalues --    2.04255   2.05559   2.05729   2.06002   2.06667
 Alpha virt. eigenvalues --    2.08204   2.09602   2.11037   2.14164   2.14734
 Alpha virt. eigenvalues --    2.15640   2.16552   2.17354   2.26169   2.28510
 Alpha virt. eigenvalues --    2.29792   2.32896   2.35234   2.41996   2.43064
 Alpha virt. eigenvalues --    2.45578   2.48004   2.49234   2.49423   2.49680
 Alpha virt. eigenvalues --    2.51852   2.52887   2.53911   2.59887   2.66707
 Alpha virt. eigenvalues --    2.67895   2.71542   2.73216   2.74527   2.74571
 Alpha virt. eigenvalues --    2.75719   2.77344   2.78378   2.79859   2.80302
 Alpha virt. eigenvalues --    2.81645   2.82612   2.83981   2.84358   2.85063
 Alpha virt. eigenvalues --    2.85485   2.86208   2.87468   2.89079   2.89355
 Alpha virt. eigenvalues --    2.89512   2.90251   2.91660   2.91882   2.92727
 Alpha virt. eigenvalues --    2.94054   2.96349   2.96502   2.98895   2.99787
 Alpha virt. eigenvalues --    3.00674   3.02148   3.02275   3.06700   3.07101
 Alpha virt. eigenvalues --    3.07924   3.13480   3.14238   3.16134   3.18670
 Alpha virt. eigenvalues --    3.18994   3.19263   3.22283   3.28600   3.30047
 Alpha virt. eigenvalues --    3.31011   3.35374   3.37656   3.43719   3.44112
 Alpha virt. eigenvalues --    3.47871   3.48478   3.48502   3.52627   3.59209
 Alpha virt. eigenvalues --    3.61125   3.61648   3.62914   3.66320   3.70007
 Alpha virt. eigenvalues --    3.71714   3.73326   3.78764   3.83638   3.92732
 Alpha virt. eigenvalues --    4.07965   4.08085   4.11430   4.12620   4.14131
 Alpha virt. eigenvalues --    4.16802   4.19355   4.20443   4.24650   4.26138
 Alpha virt. eigenvalues --    4.32024   4.32420   4.35662   4.43141   4.62309
 Alpha virt. eigenvalues --    4.72895   4.93544   4.94022   5.13760   5.18107
 Alpha virt. eigenvalues --    5.30422   5.35903   5.73649   6.01049   6.14564
 Alpha virt. eigenvalues --    6.28591   6.45228  23.54009  23.64441  23.83138
 Alpha virt. eigenvalues --   23.98915  24.05060  24.07864  24.08155  24.10471
 Alpha virt. eigenvalues --   24.19428  24.20049  24.22325  24.23284  24.32197
 Alpha virt. eigenvalues --   24.32601  25.07176  28.13421  28.49287  28.56098
 Alpha virt. eigenvalues --   28.62278  28.64524  28.65796  28.75363  28.79376
 Alpha virt. eigenvalues --   28.90696  50.07132  50.21800 128.01996 128.10140
 Alpha virt. eigenvalues --  128.19553 151.883501902.29446
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    9.342869  -0.872628   1.205545   0.407592  -2.296496  -1.920629
     2  C   -0.872628   8.720856  -4.105715  -0.207816   1.369794   0.912653
     3  C    1.205545  -4.105715  18.018659  -0.892904  -5.505990  -1.999407
     4  C    0.407592  -0.207816  -0.892904  10.319469  -0.029226  -2.487088
     5  C   -2.296496   1.369794  -5.505990  -0.029226  13.701383  -1.652560
     6  C   -1.920629   0.912653  -1.999407  -2.487088  -1.652560  13.141987
     7  H    0.394116   0.006620  -0.030985   0.000836  -0.016107   0.006854
     8  H   -0.016860   0.434450  -0.055082   0.017111  -0.009086  -0.014031
     9  H   -0.004847  -0.046332   0.474732  -0.084542  -0.000249   0.002723
    10  H   -0.071404  -0.008668  -0.003275   0.012052  -0.047829   0.466633
    11  I   -0.002244  -0.024551   0.001167  -0.256014   0.341147   0.078401
    12  C    0.307868  -0.098704  -0.237689  -0.682815  -0.355953  -0.713459
    13  O   -0.049064   0.062246  -0.198649  -0.366818   0.218793   0.267888
    14  O    0.008717   0.083880  -0.098044  -0.214114   0.016177   0.001981
    15  C    0.051890  -0.112213   0.276810   0.650741   0.208050  -1.024056
    16  C   -0.284824   0.220089  -0.373669  -0.893623  -0.441269   1.698356
    17  C    0.068725  -0.092922   0.134671   0.345007   0.303940  -0.727992
    18  C   -0.002585  -0.002021  -0.000692   0.000910  -0.024053   0.026838
    19  C    0.001656  -0.001967  -0.000757   0.001196  -0.031535   0.031810
    20  C   -0.000996  -0.002435   0.002030   0.007733   0.031848  -0.034583
    21  H    0.000010   0.000034  -0.000053  -0.000240  -0.001405   0.001533
    22  C   -0.000578  -0.002411   0.002026   0.007774   0.031736  -0.034786
    23  H   -0.000007   0.000033  -0.000051  -0.000238  -0.001330   0.001456
    24  C    0.002260  -0.000037  -0.000118  -0.000114  -0.008238   0.008418
    25  H    0.000019   0.000002  -0.000001  -0.000006  -0.000083   0.000069
    26  H    0.000018   0.000002  -0.000001  -0.000006  -0.000082   0.000069
    27  H    0.000005   0.000000  -0.000000  -0.000001  -0.000009   0.000001
               7          8          9         10         11         12
     1  C    0.394116  -0.016860  -0.004847  -0.071404  -0.002244   0.307868
     2  C    0.006620   0.434450  -0.046332  -0.008668  -0.024551  -0.098704
     3  C   -0.030985  -0.055082   0.474732  -0.003275   0.001167  -0.237689
     4  C    0.000836   0.017111  -0.084542   0.012052  -0.256014  -0.682815
     5  C   -0.016107  -0.009086  -0.000249  -0.047829   0.341147  -0.355953
     6  C    0.006854  -0.014031   0.002723   0.466633   0.078401  -0.713459
     7  H    0.443450  -0.004877  -0.000063  -0.005418  -0.000052   0.000172
     8  H   -0.004877   0.445235  -0.004359  -0.000074   0.000044   0.005762
     9  H   -0.000063  -0.004359   0.439549   0.000022  -0.000121   0.015547
    10  H   -0.005418  -0.000074   0.000022   0.436785  -0.009715   0.005688
    11  I   -0.000052   0.000044  -0.000121  -0.009715  51.720518   0.021168
    12  C    0.000172   0.005762   0.015547   0.005688   0.021168   7.185734
    13  O    0.000029   0.000021  -0.000223   0.000128  -0.001129   0.116870
    14  O   -0.000014   0.000093   0.007977   0.000037  -0.000608   0.541580
    15  C   -0.000674   0.000004   0.000036  -0.015033   0.250750  -0.059714
    16  C    0.004216  -0.000059   0.000055   0.014653  -0.065178   0.010920
    17  C   -0.001834   0.000018  -0.000014  -0.004391  -0.035022  -0.004489
    18  C    0.000044  -0.000000   0.000000  -0.002414   0.003516   0.001169
    19  C    0.000041   0.000000   0.000000  -0.002670   0.003566   0.001299
    20  C   -0.000053   0.000000  -0.000000   0.000318   0.002153  -0.000066
    21  H   -0.000000   0.000000   0.000000  -0.000013  -0.000028   0.000013
    22  C   -0.000053   0.000000  -0.000000   0.000269   0.002157  -0.000062
    23  H   -0.000000   0.000000   0.000000  -0.000011  -0.000028   0.000012
    24  C    0.000012  -0.000000   0.000000  -0.000275   0.000026   0.000059
    25  H    0.000000  -0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000  -0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000  -0.000000   0.000000  -0.000000   0.000000  -0.000000
              13         14         15         16         17         18
     1  C   -0.049064   0.008717   0.051890  -0.284824   0.068725  -0.002585
     2  C    0.062246   0.083880  -0.112213   0.220089  -0.092922  -0.002021
     3  C   -0.198649  -0.098044   0.276810  -0.373669   0.134671  -0.000692
     4  C   -0.366818  -0.214114   0.650741  -0.893623   0.345007   0.000910
     5  C    0.218793   0.016177   0.208050  -0.441269   0.303940  -0.024053
     6  C    0.267888   0.001981  -1.024056   1.698356  -0.727992   0.026838
     7  H    0.000029  -0.000014  -0.000674   0.004216  -0.001834   0.000044
     8  H    0.000021   0.000093   0.000004  -0.000059   0.000018  -0.000000
     9  H   -0.000223   0.007977   0.000036   0.000055  -0.000014   0.000000
    10  H    0.000128   0.000037  -0.015033   0.014653  -0.004391  -0.002414
    11  I   -0.001129  -0.000608   0.250750  -0.065178  -0.035022   0.003516
    12  C    0.116870   0.541580  -0.059714   0.010920  -0.004489   0.001169
    13  O    8.547980  -0.130425  -0.035658   0.029045  -0.005906   0.000142
    14  O   -0.130425   8.225094   0.001398  -0.000913   0.000185   0.000002
    15  C   -0.035658   0.001398   7.793760  -2.417765   1.231379  -0.229647
    16  C    0.029045  -0.000913  -2.417765  11.156180  -3.435073   0.304193
    17  C   -0.005906   0.000185   1.231379  -3.435073   8.758131  -0.619191
    18  C    0.000142   0.000002  -0.229647   0.304193  -0.619191  12.139297
    19  C    0.000137   0.000002  -0.232698   0.325187  -0.614962  -4.238483
    20  C   -0.000035   0.000001   0.195168  -0.364042   0.399654  -2.172709
    21  H   -0.000000   0.000000  -0.005738   0.042355  -0.066547   0.476048
    22  C   -0.000035   0.000001   0.196289  -0.369049   0.397194   0.888907
    23  H   -0.000000   0.000000  -0.005721   0.042358  -0.066614  -0.013232
    24  C    0.000003  -0.000000  -0.019818  -0.141922  -0.361140   0.073027
    25  H    0.000000  -0.000000  -0.000418   0.005705   0.015153  -0.046894
    26  H    0.000000  -0.000000  -0.000421   0.005706   0.015136  -0.004104
    27  H    0.000000  -0.000000  -0.000095   0.004411   0.016186  -0.018346
              19         20         21         22         23         24
     1  C    0.001656  -0.000996   0.000010  -0.000578  -0.000007   0.002260
     2  C   -0.001967  -0.002435   0.000034  -0.002411   0.000033  -0.000037
     3  C   -0.000757   0.002030  -0.000053   0.002026  -0.000051  -0.000118
     4  C    0.001196   0.007733  -0.000240   0.007774  -0.000238  -0.000114
     5  C   -0.031535   0.031848  -0.001405   0.031736  -0.001330  -0.008238
     6  C    0.031810  -0.034583   0.001533  -0.034786   0.001456   0.008418
     7  H    0.000041  -0.000053  -0.000000  -0.000053  -0.000000   0.000012
     8  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000000
     9  H    0.000000  -0.000000   0.000000  -0.000000   0.000000   0.000000
    10  H   -0.002670   0.000318  -0.000013   0.000269  -0.000011  -0.000275
    11  I    0.003566   0.002153  -0.000028   0.002157  -0.000028   0.000026
    12  C    0.001299  -0.000066   0.000013  -0.000062   0.000012   0.000059
    13  O    0.000137  -0.000035  -0.000000  -0.000035  -0.000000   0.000003
    14  O    0.000002   0.000001   0.000000   0.000001   0.000000  -0.000000
    15  C   -0.232698   0.195168  -0.005738   0.196289  -0.005721  -0.019818
    16  C    0.325187  -0.364042   0.042355  -0.369049   0.042358  -0.141922
    17  C   -0.614962   0.399654  -0.066547   0.397194  -0.066614  -0.361140
    18  C   -4.238483  -2.172709   0.476048   0.888907  -0.013232   0.073027
    19  C   12.104962   0.894115  -0.013129  -2.157694   0.476097   0.060110
    20  C    0.894115   6.825266  -0.064351  -0.190933  -0.006833   0.338560
    21  H   -0.013129  -0.064351   0.444541  -0.006804  -0.000021   0.000946
    22  C   -2.157694  -0.190933  -0.006804   6.818208  -0.064271   0.343096
    23  H    0.476097  -0.006833  -0.000021  -0.064271   0.444555   0.000966
    24  C    0.060110   0.338560   0.000946   0.343096   0.000966   5.547332
    25  H   -0.004183   0.422147  -0.004177  -0.008765   0.000026  -0.019871
    26  H   -0.047055  -0.008798   0.000026   0.422188  -0.004177  -0.019775
    27  H   -0.018314  -0.022963  -0.000066  -0.022955  -0.000066   0.426220
              25         26         27
     1  C    0.000019   0.000018   0.000005
     2  C    0.000002   0.000002   0.000000
     3  C   -0.000001  -0.000001  -0.000000
     4  C   -0.000006  -0.000006  -0.000001
     5  C   -0.000083  -0.000082  -0.000009
     6  C    0.000069   0.000069   0.000001
     7  H    0.000000   0.000000   0.000000
     8  H   -0.000000  -0.000000  -0.000000
     9  H    0.000000   0.000000   0.000000
    10  H    0.000000   0.000000  -0.000000
    11  I    0.000000   0.000000   0.000000
    12  C    0.000000   0.000000  -0.000000
    13  O    0.000000   0.000000   0.000000
    14  O   -0.000000  -0.000000  -0.000000
    15  C   -0.000418  -0.000421  -0.000095
    16  C    0.005705   0.005706   0.004411
    17  C    0.015153   0.015136   0.016186
    18  C   -0.046894  -0.004104  -0.018346
    19  C   -0.004183  -0.047055  -0.018314
    20  C    0.422147  -0.008798  -0.022963
    21  H   -0.004177   0.000026  -0.000066
    22  C   -0.008765   0.422188  -0.022955
    23  H    0.000026  -0.004177  -0.000066
    24  C   -0.019871  -0.019775   0.426220
    25  H    0.448834  -0.000063  -0.004667
    26  H   -0.000063   0.448832  -0.004667
    27  H   -0.004667  -0.004667   0.446803
 Mulliken charges:
               1
     1  C   -0.268128
     2  C   -0.232237
     3  C   -0.612558
     4  C    0.345143
     5  C    0.198633
     6  C   -0.039079
     7  H    0.203743
     8  H    0.201691
     9  H    0.200111
    10  H    0.234603
    11  I    0.970074
    12  C   -0.060910
    13  O   -0.455338
    14  O   -0.443006
    15  C   -0.696604
    16  C    0.923956
    17  C    0.350716
    18  C   -0.539722
    19  C   -0.536734
    20  C   -0.250199
    21  H    0.197066
    22  C   -0.251452
    23  H    0.197098
    24  C   -0.229726
    25  H    0.197170
    26  H    0.197169
    27  H    0.198522
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.064385
     2  C   -0.030546
     3  C   -0.412448
     4  C    0.345143
     5  C    0.198633
     6  C    0.195524
    11  I    0.970074
    12  C   -0.060910
    13  O   -0.455338
    14  O   -0.443006
    15  C   -0.696604
    16  C    0.923956
    17  C    0.350716
    18  C   -0.342656
    19  C   -0.339636
    20  C   -0.053029
    22  C   -0.054284
    24  C   -0.031204
 APT charges:
               1
     1  C    0.009244
     2  C   -0.072483
     3  C   -0.041655
     4  C   -0.393725
     5  C    0.269237
     6  C   -0.287297
     7  H    0.068960
     8  H    0.075914
     9  H    0.094437
    10  H    0.146586
    11  I    1.948183
    12  C    1.854979
    13  O   -1.582939
    14  O   -1.325640
    15  C   -1.028826
    16  C    0.249178
    17  C    0.028305
    18  C   -0.056912
    19  C   -0.057000
    20  C   -0.121686
    21  H    0.087218
    22  C   -0.121194
    23  H    0.087359
    24  C   -0.027075
    25  H    0.064559
    26  H    0.064342
    27  H    0.067930
 Sum of APT charges =  -0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.078204
     2  C    0.003432
     3  C    0.052782
     4  C   -0.393725
     5  C    0.269237
     6  C   -0.140711
    11  I    1.948183
    12  C    1.854979
    13  O   -1.582939
    14  O   -1.325640
    15  C   -1.028826
    16  C    0.249178
    17  C    0.028305
    18  C    0.030306
    19  C    0.030359
    20  C   -0.057127
    22  C   -0.056851
    24  C    0.040855
 Electronic spatial extent (au):  <R**2>=           8025.8166
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=            -13.0711    Y=              3.6933    Z=              0.0000  Tot=             13.5829
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -155.1300   YY=           -115.0304   ZZ=           -119.6695
   XY=             10.8800   XZ=              0.0324   YZ=              0.0950
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -25.1867   YY=             14.9129   ZZ=             10.2738
   XY=             10.8800   XZ=              0.0324   YZ=              0.0950
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -414.8674  YYY=            -25.8503  ZZZ=              0.1745  XYY=             49.1373
  XXY=             83.1434  XXZ=             -0.2822  XZZ=            -15.1490  YZZ=            -29.7392
  YYZ=              0.0204  XYZ=             -0.6452
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -9087.8906 YYYY=          -1370.2208 ZZZZ=           -353.6782 XXXY=            -17.2019
 XXXZ=              2.8668 YYYX=             66.8189 YYYZ=             -0.7396 ZZZX=              0.4894
 ZZZY=              0.7287 XXYY=          -1797.1923 XXZZ=          -1378.6671 YYZZ=           -362.4412
 XXYZ=              2.9240 YYXZ=             -0.6841 ZZXY=            -57.8787
 N-N= 1.774218048611D+03 E-N=-2.166489113502D+04  KE= 7.643492091899D+03
  Exact polarizability: 459.495 -15.504 275.945   0.127   0.427 216.862
 Approx polarizability: 324.282 -16.884 212.320   0.097   0.331 174.825
 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 ---  -12.3004   -9.0112   -0.0093    0.0124    0.0133    5.4622
 Low frequencies ---    6.1429   23.0439   27.4920
 ******    1 imaginary frequencies (negative Signs) ****** 
 Diagonal vibrational polarizability:
      184.1876761      69.5647320     285.9802197
 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 --     9.2171                22.6052                27.2444
 Red. masses --      3.9222                 7.1223                 7.8823
 Frc consts  --      0.0002                 0.0021                 0.0034
 IR Inten    --      0.0026                 0.6091                 6.6416
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.07     0.22   0.06  -0.01    -0.01  -0.00  -0.21
     2   6    -0.00   0.00   0.09     0.23  -0.03  -0.00    -0.01   0.00  -0.07
     3   6    -0.00   0.00   0.07     0.16  -0.07   0.00    -0.01   0.00   0.08
     4   6    -0.00   0.00   0.03     0.09  -0.04   0.00    -0.00   0.00   0.08
     5   6    -0.00   0.00   0.02     0.08   0.04  -0.00    -0.00  -0.00  -0.07
     6   6    -0.00  -0.00   0.04     0.14   0.09  -0.01    -0.00  -0.00  -0.21
     7   1    -0.00   0.00   0.09     0.27   0.09  -0.01    -0.01  -0.00  -0.32
     8   1    -0.00   0.00   0.11     0.29  -0.05  -0.00    -0.01   0.00  -0.07
     9   1    -0.00   0.00   0.08     0.17  -0.14   0.01    -0.01   0.00   0.19
    10   1    -0.00  -0.00   0.03     0.14   0.15  -0.01    -0.00  -0.01  -0.32
    11  53     0.00  -0.00  -0.03    -0.04   0.08  -0.00     0.00  -0.00  -0.07
    12   6    -0.00   0.00   0.01     0.02  -0.10   0.01    -0.00   0.00   0.23
    13   8     0.00   0.00  -0.02    -0.05  -0.06   0.01     0.00   0.00   0.16
    14   8    -0.00   0.00   0.02     0.02  -0.17   0.01    -0.00   0.01   0.40
    15   6     0.00  -0.00  -0.02    -0.01   0.18  -0.01     0.00  -0.01  -0.16
    16   6     0.00  -0.00  -0.01    -0.03   0.11  -0.00     0.00  -0.00  -0.12
    17   6     0.00   0.00  -0.00    -0.05   0.01  -0.00     0.00   0.00  -0.02
    18   6     0.07   0.23  -0.00    -0.07  -0.06   0.00     0.09  -0.04   0.03
    19   6    -0.07  -0.23   0.00    -0.07  -0.06   0.00    -0.08   0.04   0.03
    20   6     0.07   0.23   0.01    -0.10  -0.18   0.00     0.09  -0.04   0.14
    21   1     0.12   0.41  -0.01    -0.05  -0.01  -0.00     0.15  -0.07  -0.01
    22   6    -0.07  -0.23   0.01    -0.10  -0.18   0.00    -0.08   0.05   0.14
    23   1    -0.12  -0.40   0.00    -0.06  -0.01  -0.00    -0.15   0.07  -0.01
    24   6     0.00   0.00   0.01    -0.12  -0.25   0.01     0.00   0.01   0.19
    25   1     0.12   0.41   0.01    -0.11  -0.23   0.01     0.15  -0.07   0.18
    26   1    -0.12  -0.41   0.02    -0.12  -0.23   0.01    -0.15   0.08   0.18
    27   1     0.00  -0.00   0.02    -0.15  -0.35   0.01     0.00   0.01   0.27
                      4                      5                      6
                      A                      A                      A
 Frequencies --     74.6602               112.4269               117.4113
 Red. masses --      7.3814                 5.6065                 4.4936
 Frc consts  --      0.0242                 0.0418                 0.0365
 IR Inten    --      2.9073                 2.8837                 2.5183
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.09    -0.08  -0.04   0.00     0.00   0.00   0.14
     2   6     0.00   0.00  -0.02    -0.08  -0.01  -0.00     0.00  -0.00  -0.20
     3   6     0.00  -0.00   0.04    -0.06   0.01  -0.00     0.00  -0.00  -0.27
     4   6     0.00  -0.00   0.01    -0.03  -0.01  -0.00     0.00  -0.00  -0.07
     5   6     0.00   0.00  -0.04    -0.03  -0.03   0.00     0.00   0.00   0.13
     6   6     0.00   0.00  -0.09    -0.05  -0.05   0.00     0.00   0.00   0.30
     7   1     0.00   0.00  -0.13    -0.10  -0.05   0.00     0.00   0.00   0.27
     8   1     0.00  -0.00  -0.02    -0.10  -0.00  -0.00     0.00  -0.00  -0.38
     9   1     0.00  -0.00   0.09    -0.06   0.03  -0.01     0.00  -0.00  -0.47
    10   1     0.00   0.00  -0.13    -0.04  -0.07   0.01     0.00   0.00   0.52
    11  53    -0.00   0.00  -0.05     0.01  -0.05   0.00    -0.00   0.00  -0.02
    12   6     0.00  -0.00   0.02    -0.01   0.01  -0.00     0.00  -0.00   0.04
    13   8    -0.00  -0.00  -0.27     0.01  -0.00  -0.00    -0.00  -0.00  -0.02
    14   8     0.00   0.00   0.27    -0.01   0.03   0.00     0.00   0.00   0.20
    15   6    -0.00  -0.00   0.23     0.03   0.05   0.00    -0.00  -0.00  -0.00
    16   6    -0.00  -0.00   0.31     0.09   0.27  -0.00    -0.00  -0.00  -0.03
    17   6    -0.00  -0.00   0.21     0.10   0.30  -0.00    -0.00  -0.00  -0.02
    18   6    -0.14   0.03   0.12     0.07   0.21  -0.00     0.01  -0.01  -0.02
    19   6     0.14  -0.03   0.12     0.07   0.21  -0.00    -0.01   0.00  -0.02
    20   6    -0.14   0.03  -0.05    -0.00  -0.08   0.00     0.01  -0.00   0.00
    21   1    -0.26   0.06   0.19     0.09   0.30  -0.00     0.02  -0.01  -0.02
    22   6     0.14  -0.03  -0.05    -0.00  -0.08   0.00    -0.01   0.00   0.00
    23   1     0.26  -0.06   0.19     0.10   0.30  -0.00    -0.03   0.00  -0.02
    24   6     0.00   0.00  -0.14    -0.05  -0.26   0.00     0.00   0.00   0.01
    25   1    -0.26   0.06  -0.12    -0.04  -0.19   0.00     0.03  -0.00   0.01
    26   1     0.26  -0.06  -0.12    -0.03  -0.19   0.00    -0.03   0.01   0.01
    27   1     0.00   0.00  -0.27    -0.12  -0.53   0.00     0.00   0.01   0.02
                      7                      8                      9
                      A                      A                      A
 Frequencies --    131.1201               189.5627               195.7767
 Red. masses --     10.8797                 5.9027                 9.4714
 Frc consts  --      0.1102                 0.1250                 0.2139
 IR Inten    --      6.0569                 0.0973                24.4452
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00   0.02     0.00   0.00  -0.23     0.05  -0.05   0.00
     2   6    -0.00  -0.00  -0.06     0.00   0.00  -0.20     0.04   0.00   0.00
     3   6    -0.00   0.00  -0.04     0.00   0.00   0.17     0.07   0.03  -0.00
     4   6    -0.00   0.00   0.04     0.00   0.00   0.36     0.13   0.01  -0.00
     5   6    -0.00  -0.00   0.09     0.00   0.00   0.35     0.12  -0.05  -0.00
     6   6    -0.00  -0.00   0.07     0.00   0.00   0.13     0.10  -0.07  -0.00
     7   1    -0.00  -0.00   0.02     0.00   0.00  -0.53     0.02  -0.08   0.00
     8   1    -0.00  -0.00  -0.13     0.00  -0.00  -0.50     0.01   0.02   0.00
     9   1    -0.00   0.00  -0.10     0.00   0.00   0.15     0.07   0.06  -0.00
    10   1    -0.00  -0.00   0.09     0.00   0.00   0.10     0.10  -0.10  -0.00
    11  53     0.00  -0.00  -0.11     0.00  -0.00  -0.02     0.02  -0.06   0.00
    12   6    -0.00   0.00   0.12     0.00   0.00   0.05     0.23   0.08  -0.00
    13   8     0.00   0.00   0.59     0.00   0.00  -0.12     0.30   0.05   0.00
    14   8    -0.00  -0.00  -0.22     0.00   0.00  -0.14     0.22   0.22  -0.00
    15   6     0.00   0.00  -0.09    -0.00  -0.00   0.07    -0.11  -0.09   0.00
    16   6     0.00   0.00   0.21    -0.00  -0.00  -0.02    -0.12   0.00   0.00
    17   6     0.00   0.00   0.20    -0.00   0.00  -0.03    -0.16   0.06  -0.00
    18   6    -0.12   0.03   0.13     0.02  -0.01  -0.02    -0.21   0.08  -0.02
    19   6     0.12  -0.03   0.13    -0.02   0.01  -0.02    -0.21   0.08   0.02
    20   6    -0.12   0.03  -0.02     0.02  -0.00   0.00    -0.23   0.06  -0.01
    21   1    -0.22   0.05   0.19     0.03  -0.01  -0.03    -0.24   0.09   0.00
    22   6     0.12  -0.03  -0.02    -0.02   0.00   0.00    -0.23   0.06   0.01
    23   1     0.22  -0.05   0.19    -0.03   0.01  -0.03    -0.24   0.09  -0.00
    24   6     0.00  -0.00  -0.10    -0.00  -0.00   0.01    -0.26   0.04  -0.00
    25   1    -0.22   0.05  -0.08     0.03  -0.01   0.01    -0.22   0.05  -0.00
    26   1     0.22  -0.06  -0.08    -0.03   0.01   0.01    -0.21   0.05   0.00
    27   1    -0.00  -0.00  -0.21    -0.00  -0.00   0.03    -0.26   0.02   0.00
                     10                     11                     12
                      A                      A                      A
 Frequencies --    217.9971               245.0381               279.5389
 Red. masses --     17.4336                 7.1234                10.1304
 Frc consts  --      0.4881                 0.2520                 0.4664
 IR Inten    --    209.6476                22.6404                41.6181
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.01   0.00    -0.21  -0.21  -0.00     0.07   0.08  -0.00
     2   6    -0.10  -0.00   0.00    -0.23  -0.10  -0.00     0.07   0.07  -0.00
     3   6    -0.06   0.02  -0.00    -0.08  -0.00   0.00     0.02   0.04   0.00
     4   6    -0.06   0.02  -0.00     0.09  -0.07   0.00    -0.06   0.07   0.00
     5   6    -0.05   0.02  -0.00     0.09  -0.13   0.00    -0.03   0.02   0.00
     6   6    -0.09  -0.01  -0.00    -0.04  -0.25   0.00     0.03   0.09   0.00
     7   1    -0.10  -0.01   0.00    -0.30  -0.27  -0.00     0.08   0.08  -0.00
     8   1    -0.11   0.01   0.00    -0.33  -0.05  -0.00     0.10   0.06  -0.01
     9   1    -0.06   0.06  -0.00    -0.10   0.17   0.00     0.02  -0.02   0.00
    10   1    -0.08  -0.05   0.00    -0.02  -0.40   0.00     0.02   0.16   0.00
    11  53     0.26   0.02  -0.00    -0.01   0.08   0.00     0.01  -0.13   0.00
    12   6    -0.19  -0.06   0.00     0.12  -0.09   0.00    -0.09   0.09  -0.00
    13   8    -0.32  -0.03   0.00     0.10  -0.08  -0.00    -0.05   0.05  -0.01
    14   8    -0.18  -0.35   0.00     0.13  -0.10  -0.00    -0.10   0.14   0.00
    15   6    -0.04  -0.01   0.00     0.07   0.32  -0.00     0.15   0.57  -0.04
    16   6    -0.06   0.01   0.00     0.03   0.11  -0.00     0.08   0.29  -0.01
    17   6    -0.14   0.04  -0.00    -0.01  -0.04   0.00    -0.02  -0.05   0.01
    18   6    -0.20   0.05  -0.02    -0.02  -0.07   0.00    -0.07  -0.16   0.00
    19   6    -0.20   0.06   0.02    -0.02  -0.07   0.00    -0.06  -0.16   0.01
    20   6    -0.22   0.06  -0.02    -0.00  -0.01   0.00    -0.04  -0.03  -0.00
    21   1    -0.24   0.06  -0.00    -0.02  -0.09   0.00    -0.09  -0.22   0.01
    22   6    -0.22   0.06   0.02     0.00  -0.01  -0.00    -0.03  -0.03   0.00
    23   1    -0.24   0.06  -0.00    -0.02  -0.09   0.00    -0.08  -0.22   0.01
    24   6    -0.25   0.06  -0.00     0.02   0.07  -0.00     0.02   0.18  -0.00
    25   1    -0.20   0.05  -0.00     0.00   0.01  -0.00    -0.03  -0.01  -0.00
    26   1    -0.20   0.05   0.00     0.00   0.01  -0.00    -0.01  -0.01  -0.00
    27   1    -0.25   0.06  -0.00     0.05   0.17  -0.00     0.08   0.42  -0.01
                     13                     14                     15
                      A                      A                      A
 Frequencies --    291.3168               316.6612               394.2557
 Red. masses --      9.7126                 8.8927                 5.3254
 Frc consts  --      0.4856                 0.5254                 0.4877
 IR Inten    --     18.1509                 3.6803                 9.7505
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.02     0.07  -0.07  -0.00    -0.01   0.03   0.00
     2   6     0.00   0.00   0.04     0.10  -0.24   0.00    -0.01   0.00   0.00
     3   6     0.00   0.00  -0.03    -0.04  -0.31   0.00    -0.02  -0.01  -0.00
     4   6    -0.00   0.00  -0.05    -0.22  -0.20   0.00    -0.00  -0.01   0.00
     5   6    -0.00  -0.00  -0.03    -0.19  -0.06   0.00    -0.02   0.03   0.00
     6   6     0.00   0.00  -0.06    -0.11   0.01   0.00    -0.02   0.03  -0.00
     7   1     0.00   0.00   0.05     0.20   0.02  -0.00    -0.00   0.04   0.00
     8   1     0.00   0.00   0.11     0.21  -0.29   0.00     0.01  -0.00   0.00
     9   1     0.00   0.00  -0.03    -0.03  -0.48   0.00    -0.02  -0.00  -0.00
    10   1     0.00   0.00  -0.09    -0.13   0.13  -0.00    -0.02   0.03  -0.00
    11  53     0.00  -0.01  -0.05     0.05   0.07  -0.00    -0.00   0.01  -0.00
    12   6    -0.00   0.00   0.03    -0.10  -0.05   0.00     0.03  -0.03   0.00
    13   8    -0.00   0.00   0.18     0.16  -0.20   0.00     0.02  -0.02   0.00
    14   8    -0.00   0.00  -0.02    -0.15   0.36  -0.00     0.03  -0.04   0.00
    15   6     0.01   0.03   0.77     0.02   0.03   0.00    -0.07  -0.31   0.00
    16   6     0.00   0.01   0.07     0.01   0.02   0.00     0.08   0.34  -0.00
    17   6    -0.00  -0.00  -0.18    -0.00   0.00  -0.00     0.05   0.19  -0.00
    18   6     0.08  -0.03  -0.14    -0.02  -0.01  -0.00    -0.03  -0.14   0.00
    19   6    -0.08   0.01  -0.14    -0.02  -0.01   0.00    -0.03  -0.14   0.00
    20   6     0.09  -0.02   0.00    -0.02   0.00  -0.00    -0.03  -0.11   0.00
    21   1     0.16  -0.06  -0.19    -0.02  -0.01  -0.00    -0.07  -0.31   0.00
    22   6    -0.09   0.02   0.00    -0.02   0.00   0.00    -0.03  -0.12  -0.00
    23   1    -0.17   0.04  -0.19    -0.02  -0.01  -0.00    -0.07  -0.30   0.00
    24   6     0.00   0.01   0.06    -0.02   0.02  -0.00     0.06   0.22  -0.00
    25   1     0.18  -0.04   0.05    -0.01  -0.00  -0.00    -0.06  -0.25   0.00
    26   1    -0.18   0.04   0.05    -0.01  -0.00   0.00    -0.06  -0.25   0.00
    27   1     0.00   0.02   0.14    -0.01   0.03   0.00     0.14   0.51  -0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    412.4270               431.3909               435.5619
 Red. masses --      2.8549                 9.3953                 3.2320
 Frc consts  --      0.2861                 1.0302                 0.3613
 IR Inten    --      0.0024                 8.5929                 2.5250
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00  -0.00     0.12  -0.35  -0.00    -0.00   0.00  -0.14
     2   6     0.00  -0.00   0.00     0.10  -0.15  -0.00    -0.00   0.00  -0.07
     3   6     0.00  -0.00  -0.00     0.19  -0.03   0.01    -0.00   0.00   0.23
     4   6     0.00   0.00  -0.00     0.07   0.06  -0.00    -0.00  -0.00  -0.21
     5   6     0.00  -0.00   0.00     0.11  -0.20  -0.00    -0.00   0.00  -0.14
     6   6     0.00  -0.00  -0.00     0.09  -0.31   0.01    -0.00   0.00   0.23
     7   1     0.00  -0.00  -0.00     0.08  -0.38  -0.00    -0.00   0.00  -0.24
     8   1    -0.00  -0.00   0.01    -0.08  -0.08  -0.00     0.00   0.00  -0.07
     9   1     0.00  -0.00  -0.00     0.19  -0.09   0.01    -0.00   0.00   0.61
    10   1     0.00  -0.00  -0.01     0.10  -0.30   0.02    -0.00   0.00   0.61
    11  53     0.00  -0.00   0.00    -0.01   0.02  -0.00     0.00  -0.00  -0.00
    12   6    -0.00   0.00  -0.00    -0.12   0.22  -0.00     0.00  -0.00  -0.09
    13   8    -0.00   0.00  -0.00    -0.29   0.32   0.00     0.00  -0.00   0.04
    14   8    -0.00   0.00   0.00    -0.12   0.16   0.00     0.00  -0.00   0.03
    15   6     0.00   0.00  -0.00    -0.04  -0.08   0.00     0.00   0.00   0.01
    16   6    -0.00  -0.00   0.00    -0.01   0.04  -0.00     0.00  -0.00   0.01
    17   6    -0.00  -0.00   0.00     0.00   0.04  -0.00     0.00  -0.00  -0.00
    18   6    -0.05  -0.20   0.00     0.01  -0.02   0.01     0.00  -0.00  -0.00
    19   6     0.05   0.20  -0.00     0.01  -0.02  -0.01    -0.00   0.00  -0.00
    20   6     0.05   0.20  -0.00     0.01  -0.02   0.01     0.00   0.00  -0.00
    21   1    -0.12  -0.45   0.01     0.01  -0.05   0.00     0.00  -0.00  -0.00
    22   6    -0.05  -0.20   0.00     0.01  -0.02  -0.01    -0.00  -0.00   0.00
    23   1     0.12   0.45  -0.01     0.01  -0.05   0.00    -0.00   0.00  -0.00
    24   6    -0.00  -0.00  -0.00     0.03   0.03  -0.00    -0.00   0.00   0.00
    25   1     0.11   0.43  -0.01    -0.01  -0.05   0.00     0.00   0.00   0.00
    26   1    -0.11  -0.43   0.01    -0.01  -0.05  -0.00    -0.00  -0.00   0.00
    27   1    -0.00  -0.00  -0.00     0.04   0.07  -0.00    -0.00  -0.00   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --    478.8253               546.1658               546.8432
 Red. masses --      4.6802                 8.1307                 7.9947
 Frc consts  --      0.6322                 1.4290                 1.4086
 IR Inten    --      7.1774                 1.7867                 0.0194
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00  -0.21     0.02   0.03   0.00    -0.00  -0.00  -0.01
     2   6     0.00  -0.00   0.25     0.03  -0.18   0.00    -0.00   0.01   0.01
     3   6     0.00  -0.00  -0.10    -0.10  -0.24   0.00     0.00   0.01  -0.01
     4   6    -0.00  -0.00  -0.24    -0.16  -0.09   0.00     0.01   0.00  -0.00
     5   6     0.00   0.00   0.37    -0.24  -0.01   0.00     0.01   0.00   0.02
     6   6    -0.00  -0.00   0.01    -0.18   0.09  -0.00     0.01  -0.00   0.00
     7   1    -0.00  -0.00  -0.56     0.19   0.15  -0.00    -0.01  -0.01  -0.02
     8   1     0.00   0.00   0.55     0.17  -0.24   0.00    -0.01   0.01   0.01
     9   1     0.00  -0.00  -0.20    -0.08  -0.38  -0.00     0.00   0.02  -0.02
    10   1    -0.00  -0.00  -0.11    -0.20   0.23  -0.00     0.01  -0.01  -0.01
    11  53    -0.00   0.00  -0.00     0.01  -0.00   0.00    -0.00   0.00   0.00
    12   6    -0.00   0.00  -0.13     0.21   0.17  -0.00    -0.01  -0.01  -0.01
    13   8    -0.00   0.00   0.03    -0.03   0.36  -0.00     0.00  -0.02  -0.01
    14   8     0.00   0.00   0.06     0.28  -0.18   0.00    -0.01   0.01   0.00
    15   6     0.00   0.00  -0.02     0.01   0.04  -0.01    -0.00  -0.00  -0.22
    16   6    -0.00  -0.00  -0.02     0.01   0.06   0.03     0.00   0.00   0.65
    17   6    -0.00  -0.00   0.01    -0.02  -0.07  -0.01     0.00   0.01  -0.18
    18   6    -0.00   0.00   0.01    -0.00  -0.01  -0.01     0.00  -0.00  -0.23
    19   6     0.00  -0.00   0.01    -0.00  -0.01  -0.01    -0.00  -0.00  -0.23
    20   6    -0.00  -0.00  -0.00     0.01   0.03   0.00     0.03  -0.01   0.05
    21   1    -0.00   0.01   0.01     0.03   0.07  -0.02     0.13  -0.04  -0.32
    22   6     0.00   0.00  -0.00     0.01   0.03   0.00    -0.03   0.01   0.05
    23   1     0.00  -0.01   0.01     0.02   0.07  -0.02    -0.14   0.02  -0.32
    24   6    -0.00  -0.00  -0.00    -0.01  -0.04   0.01     0.00   0.01   0.10
    25   1    -0.01  -0.00  -0.00     0.04   0.12   0.00     0.18  -0.06   0.14
    26   1     0.01   0.00  -0.00     0.02   0.13   0.00    -0.19   0.04   0.14
    27   1    -0.00  -0.00  -0.00    -0.01  -0.05   0.01     0.00   0.01   0.11
                     22                     23                     24
                      A                      A                      A
 Frequencies --    563.7701               579.7501               638.9994
 Red. masses --      4.0101                 8.5265                 6.6254
 Frc consts  --      0.7509                 1.6885                 1.5939
 IR Inten    --     37.9535                28.7745                 0.0863
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.01  -0.00     0.00  -0.01  -0.00     0.00   0.00  -0.00
     2   6    -0.00   0.02  -0.00    -0.00  -0.01   0.00     0.00   0.00   0.00
     3   6     0.01   0.02  -0.00     0.01  -0.00  -0.00    -0.00  -0.00  -0.00
     4   6     0.02   0.01  -0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
     5   6     0.03   0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
     6   6     0.02  -0.01   0.00    -0.00  -0.01  -0.00     0.00   0.00   0.00
     7   1    -0.02  -0.02  -0.00     0.00  -0.01  -0.00    -0.00   0.00   0.00
     8   1    -0.02   0.02  -0.00    -0.01  -0.00   0.00     0.00   0.00   0.00
     9   1     0.01   0.04   0.00     0.01  -0.00  -0.00    -0.00  -0.00   0.00
    10   1     0.02  -0.03   0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
    11  53     0.00   0.00   0.00    -0.04   0.01  -0.00     0.00  -0.00  -0.00
    12   6    -0.02  -0.02   0.00    -0.02  -0.01   0.00     0.00   0.00   0.00
    13   8     0.00  -0.04   0.00    -0.03   0.02  -0.00    -0.00   0.00   0.00
    14   8    -0.03   0.02  -0.00    -0.01  -0.00  -0.00     0.00  -0.00  -0.00
    15   6    -0.04  -0.12  -0.00     0.35  -0.11   0.00     0.00   0.00   0.04
    16   6     0.06   0.32   0.00     0.38  -0.06   0.00    -0.00  -0.00  -0.18
    17   6    -0.09  -0.27   0.00     0.30  -0.10   0.00    -0.00  -0.00  -0.12
    18   6    -0.01  -0.06   0.01    -0.02  -0.00  -0.19    -0.24   0.06  -0.17
    19   6    -0.01  -0.06  -0.01    -0.02  -0.00   0.19     0.24  -0.06  -0.17
    20   6     0.04   0.12   0.01    -0.07   0.03  -0.18    -0.26   0.07   0.24
    21   1     0.08   0.27  -0.00    -0.25   0.09  -0.04    -0.12   0.03  -0.24
    22   6     0.03   0.12  -0.01    -0.07   0.03   0.18     0.26  -0.07   0.24
    23   1     0.08   0.27  -0.01    -0.25   0.09   0.04     0.12  -0.03  -0.24
    24   6    -0.03  -0.17   0.00    -0.35   0.08  -0.00     0.00   0.00   0.13
    25   1     0.13   0.50  -0.00     0.16   0.01  -0.05    -0.15   0.04   0.31
    26   1     0.12   0.50  -0.01     0.16   0.01   0.05     0.15  -0.04   0.31
    27   1    -0.02  -0.16   0.00    -0.35   0.08  -0.00    -0.00  -0.00  -0.31
                     25                     26                     27
                      A                      A                      A
 Frequencies --    660.2823               682.5965               706.6647
 Red. masses --      6.8389                 4.3816                 8.0595
 Frc consts  --      1.7567                 1.2029                 2.3713
 IR Inten    --     13.9125                11.9764                42.9503
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.13  -0.00    -0.00   0.00   0.22     0.22  -0.25   0.00
     2   6    -0.01   0.23   0.00    -0.00  -0.00  -0.21     0.16   0.28  -0.00
     3   6    -0.38  -0.07  -0.00    -0.00  -0.00   0.21     0.01   0.18   0.00
     4   6    -0.09  -0.17   0.00     0.00  -0.00  -0.18    -0.23   0.19  -0.00
     5   6     0.01  -0.31   0.00     0.00   0.00   0.24    -0.25  -0.20   0.00
     6   6     0.39  -0.04   0.00     0.00  -0.00  -0.19    -0.11  -0.14  -0.00
     7   1    -0.23  -0.09  -0.00    -0.00   0.00   0.32     0.10  -0.34   0.00
     8   1     0.28   0.11   0.00     0.00  -0.00  -0.49    -0.10   0.39  -0.00
     9   1    -0.37  -0.19  -0.00    -0.00   0.00   0.33     0.05  -0.16   0.00
    10   1     0.38   0.03   0.00     0.00  -0.00  -0.49    -0.16   0.25  -0.00
    11  53     0.01   0.01  -0.00     0.00   0.00   0.00    -0.00   0.01  -0.00
    12   6     0.02   0.00   0.00    -0.00  -0.00  -0.20    -0.07   0.11  -0.00
    13   8    -0.08   0.05  -0.00    -0.00   0.00   0.05     0.26  -0.06   0.00
    14   8     0.02   0.03  -0.00     0.00   0.00   0.06    -0.04  -0.20   0.00
    15   6    -0.00  -0.02  -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     0.00   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   0.01   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                     29                     30
                      A                      A                      A
 Frequencies --    707.8738               765.3754               784.9118
 Red. masses --      1.8492                 1.5633                 1.8045
 Frc consts  --      0.5459                 0.5396                 0.6550
 IR Inten    --     76.8355               153.2651                83.5149
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.00     0.00  -0.00  -0.04    -0.00   0.00   0.00
     2   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.08    -0.00  -0.00   0.00
     3   6     0.00  -0.00   0.00    -0.00  -0.00  -0.03     0.00  -0.00   0.00
     4   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.06     0.00  -0.00   0.00
     5   6     0.00   0.00  -0.00     0.00   0.00   0.08     0.00   0.00  -0.00
     6   6     0.00   0.00   0.00     0.00  -0.00  -0.07    -0.00   0.00  -0.00
     7   1    -0.00   0.00  -0.00     0.00   0.00   0.55     0.00   0.00  -0.00
     8   1     0.00  -0.00  -0.00     0.00   0.00   0.54     0.00  -0.00  -0.00
     9   1    -0.00   0.00  -0.00     0.00   0.00   0.47     0.00   0.00  -0.00
    10   1     0.00  -0.00  -0.00     0.00   0.00   0.35     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   0.15    -0.00  -0.00  -0.00
    13   8    -0.00   0.00   0.00     0.00  -0.00  -0.04    -0.00   0.00   0.00
    14   8     0.00   0.00   0.00    -0.00  -0.00  -0.04    -0.00   0.00   0.00
    15   6    -0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00   0.01  -0.00
    16   6    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.01  -0.06   0.00
    17   6    -0.03  -0.11   0.00     0.00   0.00  -0.00     0.05   0.19  -0.00
    18   6     0.02   0.08  -0.00     0.00   0.00  -0.00    -0.02  -0.09   0.00
    19   6     0.02   0.08  -0.00    -0.00  -0.00  -0.00    -0.02  -0.09   0.00
    20   6    -0.04  -0.14   0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
    21   1     0.13   0.50  -0.01    -0.00   0.00  -0.00     0.03   0.10  -0.00
    22   6    -0.04  -0.14   0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
    23   1     0.13   0.50  -0.01     0.00   0.00  -0.00     0.02   0.10  -0.00
    24   6     0.02   0.08  -0.00    -0.00  -0.00   0.00    -0.03  -0.12   0.00
    25   1     0.03   0.12  -0.00    -0.00  -0.00   0.00     0.14   0.55  -0.01
    26   1     0.03   0.12  -0.00     0.00   0.00  -0.00     0.14   0.55  -0.01
    27   1     0.15   0.57  -0.01     0.00   0.00   0.00     0.13   0.49  -0.01
                     31                     32                     33
                      A                      A                      A
 Frequencies --    819.2716               822.9186               850.6601
 Red. masses --      2.9483                 6.3181                 9.8104
 Frc consts  --      1.1659                 2.5209                 4.1826
 IR Inten    --      4.3384                77.0065                91.0295
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.09    -0.00   0.00   0.00    -0.11   0.14  -0.00
     2   6     0.00  -0.00   0.02    -0.00  -0.01   0.00    -0.10  -0.25   0.00
     3   6    -0.00  -0.00   0.02    -0.00  -0.00   0.00    -0.01  -0.12   0.00
     4   6    -0.00  -0.00  -0.21    -0.00   0.00  -0.00     0.01   0.03   0.00
     5   6    -0.00   0.00   0.01     0.00   0.00   0.00     0.14   0.03  -0.00
     6   6     0.00   0.00   0.06     0.00  -0.00   0.00     0.24   0.03  -0.00
     7   1    -0.00  -0.00  -0.59    -0.00   0.00  -0.00    -0.08   0.16   0.00
     8   1    -0.00  -0.00  -0.40     0.00  -0.01  -0.00     0.12  -0.35   0.00
     9   1     0.00   0.00   0.07    -0.00  -0.01   0.00    -0.03  -0.03   0.00
    10   1    -0.00  -0.00  -0.56     0.00   0.00  -0.00     0.28  -0.25   0.00
    11  53     0.00  -0.00   0.00    -0.01   0.00  -0.00    -0.01  -0.00   0.00
    12   6     0.00   0.00   0.32    -0.01  -0.00   0.00    -0.25   0.33  -0.00
    13   8    -0.00  -0.00  -0.07     0.01   0.01  -0.00     0.39   0.14  -0.00
    14   8    -0.00  -0.00  -0.08    -0.01  -0.01  -0.00    -0.28  -0.24   0.00
    15   6    -0.00   0.00  -0.00     0.30  -0.07   0.00    -0.02  -0.01  -0.00
    16   6    -0.00   0.00  -0.00     0.27  -0.07   0.00    -0.01   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    -0.09   0.03   0.19     0.00  -0.00  -0.01
    19   6     0.00   0.00   0.00    -0.09   0.02  -0.19     0.00  -0.00   0.01
    20   6     0.00  -0.00  -0.00    -0.15   0.04   0.25     0.01  -0.00  -0.01
    21   1     0.00   0.00  -0.00    -0.02   0.01   0.16     0.00  -0.00  -0.01
    22   6     0.00   0.00   0.00    -0.15   0.04  -0.25     0.01  -0.00   0.01
    23   1    -0.00  -0.00   0.00    -0.02  -0.00  -0.16     0.00   0.00   0.01
    24   6    -0.00   0.00   0.00     0.18  -0.04   0.00    -0.01   0.00  -0.00
    25   1     0.00   0.00   0.00    -0.44   0.11   0.09     0.02  -0.01  -0.00
    26   1     0.00  -0.00   0.00    -0.44   0.11  -0.09     0.02  -0.01   0.00
    27   1    -0.00   0.00  -0.00     0.17  -0.05   0.00    -0.01   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    873.5086               905.6779               961.6999
 Red. masses --      1.2474                 1.3561                 1.3964
 Frc consts  --      0.5608                 0.6554                 0.7609
 IR Inten    --      0.0008                 0.0030                 6.4738
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00  -0.00    -0.00  -0.00  -0.03    -0.00   0.00   0.00
     2   6    -0.00  -0.00  -0.00     0.00   0.00   0.07    -0.00  -0.00  -0.00
     3   6     0.00   0.00  -0.00     0.00   0.00   0.09     0.00   0.00  -0.00
     4   6     0.00   0.00   0.00    -0.00  -0.00  -0.05     0.00   0.00   0.00
     5   6     0.00  -0.00  -0.00     0.00   0.00   0.02    -0.00  -0.00  -0.00
     6   6     0.00   0.00   0.00    -0.00  -0.00  -0.11     0.00   0.00  -0.00
     7   1    -0.00   0.00   0.00     0.00   0.00   0.16    -0.00   0.00  -0.00
     8   1    -0.00  -0.00   0.00    -0.00  -0.00  -0.43    -0.00  -0.00   0.00
     9   1     0.00   0.00   0.00    -0.00  -0.00  -0.57     0.00   0.00   0.00
    10   1     0.00  -0.00  -0.00     0.00   0.00   0.66     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   0.06    -0.00  -0.00  -0.00
    13   8     0.00  -0.00   0.00     0.00  -0.00  -0.01    -0.00   0.00  -0.00
    14   8    -0.00   0.00   0.00    -0.00  -0.00  -0.01    -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    -0.01  -0.02   0.00
    17   6     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.02   0.06  -0.00
    18   6    -0.02  -0.08   0.00    -0.00  -0.00  -0.00    -0.03  -0.10   0.00
    19   6     0.02   0.08  -0.00     0.00   0.00  -0.00    -0.03  -0.10   0.00
    20   6    -0.02  -0.07   0.00    -0.00  -0.00  -0.00     0.00   0.01   0.00
    21   1     0.13   0.50  -0.01     0.00   0.00   0.00     0.14   0.56  -0.01
    22   6     0.02   0.07  -0.00     0.00   0.00  -0.00     0.00   0.01  -0.00
    23   1    -0.13  -0.49   0.01    -0.00  -0.00   0.00     0.14   0.56  -0.01
    24   6    -0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.09  -0.00
    25   1     0.12   0.46  -0.01     0.00   0.00  -0.00    -0.02  -0.09   0.00
    26   1    -0.12  -0.46   0.01    -0.00  -0.00   0.00    -0.02  -0.08   0.00
    27   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.14  -0.52   0.01
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1002.0448              1016.3210              1021.3338
 Red. masses --      1.3740                 1.3775                 6.5031
 Frc consts  --      0.8129                 0.8383                 3.9967
 IR Inten    --      1.8716                 0.0041                15.0442
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.09     0.00  -0.00   0.00     0.10  -0.13   0.00
     2   6     0.00   0.00   0.05     0.00   0.00   0.00     0.03   0.05  -0.00
     3   6    -0.00  -0.00  -0.11    -0.00  -0.00  -0.00    -0.19  -0.04   0.00
     4   6     0.00   0.00   0.04     0.00  -0.00   0.00     0.03  -0.03   0.00
     5   6     0.00   0.00   0.01     0.00   0.00  -0.00     0.11   0.21  -0.00
     6   6    -0.00  -0.00  -0.09    -0.00  -0.00  -0.00    -0.05  -0.02   0.00
     7   1    -0.00  -0.00  -0.52     0.00  -0.00  -0.00     0.09  -0.14   0.00
     8   1    -0.00  -0.00  -0.27     0.00   0.00  -0.00     0.07   0.02  -0.00
     9   1     0.00   0.00   0.60    -0.00  -0.00   0.00    -0.19  -0.09   0.00
    10   1     0.00   0.00   0.51    -0.00  -0.00   0.00    -0.03  -0.09   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  -0.03    -0.00  -0.00  -0.00    -0.01  -0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.03  -0.00
    14   8    -0.00   0.00   0.00    -0.00  -0.00   0.00    -0.03  -0.01   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     0.02  -0.00  -0.00
    18   6     0.00   0.00   0.00    -0.02  -0.08   0.00    -0.16   0.04  -0.31
    19   6    -0.00  -0.00   0.00     0.02   0.09  -0.00    -0.16   0.05   0.31
    20   6    -0.00  -0.00  -0.00     0.02   0.09  -0.00    -0.02   0.01   0.04
    21   1    -0.00  -0.00   0.00     0.12   0.45  -0.01    -0.14   0.03  -0.35
    22   6     0.00   0.00   0.00    -0.02  -0.09  -0.00    -0.02   0.01  -0.04
    23   1     0.00   0.00   0.00    -0.11  -0.46   0.01    -0.14   0.04   0.35
    24   6    -0.00  -0.00   0.00    -0.00   0.00   0.00     0.33  -0.09   0.00
    25   1     0.00   0.00  -0.00    -0.13  -0.50   0.01     0.00  -0.01   0.04
    26   1    -0.00  -0.00   0.00     0.13   0.50  -0.01     0.00  -0.01  -0.04
    27   1     0.00   0.00   0.00    -0.00   0.00   0.00     0.35  -0.08  -0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1021.7088              1033.2612              1034.5023
 Red. masses --      7.1245                 1.3159                 1.3245
 Frc consts  --      4.3818                 0.8278                 0.8351
 IR Inten    --     29.6162                 0.0238                 0.0340
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.18  -0.23   0.00     0.00  -0.00   0.00    -0.00   0.00   0.10
     2   6     0.05   0.09  -0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.12
     3   6    -0.33  -0.06   0.00    -0.00  -0.00   0.00     0.00   0.00   0.07
     4   6     0.05  -0.06   0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
     5   6     0.20   0.38  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.01
     6   6    -0.09  -0.04   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.04
     7   1     0.17  -0.25   0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.57
     8   1     0.14   0.04  -0.00     0.00   0.00   0.00     0.00   0.00   0.66
     9   1    -0.34  -0.17   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.40
    10   1    -0.06  -0.18   0.00    -0.00  -0.00   0.00     0.00   0.00   0.24
    11  53    -0.00  -0.01   0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    12   6    -0.02  -0.01   0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    13   8     0.03   0.05  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    14   8    -0.05  -0.02   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    15   6    -0.00   0.01   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    16   6    -0.01   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    17   6    -0.01   0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    18   6     0.10  -0.02   0.19    -0.01  -0.03   0.00    -0.00  -0.00  -0.00
    19   6     0.10  -0.03  -0.19    -0.01  -0.03  -0.00     0.00   0.00  -0.00
    20   6     0.01  -0.00  -0.03     0.02   0.08  -0.00     0.00   0.00   0.00
    21   1     0.09  -0.02   0.21     0.06   0.21  -0.00     0.00   0.00   0.00
    22   6     0.01  -0.00   0.03     0.02   0.08  -0.00    -0.00  -0.00   0.00
    23   1     0.09  -0.02  -0.21     0.06   0.21  -0.01    -0.00  -0.00   0.00
    24   6    -0.20   0.06  -0.00    -0.03  -0.10   0.00     0.00   0.00   0.00
    25   1     0.00   0.01  -0.03    -0.13  -0.49   0.01    -0.00  -0.00   0.00
    26   1     0.00   0.01   0.03    -0.13  -0.48   0.01     0.00   0.00   0.00
    27   1    -0.21   0.05   0.00     0.15   0.59  -0.01    -0.00  -0.00  -0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1057.2096              1066.5809              1109.4512
 Red. masses --      2.1303                 2.1406                 1.5225
 Frc consts  --      1.4029                 1.4347                 1.1041
 IR Inten    --     24.2211                 8.8680                16.3625
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00  -0.00     0.13  -0.10   0.00     0.00  -0.00  -0.00
     2   6     0.00   0.00   0.00    -0.12  -0.16   0.00    -0.00  -0.00  -0.00
     3   6     0.00  -0.00   0.00    -0.08   0.08   0.00    -0.00   0.00   0.00
     4   6    -0.00  -0.00   0.00    -0.01   0.04  -0.00     0.00  -0.00  -0.00
     5   6     0.00  -0.00   0.00    -0.04  -0.01   0.00    -0.00  -0.00   0.00
     6   6    -0.00  -0.00   0.00     0.10   0.10  -0.00    -0.00   0.00   0.00
     7   1    -0.00   0.00   0.00     0.32   0.03  -0.00     0.00   0.00   0.00
     8   1     0.00   0.00  -0.00    -0.32  -0.09   0.00    -0.00  -0.00   0.00
     9   1     0.00  -0.01   0.00    -0.14   0.60  -0.00    -0.00   0.00  -0.00
    10   1    -0.00  -0.00  -0.00     0.06   0.55  -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     0.01   0.00  -0.00    -0.00  -0.00  -0.00
    13   8    -0.00   0.00  -0.00    -0.01  -0.03   0.00    -0.00   0.00  -0.00
    14   8    -0.00  -0.00  -0.00     0.02   0.00  -0.00    -0.00  -0.00   0.00
    15   6     0.02  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    16   6     0.01  -0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.02
    17   6    -0.02   0.01   0.00     0.00   0.00  -0.00     0.00   0.00   0.05
    18   6    -0.05   0.01   0.07     0.00  -0.00   0.00    -0.10   0.03  -0.05
    19   6    -0.05   0.01  -0.07     0.00  -0.00  -0.00     0.10  -0.03  -0.05
    20   6     0.02  -0.01  -0.18     0.00  -0.00  -0.00     0.05  -0.02  -0.06
    21   1    -0.34   0.09   0.24    -0.00   0.00   0.00    -0.45   0.12   0.16
    22   6     0.02  -0.01   0.18     0.00  -0.00   0.00    -0.06   0.01  -0.06
    23   1    -0.34   0.08  -0.24    -0.00   0.00  -0.00     0.45  -0.11   0.16
    24   6     0.13  -0.04   0.00     0.00  -0.00  -0.00     0.00   0.00   0.08
    25   1    -0.31   0.07  -0.39    -0.00   0.00  -0.00     0.27  -0.07   0.07
    26   1    -0.30   0.09   0.39    -0.00   0.00   0.00    -0.27   0.07   0.06
    27   1     0.15  -0.04   0.00     0.00  -0.00  -0.00     0.00   0.01   0.55
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1138.3704              1179.0733              1181.2096
 Red. masses --      1.6825                 1.1096                 1.2532
 Frc consts  --      1.2846                 0.9089                 1.0302
 IR Inten    --      5.1906                 0.9270                 2.9885
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.05  -0.00    -0.00  -0.00   0.00     0.05   0.05  -0.00
     2   6     0.06   0.00  -0.00     0.00   0.00   0.00    -0.04  -0.02   0.00
     3   6    -0.06   0.05  -0.00     0.00  -0.00  -0.00    -0.03   0.00   0.00
     4   6     0.10  -0.05   0.00     0.00  -0.00  -0.00    -0.03   0.08  -0.00
     5   6     0.01  -0.11   0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     6   6    -0.14  -0.05   0.00    -0.00   0.00  -0.00     0.01  -0.06   0.00
     7   1     0.29   0.27  -0.00    -0.00  -0.00  -0.00     0.59   0.46  -0.00
     8   1     0.53  -0.20  -0.00     0.00   0.00  -0.00    -0.26   0.07   0.00
     9   1    -0.13   0.64  -0.00     0.00   0.00   0.00    -0.01  -0.23   0.00
    10   1    -0.15  -0.10   0.00    -0.00   0.00   0.00     0.06  -0.54   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   0.02  -0.00    -0.00  -0.00  -0.00     0.01   0.01  -0.00
    13   8     0.01   0.01  -0.00     0.00   0.00  -0.00    -0.02  -0.04   0.00
    14   8    -0.03  -0.00   0.00    -0.00  -0.00  -0.00     0.02   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  -0.00  -0.01    -0.00   0.00   0.00
    19   6    -0.00   0.00   0.00    -0.01   0.00  -0.01    -0.00   0.00  -0.00
    20   6    -0.00   0.00   0.00    -0.04   0.01  -0.02    -0.00   0.00   0.00
    21   1    -0.00   0.00   0.00     0.13  -0.04  -0.09    -0.01   0.00   0.00
    22   6    -0.00   0.00  -0.00     0.04  -0.01  -0.02    -0.00   0.00  -0.00
    23   1    -0.00   0.00  -0.00    -0.13   0.03  -0.09    -0.01   0.00  -0.00
    24   6     0.00  -0.00   0.00     0.00   0.00   0.07     0.00  -0.00   0.00
    25   1     0.00  -0.00   0.00    -0.40   0.10  -0.24     0.00  -0.00   0.00
    26   1     0.00  -0.00  -0.00     0.40  -0.11  -0.24     0.00  -0.00  -0.00
    27   1     0.00  -0.00  -0.00     0.00   0.01   0.69     0.00  -0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1187.3503              1199.8681              1252.0408
 Red. masses --      2.0607                 1.1147                 3.8946
 Frc consts  --      1.7117                 0.9455                 3.5971
 IR Inten    --     21.3677                 1.8719                15.7251
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.01   0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
     2   6     0.05  -0.10   0.00     0.00  -0.00  -0.00    -0.00   0.01  -0.00
     3   6    -0.04   0.05  -0.00    -0.00   0.00  -0.00     0.00  -0.01   0.00
     4   6    -0.13   0.18  -0.00    -0.00   0.00  -0.00     0.01  -0.01   0.00
     5   6    -0.01   0.06  -0.00     0.00   0.00  -0.00    -0.00   0.00  -0.00
     6   6     0.07  -0.03   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     7   1    -0.27  -0.20   0.00     0.01   0.00  -0.00    -0.01  -0.01   0.00
     8   1     0.73  -0.39   0.00     0.00  -0.00  -0.00    -0.02   0.01  -0.00
     9   1    -0.06   0.11  -0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
    10   1     0.10  -0.29   0.00     0.00  -0.01   0.00    -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     0.02   0.02  -0.00     0.00   0.00  -0.00     0.00   0.02  -0.00
    13   8    -0.04  -0.08   0.00    -0.00  -0.00   0.00    -0.00  -0.01   0.00
    14   8     0.07   0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
    15   6    -0.00  -0.00   0.00     0.01  -0.00   0.00    -0.19   0.04  -0.00
    16   6     0.00   0.00  -0.00     0.01  -0.00   0.00    -0.10   0.03  -0.00
    17   6     0.01  -0.00  -0.00    -0.02   0.01  -0.00     0.40  -0.10   0.00
    18   6     0.00  -0.00   0.00     0.04  -0.01  -0.03     0.07  -0.02  -0.02
    19   6     0.00  -0.00  -0.00     0.04  -0.01   0.03     0.07  -0.02   0.02
    20   6    -0.00   0.00   0.00    -0.03   0.01  -0.03    -0.09   0.03   0.09
    21   1    -0.01   0.00   0.01     0.44  -0.12  -0.27    -0.29   0.08   0.22
    22   6    -0.00   0.00  -0.00    -0.03   0.01   0.03    -0.09   0.02  -0.09
    23   1    -0.01   0.00  -0.01     0.44  -0.11   0.27    -0.29   0.07  -0.22
    24   6     0.00  -0.00   0.00    -0.01   0.00  -0.00     0.01  -0.00  -0.00
    25   1    -0.00   0.00   0.00    -0.39   0.10  -0.24    -0.45   0.12  -0.11
    26   1    -0.00   0.00  -0.00    -0.39   0.10   0.24    -0.45   0.12   0.11
    27   1     0.00  -0.00   0.00    -0.01   0.00  -0.00     0.00  -0.00  -0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1284.5539              1319.2082              1333.9253
 Red. masses --      1.5085                 3.9695                 7.5035
 Frc consts  --      1.4666                 4.0702                 7.8664
 IR Inten    --      7.1866                 5.5249               127.0606
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.00  -0.00     0.00  -0.00  -0.00    -0.23  -0.17   0.00
     2   6     0.03   0.02  -0.00    -0.00  -0.00   0.00     0.24  -0.12   0.00
     3   6     0.06  -0.02   0.00    -0.00   0.00  -0.00    -0.04   0.31  -0.00
     4   6    -0.08  -0.11   0.00     0.00   0.00  -0.00    -0.30  -0.13   0.00
     5   6    -0.10   0.08  -0.00     0.00  -0.00   0.00     0.28  -0.13   0.00
     6   6     0.05   0.01  -0.00     0.00   0.00  -0.00    -0.01   0.26  -0.00
     7   1    -0.14  -0.13   0.00    -0.00  -0.00   0.00     0.40   0.32  -0.00
     8   1    -0.20   0.13  -0.00     0.00  -0.00  -0.00    -0.13   0.04   0.00
     9   1    -0.01   0.66  -0.00    -0.00  -0.00   0.00     0.02  -0.26   0.00
    10   1     0.13  -0.63   0.00    -0.00   0.00   0.00     0.05  -0.25   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  -0.03   0.00     0.00   0.00  -0.00     0.02  -0.20   0.00
    13   8     0.01   0.04  -0.00    -0.00  -0.00  -0.00     0.05   0.14  -0.00
    14   8    -0.00  -0.00   0.00     0.00   0.00   0.00    -0.03  -0.00   0.00
    15   6     0.00   0.00   0.00    -0.00   0.00   0.01    -0.01  -0.00  -0.00
    16   6    -0.00   0.00  -0.00    -0.00  -0.00  -0.03    -0.01   0.00  -0.00
    17   6     0.00  -0.00   0.00     0.00   0.00   0.34     0.01  -0.00   0.00
    18   6     0.00  -0.00  -0.00     0.11  -0.03  -0.11     0.00  -0.00  -0.00
    19   6     0.00  -0.00   0.00    -0.11   0.03  -0.11     0.00  -0.00   0.00
    20   6    -0.00   0.00   0.00    -0.15   0.04  -0.12    -0.00   0.00   0.00
    21   1    -0.00  -0.00   0.00     0.29  -0.08  -0.23    -0.01   0.00   0.01
    22   6    -0.00   0.00  -0.00     0.15  -0.04  -0.12    -0.00   0.00  -0.00
    23   1    -0.00  -0.00  -0.00    -0.29   0.08  -0.23    -0.01   0.00  -0.01
    24   6    -0.00  -0.00   0.00     0.00   0.00   0.15    -0.00   0.00   0.00
    25   1    -0.00   0.00  -0.00     0.40  -0.10   0.21    -0.02   0.00  -0.00
    26   1    -0.00   0.00   0.00    -0.40   0.11   0.21    -0.02   0.00   0.00
    27   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.12    -0.00   0.00  -0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1353.8577              1368.5255              1479.9434
 Red. masses --      1.5513                 8.3613                 2.2828
 Frc consts  --      1.6753                 9.2263                 2.9458
 IR Inten    --      1.5010               417.7354                77.9893
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.00    -0.08  -0.07   0.00    -0.11  -0.09   0.00
     2   6    -0.00   0.00  -0.00     0.16  -0.00  -0.00    -0.09   0.12  -0.00
     3   6     0.00  -0.00  -0.00    -0.03   0.02  -0.00     0.10  -0.01  -0.00
     4   6     0.00   0.00   0.00     0.01  -0.22   0.00    -0.10  -0.12   0.00
     5   6    -0.00   0.00  -0.00     0.13  -0.04   0.00    -0.01   0.11  -0.00
     6   6     0.00  -0.00   0.00    -0.07   0.18  -0.00     0.10  -0.10   0.00
     7   1    -0.00  -0.00   0.00    -0.09  -0.07   0.00     0.54   0.40  -0.00
     8   1     0.00  -0.00  -0.00    -0.48   0.27  -0.00     0.46  -0.10  -0.00
     9   1     0.00   0.00  -0.00    -0.05   0.13  -0.00     0.11   0.10  -0.00
    10   1    -0.00   0.00  -0.00    -0.03  -0.21   0.00     0.05   0.43  -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    -0.07   0.57  -0.00    -0.02   0.05  -0.00
    13   8     0.00   0.00   0.00    -0.13  -0.31   0.00    -0.01  -0.01   0.00
    14   8    -0.00   0.00  -0.00     0.17  -0.03  -0.00     0.03  -0.00  -0.00
    15   6     0.00  -0.00  -0.00     0.02  -0.01   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.01     0.02  -0.00   0.00     0.00  -0.00   0.00
    17   6    -0.00  -0.00  -0.03    -0.02   0.01  -0.00    -0.00   0.00  -0.00
    18   6     0.11  -0.03  -0.04    -0.01   0.00   0.00    -0.00   0.00   0.00
    19   6    -0.11   0.03  -0.04    -0.01   0.00  -0.00    -0.00   0.00  -0.00
    20   6    -0.04   0.01  -0.00     0.00  -0.00  -0.01     0.00  -0.00  -0.00
    21   1    -0.47   0.13   0.31     0.02  -0.01  -0.01     0.00  -0.00   0.00
    22   6     0.04  -0.01  -0.00     0.00  -0.00   0.01     0.00  -0.00   0.00
    23   1     0.47  -0.12   0.31     0.02  -0.01   0.01     0.00  -0.00   0.00
    24   6     0.00   0.00   0.12     0.00  -0.00   0.00     0.00  -0.00  -0.00
    25   1    -0.25   0.06  -0.13     0.03  -0.01   0.01     0.00  -0.00   0.00
    26   1     0.25  -0.07  -0.13     0.03  -0.01  -0.01     0.00  -0.00  -0.00
    27   1    -0.00  -0.00  -0.35     0.00  -0.00  -0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1481.5754              1499.0833              1532.8547
 Red. masses --      2.2526                 2.5240                 2.3386
 Frc consts  --      2.9133                 3.3419                 3.2375
 IR Inten    --     12.8389                15.4529                31.3677
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.05  -0.11   0.00    -0.00   0.00  -0.00
     2   6     0.00  -0.00  -0.00    -0.14   0.01   0.00     0.00  -0.00  -0.00
     3   6    -0.00  -0.00   0.00     0.02   0.14  -0.00    -0.00  -0.00   0.00
     4   6     0.00   0.00   0.00     0.15  -0.10   0.00    -0.00   0.00  -0.00
     5   6     0.00  -0.00  -0.00    -0.15  -0.02   0.00     0.00   0.00  -0.00
     6   6    -0.00   0.00   0.00     0.02   0.16  -0.00     0.00  -0.00   0.00
     7   1    -0.00  -0.00   0.00     0.08  -0.11   0.00    -0.00   0.00  -0.00
     8   1    -0.00   0.00   0.00     0.46  -0.25   0.00    -0.00   0.00  -0.00
     9   1    -0.00   0.00  -0.00     0.11  -0.52   0.00    -0.00   0.00  -0.00
    10   1    -0.00  -0.00  -0.00     0.11  -0.52   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     0.00  -0.00   0.00    -0.00   0.02  -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    -0.02   0.00   0.00    -0.00   0.00   0.00
    15   6     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.04   0.01  -0.00
    16   6     0.00   0.00   0.02     0.00  -0.00   0.00    -0.01   0.00   0.00
    17   6    -0.00  -0.00  -0.16     0.00  -0.00  -0.00     0.15  -0.04   0.00
    18   6     0.09  -0.02   0.06    -0.00   0.00   0.00    -0.07   0.02   0.10
    19   6    -0.09   0.02   0.06    -0.00   0.00  -0.00    -0.07   0.02  -0.10
    20   6    -0.15   0.04  -0.00    -0.00   0.00  -0.00    -0.11   0.03  -0.11
    21   1    -0.09   0.03   0.20     0.00  -0.00  -0.00     0.40  -0.11  -0.17
    22   6     0.15  -0.04  -0.00    -0.00   0.00   0.00    -0.11   0.03   0.11
    23   1     0.10  -0.02   0.20     0.00  -0.00   0.00     0.41  -0.10   0.17
    24   6    -0.00  -0.00  -0.12     0.00  -0.00  -0.00     0.10  -0.03   0.00
    25   1     0.32  -0.08   0.30     0.00  -0.00   0.00     0.42  -0.11   0.20
    26   1    -0.31   0.09   0.30     0.00  -0.00  -0.00     0.42  -0.11  -0.20
    27   1     0.00   0.01   0.63     0.00  -0.00   0.00     0.13  -0.03   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1638.1662              1642.7268              1662.5059
 Red. masses --      6.4325                 5.7996                 7.0131
 Frc consts  --     10.1705                 9.2210                11.4205
 IR Inten    --     42.0314                 0.9734                29.3845
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.30   0.26  -0.00    -0.00  -0.00  -0.00    -0.17   0.07  -0.00
     2   6    -0.17  -0.12   0.00    -0.00   0.00  -0.00     0.32  -0.19   0.00
     3   6     0.07   0.30  -0.00     0.00  -0.00  -0.00    -0.14   0.28  -0.00
     4   6    -0.20  -0.26   0.00     0.00   0.00   0.00     0.20  -0.12   0.00
     5   6     0.14   0.05  -0.00    -0.00  -0.00  -0.00    -0.31   0.18  -0.00
     6   6    -0.11  -0.21   0.00     0.00   0.00  -0.00     0.14  -0.26   0.00
     7   1    -0.41  -0.28   0.00     0.00   0.00  -0.00    -0.04   0.20  -0.00
     8   1     0.03  -0.24   0.00     0.00   0.00  -0.00    -0.39   0.10   0.00
     9   1     0.15  -0.35   0.00    -0.00   0.00  -0.00    -0.10  -0.33   0.00
    10   1    -0.17   0.15  -0.00     0.00  -0.00   0.00     0.09   0.34  -0.00
    11  53     0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
    12   6    -0.10   0.02   0.00     0.00  -0.00   0.00     0.04   0.02  -0.00
    13   8    -0.00   0.01  -0.00     0.00   0.00   0.00     0.00  -0.00   0.00
    14   8     0.07  -0.00  -0.00    -0.00   0.00  -0.00    -0.04  -0.00   0.00
    15   6    -0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00   0.01   0.00
    16   6    -0.00   0.00   0.00     0.00   0.00   0.02     0.00  -0.00   0.00
    17   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.29     0.00  -0.00  -0.00
    18   6     0.00  -0.00   0.00    -0.11   0.03   0.19    -0.00   0.00   0.00
    19   6     0.00  -0.00  -0.00     0.11  -0.03   0.19    -0.00   0.00  -0.00
    20   6    -0.00   0.00  -0.00    -0.06   0.01  -0.22     0.00  -0.00   0.00
    21   1     0.00   0.00   0.00     0.29  -0.08  -0.03     0.00  -0.00  -0.00
    22   6    -0.00   0.00   0.00     0.06  -0.02  -0.22     0.00  -0.00  -0.00
    23   1     0.00   0.00  -0.00    -0.29   0.07  -0.03     0.00  -0.00   0.00
    24   6     0.00  -0.00   0.00     0.00   0.00   0.39    -0.00   0.00   0.00
    25   1     0.00  -0.00   0.00     0.23  -0.06  -0.07    -0.00   0.00  -0.00
    26   1     0.00  -0.00  -0.00    -0.23   0.06  -0.07    -0.00   0.00   0.00
    27   1     0.00  -0.00  -0.00    -0.00  -0.01  -0.51    -0.00   0.00  -0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1670.7568              1726.5090              2287.2213
 Red. masses --      5.9449                12.6806                11.9988
 Frc consts  --      9.7774                22.2704                36.9833
 IR Inten    --      0.1384              1471.8572               336.7472
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.00     0.06   0.04  -0.00     0.00   0.00  -0.00
     2   6     0.00  -0.00   0.00    -0.06  -0.00   0.00    -0.00   0.00  -0.00
     3   6    -0.00   0.00   0.00     0.05   0.03  -0.00     0.00  -0.00   0.00
     4   6     0.00  -0.00   0.00    -0.15  -0.05   0.00    -0.00   0.00  -0.00
     5   6    -0.00   0.00  -0.00     0.07   0.02  -0.00     0.00   0.00  -0.00
     6   6     0.00  -0.00   0.00    -0.03  -0.03   0.00    -0.00  -0.00   0.00
     7   1     0.00   0.00   0.00    -0.05  -0.05   0.00     0.00  -0.00   0.00
     8   1    -0.00   0.00   0.00     0.07  -0.06   0.00     0.00  -0.00   0.00
     9   1    -0.00  -0.00   0.00     0.08  -0.03   0.00    -0.00   0.00  -0.00
    10   1     0.00   0.00  -0.00    -0.04   0.03  -0.00     0.01  -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    -0.01   0.00   0.00     0.81   0.21  -0.00    -0.00  -0.00   0.00
    13   8    -0.00  -0.00  -0.00    -0.08  -0.10   0.00     0.00   0.00  -0.00
    14   8     0.00   0.00  -0.00    -0.47  -0.05   0.00     0.00   0.00  -0.00
    15   6     0.03  -0.01   0.00     0.01  -0.00  -0.00    -0.64   0.15  -0.00
    16   6     0.01  -0.00   0.00     0.01  -0.00   0.00     0.72  -0.17   0.00
    17   6    -0.21   0.05  -0.00    -0.01   0.00   0.00    -0.12   0.03  -0.00
    18   6     0.29  -0.08  -0.09     0.00  -0.00  -0.00    -0.01   0.00   0.00
    19   6     0.29  -0.08   0.09     0.00  -0.00   0.00    -0.01   0.00  -0.00
    20   6    -0.28   0.07  -0.08    -0.00   0.00  -0.00     0.01  -0.00   0.00
    21   1    -0.27   0.07   0.27    -0.00   0.00   0.00    -0.00   0.00  -0.00
    22   6    -0.28   0.07   0.08    -0.00   0.00   0.00     0.01  -0.00  -0.00
    23   1    -0.27   0.07  -0.27    -0.00   0.00  -0.00    -0.00   0.00   0.00
    24   6     0.14  -0.04   0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    25   1     0.22  -0.05   0.24     0.00  -0.00   0.00     0.00  -0.00  -0.00
    26   1     0.22  -0.06  -0.24     0.00  -0.00  -0.00     0.00  -0.00   0.00
    27   1     0.17  -0.04  -0.00     0.00  -0.00   0.00    -0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3195.2112              3202.8380              3202.9393
 Red. masses --      1.0871                 1.0897                 1.0879
 Frc consts  --      6.5391                 6.5862                 6.5758
 IR Inten    --      0.1000                 1.8081                 3.8360
  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   0.04  -0.00
     2   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.02  -0.06   0.00
     3   6     0.00  -0.00  -0.00     0.00   0.00  -0.00     0.02   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     0.02   0.00  -0.00
     7   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.37  -0.50   0.00
     8   1    -0.00  -0.00  -0.00     0.00   0.00  -0.00     0.27   0.64  -0.00
     9   1    -0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.29  -0.03   0.00
    10   1     0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.20  -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     0.00   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     0.01  -0.00   0.02     0.02  -0.00   0.03     0.00  -0.00   0.00
    19   6     0.01  -0.00  -0.02    -0.02   0.00   0.03     0.00  -0.00  -0.00
    20   6     0.02  -0.01  -0.04     0.02  -0.01  -0.04    -0.00   0.00   0.00
    21   1    -0.11   0.03  -0.19    -0.21   0.05  -0.38    -0.00   0.00  -0.00
    22   6     0.02  -0.01   0.04    -0.02   0.01  -0.04     0.00   0.00   0.00
    23   1    -0.10   0.03   0.19     0.20  -0.06  -0.36    -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    -0.23   0.07   0.42    -0.27   0.08   0.49     0.00  -0.00  -0.00
    26   1    -0.24   0.06  -0.43     0.27  -0.07   0.48    -0.00   0.00  -0.00
    27   1     0.63  -0.17   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3209.6510              3214.0134              3216.6913
 Red. masses --      1.0935                 1.0913                 1.0969
 Frc consts  --      6.6373                 6.6421                 6.6870
 IR Inten    --     10.7765                 3.9302                17.6604
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.00    -0.03   0.04  -0.00     0.00  -0.00   0.00
     2   6    -0.00  -0.00  -0.00     0.02   0.03  -0.00    -0.00  -0.00   0.00
     3   6     0.00   0.00  -0.00    -0.04  -0.01   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     0.03   0.00  -0.00    -0.00   0.00   0.00
     7   1    -0.00   0.00  -0.00     0.37  -0.48   0.00    -0.00   0.00  -0.00
     8   1     0.00   0.00  -0.00    -0.17  -0.40   0.00     0.00   0.00   0.00
     9   1    -0.00  -0.00   0.00     0.52   0.06  -0.00    -0.00  -0.00   0.00
    10   1     0.00   0.00  -0.00    -0.39  -0.04   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    -0.02   0.01  -0.04    -0.00  -0.00  -0.00    -0.03   0.01  -0.04
    19   6    -0.02   0.01   0.04    -0.00  -0.00   0.00     0.03  -0.01  -0.04
    20   6    -0.00   0.00   0.01    -0.00   0.00   0.00     0.02  -0.01  -0.03
    21   1     0.27  -0.06   0.47     0.00  -0.00   0.00     0.27  -0.06   0.48
    22   6    -0.00   0.00  -0.02    -0.00   0.00  -0.00    -0.02   0.00  -0.03
    23   1     0.26  -0.07  -0.46     0.00  -0.00  -0.00    -0.28   0.08   0.49
    24   6    -0.05   0.01   0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
    25   1     0.07  -0.02  -0.13     0.00  -0.00  -0.00    -0.21   0.06   0.38
    26   1     0.08  -0.02   0.15     0.00  -0.00   0.00     0.21  -0.05   0.36
    27   1     0.58  -0.15   0.00     0.00  -0.00   0.00    -0.01   0.00  -0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3222.0090              3222.5035              3227.3299
 Red. masses --      1.1000                 1.0946                 1.0980
 Frc consts  --      6.7282                 6.6973                 6.7381
 IR Inten    --     11.4297                 1.0925                17.0803
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00   0.00     0.00   0.01  -0.00    -0.03   0.04  -0.00
     2   6     0.00   0.00  -0.00    -0.01  -0.04   0.00     0.01   0.03  -0.00
     3   6     0.00   0.00  -0.00    -0.06  -0.01   0.00     0.03   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    -0.05  -0.01   0.00    -0.06  -0.01   0.00
     7   1    -0.01   0.01  -0.00     0.03  -0.04   0.00     0.29  -0.39   0.00
     8   1    -0.01  -0.02   0.00     0.16   0.38  -0.00    -0.15  -0.35   0.00
     9   1    -0.04  -0.00   0.00     0.71   0.08  -0.00    -0.35  -0.04   0.00
    10   1    -0.04  -0.00   0.00     0.55   0.06  -0.00     0.69   0.08  -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     0.02  -0.00   0.03     0.00  -0.00   0.00     0.00  -0.00   0.00
    19   6     0.02  -0.01  -0.03     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    20   6    -0.02   0.01   0.04    -0.00   0.00   0.00    -0.00   0.00   0.00
    21   1    -0.19   0.05  -0.34    -0.01   0.00  -0.02    -0.00   0.00  -0.01
    22   6    -0.02   0.01  -0.04    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    23   1    -0.20   0.06   0.35    -0.01   0.00   0.02    -0.00   0.00   0.01
    24   6    -0.04   0.01  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    25   1     0.23  -0.07  -0.42     0.01  -0.00  -0.02     0.00  -0.00  -0.01
    26   1     0.23  -0.06   0.42     0.01  -0.00   0.02     0.00  -0.00   0.01
    27   1     0.44  -0.12   0.00     0.03  -0.01   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
 Molecular mass:   347.96065 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2659.23957********************
           X            0.99992   0.01227  -0.00000
           Y           -0.01227   0.99992   0.00035
           Z            0.00001  -0.00035   1.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03257     0.00698     0.00600
 Rotational constants (GHZ):           0.67867     0.14553     0.12510
    1 imaginary frequencies ignored.
 Zero-point vibrational energy     511318.1 (Joules/Mol)
                                  122.20797 (Kcal/Mol)
 Warning -- explicit consideration of  22 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     32.52    39.20   107.42   161.76   168.93
          (Kelvin)            188.65   272.74   281.68   313.65   352.56
                              402.19   419.14   455.60   567.25   593.39
                              620.68   626.68   688.92   785.81   786.79
                              811.14   834.13   919.38   950.00   982.10
                             1016.73  1018.47  1101.20  1129.31  1178.75
                             1184.00  1223.91  1256.78  1303.07  1383.67
                             1441.72  1462.26  1469.47  1470.01  1486.63
                             1488.42  1521.09  1534.57  1596.25  1637.86
                             1696.42  1699.50  1708.33  1726.34  1801.41
                             1848.19  1898.05  1919.22  1947.90  1969.00
                             2129.31  2131.66  2156.85  2205.44  2356.96
                             2363.52  2391.98  2403.85  2484.06  3290.80
                             4597.20  4608.17  4608.32  4617.97  4624.25
                             4628.10  4635.75  4636.46  4643.41
 
 Zero-point correction=                           0.194751 (Hartree/Particle)
 Thermal correction to Energy=                    0.209447
 Thermal correction to Enthalpy=                  0.210391
 Thermal correction to Gibbs Free Energy=         0.150127
 Sum of electronic and zero-point Energies=          -7646.770914
 Sum of electronic and thermal Energies=             -7646.756217
 Sum of electronic and thermal Enthalpies=           -7646.755273
 Sum of electronic and thermal Free Energies=        -7646.815538
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  131.430             55.994            126.838
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             43.435
 Rotational               0.889              2.981             34.519
 Vibrational            129.653             50.033             48.884
 Vibration     1          0.593              1.985              6.391
 Vibration     2          0.593              1.984              6.021
 Vibration     3          0.599              1.966              4.027
 Vibration     4          0.607              1.939              3.227
 Vibration     5          0.608              1.935              3.143
 Vibration     6          0.612              1.922              2.930
 Vibration     7          0.633              1.854              2.232
 Vibration     8          0.636              1.846              2.172
 Vibration     9          0.646              1.814              1.976
 Vibration    10          0.660              1.771              1.766
 Vibration    11          0.680              1.711              1.536
 Vibration    12          0.687              1.690              1.466
 Vibration    13          0.704              1.642              1.327
 Vibration    14          0.761              1.482              0.984
 Vibration    15          0.776              1.443              0.918
 Vibration    16          0.792              1.402              0.854
 Vibration    17          0.796              1.393              0.841
 Vibration    18          0.835              1.297              0.713
 Vibration    19          0.901              1.148              0.552
 Vibration    20          0.902              1.147              0.551
 Vibration    21          0.920              1.110              0.516
 Vibration    22          0.936              1.075              0.486
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.884303D-69        -69.053399       -159.001327
 Total V=0       0.335480D+21         20.525667         47.262095
 Vib (Bot)       0.443943D-84        -84.352673       -194.229206
 Vib (Bot)    1  0.916258D+01          0.962018          2.215128
 Vib (Bot)    2  0.760065D+01          0.880851          2.028234
 Vib (Bot)    3  0.276062D+01          0.441006          1.015453
 Vib (Bot)    4  0.182078D+01          0.260258          0.599265
 Vib (Bot)    5  0.174156D+01          0.240938          0.554780
 Vib (Bot)    6  0.155436D+01          0.191551          0.441063
 Vib (Bot)    7  0.105597D+01          0.023650          0.054457
 Vib (Bot)    8  0.102011D+01          0.008647          0.019911
 Vib (Bot)    9  0.908126D+00         -0.041854         -0.096372
 Vib (Bot)   10  0.798351D+00         -0.097806         -0.225207
 Vib (Bot)   11  0.687948D+00         -0.162444         -0.374042
 Vib (Bot)   12  0.655971D+00         -0.183115         -0.421638
 Vib (Bot)   13  0.594818D+00         -0.225616         -0.519499
 Vib (Bot)   14  0.453975D+00         -0.342968         -0.789713
 Vib (Bot)   15  0.428197D+00         -0.368356         -0.848171
 Vib (Bot)   16  0.403461D+00         -0.394199         -0.907676
 Vib (Bot)   17  0.398290D+00         -0.399801         -0.920575
 Vib (Bot)   18  0.349636D+00         -0.456383         -1.050862
 Vib (Bot)   19  0.288391D+00         -0.540018         -1.243438
 Vib (Bot)   20  0.287847D+00         -0.540838         -1.245325
 Vib (Bot)   21  0.274670D+00         -0.561188         -1.292183
 Vib (Bot)   22  0.262906D+00         -0.580199         -1.335957
 Vib (V=0)       0.168420D+06          5.226393         12.034215
 Vib (V=0)    1  0.967622D+01          0.985706          2.269671
 Vib (V=0)    2  0.811708D+01          0.909400          2.093970
 Vib (V=0)    3  0.330553D+01          0.519241          1.195597
 Vib (V=0)    4  0.238818D+01          0.378068          0.870534
 Vib (V=0)    5  0.231191D+01          0.363971          0.838075
 Vib (V=0)    6  0.213280D+01          0.328950          0.757435
 Vib (V=0)    7  0.166836D+01          0.222290          0.511841
 Vib (V=0)    8  0.163606D+01          0.213798          0.492289
 Vib (V=0)    9  0.153667D+01          0.186582          0.429620
 Vib (V=0)   10  0.144200D+01          0.158965          0.366031
 Vib (V=0)   11  0.135045D+01          0.130480          0.300441
 Vib (V=0)   12  0.132480D+01          0.122151          0.281263
 Vib (V=0)   13  0.127705D+01          0.106208          0.244554
 Vib (V=0)   14  0.117535D+01          0.070166          0.161563
 Vib (V=0)   15  0.115830D+01          0.063819          0.146950
 Vib (V=0)   16  0.114248D+01          0.057849          0.133201
 Vib (V=0)   17  0.113925D+01          0.056617          0.130366
 Vib (V=0)   18  0.111012D+01          0.045370          0.104468
 Vib (V=0)   19  0.107721D+01          0.032300          0.074373
 Vib (V=0)   20  0.107694D+01          0.032190          0.074121
 Vib (V=0)   21  0.107048D+01          0.029577          0.068104
 Vib (V=0)   22  0.106491D+01          0.027312          0.062887
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.255123D+09          8.406749         19.357255
 Rotational      0.780772D+07          6.892524         15.870624
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000007793    0.000009968   -0.000000953
      2        6          -0.000002096    0.000010483   -0.000000368
      3        6          -0.000008386    0.000012095    0.000000437
      4        6           0.000002195    0.000027174    0.000000576
      5        6          -0.000001942    0.000002070    0.000000015
      6        6          -0.000002083    0.000002830   -0.000001214
      7        1          -0.000008047    0.000002207   -0.000000489
      8        1          -0.000007072    0.000009161   -0.000001139
      9        1          -0.000002553    0.000013606   -0.000000701
     10        1           0.000000432    0.000005419   -0.000000136
     11       53           0.000015566    0.000015385    0.000004050
     12        6          -0.000035175    0.000002179   -0.000005940
     13        8           0.000026431    0.000006608   -0.000000184
     14        8           0.000016759    0.000002124    0.000004589
     15        6          -0.000004079   -0.000008062   -0.000000420
     16        6           0.000003289   -0.000000384    0.000000358
     17        6           0.000003683   -0.000008154   -0.000000775
     18        6           0.000004887   -0.000006003    0.000003133
     19        6           0.000004292   -0.000007654   -0.000001554
     20        6          -0.000000532   -0.000010649    0.000000133
     21        1           0.000001385   -0.000007326   -0.000000273
     22        6          -0.000000587   -0.000012423   -0.000000352
     23        1           0.000001998   -0.000008549    0.000000457
     24        6           0.000000278   -0.000011277    0.000000456
     25        1          -0.000000344   -0.000011898    0.000000251
     26        1           0.000000169   -0.000013253    0.000000125
     27        1          -0.000000674   -0.000015677   -0.000000082
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000035175 RMS     0.000008550
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000042039 RMS     0.000006807
 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 ---   -0.00052   0.00854   0.01358   0.01605   0.01726
     Eigenvalues ---    0.01761   0.01804   0.01848   0.02034   0.02187
     Eigenvalues ---    0.02199   0.02422   0.02502   0.02529   0.02634
     Eigenvalues ---    0.02665   0.02858   0.02887   0.02893   0.02908
     Eigenvalues ---    0.02912   0.03339   0.06484   0.08181   0.09105
     Eigenvalues ---    0.10747   0.10782   0.11204   0.11323   0.11755
     Eigenvalues ---    0.11949   0.12122   0.12251   0.12283   0.12600
     Eigenvalues ---    0.12955   0.14949   0.16743   0.18665   0.19320
     Eigenvalues ---    0.19444   0.19529   0.19585   0.19934   0.21121
     Eigenvalues ---    0.22200   0.26679   0.28010   0.28442   0.35337
     Eigenvalues ---    0.35871   0.36146   0.36286   0.36329   0.36359
     Eigenvalues ---    0.36378   0.36445   0.36628   0.36909   0.37321
     Eigenvalues ---    0.41428   0.42347   0.43255   0.43544   0.47342
     Eigenvalues ---    0.47544   0.48038   0.48202   0.48568   0.51866
     Eigenvalues ---    0.51960   0.56879   0.81077   1.04888   1.46486
 Eigenvalue     1 is  -5.22D-04 should be greater than     0.000000 Eigenvector:
                          D31       D32       D30       D29       D21
   1                    0.70429   0.70220  -0.06338  -0.03523   0.02856
                          D22       D19       D27       D28       A43
   1                    0.02544   0.02173   0.02147   0.02100   0.02019
 Angle between quadratic step and forces=  85.14 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00152685 RMS(Int)=  0.00000061
 Iteration  2 RMS(Cart)=  0.00000104 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        2.62931   0.00000   0.00000   0.00001   0.00001   2.62931
    R2        2.62947   0.00000   0.00000   0.00001   0.00001   2.62948
    R3        2.04844  -0.00000   0.00000  -0.00000  -0.00000   2.04843
    R4        2.62268   0.00000   0.00000  -0.00000  -0.00000   2.62268
    R5        2.04827  -0.00000   0.00000  -0.00000  -0.00000   2.04827
    R6        2.63347   0.00000   0.00000  -0.00001  -0.00001   2.63346
    R7        2.04781   0.00000   0.00000   0.00000   0.00000   2.04781
    R8        2.62024  -0.00001   0.00000   0.00001   0.00001   2.62025
    R9        2.86208   0.00002   0.00000   0.00004   0.00004   2.86212
   R10        2.61306   0.00000   0.00000   0.00000   0.00000   2.61306
   R11        4.03479  -0.00000   0.00000  -0.00002  -0.00002   4.03477
   R12        2.04628  -0.00000   0.00000  -0.00000  -0.00000   2.04628
   R13        3.87830   0.00000   0.00000   0.00004   0.00004   3.87833
   R14        2.42362  -0.00001   0.00000  -0.00002  -0.00002   2.42360
   R15        2.31447   0.00001   0.00000   0.00002   0.00002   2.31449
   R16        2.28355  -0.00000   0.00000   0.00000   0.00000   2.28355
   R17        2.70279  -0.00000   0.00000  -0.00000  -0.00000   2.70279
   R18        2.64621   0.00000   0.00000   0.00001   0.00001   2.64622
   R19        2.64618   0.00000   0.00000  -0.00000  -0.00000   2.64618
   R20        2.62284   0.00000   0.00000   0.00000   0.00000   2.62284
   R21        2.04844  -0.00000   0.00000  -0.00000  -0.00000   2.04843
   R22        2.62284   0.00000   0.00000   0.00000   0.00000   2.62285
   R23        2.04847  -0.00000   0.00000   0.00000   0.00000   2.04847
   R24        2.63056   0.00000   0.00000  -0.00000  -0.00000   2.63056
   R25        2.04875   0.00000   0.00000   0.00000   0.00000   2.04876
   R26        2.63058   0.00000   0.00000   0.00000   0.00000   2.63059
   R27        2.04873   0.00000   0.00000  -0.00000  -0.00000   2.04873
   R28        2.04924   0.00000   0.00000   0.00000   0.00000   2.04924
    A1        2.10358  -0.00000   0.00000  -0.00000  -0.00000   2.10358
    A2        2.10025   0.00000   0.00000   0.00002   0.00002   2.10027
    A3        2.07935  -0.00000   0.00000  -0.00001  -0.00001   2.07934
    A4        2.09678  -0.00000   0.00000  -0.00000  -0.00000   2.09678
    A5        2.09325   0.00000   0.00000   0.00001   0.00001   2.09326
    A6        2.09316  -0.00000   0.00000  -0.00001  -0.00001   2.09315
    A7        2.10347  -0.00000   0.00000   0.00000   0.00000   2.10347
    A8        2.11327  -0.00000   0.00000  -0.00000  -0.00000   2.11326
    A9        2.06645   0.00000   0.00000  -0.00000  -0.00000   2.06645
   A10        2.05437   0.00000   0.00000   0.00000   0.00000   2.05438
   A11        2.11986   0.00002   0.00000   0.00004   0.00004   2.11990
   A12        2.10895  -0.00002   0.00000  -0.00004  -0.00004   2.10891
   A13        2.15213   0.00000   0.00000  -0.00001  -0.00001   2.15212
   A14        2.00246  -0.00003   0.00000  -0.00002  -0.00002   2.00244
   A15        2.12859   0.00003   0.00000   0.00003   0.00003   2.12862
   A16        2.05604  -0.00000   0.00000   0.00000   0.00000   2.05604
   A17        2.10237  -0.00000   0.00000  -0.00002  -0.00002   2.10235
   A18        2.12477   0.00000   0.00000   0.00002   0.00002   2.12480
   A19        1.62094   0.00004   0.00000   0.00007   0.00007   1.62101
   A20        1.98673   0.00002   0.00000   0.00007   0.00007   1.98680
   A21        2.09672   0.00001   0.00000   0.00001   0.00001   2.09673
   A22        2.19973  -0.00003   0.00000  -0.00008  -0.00008   2.19966
   A23        2.09569  -0.00000   0.00000  -0.00001  -0.00001   2.09568
   A24        2.09576  -0.00000   0.00000   0.00001   0.00001   2.09577
   A25        2.09170   0.00000   0.00000   0.00000   0.00000   2.09170
   A26        2.09185  -0.00000   0.00000  -0.00000  -0.00000   2.09184
   A27        2.08821   0.00000   0.00000   0.00000   0.00000   2.08821
   A28        2.10313   0.00000   0.00000   0.00000   0.00000   2.10313
   A29        2.09186  -0.00000   0.00000  -0.00000  -0.00000   2.09185
   A30        2.08818   0.00000   0.00000  -0.00000  -0.00000   2.08818
   A31        2.10314   0.00000   0.00000   0.00001   0.00001   2.10315
   A32        2.09712  -0.00000   0.00000   0.00000   0.00000   2.09712
   A33        2.08904   0.00000   0.00000   0.00001   0.00001   2.08904
   A34        2.09703  -0.00000   0.00000  -0.00001  -0.00001   2.09702
   A35        2.09711   0.00000   0.00000  -0.00000  -0.00000   2.09711
   A36        2.08903   0.00000   0.00000   0.00000   0.00000   2.08903
   A37        2.09704  -0.00000   0.00000  -0.00000  -0.00000   2.09704
   A38        2.09673   0.00000   0.00000   0.00000   0.00000   2.09674
   A39        2.09323  -0.00000   0.00000  -0.00000  -0.00000   2.09323
   A40        2.09322  -0.00000   0.00000  -0.00000  -0.00000   2.09322
   A41        3.20582   0.00001   0.00000   0.00016   0.00016   3.20599
   A42        3.11683   0.00001   0.00000   0.00007   0.00007   3.11690
   A43        3.14151   0.00000   0.00000   0.00004   0.00004   3.14155
   A44        3.14161   0.00000   0.00000   0.00002   0.00002   3.14163
    D1        0.00001   0.00000   0.00000   0.00001   0.00001   0.00002
    D2       -3.14153   0.00000   0.00000  -0.00001  -0.00001  -3.14154
    D3        3.14154  -0.00000   0.00000   0.00001   0.00001   3.14155
    D4       -0.00000  -0.00000   0.00000  -0.00000  -0.00000  -0.00001
    D5       -0.00002  -0.00000   0.00000   0.00001   0.00001  -0.00002
    D6        3.14155  -0.00000   0.00000  -0.00001  -0.00001   3.14154
    D7       -3.14155   0.00000   0.00000   0.00000   0.00000  -3.14155
    D8        0.00002  -0.00000   0.00000  -0.00001  -0.00001   0.00001
    D9       -0.00005   0.00000   0.00000   0.00000   0.00000  -0.00005
   D10       -3.14154  -0.00000   0.00000  -0.00002  -0.00002  -3.14156
   D11        3.14150   0.00000   0.00000   0.00001   0.00001   3.14151
   D12        0.00000  -0.00000   0.00000  -0.00001  -0.00001  -0.00001
   D13        0.00010  -0.00000   0.00000  -0.00002  -0.00002   0.00007
   D14       -3.14140  -0.00000   0.00000  -0.00004  -0.00004  -3.14144
   D15        3.14159  -0.00000   0.00000   0.00000   0.00000  -3.14159
   D16        0.00009  -0.00000   0.00000  -0.00001  -0.00001   0.00008
   D17       -0.00011   0.00000   0.00000   0.00003   0.00003  -0.00008
   D18       -3.14125   0.00000   0.00000   0.00000   0.00000  -3.14125
   D19        3.14139   0.00000   0.00000   0.00005   0.00005   3.14144
   D20        0.00025   0.00000   0.00000   0.00002   0.00002   0.00027
   D21        3.14108   0.00000   0.00000   0.00019   0.00019   3.14127
   D22       -0.00053   0.00000   0.00000   0.00022   0.00022  -0.00030
   D23       -0.00042   0.00000   0.00000   0.00018   0.00018  -0.00024
   D24        3.14116   0.00000   0.00000   0.00021   0.00021   3.14137
   D25        0.00008  -0.00000   0.00000  -0.00003  -0.00003   0.00005
   D26       -3.14149   0.00000   0.00000  -0.00002  -0.00002  -3.14151
   D27        3.14119  -0.00000   0.00000   0.00001   0.00001   3.14119
   D28       -0.00038  -0.00000   0.00000   0.00002   0.00002  -0.00037
   D29       -3.14125   0.00000   0.00000  -0.00017  -0.00017  -3.14142
   D30        0.00079   0.00000   0.00000  -0.00020  -0.00020   0.00058
   D31       -1.56355  -0.00000   0.00000   0.00205   0.00205  -1.56149
   D32        1.58247   0.00000   0.00000   0.00224   0.00224   1.58471
   D33        3.13188   0.00000   0.00000   0.00004   0.00004   3.13192
   D34       -0.00825  -0.00000   0.00000   0.00001   0.00001  -0.00824
   D35       -0.00155   0.00000   0.00000  -0.00001  -0.00001  -0.00156
   D36        3.14151  -0.00000   0.00000  -0.00004  -0.00004   3.14147
   D37       -3.13200  -0.00000   0.00000  -0.00008  -0.00008  -3.13208
   D38        0.00813   0.00000   0.00000  -0.00003  -0.00003   0.00810
   D39        0.00142  -0.00000   0.00000  -0.00003  -0.00003   0.00140
   D40        3.14156   0.00000   0.00000   0.00002   0.00002   3.14158
   D41        0.00051  -0.00000   0.00000   0.00003   0.00003   0.00053
   D42       -3.14022  -0.00000   0.00000  -0.00001  -0.00001  -3.14023
   D43        3.14062   0.00000   0.00000   0.00006   0.00006   3.14068
   D44       -0.00011   0.00000   0.00000   0.00002   0.00002  -0.00009
   D45       -0.00025   0.00000   0.00000   0.00004   0.00004  -0.00021
   D46        3.14024   0.00000   0.00000   0.00003   0.00003   3.14027
   D47       -3.14037  -0.00000   0.00000  -0.00000  -0.00000  -3.14038
   D48        0.00012  -0.00000   0.00000  -0.00002  -0.00002   0.00010
   D49        0.00067   0.00000   0.00000  -0.00001  -0.00001   0.00066
   D50       -3.14079  -0.00000   0.00000  -0.00004  -0.00004  -3.14083
   D51        3.14139   0.00000   0.00000   0.00003   0.00003   3.14142
   D52       -0.00007  -0.00000   0.00000   0.00000   0.00000  -0.00007
   D53       -0.00079  -0.00000   0.00000  -0.00003  -0.00003  -0.00082
   D54        3.14067   0.00000   0.00000   0.00000   0.00000   3.14067
   D55       -3.14128  -0.00000   0.00000  -0.00001  -0.00001  -3.14130
   D56        0.00018   0.00000   0.00000   0.00001   0.00001   0.00019
         Item               Value     Threshold  Converged?
 Maximum Force            0.000042     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.006448     0.001800     NO 
 RMS     Displacement     0.001527     0.001200     NO 
 Predicted change in Energy=-1.496443D-08
                           ----------------------------
                           ! Non-Optimized Parameters !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3914         -DE/DX =    0.0                 !
 ! R2    R(1,6)                  1.3915         -DE/DX =    0.0                 !
 ! R3    R(1,7)                  1.084          -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.3879         -DE/DX =    0.0                 !
 ! R5    R(2,8)                  1.0839         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.3936         -DE/DX =    0.0                 !
 ! R7    R(3,9)                  1.0837         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.3866         -DE/DX =    0.0                 !
 ! R9    R(4,12)                 1.5146         -DE/DX =    0.0                 !
 ! R10   R(5,6)                  1.3828         -DE/DX =    0.0                 !
 ! R11   R(5,11)                 2.1351         -DE/DX =    0.0                 !
 ! R12   R(6,10)                 1.0828         -DE/DX =    0.0                 !
 ! R13   R(11,15)                2.0523         -DE/DX =    0.0                 !
 ! R14   R(12,13)                1.2825         -DE/DX =    0.0                 !
 ! R15   R(12,14)                1.2248         -DE/DX =    0.0                 !
 ! R16   R(15,16)                1.2084         -DE/DX =    0.0                 !
 ! R17   R(16,17)                1.4303         -DE/DX =    0.0                 !
 ! R18   R(17,18)                1.4003         -DE/DX =    0.0                 !
 ! R19   R(17,19)                1.4003         -DE/DX =    0.0                 !
 ! R20   R(18,20)                1.3879         -DE/DX =    0.0                 !
 ! R21   R(18,21)                1.084          -DE/DX =    0.0                 !
 ! R22   R(19,22)                1.388          -DE/DX =    0.0                 !
 ! R23   R(19,23)                1.084          -DE/DX =    0.0                 !
 ! R24   R(20,24)                1.392          -DE/DX =    0.0                 !
 ! R25   R(20,25)                1.0842         -DE/DX =    0.0                 !
 ! R26   R(22,24)                1.392          -DE/DX =    0.0                 !
 ! R27   R(22,26)                1.0841         -DE/DX =    0.0                 !
 ! R28   R(24,27)                1.0844         -DE/DX =    0.0                 !
 ! A1    A(2,1,6)              120.5263         -DE/DX =    0.0                 !
 ! A2    A(2,1,7)              120.3364         -DE/DX =    0.0                 !
 ! A3    A(6,1,7)              119.1372         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.1364         -DE/DX =    0.0                 !
 ! A5    A(1,2,8)              119.9349         -DE/DX =    0.0                 !
 ! A6    A(3,2,8)              119.9287         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              120.52           -DE/DX =    0.0                 !
 ! A8    A(2,3,9)              121.081          -DE/DX =    0.0                 !
 ! A9    A(4,3,9)              118.399          -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              117.7072         -DE/DX =    0.0                 !
 ! A11   A(3,4,12)             121.4612         -DE/DX =    0.0                 !
 ! A12   A(5,4,12)             120.8316         -DE/DX =    0.0                 !
 ! A13   A(4,5,6)              123.3075         -DE/DX =    0.0                 !
 ! A14   A(4,5,11)             114.7313         -DE/DX =    0.0                 !
 ! A15   A(6,5,11)             121.9612         -DE/DX =    0.0                 !
 ! A16   A(1,6,5)              117.8026         -DE/DX =    0.0                 !
 ! A17   A(1,6,10)             120.4556         -DE/DX =    0.0                 !
 ! A18   A(5,6,10)             121.7418         -DE/DX =    0.0                 !
 ! A19   A(5,11,15)             92.8771         -DE/DX =    0.0                 !
 ! A20   A(4,12,13)            113.8351         -DE/DX =    0.0                 !
 ! A21   A(4,12,14)            120.1339         -DE/DX =    0.0                 !
 ! A22   A(13,12,14)           126.031          -DE/DX =    0.0                 !
 ! A23   A(16,17,18)           120.0735         -DE/DX =    0.0                 !
 ! A24   A(16,17,19)           120.079          -DE/DX =    0.0                 !
 ! A25   A(18,17,19)           119.8459         -DE/DX =    0.0                 !
 ! A26   A(17,18,20)           119.8536         -DE/DX =    0.0                 !
 ! A27   A(17,18,21)           119.6456         -DE/DX =    0.0                 !
 ! A28   A(20,18,21)           120.5007         -DE/DX =    0.0                 !
 ! A29   A(17,19,22)           119.8545         -DE/DX =    0.0                 !
 ! A30   A(17,19,23)           119.6438         -DE/DX =    0.0                 !
 ! A31   A(22,19,23)           120.5017         -DE/DX =    0.0                 !
 ! A32   A(18,20,24)           120.1563         -DE/DX =    0.0                 !
 ! A33   A(18,20,25)           119.6934         -DE/DX =    0.0                 !
 ! A34   A(24,20,25)           120.1503         -DE/DX =    0.0                 !
 ! A35   A(19,22,24)           120.1556         -DE/DX =    0.0                 !
 ! A36   A(19,22,26)           119.6927         -DE/DX =    0.0                 !
 ! A37   A(24,22,26)           120.1517         -DE/DX =    0.0                 !
 ! A38   A(20,24,22)           120.1341         -DE/DX =    0.0                 !
 ! A39   A(20,24,27)           119.9331         -DE/DX =    0.0                 !
 ! A40   A(22,24,27)           119.9328         -DE/DX =    0.0                 !
 ! A41   L(11,15,16,1,-1)      183.6895         -DE/DX =    0.0                 !
 ! A42   L(15,16,17,7,-1)      178.5852         -DE/DX =    0.0                 !
 ! A43   L(11,15,16,1,-2)      179.9974         -DE/DX =    0.0                 !
 ! A44   L(15,16,17,7,-2)      180.0019         -DE/DX =    0.0                 !
 ! D1    D(6,1,2,3)              0.0009         -DE/DX =    0.0                 !
 ! D2    D(6,1,2,8)           -179.997          -DE/DX =    0.0                 !
 ! D3    D(7,1,2,3)            179.9975         -DE/DX =    0.0                 !
 ! D4    D(7,1,2,8)             -0.0004         -DE/DX =    0.0                 !
 ! D5    D(2,1,6,5)             -0.0009         -DE/DX =    0.0                 !
 ! D6    D(2,1,6,10)           179.9971         -DE/DX =    0.0                 !
 ! D7    D(7,1,6,5)           -179.9976         -DE/DX =    0.0                 !
 ! D8    D(7,1,6,10)             0.0005         -DE/DX =    0.0                 !
 ! D9    D(1,2,3,4)             -0.0027         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,9)           -179.9983         -DE/DX =    0.0                 !
 ! D11   D(8,2,3,4)            179.9953         -DE/DX =    0.0                 !
 ! D12   D(8,2,3,9)             -0.0004         -DE/DX =    0.0                 !
 ! D13   D(2,3,4,5)              0.0043         -DE/DX =    0.0                 !
 ! D14   D(2,3,4,12)          -179.9914         -DE/DX =    0.0                 !
 ! D15   D(9,3,4,5)           -180.0            -DE/DX =    0.0                 !
 ! D16   D(9,3,4,12)             0.0044         -DE/DX =    0.0                 !
 ! D17   D(3,4,5,6)             -0.0044         -DE/DX =    0.0                 !
 ! D18   D(3,4,5,11)          -179.9804         -DE/DX =    0.0                 !
 ! D19   D(12,4,5,6)           179.9912         -DE/DX =    0.0                 !
 ! D20   D(12,4,5,11)            0.0153         -DE/DX =    0.0                 !
 ! D21   D(3,4,12,13)          179.9816         -DE/DX =    0.0                 !
 ! D22   D(3,4,12,14)           -0.0173         -DE/DX =    0.0                 !
 ! D23   D(5,4,12,13)           -0.0139         -DE/DX =    0.0                 !
 ! D24   D(5,4,12,14)          179.9872         -DE/DX =    0.0                 !
 ! D25   D(4,5,6,1)              0.0028         -DE/DX =    0.0                 !
 ! D26   D(4,5,6,10)          -179.9953         -DE/DX =    0.0                 !
 ! D27   D(11,5,6,1)           179.9771         -DE/DX =    0.0                 !
 ! D28   D(11,5,6,10)           -0.021          -DE/DX =    0.0                 !
 ! D29   D(4,5,11,15)         -179.9902         -DE/DX =    0.0                 !
 ! D30   D(6,5,11,15)            0.0335         -DE/DX =    0.0                 !
 ! D31   D(5,11,17,18)         -89.467          -DE/DX =    0.0                 !
 ! D32   D(5,11,17,19)          90.7973         -DE/DX =    0.0                 !
 ! D33   D(16,17,18,20)        179.4456         -DE/DX =    0.0                 !
 ! D34   D(16,17,18,21)         -0.4721         -DE/DX =    0.0                 !
 ! D35   D(19,17,18,20)         -0.0893         -DE/DX =    0.0                 !
 ! D36   D(19,17,18,21)        179.993          -DE/DX =    0.0                 !
 ! D37   D(16,17,19,22)       -179.4548         -DE/DX =    0.0                 !
 ! D38   D(16,17,19,23)          0.4642         -DE/DX =    0.0                 !
 ! D39   D(18,17,19,22)          0.0801         -DE/DX =    0.0                 !
 ! D40   D(18,17,19,23)        179.9991         -DE/DX =    0.0                 !
 ! D41   D(17,18,20,24)          0.0306         -DE/DX =    0.0                 !
 ! D42   D(17,18,20,25)       -179.9219         -DE/DX =    0.0                 !
 ! D43   D(21,18,20,24)        179.9476         -DE/DX =    0.0                 !
 ! D44   D(21,18,20,25)         -0.0049         -DE/DX =    0.0                 !
 ! D45   D(17,19,22,24)         -0.0121         -DE/DX =    0.0                 !
 ! D46   D(17,19,22,26)        179.9243         -DE/DX =    0.0                 !
 ! D47   D(23,19,22,24)       -179.9304         -DE/DX =    0.0                 !
 ! D48   D(23,19,22,26)          0.0059         -DE/DX =    0.0                 !
 ! D49   D(18,20,24,22)          0.0376         -DE/DX =    0.0                 !
 ! D50   D(18,20,24,27)       -179.9563         -DE/DX =    0.0                 !
 ! D51   D(25,20,24,22)        179.9899         -DE/DX =    0.0                 !
 ! D52   D(25,20,24,27)         -0.004          -DE/DX =    0.0                 !
 ! D53   D(19,22,24,20)         -0.0469         -DE/DX =    0.0                 !
 ! D54   D(19,22,24,27)        179.947          -DE/DX =    0.0                 !
 ! D55   D(26,22,24,20)       -179.983          -DE/DX =    0.0                 !
 ! D56   D(26,22,24,27)          0.0109         -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        0.534391D+01      0.135829D+02      0.453075D+02
   x         -0.513047D+01     -0.130404D+02     -0.434980D+02
   y          0.149516D+01      0.380033D+01      0.126765D+02
   z          0.858351D-02      0.218171D-01      0.727741D-01

 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        0.317434D+03      0.470389D+02      0.523378D+02
   aniso      0.220790D+03      0.327177D+02      0.364033D+02
   xx         0.459229D+03      0.680507D+02      0.757166D+02
   yx        -0.170085D+02     -0.252039D+01     -0.280432D+01
   yy         0.276205D+03      0.409294D+02      0.455401D+02
   zx         0.223727D-01      0.331529D-02      0.368875D-02
   zy         0.756325D+00      0.112076D+00      0.124701D+00
   zz         0.216868D+03      0.321366D+02      0.357568D+02

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

  
     6          1.75461791          5.95526462         -0.84706503
     6          2.04299531          6.93150360         -3.27132916
     6          1.59479508          5.41483292         -5.36352509
     6          0.85357913          2.90583705         -5.06238464
     6          0.58575859          1.99956690         -2.61849256
     6          1.01636294          3.45658522         -0.49252215
     1          2.10316135          7.13438350          0.79131380
     1          2.61894924          8.88049501         -3.52651057
     1          1.81062931          6.14518851         -7.26444932
     1          0.79265508          2.69898695          1.39514025
    53         -0.55392580         -1.86265444         -2.36570429
     6          0.35436947          1.21491591         -7.31695709
     8         -0.31026935         -1.03875345         -6.72266191
     8          0.59756618          2.04092510         -9.46529104
     6         -0.54200769         -1.81542860          1.51228601
     6         -0.57669277         -1.92818888          3.79279110
     6         -0.59875468         -1.99752737          6.49460502
     6          1.59536039         -2.64975766          7.82234018
     6         -2.80927131         -1.39535040          7.81871249
     6          1.57025204         -2.69305784         10.44469982
     1          3.30308646         -3.11494260          6.79114348
     6         -2.81482785         -1.44451727         10.44108757
     1         -4.50422380         -0.89126093          6.78467153
     6         -0.62971988         -2.09113364         11.75530364
     1          3.27244716         -3.19637821         11.46772665
     1         -4.52835195         -0.97510234         11.46126847
     1         -0.64127556         -2.12578615         13.80421716

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.534391D+01      0.135829D+02      0.453075D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.534391D+01      0.135829D+02      0.453075D+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        0.317434D+03      0.470389D+02      0.523378D+02
   aniso      0.220790D+03      0.327177D+02      0.364033D+02
   xx         0.222343D+03      0.329479D+02      0.366594D+02
   yx         0.179978D+02      0.266699D+01      0.296743D+01
   yy         0.275920D+03      0.408872D+02      0.454931D+02
   zx        -0.992434D+01     -0.147064D+01     -0.163630D+01
   zy        -0.333721D+02     -0.494524D+01     -0.550232D+01
   zz         0.454039D+03      0.672816D+02      0.748609D+02

 ----------------------------------------------------------------------
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 SUCCESS IS COUNTED SWEETEST
 BY THOSE WHO NE'ER SUCCEED.
 TO COMPREHEND NECTAR
 REQUIRES SOREST NEED.
           EMILY DICKINSON
 Job cpu time:       0 days  6 hours  3 minutes 49.2 seconds.
 Elapsed time:       0 days  0 hours 15 minutes 14.9 seconds.
 File lengths (MBytes):  RWF=   1136 Int=      0 D2E=      0 Chk=     40 Scr=     16
 Normal termination of Gaussian 16 at Fri Mar  8 12:57:21 2019.