File: dvb_ir.out

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 Entering Gaussian System, Link 0=g09
 Input=dvb_ir.gjf
 Output=dvb_ir.log
 Initial command:
 /home/wykes/software/g09_D01/g09/l1.exe "/home/wykes/unit_tests/new/Gau-26221.inp" -scrdir="/home/wykes/unit_tests/new/"
 Entering Link 1 = /home/wykes/software/g09_D01/g09/l1.exe PID=     26222.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 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 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 7-Aug-2015 
 ******************************************
 %chk=PhCCCC.chk
 %mem=900MB
 %nproc=1
 Will use up to    1 processors via shared memory.
 -----------------------------------------------------
 #p b3lyp/sto-3g guess=read freq=hpmodes geom=allcheck
 -----------------------------------------------------
 1/10=4,29=7,30=1,38=1/1,3;
 2/12=2,40=1/2;
 3/6=3,11=2,14=-4,16=1,25=1,30=1,71=2,74=-5,116=-2,140=1/1,2,3;
 4/5=1/1;
 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=2,18=1,28=1/1;
 7/8=11,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Leave Link    1 at Fri Aug  7 13:45:26 2015, MaxMem=   117964800 cpu:         0.0
 (Enter /home/wykes/software/g09_D01/g09/l101.exe)
 Structure from the checkpoint file:  "PhCCCC.chk"
 -------------------
 Title Card Required
 -------------------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 C,0,-0.075814703,0.,0.0269380583
 C,0,-0.0045596398,0.,1.4463041796
 C,0,1.2336805037,0.,2.1042190086
 C,0,2.457241559,0.,1.3787842111
 C,0,2.3859864958,0.,-0.0405819102
 H,0,-0.9288538077,0.,2.0382912867
 H,0,1.265233515,0.,3.2024280981
 H,0,3.3102806637,0.,-0.6325690173
 C,0,3.7520425889,0.,2.1313241979
 C,0,4.9872240436,0.,1.600868666
 H,0,5.1663339096,0.,0.5196128924
 H,0,3.6421497516,0.,3.2262297951
 H,0,5.8793431704,0.,2.2379242812
 C,0,-1.3706157329,0.,-0.7256019285
 H,0,-1.2607228956,0.,-1.8205075257
 C,0,-2.6057971877,0.,-0.1951463967
 H,0,-2.7849070536,0.,0.886109377
 H,0,-3.4979163144,0.,-0.8322020118
 C,0,1.1477463523,0.,-0.6984967392
 H,0,1.116193341,0.,-1.7967058287
 Recover connectivity data from disk.
 NAtoms=     20 NQM=       20 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          12          12           1           1           1          12          12
 AtmWgt=  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000  12.0000000
 NucSpn=           0           0           0           0           0           1           1           1           0           0
 AtZEff=  -3.6000000  -3.6000000  -3.6000000  -3.6000000  -3.6000000  -1.0000000  -1.0000000  -1.0000000  -3.6000000  -3.6000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000
 AtZNuc=   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   6.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1           1          12           1          12           1           1          12           1
 AtmWgt=   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250
 NucSpn=           1           1           1           0           1           0           1           1           0           1
 AtZEff=  -1.0000000  -1.0000000  -1.0000000  -3.6000000  -1.0000000  -3.6000000  -1.0000000  -1.0000000  -3.6000000  -1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000
 Leave Link  101 at Fri Aug  7 13:45:26 2015, MaxMem=   117964800 cpu:         0.3
 (Enter /home/wykes/software/g09_D01/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4212         calculate D2E/DX2 analytically  !
 ! R2    R(1,14)                 1.4976         calculate D2E/DX2 analytically  !
 ! R3    R(1,19)                 1.4224         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.4022         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.0976         calculate D2E/DX2 analytically  !
 ! R6    R(3,4)                  1.4224         calculate D2E/DX2 analytically  !
 ! R7    R(3,7)                  1.0987         calculate D2E/DX2 analytically  !
 ! R8    R(4,5)                  1.4212         calculate D2E/DX2 analytically  !
 ! R9    R(4,9)                  1.4976         calculate D2E/DX2 analytically  !
 ! R10   R(5,8)                  1.0976         calculate D2E/DX2 analytically  !
 ! R11   R(5,19)                 1.4022         calculate D2E/DX2 analytically  !
 ! R12   R(9,10)                 1.3443         calculate D2E/DX2 analytically  !
 ! R13   R(9,12)                 1.1004         calculate D2E/DX2 analytically  !
 ! R14   R(10,11)                1.096          calculate D2E/DX2 analytically  !
 ! R15   R(10,13)                1.0962         calculate D2E/DX2 analytically  !
 ! R16   R(14,15)                1.1004         calculate D2E/DX2 analytically  !
 ! R17   R(14,16)                1.3443         calculate D2E/DX2 analytically  !
 ! R18   R(16,17)                1.096          calculate D2E/DX2 analytically  !
 ! R19   R(16,18)                1.0962         calculate D2E/DX2 analytically  !
 ! R20   R(19,20)                1.0987         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,14)             123.0392         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,19)             117.7892         calculate D2E/DX2 analytically  !
 ! A3    A(14,1,19)            119.1716         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              120.857          calculate D2E/DX2 analytically  !
 ! A5    A(1,2,6)              119.7646         calculate D2E/DX2 analytically  !
 ! A6    A(3,2,6)              119.3784         calculate D2E/DX2 analytically  !
 ! A7    A(2,3,4)              121.3537         calculate D2E/DX2 analytically  !
 ! A8    A(2,3,7)              119.6288         calculate D2E/DX2 analytically  !
 ! A9    A(4,3,7)              119.0175         calculate D2E/DX2 analytically  !
 ! A10   A(3,4,5)              117.7892         calculate D2E/DX2 analytically  !
 ! A11   A(3,4,9)              119.1716         calculate D2E/DX2 analytically  !
 ! A12   A(5,4,9)              123.0392         calculate D2E/DX2 analytically  !
 ! A13   A(4,5,8)              119.7646         calculate D2E/DX2 analytically  !
 ! A14   A(4,5,19)             120.857          calculate D2E/DX2 analytically  !
 ! A15   A(8,5,19)             119.3784         calculate D2E/DX2 analytically  !
 ! A16   A(4,9,10)             126.5934         calculate D2E/DX2 analytically  !
 ! A17   A(4,9,12)             114.4338         calculate D2E/DX2 analytically  !
 ! A18   A(10,9,12)            118.9728         calculate D2E/DX2 analytically  !
 ! A19   A(9,10,11)            122.647          calculate D2E/DX2 analytically  !
 ! A20   A(9,10,13)            121.2283         calculate D2E/DX2 analytically  !
 ! A21   A(11,10,13)           116.1247         calculate D2E/DX2 analytically  !
 ! A22   A(1,14,15)            114.4338         calculate D2E/DX2 analytically  !
 ! A23   A(1,14,16)            126.5934         calculate D2E/DX2 analytically  !
 ! A24   A(15,14,16)           118.9728         calculate D2E/DX2 analytically  !
 ! A25   A(14,16,17)           122.647          calculate D2E/DX2 analytically  !
 ! A26   A(14,16,18)           121.2283         calculate D2E/DX2 analytically  !
 ! A27   A(17,16,18)           116.1247         calculate D2E/DX2 analytically  !
 ! A28   A(1,19,5)             121.3537         calculate D2E/DX2 analytically  !
 ! A29   A(1,19,20)            119.0175         calculate D2E/DX2 analytically  !
 ! A30   A(5,19,20)            119.6288         calculate D2E/DX2 analytically  !
 ! D1    D(14,1,2,3)           180.0            calculate D2E/DX2 analytically  !
 ! D2    D(14,1,2,6)             0.0            calculate D2E/DX2 analytically  !
 ! D3    D(19,1,2,3)             0.0            calculate D2E/DX2 analytically  !
 ! D4    D(19,1,2,6)           180.0            calculate D2E/DX2 analytically  !
 ! D5    D(2,1,14,15)          180.0            calculate D2E/DX2 analytically  !
 ! D6    D(2,1,14,16)            0.0            calculate D2E/DX2 analytically  !
 ! D7    D(19,1,14,15)           0.0            calculate D2E/DX2 analytically  !
 ! D8    D(19,1,14,16)         180.0            calculate D2E/DX2 analytically  !
 ! D9    D(2,1,19,5)             0.0            calculate D2E/DX2 analytically  !
 ! D10   D(2,1,19,20)          180.0            calculate D2E/DX2 analytically  !
 ! D11   D(14,1,19,5)          180.0            calculate D2E/DX2 analytically  !
 ! D12   D(14,1,19,20)           0.0            calculate D2E/DX2 analytically  !
 ! D13   D(1,2,3,4)              0.0            calculate D2E/DX2 analytically  !
 ! D14   D(1,2,3,7)            180.0            calculate D2E/DX2 analytically  !
 ! D15   D(6,2,3,4)            180.0            calculate D2E/DX2 analytically  !
 ! D16   D(6,2,3,7)              0.0            calculate D2E/DX2 analytically  !
 ! D17   D(2,3,4,5)              0.0            calculate D2E/DX2 analytically  !
 ! D18   D(2,3,4,9)            180.0            calculate D2E/DX2 analytically  !
 ! D19   D(7,3,4,5)            180.0            calculate D2E/DX2 analytically  !
 ! D20   D(7,3,4,9)              0.0            calculate D2E/DX2 analytically  !
 ! D21   D(3,4,5,8)            180.0            calculate D2E/DX2 analytically  !
 ! D22   D(3,4,5,19)             0.0            calculate D2E/DX2 analytically  !
 ! D23   D(9,4,5,8)              0.0            calculate D2E/DX2 analytically  !
 ! D24   D(9,4,5,19)           180.0            calculate D2E/DX2 analytically  !
 ! D25   D(3,4,9,10)           180.0            calculate D2E/DX2 analytically  !
 ! D26   D(3,4,9,12)             0.0            calculate D2E/DX2 analytically  !
 ! D27   D(5,4,9,10)             0.0            calculate D2E/DX2 analytically  !
 ! D28   D(5,4,9,12)           180.0            calculate D2E/DX2 analytically  !
 ! D29   D(4,5,19,1)             0.0            calculate D2E/DX2 analytically  !
 ! D30   D(4,5,19,20)          180.0            calculate D2E/DX2 analytically  !
 ! D31   D(8,5,19,1)           180.0            calculate D2E/DX2 analytically  !
 ! D32   D(8,5,19,20)            0.0            calculate D2E/DX2 analytically  !
 ! D33   D(4,9,10,11)            0.0            calculate D2E/DX2 analytically  !
 ! D34   D(4,9,10,13)          180.0            calculate D2E/DX2 analytically  !
 ! D35   D(12,9,10,11)         180.0            calculate D2E/DX2 analytically  !
 ! D36   D(12,9,10,13)           0.0            calculate D2E/DX2 analytically  !
 ! D37   D(1,14,16,17)           0.0            calculate D2E/DX2 analytically  !
 ! D38   D(1,14,16,18)         180.0            calculate D2E/DX2 analytically  !
 ! D39   D(15,14,16,17)        180.0            calculate D2E/DX2 analytically  !
 ! D40   D(15,14,16,18)          0.0            calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Aug  7 13:45:26 2015, MaxMem=   117964800 cpu:         0.0
 (Enter /home/wykes/software/g09_D01/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.075815    0.000000    0.026938
      2          6           0       -0.004560    0.000000    1.446304
      3          6           0        1.233681    0.000000    2.104219
      4          6           0        2.457242    0.000000    1.378784
      5          6           0        2.385986    0.000000   -0.040582
      6          1           0       -0.928854    0.000000    2.038291
      7          1           0        1.265234    0.000000    3.202428
      8          1           0        3.310281    0.000000   -0.632569
      9          6           0        3.752043    0.000000    2.131324
     10          6           0        4.987224    0.000000    1.600869
     11          1           0        5.166334    0.000000    0.519613
     12          1           0        3.642150    0.000000    3.226230
     13          1           0        5.879343    0.000000    2.237924
     14          6           0       -1.370616    0.000000   -0.725602
     15          1           0       -1.260723    0.000000   -1.820508
     16          6           0       -2.605797    0.000000   -0.195146
     17          1           0       -2.784907    0.000000    0.886109
     18          1           0       -3.497916    0.000000   -0.832202
     19          6           0        1.147746    0.000000   -0.698497
     20          1           0        1.116193    0.000000   -1.796706
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421154   0.000000
     3  C    2.455580   1.402174   0.000000
     4  C    2.871213   2.462727   1.422448   0.000000
     5  C    2.462727   2.815234   2.434744   1.421154   0.000000
     6  H    2.184769   1.097619   2.163539   3.449723   3.912784
     7  H    3.447049   2.167105   1.098662   2.178660   3.431210
     8  H    3.449723   3.912784   3.435444   2.184769   1.097619
     9  C    4.368173   3.818549   2.518508   1.497607   2.565791
    10  C    5.302039   4.994176   3.787143   2.539711   3.075841
    11  H    5.265249   5.253275   4.239899   2.842069   2.836221
    12  H    4.904970   4.057909   2.656997   2.194781   3.500001
    13  H    6.352351   5.936916   4.647586   3.528300   4.170747
    14  C    1.497607   2.565791   3.845809   4.368173   3.818549
    15  H    2.194781   3.500001   4.650325   4.904970   4.057909
    16  C    2.539711   3.075841   4.475340   5.302039   4.994176
    17  H    2.842069   2.836221   4.199147   5.265249   5.253275
    18  H    3.528300   4.170747   5.568714   6.352351   5.936916
    19  C    1.422448   2.434744   2.804033   2.455580   1.402174
    20  H    2.178660   3.431210   3.902694   3.447049   2.167105
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.483794   0.000000
     8  H    5.010365   4.346196   0.000000
     9  C    4.681821   2.707671   2.798975   0.000000
    10  C    5.932227   4.051939   2.792917   1.344268   0.000000
    11  H    6.281536   4.734562   2.184595   2.144256   1.095990
    12  H    4.722846   2.377035   3.873043   1.100407   2.109745
    13  H    6.811123   4.713839   3.852248   2.129970   1.096228
    14  C    2.798975   4.730446   4.681821   5.865463   6.770125
    15  H    3.873043   5.622307   4.722846   6.383165   7.123388
    16  C    2.792917   5.150572   5.932227   6.770125   7.802541
    17  H    2.184595   4.665723   6.281536   6.654493   7.804928
    18  H    3.852248   6.242262   6.811123   7.832266   8.827086
    19  C    3.435444   3.902694   2.163539   3.845809   4.475340
    20  H    4.346196   5.001355   2.483794   4.730446   5.150572
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106270   0.000000
    13  H    1.860370   2.445768   0.000000
    14  C    6.654493   6.383165   7.832266   0.000000
    15  H    6.839826   7.036172   8.212881   1.100407   0.000000
    16  C    7.804928   7.123388   8.827086   1.344268   2.109745
    17  H    7.959683   6.839826   8.769073   2.144256   3.106270
    18  H    8.769073   8.212881   9.867050   2.129970   2.445768
    19  C    4.199147   4.650325   5.568714   2.518508   2.656997
    20  H    4.665723   5.622307   6.242262   2.707671   2.377035
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095990   0.000000
    18  H    1.096228   1.860370   0.000000
    19  C    3.787143   4.239899   4.647586   0.000000
    20  H    4.051939   4.734562   4.713839   1.098662   0.000000
 Stoichiometry    C10H10
 Framework group  C2H[SGH(C10H10)]
 Deg. of freedom    19
 Full point group                 C2H     NOp   4
 RotChk:  IX=1 Diff= 1.40D-15
 Largest Abelian subgroup         C2H     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.269481    1.410087    0.000000
      2          6           0       -1.064752    0.920700    0.000000
      3          6           0       -1.325434   -0.457029    0.000000
      4          6           0       -0.269481   -1.410087    0.000000
      5          6           0        1.064752   -0.920700    0.000000
      6          1           0       -1.904435    1.627596    0.000000
      7          1           0       -2.364772   -0.813167    0.000000
      8          1           0        1.904435   -1.627596    0.000000
      9          6           0       -0.603732   -2.869917    0.000000
     10          6           0        0.269481   -3.891952    0.000000
     11          1           0        1.355166   -3.742013    0.000000
     12          1           0       -1.681904   -3.090004    0.000000
     13          1           0       -0.074029   -4.932969    0.000000
     14          6           0        0.603732    2.869917    0.000000
     15          1           0        1.681904    3.090004    0.000000
     16          6           0       -0.269481    3.891952    0.000000
     17          1           0       -1.355166    3.742013    0.000000
     18          1           0        0.074029    4.932969    0.000000
     19          6           0        1.325434    0.457029    0.000000
     20          1           0        2.364772    0.813167    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.6264904      0.6849396      0.5966127
 Leave Link  202 at Fri Aug  7 13:45:26 2015, MaxMem=   117964800 cpu:         0.0
 (Enter /home/wykes/software/g09_D01/g09/l301.exe)
 Standard basis: STO-3G (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are    25 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     5 symmetry adapted cartesian basis functions of BG  symmetry.
 There are     5 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    25 symmetry adapted cartesian basis functions of BU  symmetry.
 There are    25 symmetry adapted basis functions of AG  symmetry.
 There are     5 symmetry adapted basis functions of BG  symmetry.
 There are     5 symmetry adapted basis functions of AU  symmetry.
 There are    25 symmetry adapted basis functions of BU  symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.8993231326 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   20 NActive=   20 NUniq=   10 SFac= 4.00D+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.
 Leave Link  301 at Fri Aug  7 13:45:26 2015, MaxMem=   117964800 cpu:         0.0
 (Enter /home/wykes/software/g09_D01/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    25     5     5    25
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    25     5     5    25
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           0 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=    59    59    59    59    59 MxSgAt=    20 MxSgA2=    20.
 Leave Link  302 at Fri Aug  7 13:45:26 2015, MaxMem=   117964800 cpu:         0.2
 (Enter /home/wykes/software/g09_D01/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Aug  7 13:45:26 2015, MaxMem=   117964800 cpu:         0.0
 (Enter /home/wykes/software/g09_D01/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess orbital symmetries:
       Occupied  (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
                 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
                 (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG)
                 (AG) (BG) (AU) (BG) (BG)
       Virtual   (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG)
                 (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU)
                 (AG) (AG) (BU) (AG) (BU)
 The electronic state of the initial guess is 1-AG.
 Leave Link  401 at Fri Aug  7 13:45:26 2015, MaxMem=   117964800 cpu:         0.0
 (Enter /home/wykes/software/g09_D01/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep R1 ints in memory in symmetry-blocked form, NReq=2592849.
 IVT=       30362 IEndB=       30362 NGot=   117964800 MDV=   117423774
 LenX=   117423774 LenY=   117419733
 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.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   1830 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.308266579690    
 DIIS: error= 7.89D-09 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308266579690     IErMin= 1 ErrMin= 7.89D-09
 ErrMax= 7.89D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-15 BMatP= 2.26D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.25D-09 MaxDP=3.95D-08              OVMax= 4.40D-09

 SCF Done:  E(RB3LYP) =  -382.308266580     A.U. after    1 cycles
            NFock=  1  Conv=0.23D-08     -V/T= 2.0172
 KE= 3.758473463861D+02 PE=-1.776414676018D+03 EE= 5.723597399196D+02
 Leave Link  502 at Fri Aug  7 13:45:27 2015, MaxMem=   117964800 cpu:         0.3
 (Enter /home/wykes/software/g09_D01/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    60
 NBasis=    60 NAE=    35 NBE=    35 NFC=     0 NFV=     0
 NROrb=     60 NOA=    35 NOB=    35 NVA=    25 NVB=    25
 Leave Link  801 at Fri Aug  7 13:45:27 2015, MaxMem=   117964800 cpu:         0.0
 (Enter /home/wykes/software/g09_D01/g09/l1101.exe)
 Using compressed storage, NAtomX=    20.
 Will process     21 centers per pass.
 Leave Link 1101 at Fri Aug  7 13:45:27 2015, MaxMem=   117964800 cpu:         0.1
 (Enter /home/wykes/software/g09_D01/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Aug  7 13:45:27 2015, MaxMem=   117964800 cpu:         0.0
 (Enter /home/wykes/software/g09_D01/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    20.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=     117964536.
 G2DrvN: will do    21 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 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.
 Leave Link 1110 at Fri Aug  7 13:45:33 2015, MaxMem=   117964800 cpu:         5.4
 (Enter /home/wykes/software/g09_D01/g09/l1002.exe)
 Minotr:  Closed shell wavefunction.
          IDoAtm=11111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Using symmetry in CPHF.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=     117964536 using IRadAn=       2.
 Generate precomputed XC quadrature information.
 Keep R1 ints in memory in symmetry-blocked form, NReq=2566738.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   1830 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
          Solving linear equations simultaneously, MaxMat=       0.
          There are    33 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=    33.
     33 vectors produced by pass  0 Test12= 2.65D-15 3.03D-09 XBig12= 2.20D+02 1.32D+01.
 AX will form    33 AO Fock derivatives at one time.
     33 vectors produced by pass  1 Test12= 2.65D-15 3.03D-09 XBig12= 3.17D+01 1.87D+00.
     33 vectors produced by pass  2 Test12= 2.65D-15 3.03D-09 XBig12= 1.47D-01 1.08D-01.
     33 vectors produced by pass  3 Test12= 2.65D-15 3.03D-09 XBig12= 2.17D-04 2.63D-03.
     33 vectors produced by pass  4 Test12= 2.65D-15 3.03D-09 XBig12= 3.35D-07 9.30D-05.
     13 vectors produced by pass  5 Test12= 2.65D-15 3.03D-09 XBig12= 1.75D-10 2.22D-06.
      3 vectors produced by pass  6 Test12= 2.65D-15 3.03D-09 XBig12= 8.52D-14 4.12D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   181 with    33 vectors.
 FullF1:  Do perturbations    1 to    33.
 Isotropic polarizability for W=    0.000000       74.20 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.
 Leave Link 1002 at Fri Aug  7 13:45:44 2015, MaxMem=   117964800 cpu:        10.9
 (Enter /home/wykes/software/g09_D01/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
                 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
                 (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG)
                 (AG) (BG) (AU) (BG) (BG)
       Virtual   (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG)
                 (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU)
                 (AG) (AG) (BU) (AG) (BU)
 The electronic state is 1-AG.
 Alpha  occ. eigenvalues --  -10.02021 -10.02016 -10.00812 -10.00811 -10.00679
 Alpha  occ. eigenvalues --  -10.00678 -10.00605 -10.00591  -9.99233  -9.99233
 Alpha  occ. eigenvalues --   -0.80951  -0.75399  -0.71797  -0.69978  -0.66751
 Alpha  occ. eigenvalues --   -0.58869  -0.55892  -0.53167  -0.51017  -0.45744
 Alpha  occ. eigenvalues --   -0.43936  -0.41060  -0.39796  -0.39607  -0.37397
 Alpha  occ. eigenvalues --   -0.35115  -0.34729  -0.32451  -0.31125  -0.29278
 Alpha  occ. eigenvalues --   -0.28746  -0.26355  -0.21245  -0.19505  -0.15308
 Alpha virt. eigenvalues --    0.03742   0.09036   0.11061   0.18220   0.27253
 Alpha virt. eigenvalues --    0.33223   0.34073   0.37936   0.38145   0.41097
 Alpha virt. eigenvalues --    0.41195   0.42676   0.43964   0.45276   0.47826
 Alpha virt. eigenvalues --    0.52624   0.54582   0.57601   0.59944   0.62498
 Alpha virt. eigenvalues --    0.63971   0.68279   0.71724   0.77956   0.79458
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.778705   0.488325  -0.027150  -0.009776  -0.026980  -0.024562
     2  C    0.488325   4.810689   0.508956  -0.026980  -0.010504   0.387880
     3  C   -0.027150   0.508956   4.815060   0.488800  -0.030712  -0.025274
     4  C   -0.009776  -0.026980   0.488800   4.778705   0.488325   0.001331
     5  C   -0.026980  -0.010504  -0.030712   0.488325   4.810689   0.000032
     6  H   -0.024562   0.387880  -0.025274   0.001331   0.000032   0.586985
     7  H    0.001335  -0.025206   0.387925  -0.025304   0.001342  -0.003825
     8  H    0.001331   0.000032   0.001346  -0.024562   0.387880   0.000002
     9  C    0.000016   0.000818  -0.028765   0.411854  -0.024071  -0.000015
    10  C    0.000000  -0.000007   0.000680  -0.023794  -0.003969   0.000000
    11  H    0.000000   0.000000   0.000013  -0.003533  -0.000563   0.000000
    12  H   -0.000001   0.000022  -0.003962  -0.026070   0.001086  -0.000002
    13  H    0.000000   0.000000  -0.000016   0.001320   0.000018   0.000000
    14  C    0.411854  -0.024071   0.000749   0.000016   0.000818  -0.003040
    15  H   -0.026070   0.001086  -0.000017  -0.000001   0.000022   0.000019
    16  C   -0.023794  -0.003969   0.000015   0.000000  -0.000007  -0.000607
    17  H   -0.003533  -0.000563  -0.000012   0.000000   0.000000   0.000563
    18  H    0.001320   0.000018   0.000000   0.000000   0.000000  -0.000017
    19  C    0.488800  -0.030712  -0.011068  -0.027150   0.508956   0.001346
    20  H   -0.025304   0.001342   0.000039   0.001335  -0.025206  -0.000034
               7          8          9         10         11         12
     1  C    0.001335   0.001331   0.000016   0.000000   0.000000  -0.000001
     2  C   -0.025206   0.000032   0.000818  -0.000007   0.000000   0.000022
     3  C    0.387925   0.001346  -0.028765   0.000680   0.000013  -0.003962
     4  C   -0.025304  -0.024562   0.411854  -0.023794  -0.003533  -0.026070
     5  C    0.001342   0.387880  -0.024071  -0.003969  -0.000563   0.001086
     6  H   -0.003825   0.000002  -0.000015   0.000000   0.000000  -0.000002
     7  H    0.588889  -0.000034  -0.003903   0.000029   0.000001   0.001033
     8  H   -0.000034   0.586985  -0.003040  -0.000607   0.000563   0.000019
     9  C   -0.003903  -0.003040   4.798257   0.586097  -0.023816   0.386255
    10  C    0.000029  -0.000607   0.586097   4.849814   0.385952  -0.027659
    11  H    0.000001   0.000563  -0.023816   0.385952   0.586746   0.002044
    12  H    0.001033   0.000019   0.386255  -0.027659   0.002044   0.595454
    13  H   -0.000002  -0.000017  -0.024045   0.388265  -0.023727  -0.005090
    14  C   -0.000014  -0.000015   0.000000   0.000000   0.000000   0.000000
    15  H    0.000000  -0.000002   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000039  -0.025274   0.000749   0.000015  -0.000012  -0.000017
    20  H    0.000002  -0.003825  -0.000014   0.000000   0.000002   0.000000
              13         14         15         16         17         18
     1  C    0.000000   0.411854  -0.026070  -0.023794  -0.003533   0.001320
     2  C    0.000000  -0.024071   0.001086  -0.003969  -0.000563   0.000018
     3  C   -0.000016   0.000749  -0.000017   0.000015  -0.000012   0.000000
     4  C    0.001320   0.000016  -0.000001   0.000000   0.000000   0.000000
     5  C    0.000018   0.000818   0.000022  -0.000007   0.000000   0.000000
     6  H    0.000000  -0.003040   0.000019  -0.000607   0.000563  -0.000017
     7  H   -0.000002  -0.000014   0.000000   0.000000   0.000002   0.000000
     8  H   -0.000017  -0.000015  -0.000002   0.000000   0.000000   0.000000
     9  C   -0.024045   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.388265   0.000000   0.000000   0.000000   0.000000   0.000000
    11  H   -0.023727   0.000000   0.000000   0.000000   0.000000   0.000000
    12  H   -0.005090   0.000000   0.000000   0.000000   0.000000   0.000000
    13  H    0.583948   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   4.798257   0.386255   0.586097  -0.023816  -0.024045
    15  H    0.000000   0.386255   0.595454  -0.027659   0.002044  -0.005090
    16  C    0.000000   0.586097  -0.027659   4.849814   0.385952   0.388265
    17  H    0.000000  -0.023816   0.002044   0.385952   0.586746  -0.023727
    18  H    0.000000  -0.024045  -0.005090   0.388265  -0.023727   0.583948
    19  C    0.000000  -0.028765  -0.003962   0.000680   0.000013  -0.000016
    20  H    0.000000  -0.003903   0.001033   0.000029   0.000001  -0.000002
              19         20
     1  C    0.488800  -0.025304
     2  C   -0.030712   0.001342
     3  C   -0.011068   0.000039
     4  C   -0.027150   0.001335
     5  C    0.508956  -0.025206
     6  H    0.001346  -0.000034
     7  H    0.000039   0.000002
     8  H   -0.025274  -0.003825
     9  C    0.000749  -0.000014
    10  C    0.000015   0.000000
    11  H   -0.000012   0.000002
    12  H   -0.000017   0.000000
    13  H    0.000000   0.000000
    14  C   -0.028765  -0.003903
    15  H   -0.003962   0.001033
    16  C    0.000680   0.000029
    17  H    0.000013   0.000001
    18  H   -0.000016  -0.000002
    19  C    4.815060   0.387925
    20  H    0.387925   0.588889
 Mulliken charges:
               1
     1  C   -0.004513
     2  C   -0.077156
     3  C   -0.076609
     4  C   -0.004513
     5  C   -0.077156
     6  H    0.079219
     7  H    0.077691
     8  H    0.079219
     9  C   -0.076378
    10  C   -0.154816
    11  H    0.076330
    12  H    0.076886
    13  H    0.079346
    14  C   -0.076378
    15  H    0.076886
    16  C   -0.154816
    17  H    0.076330
    18  H    0.079346
    19  C   -0.076609
    20  H    0.077691
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.004513
     2  C    0.002063
     3  C    0.001082
     4  C   -0.004513
     5  C    0.002063
     9  C    0.000508
    10  C    0.000860
    14  C    0.000508
    16  C    0.000860
    19  C    0.001082
 APT charges:
               1
     1  C    0.021502
     2  C   -0.079686
     3  C   -0.083003
     4  C    0.021502
     5  C   -0.079686
     6  H    0.058835
     7  H    0.057849
     8  H    0.058835
     9  C    0.038356
    10  C   -0.167047
    11  H    0.050754
    12  H    0.023536
    13  H    0.078905
    14  C    0.038356
    15  H    0.023536
    16  C   -0.167047
    17  H    0.050754
    18  H    0.078905
    19  C   -0.083003
    20  H    0.057849
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.021502
     2  C   -0.020852
     3  C   -0.025154
     4  C    0.021502
     5  C   -0.020852
     9  C    0.061892
    10  C   -0.037389
    14  C    0.061892
    16  C   -0.037389
    19  C   -0.025154
 Electronic spatial extent (au):  <R**2>=           1861.7257
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -50.2216   YY=            -50.7167   ZZ=            -58.6254
   XY=              0.0592   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.9663   YY=              2.4712   ZZ=             -5.4375
   XY=              0.0592   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -330.0945 YYYY=          -1861.9932 ZZZZ=            -47.6115 XXXY=            -13.8195
 XXXZ=              0.0000 YYYX=             -8.0840 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=           -367.7212 XXZZ=            -72.2590 YYZZ=           -367.5321
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -5.8264
 N-N= 4.458993231326D+02 E-N=-1.776414676124D+03  KE= 3.758473463861D+02
 Symmetry AG   KE= 1.814054754658D+02
 Symmetry BG   KE= 7.823291411585D+00
 Symmetry AU   KE= 4.696947537526D+00
 Symmetry BU   KE= 1.819216319712D+02
  Exact polarizability:  68.238  -6.778 143.010   0.000   0.000  11.343
 Approx polarizability: 124.068 -22.165 223.847   0.000   0.000  13.774
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Aug  7 13:45:44 2015, MaxMem=   117964800 cpu:         0.1
 (Enter /home/wykes/software/g09_D01/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Aug  7 13:45:44 2015, MaxMem=   117964800 cpu:         0.1
 (Enter /home/wykes/software/g09_D01/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Aug  7 13:45:44 2015, MaxMem=   117964800 cpu:         0.0
 (Enter /home/wykes/software/g09_D01/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Leave Link  703 at Fri Aug  7 13:45:49 2015, MaxMem=   117964800 cpu:         5.2
 (Enter /home/wykes/software/g09_D01/g09/l716.exe)
 Dipole        =-2.17603713D-14 1.77635684D-14-4.86617380D-32
 Polarizability= 6.82381654D+01-6.77760319D+00 1.43009835D+02
                 1.75967229D-11 6.41079457D-11 1.13434640D+01
 Full mass-weighted force constant matrix:
 Low frequencies ---   -6.0594   -4.5936   -0.0007   -0.0006   -0.0002    3.9501
 Low frequencies ---   52.7882   83.9570  148.1576
 Diagonal vibrational polarizability:
        0.2938685       1.4988084       3.7213257
 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         4         5
                          AU        BG        AU        BU        AG
       Frequencies ---    52.7882   83.9373  148.1576  178.6728  262.8397
    Reduced masses ---     3.2050    2.4755    2.0858    3.3792    3.2173
   Force constants ---     0.0053    0.0103    0.0270    0.0636    0.1310
    IR Intensities ---     0.0323    0.0000    0.3826    0.2686    0.0000
 Coord Atom Element:
   1     1     6          0.00000   0.00000   0.00000  -0.10471   0.11944
   2     1     6          0.00000   0.00000   0.00000  -0.01701  -0.04576
   3     1     6          0.08012  -0.08437  -0.03040   0.00000   0.00000
   1     2     6          0.00000   0.00000   0.00000  -0.11208   0.08240
   2     2     6          0.00000   0.00000   0.00000  -0.00948   0.06543
   3     2     6          0.09619  -0.13151  -0.09385   0.00000   0.00000
   1     3     6          0.00000   0.00000   0.00000  -0.11424  -0.06104
   2     3     6          0.00000   0.00000   0.00000  -0.02250   0.10066
   3     3     6          0.10342  -0.04209  -0.08065   0.00000   0.00000
   1     4     6          0.00000   0.00000   0.00000  -0.10471  -0.11944
   2     4     6          0.00000   0.00000   0.00000  -0.01701   0.04576
   3     4     6          0.08012   0.08437  -0.03040   0.00000   0.00000
   1     5     6          0.00000   0.00000   0.00000  -0.11208  -0.08240
   2     5     6          0.00000   0.00000   0.00000  -0.00948  -0.06543
   3     5     6          0.09619   0.13151  -0.09385   0.00000   0.00000
   1     6     1          0.00000   0.00000   0.00000  -0.10942   0.15111
   2     6     1          0.00000   0.00000   0.00000  -0.00288   0.14243
   3     6     1          0.10332  -0.24696  -0.08140   0.00000   0.00000
   1     7     1          0.00000   0.00000   0.00000  -0.11511  -0.09105
   2     7     1          0.00000   0.00000   0.00000  -0.02261   0.18903
   3     7     1          0.11168  -0.08365  -0.06111   0.00000   0.00000
   1     8     1          0.00000   0.00000   0.00000  -0.10942  -0.15111
   2     8     1          0.00000   0.00000   0.00000  -0.00288  -0.14243
   3     8     1          0.10332   0.24696  -0.08140   0.00000   0.00000
   1     9     6          0.00000   0.00000   0.00000   0.05431  -0.05406
   2     9     6          0.00000   0.00000   0.00000  -0.05418   0.04319
   3     9     6          0.02193   0.13853   0.18105   0.00000   0.00000
   1    10     6          0.00000   0.00000   0.00000   0.23489   0.12426
   2    10     6          0.00000   0.00000   0.00000   0.09670   0.19745
   3    10     6         -0.27036  -0.14624   0.00450   0.00000   0.00000
   1    11     1          0.00000   0.00000   0.00000   0.20733   0.09325
   2    11     1          0.00000   0.00000   0.00000   0.28930   0.40795
   3    11     1         -0.48944  -0.44571  -0.35622   0.00000   0.00000
   1    12     1          0.00000   0.00000   0.00000   0.08833  -0.02644
   2    12     1          0.00000   0.00000   0.00000  -0.22039  -0.08745
   3    12     1          0.20832   0.39653   0.51935   0.00000   0.00000
   1    13     1          0.00000   0.00000   0.00000   0.42686   0.33498
   2    13     1          0.00000   0.00000   0.00000   0.03364   0.12914
   3    13     1         -0.30654  -0.09675   0.20973   0.00000   0.00000
   1    14     6          0.00000   0.00000   0.00000   0.05431   0.05406
   2    14     6          0.00000   0.00000   0.00000  -0.05418  -0.04319
   3    14     6          0.02193  -0.13853   0.18105   0.00000   0.00000
   1    15     1          0.00000   0.00000   0.00000   0.08833   0.02644
   2    15     1          0.00000   0.00000   0.00000  -0.22039   0.08745
   3    15     1          0.20832  -0.39653   0.51935   0.00000   0.00000
   1    16     6          0.00000   0.00000   0.00000   0.23489  -0.12426
   2    16     6          0.00000   0.00000   0.00000   0.09670  -0.19745
   3    16     6         -0.27036   0.14624   0.00450   0.00000   0.00000
   1    17     1          0.00000   0.00000   0.00000   0.20733  -0.09325
   2    17     1          0.00000   0.00000   0.00000   0.28930  -0.40795
   3    17     1         -0.48944   0.44571  -0.35622   0.00000   0.00000
   1    18     1          0.00000   0.00000   0.00000   0.42686  -0.33498
   2    18     1          0.00000   0.00000   0.00000   0.03364  -0.12914
   3    18     1         -0.30654   0.09675   0.20973   0.00000   0.00000
   1    19     6          0.00000   0.00000   0.00000  -0.11424   0.06104
   2    19     6          0.00000   0.00000   0.00000  -0.02250  -0.10066
   3    19     6          0.10342   0.04209  -0.08065   0.00000   0.00000
   1    20     1          0.00000   0.00000   0.00000  -0.11511   0.09105
   2    20     1          0.00000   0.00000   0.00000  -0.02261  -0.18903
   3    20     1          0.11168   0.08365  -0.06111   0.00000   0.00000
                           6         7         8         9        10
                          BG        AG        AU        AU        BU
       Frequencies ---   297.7975  407.3942  424.4505  467.4915  485.8775
    Reduced masses ---     2.3515    4.7928    3.0389    2.2572    3.2335
   Force constants ---     0.1229    0.4687    0.3226    0.2907    0.4498
    IR Intensities ---     0.0000    0.0000    0.1044    5.7875    1.8992
 Coord Atom Element:
   1     1     6          0.00000  -0.13934   0.00000   0.00000  -0.04038
   2     1     6          0.00000  -0.13006   0.00000   0.00000   0.06065
   3     1     6          0.18233   0.00000  -0.01930   0.19759   0.00000
   1     2     6          0.00000  -0.15511   0.00000   0.00000  -0.07485
   2     2     6          0.00000  -0.06040   0.00000   0.00000   0.10408
   3     2     6          0.09877   0.00000   0.21830  -0.06091   0.00000
   1     3     6          0.00000   0.00435   0.00000   0.00000  -0.07343
   2     3     6          0.00000  -0.05239   0.00000   0.00000   0.08743
   3     3     6         -0.11933   0.00000  -0.21057  -0.09402   0.00000
   1     4     6          0.00000   0.13934   0.00000   0.00000  -0.04038
   2     4     6          0.00000   0.13006   0.00000   0.00000   0.06065
   3     4     6         -0.18233   0.00000  -0.01930   0.19759   0.00000
   1     5     6          0.00000   0.15511   0.00000   0.00000  -0.07485
   2     5     6          0.00000   0.06040   0.00000   0.00000   0.10408
   3     5     6         -0.09877   0.00000   0.21830  -0.06091   0.00000
   1     6     1          0.00000  -0.16047   0.00000   0.00000  -0.07689
   2     6     1          0.00000  -0.06924   0.00000   0.00000   0.10221
   3     6     1          0.12825   0.00000   0.48899  -0.28290   0.00000
   1     7     1          0.00000   0.07679   0.00000   0.00000  -0.08064
   2     7     1          0.00000  -0.25434   0.00000   0.00000   0.09936
   3     7     1         -0.18159   0.00000  -0.40403  -0.33965   0.00000
   1     8     1          0.00000   0.16047   0.00000   0.00000  -0.07689
   2     8     1          0.00000   0.06924   0.00000   0.00000   0.10221
   3     8     1         -0.12825   0.00000   0.48899  -0.28290   0.00000
   1     9     6          0.00000  -0.00003   0.00000   0.00000   0.17479
   2     9     6          0.00000   0.24178   0.00000   0.00000  -0.02948
   3     9     6          0.05303   0.00000   0.00431   0.06671   0.00000
   1    10     6          0.00000  -0.08074   0.00000   0.00000   0.02811
   2    10     6          0.00000   0.20097   0.00000   0.00000  -0.18506
   3    10     6          0.03264   0.00000  -0.00149  -0.02812   0.00000
   1    11     1          0.00000  -0.07544   0.00000   0.00000   0.07417
   2    11     1          0.00000   0.14899   0.00000   0.00000  -0.49743
   3    11     1         -0.31737   0.00000  -0.05100   0.24285   0.00000
   1    12     1          0.00000  -0.01934   0.00000   0.00000   0.17741
   2    12     1          0.00000   0.35775   0.00000   0.00000  -0.05944
   3    12     1          0.39709   0.00000   0.02509  -0.20396   0.00000
   1    13     1          0.00000  -0.14220   0.00000   0.00000  -0.26364
   2    13     1          0.00000   0.22414   0.00000   0.00000  -0.09259
   3    13     1          0.36201   0.00000   0.04512  -0.38366   0.00000
   1    14     6          0.00000   0.00003   0.00000   0.00000   0.17479
   2    14     6          0.00000  -0.24178   0.00000   0.00000  -0.02948
   3    14     6         -0.05303   0.00000   0.00431   0.06671   0.00000
   1    15     1          0.00000   0.01934   0.00000   0.00000   0.17741
   2    15     1          0.00000  -0.35775   0.00000   0.00000  -0.05944
   3    15     1         -0.39709   0.00000   0.02509  -0.20396   0.00000
   1    16     6          0.00000   0.08074   0.00000   0.00000   0.02811
   2    16     6          0.00000  -0.20097   0.00000   0.00000  -0.18506
   3    16     6         -0.03264   0.00000  -0.00149  -0.02812   0.00000
   1    17     1          0.00000   0.07544   0.00000   0.00000   0.07417
   2    17     1          0.00000  -0.14899   0.00000   0.00000  -0.49743
   3    17     1          0.31737   0.00000  -0.05100   0.24285   0.00000
   1    18     1          0.00000   0.14220   0.00000   0.00000  -0.26364
   2    18     1          0.00000  -0.22414   0.00000   0.00000  -0.09259
   3    18     1         -0.36201   0.00000   0.04512  -0.38366   0.00000
   1    19     6          0.00000  -0.00435   0.00000   0.00000  -0.07343
   2    19     6          0.00000   0.05239   0.00000   0.00000   0.08743
   3    19     6          0.11933   0.00000  -0.21057  -0.09402   0.00000
   1    20     1          0.00000  -0.07679   0.00000   0.00000  -0.08064
   2    20     1          0.00000   0.25434   0.00000   0.00000   0.09936
   3    20     1          0.18159   0.00000  -0.40403  -0.33965   0.00000
                          11        12        13        14        15
                          AG        BG        AG        AU        BU
       Frequencies ---   577.9705  656.1727  673.2590  706.4111  734.7939
    Reduced masses ---     2.8257    2.0770    6.9116    1.4914    3.1874
   Force constants ---     0.5561    0.5269    1.8458    0.4385    1.0140
    IR Intensities ---     0.0000    0.0000    0.0000    0.4263    4.3206
 Coord Atom Element:
   1     1     6         -0.06133   0.00000  -0.10622   0.00000  -0.00291
   2     1     6          0.11779   0.00000   0.00224   0.00000  -0.01767
   3     1     6          0.00000   0.03739   0.00000  -0.08612   0.00000
   1     2     6         -0.02416   0.00000  -0.15540   0.00000   0.02799
   2     2     6         -0.02165   0.00000   0.32622   0.00000   0.13099
   3     2     6          0.00000  -0.11382   0.00000  -0.01978   0.00000
   1     3     6          0.13139   0.00000   0.23964   0.00000   0.07136
   2     3     6         -0.06786   0.00000   0.25316   0.00000   0.13277
   3     3     6          0.00000   0.11865   0.00000  -0.01552   0.00000
   1     4     6          0.06133   0.00000   0.10622   0.00000  -0.00291
   2     4     6         -0.11779   0.00000  -0.00224   0.00000  -0.01767
   3     4     6          0.00000  -0.03739   0.00000  -0.08612   0.00000
   1     5     6          0.02416   0.00000   0.15540   0.00000   0.02799
   2     5     6          0.02165   0.00000  -0.32622   0.00000   0.13099
   3     5     6          0.00000   0.11382   0.00000  -0.01978   0.00000
   1     6     1         -0.16036   0.00000  -0.21706   0.00000   0.08897
   2     6     1         -0.18111   0.00000   0.25424   0.00000   0.19728
   3     6     1          0.00000  -0.19194   0.00000   0.30647   0.00000
   1     7     1          0.14038   0.00000   0.27910   0.00000   0.03987
   2     7     1         -0.09065   0.00000   0.14265   0.00000   0.22361
   3     7     1          0.00000   0.16220   0.00000   0.31279   0.00000
   1     8     1          0.16036   0.00000   0.21706   0.00000   0.08897
   2     8     1          0.18111   0.00000  -0.25424   0.00000   0.19728
   3     8     1          0.00000   0.19194   0.00000   0.30647   0.00000
   1     9     6         -0.17392   0.00000   0.05482   0.00000  -0.13241
   2     9     6         -0.08994   0.00000   0.00986   0.00000  -0.17967
   3     9     6          0.00000  -0.14022   0.00000   0.11688   0.00000
   1    10     6         -0.02088   0.00000   0.03915   0.00000   0.00933
   2    10     6          0.05796   0.00000  -0.02303   0.00000  -0.09089
   3    10     6          0.00000   0.02329   0.00000  -0.01691   0.00000
   1    11     1         -0.07287   0.00000   0.05226   0.00000  -0.03702
   2    11     1          0.42811   0.00000  -0.11884   0.00000   0.26528
   3    11     1          0.00000  -0.29749   0.00000   0.25246   0.00000
   1    12     1         -0.18303   0.00000   0.05703   0.00000  -0.13928
   2    12     1         -0.04386   0.00000  -0.00098   0.00000  -0.18356
   3    12     1          0.00000   0.18664   0.00000  -0.18070   0.00000
   1    13     1          0.32252   0.00000  -0.03666   0.00000   0.36470
   2    13     1         -0.05328   0.00000   0.00116   0.00000  -0.21115
   3    13     1          0.00000   0.51466   0.00000  -0.43572   0.00000
   1    14     6          0.17392   0.00000  -0.05482   0.00000  -0.13241
   2    14     6          0.08994   0.00000  -0.00986   0.00000  -0.17967
   3    14     6          0.00000   0.14022   0.00000   0.11688   0.00000
   1    15     1          0.18303   0.00000  -0.05703   0.00000  -0.13928
   2    15     1          0.04386   0.00000   0.00098   0.00000  -0.18356
   3    15     1          0.00000  -0.18664   0.00000  -0.18070   0.00000
   1    16     6          0.02088   0.00000  -0.03915   0.00000   0.00933
   2    16     6         -0.05796   0.00000   0.02303   0.00000  -0.09089
   3    16     6          0.00000  -0.02329   0.00000  -0.01691   0.00000
   1    17     1          0.07287   0.00000  -0.05226   0.00000  -0.03702
   2    17     1         -0.42811   0.00000   0.11884   0.00000   0.26528
   3    17     1          0.00000   0.29749   0.00000   0.25246   0.00000
   1    18     1         -0.32252   0.00000   0.03666   0.00000   0.36470
   2    18     1          0.05328   0.00000  -0.00116   0.00000  -0.21115
   3    18     1          0.00000  -0.51466   0.00000  -0.43572   0.00000
   1    19     6         -0.13139   0.00000  -0.23964   0.00000   0.07136
   2    19     6          0.06786   0.00000  -0.25316   0.00000   0.13277
   3    19     6          0.00000  -0.11865   0.00000  -0.01552   0.00000
   1    20     1         -0.14038   0.00000  -0.27910   0.00000   0.03987
   2    20     1          0.09065   0.00000  -0.14265   0.00000   0.22361
   3    20     1          0.00000  -0.16220   0.00000   0.31279   0.00000
                          16        17        18        19        20
                          BG        AG        BG        AU        BG
       Frequencies ---   810.1866  862.6787  895.7477  897.5569  980.2308
    Reduced masses ---     3.3380    4.4468    1.2562    1.6929    1.3647
   Force constants ---     1.2910    1.9498    0.5939    0.8035    0.7726
    IR Intensities ---     0.0000    0.0000    0.0000   26.4057    0.0000
 Coord Atom Element:
   1     1     6          0.00000   0.01758   0.00000   0.00000   0.00000
   2     1     6          0.00000   0.07652   0.00000   0.00000   0.00000
   3     1     6          0.26113   0.00000  -0.00072   0.12424   0.00421
   1     2     6          0.00000   0.24581   0.00000   0.00000   0.00000
   2     2     6          0.00000  -0.07775   0.00000   0.00000   0.00000
   3     2     6         -0.10579   0.00000   0.07759  -0.08032   0.00111
   1     3     6          0.00000   0.24551   0.00000   0.00000   0.00000
   2     3     6          0.00000  -0.00198   0.00000   0.00000   0.00000
   3     3     6          0.10653   0.00000   0.07263  -0.07391  -0.00010
   1     4     6          0.00000  -0.01758   0.00000   0.00000   0.00000
   2     4     6          0.00000  -0.07652   0.00000   0.00000   0.00000
   3     4     6         -0.26113   0.00000   0.00072   0.12424  -0.00421
   1     5     6          0.00000  -0.24581   0.00000   0.00000   0.00000
   2     5     6          0.00000   0.07775   0.00000   0.00000   0.00000
   3     5     6          0.10579   0.00000  -0.07759  -0.08032  -0.00111
   1     6     1          0.00000   0.14988   0.00000   0.00000   0.00000
   2     6     1          0.00000  -0.21454   0.00000   0.00000   0.00000
   3     6     1         -0.27580   0.00000  -0.49984   0.46592  -0.01296
   1     7     1          0.00000   0.19078   0.00000   0.00000   0.00000
   2     7     1          0.00000   0.20255   0.00000   0.00000   0.00000
   3     7     1          0.28849   0.00000  -0.48815   0.45931   0.00254
   1     8     1          0.00000  -0.14988   0.00000   0.00000   0.00000
   2     8     1          0.00000   0.21454   0.00000   0.00000   0.00000
   3     8     1          0.27580   0.00000   0.49984   0.46592   0.01296
   1     9     6          0.00000   0.07981   0.00000   0.00000   0.00000
   2     9     6          0.00000   0.10702   0.00000   0.00000   0.00000
   3     9     6          0.12305   0.00000   0.00002  -0.06172   0.04192
   1    10     6          0.00000  -0.00048   0.00000   0.00000   0.00000
   2    10     6          0.00000   0.07548   0.00000   0.00000   0.00000
   3    10     6         -0.01111   0.00000   0.00177   0.00158  -0.12024
   1    11     1          0.00000   0.03748   0.00000   0.00000   0.00000
   2    11     1          0.00000  -0.21131   0.00000   0.00000   0.00000
   3    11     1          0.20735   0.00000   0.01256  -0.07264   0.49510
   1    12     1          0.00000   0.08688   0.00000   0.00000   0.00000
   2    12     1          0.00000   0.10964   0.00000   0.00000   0.00000
   3    12     1         -0.15947   0.00000  -0.00109   0.03566  -0.01944
   1    13     1          0.00000  -0.31461   0.00000   0.00000   0.00000
   2    13     1          0.00000   0.18179   0.00000   0.00000   0.00000
   3    13     1         -0.40779   0.00000  -0.02021   0.18506   0.48794
   1    14     6          0.00000  -0.07981   0.00000   0.00000   0.00000
   2    14     6          0.00000  -0.10702   0.00000   0.00000   0.00000
   3    14     6         -0.12305   0.00000  -0.00002  -0.06172  -0.04192
   1    15     1          0.00000  -0.08688   0.00000   0.00000   0.00000
   2    15     1          0.00000  -0.10964   0.00000   0.00000   0.00000
   3    15     1          0.15947   0.00000   0.00109   0.03566   0.01944
   1    16     6          0.00000   0.00048   0.00000   0.00000   0.00000
   2    16     6          0.00000  -0.07548   0.00000   0.00000   0.00000
   3    16     6          0.01111   0.00000  -0.00177   0.00158   0.12024
   1    17     1          0.00000  -0.03748   0.00000   0.00000   0.00000
   2    17     1          0.00000   0.21131   0.00000   0.00000   0.00000
   3    17     1         -0.20735   0.00000  -0.01256  -0.07264  -0.49510
   1    18     1          0.00000   0.31461   0.00000   0.00000   0.00000
   2    18     1          0.00000  -0.18179   0.00000   0.00000   0.00000
   3    18     1          0.40779   0.00000   0.02021   0.18506  -0.48794
   1    19     6          0.00000  -0.24551   0.00000   0.00000   0.00000
   2    19     6          0.00000   0.00198   0.00000   0.00000   0.00000
   3    19     6         -0.10653   0.00000  -0.07263  -0.07391   0.00010
   1    20     1          0.00000  -0.19078   0.00000   0.00000   0.00000
   2    20     1          0.00000  -0.20255   0.00000   0.00000   0.00000
   3    20     1         -0.28849   0.00000   0.48815   0.45931  -0.00254
                          21        22        23        24        25
                          AU        BG        AU        BU        BU
       Frequencies ---   980.3381 1020.0258 1038.5285 1073.5742 1100.4003
    Reduced masses ---     1.3674    1.2577    1.3322    2.9253    1.4467
   Force constants ---     0.7743    0.7710    0.8465    1.9865    1.0321
    IR Intensities ---    36.1943    0.0000    0.0147    0.5989    8.9115
 Coord Atom Element:
   1     1     6          0.00000   0.00000   0.00000  -0.01778   0.05633
   2     1     6          0.00000   0.00000   0.00000  -0.04502   0.02783
   3     1     6          0.00567  -0.01974  -0.00047   0.00000   0.00000
   1     2     6          0.00000   0.00000   0.00000  -0.18488  -0.06143
   2     2     6          0.00000   0.00000   0.00000   0.06425   0.00924
   3     2     6         -0.00406   0.07311  -0.08520   0.00000   0.00000
   1     3     6          0.00000   0.00000   0.00000   0.21282  -0.02145
   2     3     6          0.00000   0.00000   0.00000  -0.00337  -0.02251
   3     3     6          0.00018  -0.07423   0.08652   0.00000   0.00000
   1     4     6          0.00000   0.00000   0.00000  -0.01778   0.05633
   2     4     6          0.00000   0.00000   0.00000  -0.04502   0.02783
   3     4     6          0.00567   0.01974  -0.00047   0.00000   0.00000
   1     5     6          0.00000   0.00000   0.00000  -0.18488  -0.06143
   2     5     6          0.00000   0.00000   0.00000   0.06425   0.00924
   3     5     6         -0.00406  -0.07311  -0.08520   0.00000   0.00000
   1     6     1          0.00000   0.00000   0.00000  -0.40836  -0.07753
   2     6     1          0.00000   0.00000   0.00000  -0.18749   0.00067
   3     6     1          0.02180  -0.48455   0.48451   0.00000   0.00000
   1     7     1          0.00000   0.00000   0.00000   0.31395   0.04165
   2     7     1          0.00000   0.00000   0.00000  -0.26760  -0.21616
   3     7     1         -0.00537   0.50147  -0.49999   0.00000   0.00000
   1     8     1          0.00000   0.00000   0.00000  -0.40836  -0.07753
   2     8     1          0.00000   0.00000   0.00000  -0.18749   0.00067
   3     8     1          0.02180   0.48455   0.48451   0.00000   0.00000
   1     9     6          0.00000   0.00000   0.00000  -0.00723   0.05567
   2     9     6          0.00000   0.00000   0.00000  -0.00310   0.03171
   3     9     6         -0.04266  -0.01082   0.00050   0.00000   0.00000
   1    10     6          0.00000   0.00000   0.00000   0.01336  -0.04698
   2    10     6          0.00000   0.00000   0.00000   0.03201  -0.06983
   3    10     6          0.12036   0.00183  -0.00268   0.00000   0.00000
   1    11     1          0.00000   0.00000   0.00000   0.03191  -0.10208
   2    11     1          0.00000   0.00000   0.00000  -0.11063   0.34838
   3    11     1         -0.49563  -0.02976   0.02141   0.00000   0.00000
   1    12     1          0.00000   0.00000   0.00000   0.00334  -0.00752
   2    12     1          0.00000   0.00000   0.00000  -0.04978   0.35185
   3    12     1          0.01967  -0.02417   0.00392   0.00000   0.00000
   1    13     1          0.00000   0.00000   0.00000  -0.13472   0.35807
   2    13     1          0.00000   0.00000   0.00000   0.08245  -0.20423
   3    13     1         -0.48694   0.03007   0.00594   0.00000   0.00000
   1    14     6          0.00000   0.00000   0.00000  -0.00723   0.05567
   2    14     6          0.00000   0.00000   0.00000  -0.00310   0.03171
   3    14     6         -0.04266   0.01082   0.00050   0.00000   0.00000
   1    15     1          0.00000   0.00000   0.00000   0.00334  -0.00752
   2    15     1          0.00000   0.00000   0.00000  -0.04978   0.35185
   3    15     1          0.01967   0.02417   0.00392   0.00000   0.00000
   1    16     6          0.00000   0.00000   0.00000   0.01336  -0.04698
   2    16     6          0.00000   0.00000   0.00000   0.03201  -0.06983
   3    16     6          0.12036  -0.00183  -0.00268   0.00000   0.00000
   1    17     1          0.00000   0.00000   0.00000   0.03191  -0.10208
   2    17     1          0.00000   0.00000   0.00000  -0.11063   0.34838
   3    17     1         -0.49563   0.02976   0.02141   0.00000   0.00000
   1    18     1          0.00000   0.00000   0.00000  -0.13472   0.35807
   2    18     1          0.00000   0.00000   0.00000   0.08245  -0.20423
   3    18     1         -0.48694  -0.03007   0.00594   0.00000   0.00000
   1    19     6          0.00000   0.00000   0.00000   0.21282  -0.02145
   2    19     6          0.00000   0.00000   0.00000  -0.00337  -0.02251
   3    19     6          0.00018   0.07423   0.08652   0.00000   0.00000
   1    20     1          0.00000   0.00000   0.00000   0.31395   0.04165
   2    20     1          0.00000   0.00000   0.00000  -0.26760  -0.21616
   3    20     1         -0.00537  -0.50147  -0.49999   0.00000   0.00000
                          26        27        28        29        30
                          AU        BG        AG        BU        AG
       Frequencies ---  1105.4118 1105.5657 1109.0730 1205.8918 1263.8740
    Reduced masses ---     1.0901    1.0915    1.5057    1.3536    1.2451
   Force constants ---     0.7848    0.7860    1.0912    1.1597    1.1719
    IR Intensities ---    13.3291    0.0000    0.0000    1.5218    0.0000
 Coord Atom Element:
   1     1     6          0.00000   0.00000  -0.02450   0.03356   0.00481
   2     1     6          0.00000   0.00000  -0.06414  -0.04936   0.07524
   3     1     6         -0.00084  -0.00188   0.00000   0.00000   0.00000
   1     2     6          0.00000   0.00000   0.04874  -0.01739  -0.03514
   2     2     6          0.00000   0.00000  -0.02316   0.08366  -0.00776
   3     2     6          0.00327   0.00217   0.00000   0.00000   0.00000
   1     3     6          0.00000   0.00000   0.02515  -0.03340  -0.04083
   2     3     6          0.00000   0.00000   0.03310  -0.05402   0.02636
   3     3     6         -0.00316   0.00274   0.00000   0.00000   0.00000
   1     4     6          0.00000   0.00000   0.02450   0.03356  -0.00481
   2     4     6          0.00000   0.00000   0.06414  -0.04936  -0.07524
   3     4     6         -0.00084   0.00188   0.00000   0.00000   0.00000
   1     5     6          0.00000   0.00000  -0.04874  -0.01739   0.03514
   2     5     6          0.00000   0.00000   0.02316   0.08366   0.00776
   3     5     6          0.00327  -0.00217   0.00000   0.00000   0.00000
   1     6     1          0.00000   0.00000   0.10409   0.29460  -0.30441
   2     6     1          0.00000   0.00000   0.03117   0.46390  -0.32024
   3     6     1          0.00349   0.01865   0.00000   0.00000   0.00000
   1     7     1          0.00000   0.00000   0.01795   0.07305  -0.20228
   2     7     1          0.00000   0.00000   0.06938  -0.39465   0.48231
   3     7     1          0.00509  -0.02720   0.00000   0.00000   0.00000
   1     8     1          0.00000   0.00000  -0.10409   0.29460   0.30441
   2     8     1          0.00000   0.00000  -0.03117   0.46390   0.32024
   3     8     1          0.00349  -0.01865   0.00000   0.00000   0.00000
   1     9     6          0.00000   0.00000   0.05468  -0.00955   0.02847
   2     9     6          0.00000   0.00000   0.02806  -0.00998   0.02362
   3     9     6         -0.06084   0.06138   0.00000   0.00000   0.00000
   1    10     6          0.00000   0.00000  -0.04479   0.00490  -0.00897
   2    10     6          0.00000   0.00000  -0.08665   0.02478   0.00229
   3    10     6          0.00460  -0.00471   0.00000   0.00000   0.00000
   1    11     1          0.00000   0.00000  -0.10155   0.01319  -0.01827
   2    11     1          0.00000   0.00000   0.35242  -0.04552   0.06080
   3    11     1          0.33020  -0.32930   0.00000   0.00000   0.00000
   1    12     1          0.00000   0.00000  -0.00764  -0.00401   0.01230
   2    12     1          0.00000   0.00000   0.33601  -0.03153   0.12723
   3    12     1          0.57567  -0.57556   0.00000   0.00000   0.00000
   1    13     1          0.00000   0.00000   0.39720  -0.11632  -0.00786
   2    13     1          0.00000   0.00000  -0.23489   0.06637   0.00376
   3    13     1         -0.23619   0.23537   0.00000   0.00000   0.00000
   1    14     6          0.00000   0.00000  -0.05468  -0.00955  -0.02847
   2    14     6          0.00000   0.00000  -0.02806  -0.00998  -0.02362
   3    14     6         -0.06084  -0.06138   0.00000   0.00000   0.00000
   1    15     1          0.00000   0.00000   0.00764  -0.00401  -0.01230
   2    15     1          0.00000   0.00000  -0.33601  -0.03153  -0.12723
   3    15     1          0.57567   0.57556   0.00000   0.00000   0.00000
   1    16     6          0.00000   0.00000   0.04479   0.00490   0.00897
   2    16     6          0.00000   0.00000   0.08665   0.02478  -0.00229
   3    16     6          0.00460   0.00471   0.00000   0.00000   0.00000
   1    17     1          0.00000   0.00000   0.10155   0.01319   0.01827
   2    17     1          0.00000   0.00000  -0.35242  -0.04552  -0.06080
   3    17     1          0.33020   0.32930   0.00000   0.00000   0.00000
   1    18     1          0.00000   0.00000  -0.39720  -0.11632   0.00786
   2    18     1          0.00000   0.00000   0.23489   0.06637  -0.00376
   3    18     1         -0.23619  -0.23537   0.00000   0.00000   0.00000
   1    19     6          0.00000   0.00000  -0.02515  -0.03340   0.04083
   2    19     6          0.00000   0.00000  -0.03310  -0.05402  -0.02636
   3    19     6         -0.00316  -0.00274   0.00000   0.00000   0.00000
   1    20     1          0.00000   0.00000  -0.01795   0.07305   0.20228
   2    20     1          0.00000   0.00000  -0.06938  -0.39465  -0.48231
   3    20     1          0.00509   0.02720   0.00000   0.00000   0.00000
                          31        32        33        34        35
                          BU        AG        BU        AG        BU
       Frequencies ---  1285.0559 1296.0504 1351.5508 1399.3806 1419.3439
    Reduced masses ---     2.3417    2.8069    5.1832    1.4252    1.3402
   Force constants ---     2.2784    2.7779    5.5784    1.6444    1.5907
    IR Intensities ---     0.1041    0.0000    9.4400    0.0000    8.2409
 Coord Atom Element:
   1     1     6         -0.06106   0.00160   0.28202  -0.08833  -0.02529
   2     1     6          0.19995   0.21315   0.07739  -0.01269   0.01360
   3     1     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     2     6          0.08533   0.00909  -0.10709  -0.01242   0.02054
   2     2     6          0.02562   0.11741  -0.14836  -0.03854   0.02640
   3     2     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     3     6          0.00103  -0.06482  -0.11671   0.00614  -0.00022
   2     3     6         -0.07498  -0.09414   0.18889  -0.01215  -0.03404
   3     3     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     4     6         -0.06106  -0.00160   0.28202   0.08833  -0.02529
   2     4     6          0.19995  -0.21315   0.07739   0.01269   0.01360
   3     4     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     5     6          0.08533  -0.00909  -0.10709   0.01242   0.02054
   2     5     6          0.02562  -0.11741  -0.14836   0.03854   0.02640
   3     5     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     6     1         -0.09978   0.22477  -0.09865   0.26587  -0.02968
   2     6     1         -0.19174   0.39618  -0.13182   0.28327  -0.03149
   3     6     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1     7     1          0.15124  -0.05237   0.07728  -0.12512  -0.01737
   2     7     1         -0.49711  -0.19700  -0.38340   0.37017   0.00941
   3     7     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1     8     1         -0.09978  -0.22477  -0.09865  -0.26587  -0.02968
   2     8     1         -0.19174  -0.39618  -0.13182  -0.28327  -0.03149
   3     8     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1     9     6         -0.04330   0.07579  -0.10864  -0.06831  -0.07093
   2     9     6         -0.02381   0.04824  -0.07373  -0.03271  -0.01116
   3     9     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    10     6          0.00444  -0.02654   0.06142   0.05848   0.08160
   2    10     6         -0.03069   0.02622   0.02468   0.00655  -0.01422
   3    10     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    11     1          0.01246  -0.04874   0.10887   0.09890   0.13470
   2    11     1         -0.06478   0.14975  -0.28115  -0.23518  -0.30696
   3    11     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    12     1          0.00654   0.02297  -0.11521  -0.14348  -0.20010
   2    12     1         -0.32503   0.37792  -0.09804   0.30140   0.57276
   3    12     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    13     1          0.09110  -0.01134  -0.10344  -0.01500   0.04474
   2    13     1         -0.06542   0.02923   0.07433   0.02557  -0.01252
   3    13     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    14     6         -0.04330  -0.07579  -0.10864   0.06831  -0.07093
   2    14     6         -0.02381  -0.04824  -0.07373   0.03271  -0.01116
   3    14     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    15     1          0.00654  -0.02297  -0.11521   0.14348  -0.20010
   2    15     1         -0.32503  -0.37792  -0.09804  -0.30140   0.57276
   3    15     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    16     6          0.00444   0.02654   0.06142  -0.05848   0.08160
   2    16     6         -0.03069  -0.02622   0.02468  -0.00655  -0.01422
   3    16     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    17     1          0.01246   0.04874   0.10887  -0.09890   0.13470
   2    17     1         -0.06478  -0.14975  -0.28115   0.23518  -0.30696
   3    17     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    18     1          0.09110   0.01134  -0.10344   0.01500   0.04474
   2    18     1         -0.06542  -0.02923   0.07433  -0.02557  -0.01252
   3    18     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    19     6          0.00103   0.06482  -0.11671  -0.00614  -0.00022
   2    19     6         -0.07498   0.09414   0.18889   0.01215  -0.03404
   3    19     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    20     1          0.15124   0.05237   0.07728   0.12512  -0.01737
   2    20     1         -0.49711   0.19700  -0.38340  -0.37017   0.00941
   3    20     1          0.00000   0.00000   0.00000   0.00000   0.00000
                          36        37        38        39        40
                          AG        BU        AG        BU        BU
       Frequencies ---  1425.9357 1515.4284 1564.9373 1574.6574 1641.3861
    Reduced masses ---     1.2527    2.5348    1.3007    1.2986    2.4906
   Force constants ---     1.5008    3.4298    1.8768    1.8971    3.9535
    IR Intensities ---     0.0000   18.8669    0.0000    0.5217   15.0523
 Coord Atom Element:
   1     1     6         -0.05831   0.13428   0.02190  -0.04472   0.04518
   2     1     6          0.00208  -0.00815   0.03050   0.02236   0.15944
   3     1     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     2     6         -0.01565   0.02073  -0.01644   0.02258  -0.11681
   2     2     6         -0.01855   0.15652   0.00459  -0.02716  -0.06461
   3     2     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     3     6          0.01161  -0.07242   0.01167   0.00206   0.07530
   2     3     6         -0.02226  -0.12261  -0.02830   0.04001  -0.11901
   3     3     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     4     6          0.05831   0.13428  -0.02190  -0.04472   0.04518
   2     4     6         -0.00208  -0.00815  -0.03050   0.02236   0.15944
   3     4     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     5     6          0.01565   0.02073   0.01644   0.02258  -0.11681
   2     5     6          0.01855   0.15652  -0.00459  -0.02716  -0.06461
   3     5     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     6     1          0.19024  -0.39686   0.00421   0.02466   0.23152
   2     6     1          0.22195  -0.30417   0.03425  -0.03633   0.36970
   3     6     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1     7     1         -0.09293  -0.21713  -0.01493   0.06680  -0.10773
   2     7     1          0.28433   0.22501   0.04872  -0.13500   0.45207
   3     7     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1     8     1         -0.19024  -0.39686  -0.00421   0.02466   0.23152
   2     8     1         -0.22195  -0.30417  -0.03425  -0.03633   0.36970
   3     8     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1     9     6          0.04584  -0.00130  -0.02554   0.03039  -0.02173
   2     9     6         -0.00297  -0.07029   0.09760  -0.07834  -0.03326
   3     9     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    10     6         -0.06370  -0.00873  -0.02252   0.02638   0.02010
   2    10     6          0.01868   0.03369  -0.00011  -0.01074  -0.01869
   3    10     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    11     1         -0.10233  -0.03242   0.04686  -0.04238   0.00619
   2    11     1          0.22339   0.14347  -0.41437   0.41075   0.08814
   3    11     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    12     1          0.15063  -0.00192   0.03173  -0.03198  -0.02776
   2    12     1         -0.47814  -0.04685  -0.20274   0.24382  -0.03106
   3    12     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    13     1         -0.04270  -0.21557   0.48436  -0.45405  -0.12652
   2    13     1          0.02059   0.11156  -0.17964   0.15815   0.02751
   3    13     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    14     6         -0.04584  -0.00130   0.02554   0.03039  -0.02173
   2    14     6          0.00297  -0.07029  -0.09760  -0.07834  -0.03326
   3    14     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    15     1         -0.15063  -0.00192  -0.03173  -0.03198  -0.02776
   2    15     1          0.47814  -0.04685   0.20274   0.24382  -0.03106
   3    15     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    16     6          0.06370  -0.00873   0.02252   0.02638   0.02010
   2    16     6         -0.01868   0.03369   0.00011  -0.01074  -0.01869
   3    16     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    17     1          0.10233  -0.03242  -0.04686  -0.04238   0.00619
   2    17     1         -0.22339   0.14347   0.41437   0.41075   0.08814
   3    17     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    18     1          0.04270  -0.21557  -0.48436  -0.45405  -0.12652
   2    18     1         -0.02059   0.11156   0.17964   0.15815   0.02751
   3    18     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    19     6         -0.01161  -0.07242  -0.01167   0.00206   0.07530
   2    19     6          0.02226  -0.12261   0.02830   0.04001  -0.11901
   3    19     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    20     1          0.09293  -0.21713   0.01493   0.06680  -0.10773
   2    20     1         -0.28433   0.22501  -0.04872  -0.13500   0.45207
   3    20     1          0.00000   0.00000   0.00000   0.00000   0.00000
                          41        42        43        44        45
                          AG        AG        AG        BU        BU
       Frequencies ---  1691.5897 1739.8210 1814.1806 1815.0418 3397.7981
    Reduced masses ---     5.1069    5.6028    3.9927    3.9551    1.0629
   Force constants ---     8.6099    9.9923    7.7425    7.6768    7.2301
    IR Intensities ---     0.0000    0.0000    0.0000    1.4854   98.3705
 Coord Atom Element:
   1     1     6          0.30104   0.02196   0.06275   0.02745  -0.00018
   2     1     6         -0.04121   0.18984  -0.02027  -0.05020  -0.00004
   3     1     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     2     6         -0.20312  -0.11599  -0.04735   0.00044   0.00114
   2     2     6         -0.05477  -0.26000  -0.04397   0.02030  -0.00083
   3     2     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     3     6          0.16452  -0.02603   0.02243  -0.00968  -0.00081
   2     3     6         -0.12907   0.29395   0.03599  -0.01050  -0.00007
   3     3     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     4     6         -0.30104  -0.02196  -0.06275   0.02745  -0.00018
   2     4     6          0.04121  -0.18984   0.02027  -0.05020  -0.00004
   3     4     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     5     6          0.20312   0.11599   0.04735   0.00044   0.00114
   2     5     6          0.05477   0.26000   0.04397   0.02030  -0.00083
   3     5     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     6     1          0.08358   0.30458   0.01581  -0.05525  -0.01068
   2     6     1          0.31999   0.21108   0.03448  -0.03719   0.00823
   3     6     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1     7     1          0.04138   0.20072   0.04492  -0.02192   0.00925
   2     7     1          0.29798  -0.32122  -0.00764   0.01220   0.00282
   3     7     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1     8     1         -0.08358  -0.30458  -0.01581  -0.05525  -0.01068
   2     8     1         -0.31999  -0.21108  -0.03448  -0.03719   0.00823
   3     8     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1     9     6          0.00781  -0.01142   0.13827  -0.13628  -0.01050
   2     9     6          0.03342   0.05722  -0.22074   0.22952  -0.00766
   3     9     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    10     6          0.03938   0.01700  -0.14907   0.14998  -0.03027
   2    10     6         -0.05845  -0.02567   0.18811  -0.19085   0.03766
   3    10     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    11     1          0.00266   0.00810  -0.10778   0.10792   0.47345
   2    11     1          0.23074   0.07028  -0.37835   0.38538   0.07095
   3    11     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    12     1         -0.02502   0.01005   0.06986  -0.06772   0.16982
   2    12     1          0.16767  -0.05662   0.28074  -0.27166   0.03347
   3    12     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    13     1         -0.17779  -0.04240   0.34356  -0.34307  -0.15831
   2    13     1          0.00810  -0.00941   0.06498  -0.06802  -0.46153
   3    13     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    14     6         -0.00781   0.01142  -0.13827  -0.13628  -0.01050
   2    14     6         -0.03342  -0.05722   0.22074   0.22952  -0.00766
   3    14     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    15     1          0.02502  -0.01005  -0.06986  -0.06772   0.16982
   2    15     1         -0.16767   0.05662  -0.28074  -0.27166   0.03347
   3    15     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    16     6         -0.03938  -0.01700   0.14907   0.14998  -0.03027
   2    16     6          0.05845   0.02567  -0.18811  -0.19085   0.03766
   3    16     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    17     1         -0.00266  -0.00810   0.10778   0.10792   0.47345
   2    17     1         -0.23074  -0.07028   0.37835   0.38538   0.07095
   3    17     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    18     1          0.17779   0.04240  -0.34356  -0.34307  -0.15831
   2    18     1         -0.00810   0.00941  -0.06498  -0.06802  -0.46153
   3    18     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    19     6         -0.16452   0.02603  -0.02243  -0.00968  -0.00081
   2    19     6          0.12907  -0.29395  -0.03599  -0.01050  -0.00007
   3    19     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    20     1         -0.04138  -0.20072  -0.04492  -0.02192   0.00925
   2    20     1         -0.29798   0.32122   0.00764   0.01220   0.00282
   3    20     1          0.00000   0.00000   0.00000   0.00000   0.00000
                          46        47        48        49        50
                          AG        BU        AG        BU        AG
       Frequencies ---  3398.5149 3439.0187 3439.0647 3448.4052 3451.9231
    Reduced masses ---     1.0629    1.0978    1.0978    1.0917    1.0916
   Force constants ---     7.2328    7.6495    7.6498    7.6487    7.6636
    IR Intensities ---     0.0000    4.3484    0.0000    0.7998    0.0000
 Coord Atom Element:
   1     1     6         -0.00017   0.00042   0.00040  -0.00075  -0.00278
   2     1     6         -0.00007   0.00161   0.00161   0.00229   0.00152
   3     1     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     2     6          0.00098   0.00071  -0.00070  -0.02384   0.02322
   2     2     6         -0.00054  -0.00005   0.00077   0.01653  -0.01662
   3     2     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     3     6          0.00027  -0.00223   0.00272   0.05190  -0.05191
   2     3     6         -0.00013  -0.00074   0.00094   0.01632  -0.01676
   3     3     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     4     6          0.00017   0.00042  -0.00040  -0.00075   0.00278
   2     4     6          0.00007   0.00161  -0.00161   0.00229  -0.00152
   3     4     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     5     6         -0.00098   0.00071   0.00070  -0.02384  -0.02322
   2     5     6          0.00054  -0.00005  -0.00077   0.01653   0.01662
   3     5     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1     6     1         -0.00731  -0.00597   0.00794   0.25939  -0.25683
   2     6     1          0.00538   0.00480  -0.00637  -0.21795   0.21688
   3     6     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1     7     1         -0.00188   0.02582  -0.03185  -0.58367   0.58473
   2     7     1         -0.00049   0.00766  -0.00989  -0.19939   0.20027
   3     7     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1     8     1          0.00731  -0.00597  -0.00794   0.25939   0.25683
   2     8     1         -0.00538   0.00480   0.00637  -0.21795  -0.21688
   3     8     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1     9     6          0.01039  -0.06091   0.06094  -0.00276   0.00283
   2     9     6          0.00761  -0.00836   0.00839  -0.00033   0.00045
   3     9     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    10     6          0.03025   0.01404  -0.01394   0.00018  -0.00046
   2    10     6         -0.03770  -0.01030   0.01012   0.00051   0.00089
   3    10     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    11     1         -0.47401  -0.14679   0.14502   0.00323   0.00744
   2    11     1         -0.07101  -0.02426   0.02400   0.00070   0.00134
   3    11     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    12     1         -0.16776   0.66773  -0.66807   0.02934  -0.03191
   2    12     1         -0.03316   0.13534  -0.13541   0.00448  -0.00583
   3    12     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    13     1          0.15854   0.03039  -0.02971  -0.00260  -0.00260
   2    13     1          0.46185   0.08880  -0.08685  -0.00837  -0.00742
   3    13     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    14     6         -0.01039  -0.06091  -0.06094  -0.00276  -0.00283
   2    14     6         -0.00761  -0.00836  -0.00839  -0.00033  -0.00045
   3    14     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    15     1          0.16776   0.66773   0.66807   0.02934   0.03191
   2    15     1          0.03316   0.13534   0.13541   0.00448   0.00583
   3    15     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    16     6         -0.03025   0.01404   0.01394   0.00018   0.00046
   2    16     6          0.03770  -0.01030  -0.01012   0.00051  -0.00089
   3    16     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    17     1          0.47401  -0.14679  -0.14502   0.00323  -0.00744
   2    17     1          0.07101  -0.02426  -0.02400   0.00070  -0.00134
   3    17     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    18     1         -0.15854   0.03039   0.02971  -0.00260   0.00260
   2    18     1         -0.46185   0.08880   0.08685  -0.00837   0.00742
   3    18     1          0.00000   0.00000   0.00000   0.00000   0.00000
   1    19     6         -0.00027  -0.00223  -0.00272   0.05190   0.05191
   2    19     6          0.00013  -0.00074  -0.00094   0.01632   0.01676
   3    19     6          0.00000   0.00000   0.00000   0.00000   0.00000
   1    20     1          0.00188   0.02582   0.03185  -0.58367  -0.58473
   2    20     1          0.00049   0.00766   0.00989  -0.19939  -0.20027
   3    20     1          0.00000   0.00000   0.00000   0.00000   0.00000
                          51        52        53        54
                          BU        AG        BU        AG
       Frequencies ---  3468.3998 3471.3471 3549.6914 3549.7032
    Reduced masses ---     1.0985    1.0995    1.1182    1.1182
   Force constants ---     7.7862    7.8060    8.3016    8.3016
    IR Intensities ---     5.8530    0.0000    0.0050    0.0000
 Coord Atom Element:
   1     1     6          0.00400   0.00136  -0.00015   0.00016
   2     1     6         -0.00030   0.00228   0.00035  -0.00035
   3     1     6          0.00000   0.00000   0.00000   0.00000
   1     2     6         -0.04148  -0.04194  -0.00024   0.00033
   2     2     6          0.03731   0.03742   0.00020  -0.00030
   3     2     6          0.00000   0.00000   0.00000   0.00000
   1     3     6         -0.02879  -0.02904   0.00004   0.00010
   2     3     6         -0.01295  -0.01254  -0.00002   0.00006
   3     3     6          0.00000   0.00000   0.00000   0.00000
   1     4     6          0.00400  -0.00136  -0.00015  -0.00016
   2     4     6         -0.00030  -0.00228   0.00035   0.00035
   3     4     6          0.00000   0.00000   0.00000   0.00000
   1     5     6         -0.04148   0.04194  -0.00024  -0.00033
   2     5     6          0.03731  -0.03742   0.00020   0.00030
   3     5     6          0.00000   0.00000   0.00000   0.00000
   1     6     1          0.47087   0.47230   0.00399  -0.00505
   2     6     1         -0.40026  -0.40105  -0.00304   0.00400
   3     6     1          0.00000   0.00000   0.00000   0.00000
   1     7     1          0.31870   0.31599   0.00008  -0.00063
   2     7     1          0.11073   0.10912  -0.00009  -0.00024
   3     7     1          0.00000   0.00000   0.00000   0.00000
   1     8     1          0.47087  -0.47230   0.00399   0.00505
   2     8     1         -0.40026   0.40105  -0.00304  -0.00400
   3     8     1          0.00000   0.00000   0.00000   0.00000
   1     9     6          0.00014   0.00096  -0.00351  -0.00353
   2     9     6          0.00017   0.00005  -0.00060  -0.00060
   3     9     6          0.00000   0.00000   0.00000   0.00000
   1    10     6          0.00012  -0.00036  -0.05407  -0.05407
   2    10     6          0.00084  -0.00078  -0.04567  -0.04566
   3    10     6          0.00000   0.00000   0.00000   0.00000
   1    11     1          0.00379  -0.00111   0.49000   0.48999
   2    11     1          0.00089  -0.00051   0.06785   0.06784
   3    11     1          0.00000   0.00000   0.00000   0.00000
   1    12     1         -0.00459  -0.00831   0.04016   0.04026
   2    12     1         -0.00134  -0.00018   0.00611   0.00613
   3    12     1          0.00000   0.00000   0.00000   0.00000
   1    13     1         -0.00289   0.00287   0.15557   0.15555
   2    13     1         -0.00851   0.00932   0.47371   0.47369
   3    13     1          0.00000   0.00000   0.00000   0.00000
   1    14     6          0.00014  -0.00096  -0.00351   0.00353
   2    14     6          0.00017  -0.00005  -0.00060   0.00060
   3    14     6          0.00000   0.00000   0.00000   0.00000
   1    15     1         -0.00459   0.00831   0.04016  -0.04026
   2    15     1         -0.00134   0.00018   0.00611  -0.00613
   3    15     1          0.00000   0.00000   0.00000   0.00000
   1    16     6          0.00012   0.00036  -0.05407   0.05407
   2    16     6          0.00084   0.00078  -0.04567   0.04566
   3    16     6          0.00000   0.00000   0.00000   0.00000
   1    17     1          0.00379   0.00111   0.49000  -0.48999
   2    17     1          0.00089   0.00051   0.06785  -0.06784
   3    17     1          0.00000   0.00000   0.00000   0.00000
   1    18     1         -0.00289  -0.00287   0.15557  -0.15555
   2    18     1         -0.00851  -0.00932   0.47371  -0.47369
   3    18     1          0.00000   0.00000   0.00000   0.00000
   1    19     6         -0.02879   0.02904   0.00004  -0.00010
   2    19     6         -0.01295   0.01254  -0.00002  -0.00006
   3    19     6          0.00000   0.00000   0.00000   0.00000
   1    20     1          0.31870  -0.31599   0.00008   0.00063
   2    20     1          0.11073  -0.10912  -0.00009   0.00024
   3    20     1          0.00000   0.00000   0.00000   0.00000
 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
                     AU                     BG                     AU
 Frequencies --     52.7882                83.9373               148.1576
 Red. masses --      3.2050                 2.4755                 2.0858
 Frc consts  --      0.0053                 0.0103                 0.0270
 IR Inten    --      0.0323                 0.0000                 0.3826
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.08     0.00   0.00  -0.08     0.00   0.00  -0.03
     2   6     0.00   0.00   0.10     0.00   0.00  -0.13     0.00   0.00  -0.09
     3   6     0.00   0.00   0.10     0.00   0.00  -0.04     0.00   0.00  -0.08
     4   6     0.00   0.00   0.08     0.00   0.00   0.08     0.00   0.00  -0.03
     5   6     0.00   0.00   0.10     0.00   0.00   0.13     0.00   0.00  -0.09
     6   1     0.00   0.00   0.10     0.00   0.00  -0.25     0.00   0.00  -0.08
     7   1     0.00   0.00   0.11     0.00   0.00  -0.08     0.00   0.00  -0.06
     8   1     0.00   0.00   0.10     0.00   0.00   0.25     0.00   0.00  -0.08
     9   6     0.00   0.00   0.02     0.00   0.00   0.14     0.00   0.00   0.18
    10   6     0.00   0.00  -0.27     0.00   0.00  -0.15     0.00   0.00   0.00
    11   1     0.00   0.00  -0.49     0.00   0.00  -0.45     0.00   0.00  -0.36
    12   1     0.00   0.00   0.21     0.00   0.00   0.40     0.00   0.00   0.52
    13   1     0.00   0.00  -0.31     0.00   0.00  -0.10     0.00   0.00   0.21
    14   6     0.00   0.00   0.02     0.00   0.00  -0.14     0.00   0.00   0.18
    15   1     0.00   0.00   0.21     0.00   0.00  -0.40     0.00   0.00   0.52
    16   6     0.00   0.00  -0.27     0.00   0.00   0.15     0.00   0.00   0.00
    17   1     0.00   0.00  -0.49     0.00   0.00   0.45     0.00   0.00  -0.36
    18   1     0.00   0.00  -0.31     0.00   0.00   0.10     0.00   0.00   0.21
    19   6     0.00   0.00   0.10     0.00   0.00   0.04     0.00   0.00  -0.08
    20   1     0.00   0.00   0.11     0.00   0.00   0.08     0.00   0.00  -0.06
                      4                      5                      6
                     BU                     AG                     BG
 Frequencies --    178.6728               262.8397               297.7975
 Red. masses --      3.3792                 3.2173                 2.3515
 Frc consts  --      0.0636                 0.1310                 0.1229
 IR Inten    --      0.2686                 0.0000                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.02   0.00     0.12  -0.05   0.00     0.00   0.00   0.18
     2   6    -0.11  -0.01   0.00     0.08   0.07   0.00     0.00   0.00   0.10
     3   6    -0.11  -0.02   0.00    -0.06   0.10   0.00     0.00   0.00  -0.12
     4   6    -0.10  -0.02   0.00    -0.12   0.05   0.00     0.00   0.00  -0.18
     5   6    -0.11  -0.01   0.00    -0.08  -0.07   0.00     0.00   0.00  -0.10
     6   1    -0.11   0.00   0.00     0.15   0.14   0.00     0.00   0.00   0.13
     7   1    -0.12  -0.02   0.00    -0.09   0.19   0.00     0.00   0.00  -0.18
     8   1    -0.11   0.00   0.00    -0.15  -0.14   0.00     0.00   0.00  -0.13
     9   6     0.05  -0.05   0.00    -0.05   0.04   0.00     0.00   0.00   0.05
    10   6     0.23   0.10   0.00     0.12   0.20   0.00     0.00   0.00   0.03
    11   1     0.21   0.29   0.00     0.09   0.41   0.00     0.00   0.00  -0.32
    12   1     0.09  -0.22   0.00    -0.03  -0.09   0.00     0.00   0.00   0.40
    13   1     0.43   0.03   0.00     0.33   0.13   0.00     0.00   0.00   0.36
    14   6     0.05  -0.05   0.00     0.05  -0.04   0.00     0.00   0.00  -0.05
    15   1     0.09  -0.22   0.00     0.03   0.09   0.00     0.00   0.00  -0.40
    16   6     0.23   0.10   0.00    -0.12  -0.20   0.00     0.00   0.00  -0.03
    17   1     0.21   0.29   0.00    -0.09  -0.41   0.00     0.00   0.00   0.32
    18   1     0.43   0.03   0.00    -0.33  -0.13   0.00     0.00   0.00  -0.36
    19   6    -0.11  -0.02   0.00     0.06  -0.10   0.00     0.00   0.00   0.12
    20   1    -0.12  -0.02   0.00     0.09  -0.19   0.00     0.00   0.00   0.18
                      7                      8                      9
                     AG                     AU                     AU
 Frequencies --    407.3942               424.4505               467.4915
 Red. masses --      4.7928                 3.0389                 2.2572
 Frc consts  --      0.4687                 0.3226                 0.2907
 IR Inten    --      0.0000                 0.1044                 5.7875
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.14  -0.13   0.00     0.00   0.00  -0.02     0.00   0.00   0.20
     2   6    -0.16  -0.06   0.00     0.00   0.00   0.22     0.00   0.00  -0.06
     3   6     0.00  -0.05   0.00     0.00   0.00  -0.21     0.00   0.00  -0.09
     4   6     0.14   0.13   0.00     0.00   0.00  -0.02     0.00   0.00   0.20
     5   6     0.16   0.06   0.00     0.00   0.00   0.22     0.00   0.00  -0.06
     6   1    -0.16  -0.07   0.00     0.00   0.00   0.49     0.00   0.00  -0.28
     7   1     0.08  -0.25   0.00     0.00   0.00  -0.40     0.00   0.00  -0.34
     8   1     0.16   0.07   0.00     0.00   0.00   0.49     0.00   0.00  -0.28
     9   6     0.00   0.24   0.00     0.00   0.00   0.00     0.00   0.00   0.07
    10   6    -0.08   0.20   0.00     0.00   0.00   0.00     0.00   0.00  -0.03
    11   1    -0.08   0.15   0.00     0.00   0.00  -0.05     0.00   0.00   0.24
    12   1    -0.02   0.36   0.00     0.00   0.00   0.03     0.00   0.00  -0.20
    13   1    -0.14   0.22   0.00     0.00   0.00   0.05     0.00   0.00  -0.38
    14   6     0.00  -0.24   0.00     0.00   0.00   0.00     0.00   0.00   0.07
    15   1     0.02  -0.36   0.00     0.00   0.00   0.03     0.00   0.00  -0.20
    16   6     0.08  -0.20   0.00     0.00   0.00   0.00     0.00   0.00  -0.03
    17   1     0.08  -0.15   0.00     0.00   0.00  -0.05     0.00   0.00   0.24
    18   1     0.14  -0.22   0.00     0.00   0.00   0.05     0.00   0.00  -0.38
    19   6     0.00   0.05   0.00     0.00   0.00  -0.21     0.00   0.00  -0.09
    20   1    -0.08   0.25   0.00     0.00   0.00  -0.40     0.00   0.00  -0.34
                     10                     11                     12
                     BU                     AG                     BG
 Frequencies --    485.8775               577.9705               656.1727
 Red. masses --      3.2335                 2.8257                 2.0770
 Frc consts  --      0.4498                 0.5561                 0.5269
 IR Inten    --      1.8992                 0.0000                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.06   0.00    -0.06   0.12   0.00     0.00   0.00   0.04
     2   6    -0.07   0.10   0.00    -0.02  -0.02   0.00     0.00   0.00  -0.11
     3   6    -0.07   0.09   0.00     0.13  -0.07   0.00     0.00   0.00   0.12
     4   6    -0.04   0.06   0.00     0.06  -0.12   0.00     0.00   0.00  -0.04
     5   6    -0.07   0.10   0.00     0.02   0.02   0.00     0.00   0.00   0.11
     6   1    -0.08   0.10   0.00    -0.16  -0.18   0.00     0.00   0.00  -0.19
     7   1    -0.08   0.10   0.00     0.14  -0.09   0.00     0.00   0.00   0.16
     8   1    -0.08   0.10   0.00     0.16   0.18   0.00     0.00   0.00   0.19
     9   6     0.17  -0.03   0.00    -0.17  -0.09   0.00     0.00   0.00  -0.14
    10   6     0.03  -0.19   0.00    -0.02   0.06   0.00     0.00   0.00   0.02
    11   1     0.07  -0.50   0.00    -0.07   0.43   0.00     0.00   0.00  -0.30
    12   1     0.18  -0.06   0.00    -0.18  -0.04   0.00     0.00   0.00   0.19
    13   1    -0.26  -0.09   0.00     0.32  -0.05   0.00     0.00   0.00   0.51
    14   6     0.17  -0.03   0.00     0.17   0.09   0.00     0.00   0.00   0.14
    15   1     0.18  -0.06   0.00     0.18   0.04   0.00     0.00   0.00  -0.19
    16   6     0.03  -0.19   0.00     0.02  -0.06   0.00     0.00   0.00  -0.02
    17   1     0.07  -0.50   0.00     0.07  -0.43   0.00     0.00   0.00   0.30
    18   1    -0.26  -0.09   0.00    -0.32   0.05   0.00     0.00   0.00  -0.51
    19   6    -0.07   0.09   0.00    -0.13   0.07   0.00     0.00   0.00  -0.12
    20   1    -0.08   0.10   0.00    -0.14   0.09   0.00     0.00   0.00  -0.16
                     13                     14                     15
                     AG                     AU                     BU
 Frequencies --    673.2590               706.4111               734.7939
 Red. masses --      6.9116                 1.4914                 3.1874
 Frc consts  --      1.8458                 0.4385                 1.0140
 IR Inten    --      0.0000                 0.4263                 4.3206
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11   0.00   0.00     0.00   0.00  -0.09     0.00  -0.02   0.00
     2   6    -0.16   0.33   0.00     0.00   0.00  -0.02     0.03   0.13   0.00
     3   6     0.24   0.25   0.00     0.00   0.00  -0.02     0.07   0.13   0.00
     4   6     0.11   0.00   0.00     0.00   0.00  -0.09     0.00  -0.02   0.00
     5   6     0.16  -0.33   0.00     0.00   0.00  -0.02     0.03   0.13   0.00
     6   1    -0.22   0.25   0.00     0.00   0.00   0.31     0.09   0.20   0.00
     7   1     0.28   0.14   0.00     0.00   0.00   0.31     0.04   0.22   0.00
     8   1     0.22  -0.25   0.00     0.00   0.00   0.31     0.09   0.20   0.00
     9   6     0.05   0.01   0.00     0.00   0.00   0.12    -0.13  -0.18   0.00
    10   6     0.04  -0.02   0.00     0.00   0.00  -0.02     0.01  -0.09   0.00
    11   1     0.05  -0.12   0.00     0.00   0.00   0.25    -0.04   0.27   0.00
    12   1     0.06   0.00   0.00     0.00   0.00  -0.18    -0.14  -0.18   0.00
    13   1    -0.04   0.00   0.00     0.00   0.00  -0.44     0.36  -0.21   0.00
    14   6    -0.05  -0.01   0.00     0.00   0.00   0.12    -0.13  -0.18   0.00
    15   1    -0.06   0.00   0.00     0.00   0.00  -0.18    -0.14  -0.18   0.00
    16   6    -0.04   0.02   0.00     0.00   0.00  -0.02     0.01  -0.09   0.00
    17   1    -0.05   0.12   0.00     0.00   0.00   0.25    -0.04   0.27   0.00
    18   1     0.04   0.00   0.00     0.00   0.00  -0.44     0.36  -0.21   0.00
    19   6    -0.24  -0.25   0.00     0.00   0.00  -0.02     0.07   0.13   0.00
    20   1    -0.28  -0.14   0.00     0.00   0.00   0.31     0.04   0.22   0.00
                     16                     17                     18
                     BG                     AG                     BG
 Frequencies --    810.1866               862.6787               895.7477
 Red. masses --      3.3380                 4.4468                 1.2562
 Frc consts  --      1.2910                 1.9498                 0.5939
 IR Inten    --      0.0000                 0.0000                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.26     0.02   0.08   0.00     0.00   0.00   0.00
     2   6     0.00   0.00  -0.11     0.25  -0.08   0.00     0.00   0.00   0.08
     3   6     0.00   0.00   0.11     0.25   0.00   0.00     0.00   0.00   0.07
     4   6     0.00   0.00  -0.26    -0.02  -0.08   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.11    -0.25   0.08   0.00     0.00   0.00  -0.08
     6   1     0.00   0.00  -0.28     0.15  -0.21   0.00     0.00   0.00  -0.50
     7   1     0.00   0.00   0.29     0.19   0.20   0.00     0.00   0.00  -0.49
     8   1     0.00   0.00   0.28    -0.15   0.21   0.00     0.00   0.00   0.50
     9   6     0.00   0.00   0.12     0.08   0.11   0.00     0.00   0.00   0.00
    10   6     0.00   0.00  -0.01     0.00   0.08   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.21     0.04  -0.21   0.00     0.00   0.00   0.01
    12   1     0.00   0.00  -0.16     0.09   0.11   0.00     0.00   0.00   0.00
    13   1     0.00   0.00  -0.41    -0.31   0.18   0.00     0.00   0.00  -0.02
    14   6     0.00   0.00  -0.12    -0.08  -0.11   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.16    -0.09  -0.11   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.01     0.00  -0.08   0.00     0.00   0.00   0.00
    17   1     0.00   0.00  -0.21    -0.04   0.21   0.00     0.00   0.00  -0.01
    18   1     0.00   0.00   0.41     0.31  -0.18   0.00     0.00   0.00   0.02
    19   6     0.00   0.00  -0.11    -0.25   0.00   0.00     0.00   0.00  -0.07
    20   1     0.00   0.00  -0.29    -0.19  -0.20   0.00     0.00   0.00   0.49
                     19                     20                     21
                     AU                     BG                     AU
 Frequencies --    897.5569               980.2308               980.3381
 Red. masses --      1.6929                 1.3647                 1.3674
 Frc consts  --      0.8035                 0.7726                 0.7743
 IR Inten    --     26.4057                 0.0000                36.1943
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.12     0.00   0.00   0.00     0.00   0.00   0.01
     2   6     0.00   0.00  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.12     0.00   0.00   0.00     0.00   0.00   0.01
     5   6     0.00   0.00  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.47     0.00   0.00  -0.01     0.00   0.00   0.02
     7   1     0.00   0.00   0.46     0.00   0.00   0.00     0.00   0.00  -0.01
     8   1     0.00   0.00   0.47     0.00   0.00   0.01     0.00   0.00   0.02
     9   6     0.00   0.00  -0.06     0.00   0.00   0.04     0.00   0.00  -0.04
    10   6     0.00   0.00   0.00     0.00   0.00  -0.12     0.00   0.00   0.12
    11   1     0.00   0.00  -0.07     0.00   0.00   0.50     0.00   0.00  -0.50
    12   1     0.00   0.00   0.04     0.00   0.00  -0.02     0.00   0.00   0.02
    13   1     0.00   0.00   0.19     0.00   0.00   0.49     0.00   0.00  -0.49
    14   6     0.00   0.00  -0.06     0.00   0.00  -0.04     0.00   0.00  -0.04
    15   1     0.00   0.00   0.04     0.00   0.00   0.02     0.00   0.00   0.02
    16   6     0.00   0.00   0.00     0.00   0.00   0.12     0.00   0.00   0.12
    17   1     0.00   0.00  -0.07     0.00   0.00  -0.50     0.00   0.00  -0.50
    18   1     0.00   0.00   0.19     0.00   0.00  -0.49     0.00   0.00  -0.49
    19   6     0.00   0.00  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.46     0.00   0.00   0.00     0.00   0.00  -0.01
                     22                     23                     24
                     BG                     AU                     BU
 Frequencies --   1020.0258              1038.5285              1073.5742
 Red. masses --      1.2577                 1.3322                 2.9253
 Frc consts  --      0.7710                 0.8465                 1.9865
 IR Inten    --      0.0000                 0.0147                 0.5989
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.02     0.00   0.00   0.00    -0.02  -0.05   0.00
     2   6     0.00   0.00   0.07     0.00   0.00  -0.09    -0.18   0.06   0.00
     3   6     0.00   0.00  -0.07     0.00   0.00   0.09     0.21   0.00   0.00
     4   6     0.00   0.00   0.02     0.00   0.00   0.00    -0.02  -0.05   0.00
     5   6     0.00   0.00  -0.07     0.00   0.00  -0.09    -0.18   0.06   0.00
     6   1     0.00   0.00  -0.48     0.00   0.00   0.48    -0.41  -0.19   0.00
     7   1     0.00   0.00   0.50     0.00   0.00  -0.50     0.31  -0.27   0.00
     8   1     0.00   0.00   0.48     0.00   0.00   0.48    -0.41  -0.19   0.00
     9   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.03   0.00
    11   1     0.00   0.00  -0.03     0.00   0.00   0.02     0.03  -0.11   0.00
    12   1     0.00   0.00  -0.02     0.00   0.00   0.00     0.00  -0.05   0.00
    13   1     0.00   0.00   0.03     0.00   0.00   0.01    -0.13   0.08   0.00
    14   6     0.00   0.00   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    15   1     0.00   0.00   0.02     0.00   0.00   0.00     0.00  -0.05   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.03   0.00
    17   1     0.00   0.00   0.03     0.00   0.00   0.02     0.03  -0.11   0.00
    18   1     0.00   0.00  -0.03     0.00   0.00   0.01    -0.13   0.08   0.00
    19   6     0.00   0.00   0.07     0.00   0.00   0.09     0.21   0.00   0.00
    20   1     0.00   0.00  -0.50     0.00   0.00  -0.50     0.31  -0.27   0.00
                     25                     26                     27
                     BU                     AU                     BG
 Frequencies --   1100.4003              1105.4118              1105.5657
 Red. masses --      1.4467                 1.0901                 1.0915
 Frc consts  --      1.0321                 0.7848                 0.7860
 IR Inten    --      8.9115                13.3291                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.06   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.02  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.06   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.06   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.08   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.02
     7   1     0.04  -0.22   0.00     0.00   0.00   0.01     0.00   0.00  -0.03
     8   1    -0.08   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.02
     9   6     0.06   0.03   0.00     0.00   0.00  -0.06     0.00   0.00   0.06
    10   6    -0.05  -0.07   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.10   0.35   0.00     0.00   0.00   0.33     0.00   0.00  -0.33
    12   1    -0.01   0.35   0.00     0.00   0.00   0.58     0.00   0.00  -0.58
    13   1     0.36  -0.20   0.00     0.00   0.00  -0.24     0.00   0.00   0.24
    14   6     0.06   0.03   0.00     0.00   0.00  -0.06     0.00   0.00  -0.06
    15   1    -0.01   0.35   0.00     0.00   0.00   0.58     0.00   0.00   0.58
    16   6    -0.05  -0.07   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.10   0.35   0.00     0.00   0.00   0.33     0.00   0.00   0.33
    18   1     0.36  -0.20   0.00     0.00   0.00  -0.24     0.00   0.00  -0.24
    19   6    -0.02  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.04  -0.22   0.00     0.00   0.00   0.01     0.00   0.00   0.03
                     28                     29                     30
                     AG                     BU                     AG
 Frequencies --   1109.0730              1205.8918              1263.8740
 Red. masses --      1.5057                 1.3536                 1.2451
 Frc consts  --      1.0912                 1.1597                 1.1719
 IR Inten    --      0.0000                 1.5218                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.06   0.00     0.03  -0.05   0.00     0.00   0.08   0.00
     2   6     0.05  -0.02   0.00    -0.02   0.08   0.00    -0.04  -0.01   0.00
     3   6     0.03   0.03   0.00    -0.03  -0.05   0.00    -0.04   0.03   0.00
     4   6     0.02   0.06   0.00     0.03  -0.05   0.00     0.00  -0.08   0.00
     5   6    -0.05   0.02   0.00    -0.02   0.08   0.00     0.04   0.01   0.00
     6   1     0.10   0.03   0.00     0.29   0.46   0.00    -0.30  -0.32   0.00
     7   1     0.02   0.07   0.00     0.07  -0.39   0.00    -0.20   0.48   0.00
     8   1    -0.10  -0.03   0.00     0.29   0.46   0.00     0.30   0.32   0.00
     9   6     0.05   0.03   0.00    -0.01  -0.01   0.00     0.03   0.02   0.00
    10   6    -0.04  -0.09   0.00     0.00   0.02   0.00    -0.01   0.00   0.00
    11   1    -0.10   0.35   0.00     0.01  -0.05   0.00    -0.02   0.06   0.00
    12   1    -0.01   0.34   0.00     0.00  -0.03   0.00     0.01   0.13   0.00
    13   1     0.40  -0.23   0.00    -0.12   0.07   0.00    -0.01   0.00   0.00
    14   6    -0.05  -0.03   0.00    -0.01  -0.01   0.00    -0.03  -0.02   0.00
    15   1     0.01  -0.34   0.00     0.00  -0.03   0.00    -0.01  -0.13   0.00
    16   6     0.04   0.09   0.00     0.00   0.02   0.00     0.01   0.00   0.00
    17   1     0.10  -0.35   0.00     0.01  -0.05   0.00     0.02  -0.06   0.00
    18   1    -0.40   0.23   0.00    -0.12   0.07   0.00     0.01   0.00   0.00
    19   6    -0.03  -0.03   0.00    -0.03  -0.05   0.00     0.04  -0.03   0.00
    20   1    -0.02  -0.07   0.00     0.07  -0.39   0.00     0.20  -0.48   0.00
                     31                     32                     33
                     BU                     AG                     BU
 Frequencies --   1285.0559              1296.0504              1351.5508
 Red. masses --      2.3417                 2.8069                 5.1832
 Frc consts  --      2.2784                 2.7779                 5.5784
 IR Inten    --      0.1041                 0.0000                 9.4400
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.20   0.00     0.00   0.21   0.00     0.28   0.08   0.00
     2   6     0.09   0.03   0.00     0.01   0.12   0.00    -0.11  -0.15   0.00
     3   6     0.00  -0.07   0.00    -0.06  -0.09   0.00    -0.12   0.19   0.00
     4   6    -0.06   0.20   0.00     0.00  -0.21   0.00     0.28   0.08   0.00
     5   6     0.09   0.03   0.00    -0.01  -0.12   0.00    -0.11  -0.15   0.00
     6   1    -0.10  -0.19   0.00     0.22   0.40   0.00    -0.10  -0.13   0.00
     7   1     0.15  -0.50   0.00    -0.05  -0.20   0.00     0.08  -0.38   0.00
     8   1    -0.10  -0.19   0.00    -0.22  -0.40   0.00    -0.10  -0.13   0.00
     9   6    -0.04  -0.02   0.00     0.08   0.05   0.00    -0.11  -0.07   0.00
    10   6     0.00  -0.03   0.00    -0.03   0.03   0.00     0.06   0.02   0.00
    11   1     0.01  -0.06   0.00    -0.05   0.15   0.00     0.11  -0.28   0.00
    12   1     0.01  -0.33   0.00     0.02   0.38   0.00    -0.12  -0.10   0.00
    13   1     0.09  -0.07   0.00    -0.01   0.03   0.00    -0.10   0.07   0.00
    14   6    -0.04  -0.02   0.00    -0.08  -0.05   0.00    -0.11  -0.07   0.00
    15   1     0.01  -0.33   0.00    -0.02  -0.38   0.00    -0.12  -0.10   0.00
    16   6     0.00  -0.03   0.00     0.03  -0.03   0.00     0.06   0.02   0.00
    17   1     0.01  -0.06   0.00     0.05  -0.15   0.00     0.11  -0.28   0.00
    18   1     0.09  -0.07   0.00     0.01  -0.03   0.00    -0.10   0.07   0.00
    19   6     0.00  -0.07   0.00     0.06   0.09   0.00    -0.12   0.19   0.00
    20   1     0.15  -0.50   0.00     0.05   0.20   0.00     0.08  -0.38   0.00
                     34                     35                     36
                     AG                     BU                     AG
 Frequencies --   1399.3806              1419.3439              1425.9357
 Red. masses --      1.4252                 1.3402                 1.2527
 Frc consts  --      1.6444                 1.5907                 1.5008
 IR Inten    --      0.0000                 8.2409                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09  -0.01   0.00    -0.03   0.01   0.00    -0.06   0.00   0.00
     2   6    -0.01  -0.04   0.00     0.02   0.03   0.00    -0.02  -0.02   0.00
     3   6     0.01  -0.01   0.00     0.00  -0.03   0.00     0.01  -0.02   0.00
     4   6     0.09   0.01   0.00    -0.03   0.01   0.00     0.06   0.00   0.00
     5   6     0.01   0.04   0.00     0.02   0.03   0.00     0.02   0.02   0.00
     6   1     0.27   0.28   0.00    -0.03  -0.03   0.00     0.19   0.22   0.00
     7   1    -0.13   0.37   0.00    -0.02   0.01   0.00    -0.09   0.28   0.00
     8   1    -0.27  -0.28   0.00    -0.03  -0.03   0.00    -0.19  -0.22   0.00
     9   6    -0.07  -0.03   0.00    -0.07  -0.01   0.00     0.05   0.00   0.00
    10   6     0.06   0.01   0.00     0.08  -0.01   0.00    -0.06   0.02   0.00
    11   1     0.10  -0.24   0.00     0.13  -0.31   0.00    -0.10   0.22   0.00
    12   1    -0.14   0.30   0.00    -0.20   0.57   0.00     0.15  -0.48   0.00
    13   1    -0.01   0.03   0.00     0.04  -0.01   0.00    -0.04   0.02   0.00
    14   6     0.07   0.03   0.00    -0.07  -0.01   0.00    -0.05   0.00   0.00
    15   1     0.14  -0.30   0.00    -0.20   0.57   0.00    -0.15   0.48   0.00
    16   6    -0.06  -0.01   0.00     0.08  -0.01   0.00     0.06  -0.02   0.00
    17   1    -0.10   0.24   0.00     0.13  -0.31   0.00     0.10  -0.22   0.00
    18   1     0.01  -0.03   0.00     0.04  -0.01   0.00     0.04  -0.02   0.00
    19   6    -0.01   0.01   0.00     0.00  -0.03   0.00    -0.01   0.02   0.00
    20   1     0.13  -0.37   0.00    -0.02   0.01   0.00     0.09  -0.28   0.00
                     37                     38                     39
                     BU                     AG                     BU
 Frequencies --   1515.4284              1564.9373              1574.6574
 Red. masses --      2.5348                 1.3007                 1.2986
 Frc consts  --      3.4298                 1.8768                 1.8971
 IR Inten    --     18.8669                 0.0000                 0.5217
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.13  -0.01   0.00     0.02   0.03   0.00    -0.04   0.02   0.00
     2   6     0.02   0.16   0.00    -0.02   0.00   0.00     0.02  -0.03   0.00
     3   6    -0.07  -0.12   0.00     0.01  -0.03   0.00     0.00   0.04   0.00
     4   6     0.13  -0.01   0.00    -0.02  -0.03   0.00    -0.04   0.02   0.00
     5   6     0.02   0.16   0.00     0.02   0.00   0.00     0.02  -0.03   0.00
     6   1    -0.40  -0.30   0.00     0.00   0.03   0.00     0.02  -0.04   0.00
     7   1    -0.22   0.23   0.00    -0.01   0.05   0.00     0.07  -0.14   0.00
     8   1    -0.40  -0.30   0.00     0.00  -0.03   0.00     0.02  -0.04   0.00
     9   6     0.00  -0.07   0.00    -0.03   0.10   0.00     0.03  -0.08   0.00
    10   6    -0.01   0.03   0.00    -0.02   0.00   0.00     0.03  -0.01   0.00
    11   1    -0.03   0.14   0.00     0.05  -0.41   0.00    -0.04   0.41   0.00
    12   1     0.00  -0.05   0.00     0.03  -0.20   0.00    -0.03   0.24   0.00
    13   1    -0.22   0.11   0.00     0.48  -0.18   0.00    -0.45   0.16   0.00
    14   6     0.00  -0.07   0.00     0.03  -0.10   0.00     0.03  -0.08   0.00
    15   1     0.00  -0.05   0.00    -0.03   0.20   0.00    -0.03   0.24   0.00
    16   6    -0.01   0.03   0.00     0.02   0.00   0.00     0.03  -0.01   0.00
    17   1    -0.03   0.14   0.00    -0.05   0.41   0.00    -0.04   0.41   0.00
    18   1    -0.22   0.11   0.00    -0.48   0.18   0.00    -0.45   0.16   0.00
    19   6    -0.07  -0.12   0.00    -0.01   0.03   0.00     0.00   0.04   0.00
    20   1    -0.22   0.23   0.00     0.01  -0.05   0.00     0.07  -0.14   0.00
                     40                     41                     42
                     BU                     AG                     AG
 Frequencies --   1641.3861              1691.5897              1739.8210
 Red. masses --      2.4906                 5.1069                 5.6028
 Frc consts  --      3.9535                 8.6099                 9.9923
 IR Inten    --     15.0523                 0.0000                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.16   0.00     0.30  -0.04   0.00     0.02   0.19   0.00
     2   6    -0.12  -0.06   0.00    -0.20  -0.05   0.00    -0.12  -0.26   0.00
     3   6     0.08  -0.12   0.00     0.16  -0.13   0.00    -0.03   0.29   0.00
     4   6     0.05   0.16   0.00    -0.30   0.04   0.00    -0.02  -0.19   0.00
     5   6    -0.12  -0.06   0.00     0.20   0.05   0.00     0.12   0.26   0.00
     6   1     0.23   0.37   0.00     0.08   0.32   0.00     0.30   0.21   0.00
     7   1    -0.11   0.45   0.00     0.04   0.30   0.00     0.20  -0.32   0.00
     8   1     0.23   0.37   0.00    -0.08  -0.32   0.00    -0.30  -0.21   0.00
     9   6    -0.02  -0.03   0.00     0.01   0.03   0.00    -0.01   0.06   0.00
    10   6     0.02  -0.02   0.00     0.04  -0.06   0.00     0.02  -0.03   0.00
    11   1     0.01   0.09   0.00     0.00   0.23   0.00     0.01   0.07   0.00
    12   1    -0.03  -0.03   0.00    -0.03   0.17   0.00     0.01  -0.06   0.00
    13   1    -0.13   0.03   0.00    -0.18   0.01   0.00    -0.04  -0.01   0.00
    14   6    -0.02  -0.03   0.00    -0.01  -0.03   0.00     0.01  -0.06   0.00
    15   1    -0.03  -0.03   0.00     0.03  -0.17   0.00    -0.01   0.06   0.00
    16   6     0.02  -0.02   0.00    -0.04   0.06   0.00    -0.02   0.03   0.00
    17   1     0.01   0.09   0.00     0.00  -0.23   0.00    -0.01  -0.07   0.00
    18   1    -0.13   0.03   0.00     0.18  -0.01   0.00     0.04   0.01   0.00
    19   6     0.08  -0.12   0.00    -0.16   0.13   0.00     0.03  -0.29   0.00
    20   1    -0.11   0.45   0.00    -0.04  -0.30   0.00    -0.20   0.32   0.00
                     43                     44                     45
                     AG                     BU                     BU
 Frequencies --   1814.1806              1815.0418              3397.7981
 Red. masses --      3.9927                 3.9551                 1.0629
 Frc consts  --      7.7425                 7.6768                 7.2301
 IR Inten    --      0.0000                 1.4854                98.3705
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.02   0.00     0.03  -0.05   0.00     0.00   0.00   0.00
     2   6    -0.05  -0.04   0.00     0.00   0.02   0.00     0.00   0.00   0.00
     3   6     0.02   0.04   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
     4   6    -0.06   0.02   0.00     0.03  -0.05   0.00     0.00   0.00   0.00
     5   6     0.05   0.04   0.00     0.00   0.02   0.00     0.00   0.00   0.00
     6   1     0.02   0.03   0.00    -0.06  -0.04   0.00    -0.01   0.01   0.00
     7   1     0.04  -0.01   0.00    -0.02   0.01   0.00     0.01   0.00   0.00
     8   1    -0.02  -0.03   0.00    -0.06  -0.04   0.00    -0.01   0.01   0.00
     9   6     0.14  -0.22   0.00    -0.14   0.23   0.00    -0.01  -0.01   0.00
    10   6    -0.15   0.19   0.00     0.15  -0.19   0.00    -0.03   0.04   0.00
    11   1    -0.11  -0.38   0.00     0.11   0.39   0.00     0.47   0.07   0.00
    12   1     0.07   0.28   0.00    -0.07  -0.27   0.00     0.17   0.03   0.00
    13   1     0.34   0.06   0.00    -0.34  -0.07   0.00    -0.16  -0.46   0.00
    14   6    -0.14   0.22   0.00    -0.14   0.23   0.00    -0.01  -0.01   0.00
    15   1    -0.07  -0.28   0.00    -0.07  -0.27   0.00     0.17   0.03   0.00
    16   6     0.15  -0.19   0.00     0.15  -0.19   0.00    -0.03   0.04   0.00
    17   1     0.11   0.38   0.00     0.11   0.39   0.00     0.47   0.07   0.00
    18   1    -0.34  -0.06   0.00    -0.34  -0.07   0.00    -0.16  -0.46   0.00
    19   6    -0.02  -0.04   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    20   1    -0.04   0.01   0.00    -0.02   0.01   0.00     0.01   0.00   0.00
                     46                     47                     48
                     AG                     BU                     AG
 Frequencies --   3398.5149              3439.0187              3439.0647
 Red. masses --      1.0629                 1.0978                 1.0978
 Frc consts  --      7.2328                 7.6495                 7.6498
 IR Inten    --      0.0000                 4.3484                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.01   0.01   0.00    -0.01   0.00   0.00     0.01  -0.01   0.00
     7   1     0.00   0.00   0.00     0.03   0.01   0.00    -0.03  -0.01   0.00
     8   1     0.01  -0.01   0.00    -0.01   0.00   0.00    -0.01   0.01   0.00
     9   6     0.01   0.01   0.00    -0.06  -0.01   0.00     0.06   0.01   0.00
    10   6     0.03  -0.04   0.00     0.01  -0.01   0.00    -0.01   0.01   0.00
    11   1    -0.47  -0.07   0.00    -0.15  -0.02   0.00     0.15   0.02   0.00
    12   1    -0.17  -0.03   0.00     0.67   0.14   0.00    -0.67  -0.14   0.00
    13   1     0.16   0.46   0.00     0.03   0.09   0.00    -0.03  -0.09   0.00
    14   6    -0.01  -0.01   0.00    -0.06  -0.01   0.00    -0.06  -0.01   0.00
    15   1     0.17   0.03   0.00     0.67   0.14   0.00     0.67   0.14   0.00
    16   6    -0.03   0.04   0.00     0.01  -0.01   0.00     0.01  -0.01   0.00
    17   1     0.47   0.07   0.00    -0.15  -0.02   0.00    -0.15  -0.02   0.00
    18   1    -0.16  -0.46   0.00     0.03   0.09   0.00     0.03   0.09   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.03   0.01   0.00     0.03   0.01   0.00
                     49                     50                     51
                     BU                     AG                     BU
 Frequencies --   3448.4052              3451.9231              3468.3998
 Red. masses --      1.0917                 1.0916                 1.0985
 Frc consts  --      7.6487                 7.6636                 7.7862
 IR Inten    --      0.7998                 0.0000                 5.8530
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.02   0.02   0.00     0.02  -0.02   0.00    -0.04   0.04   0.00
     3   6     0.05   0.02   0.00    -0.05  -0.02   0.00    -0.03  -0.01   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.02   0.02   0.00    -0.02   0.02   0.00    -0.04   0.04   0.00
     6   1     0.26  -0.22   0.00    -0.26   0.22   0.00     0.47  -0.40   0.00
     7   1    -0.58  -0.20   0.00     0.58   0.20   0.00     0.32   0.11   0.00
     8   1     0.26  -0.22   0.00     0.26  -0.22   0.00     0.47  -0.40   0.00
     9   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    12   1     0.03   0.00   0.00    -0.03  -0.01   0.00     0.00   0.00   0.00
    13   1     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    14   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.03   0.00   0.00     0.03   0.01   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   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    18   1     0.00  -0.01   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
    19   6     0.05   0.02   0.00     0.05   0.02   0.00    -0.03  -0.01   0.00
    20   1    -0.58  -0.20   0.00    -0.58  -0.20   0.00     0.32   0.11   0.00
                     52                     53                     54
                     AG                     BU                     AG
 Frequencies --   3471.3471              3549.6914              3549.7032
 Red. masses --      1.0995                 1.1182                 1.1182
 Frc consts  --      7.8060                 8.3016                 8.3016
 IR Inten    --      0.0000                 0.0050                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.04   0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.03  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.04  -0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.47  -0.40   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     7   1     0.32   0.11   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.47   0.40   0.00     0.00   0.00   0.00     0.01   0.00   0.00
     9   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00    -0.05  -0.05   0.00    -0.05  -0.05   0.00
    11   1     0.00   0.00   0.00     0.49   0.07   0.00     0.49   0.07   0.00
    12   1    -0.01   0.00   0.00     0.04   0.01   0.00     0.04   0.01   0.00
    13   1     0.00   0.01   0.00     0.16   0.47   0.00     0.16   0.47   0.00
    14   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.01   0.00   0.00     0.04   0.01   0.00    -0.04  -0.01   0.00
    16   6     0.00   0.00   0.00    -0.05  -0.05   0.00     0.05   0.05   0.00
    17   1     0.00   0.00   0.00     0.49   0.07   0.00    -0.49  -0.07   0.00
    18   1     0.00  -0.01   0.00     0.16   0.47   0.00    -0.16  -0.47   0.00
    19   6     0.03   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1    -0.32  -0.11   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  6 and mass  12.00000
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  1 and mass   1.00783
 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  6 and mass  12.00000
 Atom    10 has atomic number  6 and mass  12.00000
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  6 and mass  12.00000
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  6 and mass  12.00000
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  6 and mass  12.00000
 Atom    20 has atomic number  1 and mass   1.00783
 Molecular mass:   130.07825 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   390.088612634.890833024.97945
           X            0.02413   0.99971   0.00000
           Y            0.99971  -0.02413   0.00000
           Z            0.00000   0.00000   1.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  2.
 Rotational temperatures (Kelvin)      0.22204     0.03287     0.02863
 Rotational constants (GHZ):           4.62649     0.68494     0.59661
 Zero-point vibrational energy     465080.1 (Joules/Mol)
                                  111.15681 (Kcal/Mol)
 Warning -- explicit consideration of  11 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     75.95   120.77   213.17   257.07   378.17
          (Kelvin)            428.46   586.15   610.69   672.62   699.07
                              831.57   944.08   968.67  1016.37  1057.20
                             1165.68  1241.20  1288.78  1291.38  1410.33
                             1410.49  1467.59  1494.21  1544.63  1583.23
                             1590.44  1590.66  1595.71  1735.01  1818.43
                             1848.91  1864.73  1944.58  2013.39  2042.12
                             2051.60  2180.36  2251.59  2265.58  2361.59
                             2433.82  2503.21  2610.20  2611.44  4888.67
                             4889.70  4947.97  4948.04  4961.48  4966.54
                             4990.25  4994.49  5107.21  5107.22
 
 Zero-point correction=                           0.177140 (Hartree/Particle)
 Thermal correction to Energy=                    0.186032
 Thermal correction to Enthalpy=                  0.186976
 Thermal correction to Gibbs Free Energy=         0.143335
 Sum of electronic and zero-point Energies=           -382.131127
 Sum of electronic and thermal Energies=              -382.122235
 Sum of electronic and thermal Enthalpies=            -382.121290
 Sum of electronic and thermal Free Energies=         -382.164931
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  116.737             33.566             91.850
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.502
 Rotational               0.889              2.981             28.143
 Vibrational            114.959             27.605             23.205
 Vibration     1          0.596              1.976              4.710
 Vibration     2          0.601              1.960              3.797
 Vibration     3          0.618              1.905              2.696
 Vibration     4          0.629              1.869              2.342
 Vibration     5          0.670              1.741              1.643
 Vibration     6          0.691              1.678              1.429
 Vibration     7          0.772              1.454              0.936
 Vibration     8          0.786              1.417              0.877
 Vibration     9          0.825              1.322              0.745
 Vibration    10          0.842              1.281              0.694
 Vibration    11          0.934              1.079              0.489
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.117612D-65        -65.929550       -151.808398
 Total V=0       0.353887D+16         15.548865         35.802584
 Vib (Bot)       0.639069D-79        -79.194452       -182.351965
 Vib (Bot)    1  0.391499D+01          0.592731          1.364814
 Vib (Bot)    2  0.245201D+01          0.389522          0.896907
 Vib (Bot)    3  0.136933D+01          0.136507          0.314319
 Vib (Bot)    4  0.112464D+01          0.051013          0.117462
 Vib (Bot)    5  0.737938D+00         -0.131980         -0.303896
 Vib (Bot)    6  0.639401D+00         -0.194227         -0.447224
 Vib (Bot)    7  0.435123D+00         -0.361388         -0.832127
 Vib (Bot)    8  0.412275D+00         -0.384813         -0.886064
 Vib (Bot)    9  0.361569D+00         -0.441809         -1.017303
 Vib (Bot)   10  0.342476D+00         -0.465370         -1.071554
 Vib (Bot)   11  0.264186D+00         -0.578090         -1.331101
 Vib (V=0)       0.192292D+03          2.283962          5.259016
 Vib (V=0)    1  0.444679D+01          0.648047          1.492183
 Vib (V=0)    2  0.300247D+01          0.477478          1.099434
 Vib (V=0)    3  0.195776D+01          0.291759          0.671799
 Vib (V=0)    4  0.173078D+01          0.238241          0.548571
 Vib (V=0)    5  0.139138D+01          0.143445          0.330293
 Vib (V=0)    6  0.131169D+01          0.117830          0.271313
 Vib (V=0)    7  0.116282D+01          0.065513          0.150849
 Vib (V=0)    8  0.114805D+01          0.059961          0.138066
 Vib (V=0)    9  0.111703D+01          0.048067          0.110678
 Vib (V=0)   10  0.110604D+01          0.043773          0.100790
 Vib (V=0)   11  0.106550D+01          0.027555          0.063448
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.583126D+08          7.765762         17.881328
 Rotational      0.315603D+06          5.499141         12.662239
 
                                                         Title Card Required
                                                             IR Spectrum
 
   333333333                                                       11 1 1 1 111 111 111111111111                                     
   544444433                                                       88 7 6 6 555 443 32222111100099 88 8 8 7766  5  4444   22  11     
   576543399                                                       11 4 9 4 761 219 59860000073288 99 6 1 3075  7  8620   96  74 8 5 
   018289998                                                       54 0 2 1 555 699 26546965049000 86 3 0 5636  8  6747   83  98 4 3 
 
     X X X X                                                       X      X X X  X  X X X  XXX  X  X      XX       XXX        XX     
           X                                                              X   X  X  X      XX   X  X                                 
           X                                                              X   X            X    X  X                                 
           X                                                                  X                 X  X                                 
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           X                                                                                    X                                    
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           X                                                                                                                         
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000020022    0.000000000   -0.000045669
      2        6          -0.000034216    0.000000000    0.000010847
      3        6           0.000018216    0.000000000   -0.000002577
      4        6           0.000020022    0.000000000    0.000045669
      5        6           0.000034216    0.000000000   -0.000010847
      6        1           0.000001272    0.000000000   -0.000004795
      7        1          -0.000007806    0.000000000    0.000003777
      8        1          -0.000001272    0.000000000    0.000004795
      9        6          -0.000036938    0.000000000   -0.000041406
     10        6           0.000011578    0.000000000   -0.000002821
     11        1           0.000008953    0.000000000    0.000013294
     12        1          -0.000002822    0.000000000    0.000008538
     13        1          -0.000004745    0.000000000    0.000007167
     14        6           0.000036938    0.000000000    0.000041406
     15        1           0.000002822    0.000000000   -0.000008538
     16        6          -0.000011578    0.000000000    0.000002821
     17        1          -0.000008953    0.000000000   -0.000013294
     18        1           0.000004745    0.000000000   -0.000007167
     19        6          -0.000018216    0.000000000    0.000002577
     20        1           0.000007806    0.000000000   -0.000003777
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000045669 RMS     0.000016172
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Aug  7 13:45:49 2015, MaxMem=   117964800 cpu:         0.0
 (Enter /home/wykes/software/g09_D01/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000035445 RMS     0.000010160
 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 ---    0.00236   0.00246   0.01720   0.01858   0.02020
     Eigenvalues ---    0.02350   0.02453   0.02547   0.02574   0.02614
     Eigenvalues ---    0.02825   0.02854   0.02888   0.03554   0.03566
     Eigenvalues ---    0.04385   0.04388   0.12268   0.12296   0.12762
     Eigenvalues ---    0.12790   0.12991   0.13280   0.13572   0.14551
     Eigenvalues ---    0.15470   0.15479   0.18751   0.19663   0.20856
     Eigenvalues ---    0.21404   0.21706   0.22474   0.23747   0.30407
     Eigenvalues ---    0.36018   0.37600   0.41575   0.41598   0.41939
     Eigenvalues ---    0.41941   0.41952   0.41999   0.42282   0.42398
     Eigenvalues ---    0.43150   0.43216   0.46360   0.46553   0.50462
     Eigenvalues ---    0.50596   0.55784   0.70247   0.70289
 Angle between quadratic step and forces=  23.91 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00014588 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 7.28D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 6.79D-12 for atom     7.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68559   0.00001   0.00000   0.00003   0.00003   2.68562
    R2        2.83007  -0.00003   0.00000  -0.00012  -0.00012   2.82995
    R3        2.68804   0.00001   0.00000   0.00001   0.00001   2.68805
    R4        2.64972   0.00002   0.00000   0.00004   0.00004   2.64976
    R5        2.07420   0.00000   0.00000  -0.00001  -0.00001   2.07419
    R6        2.68804   0.00001   0.00000   0.00001   0.00001   2.68805
    R7        2.07617   0.00000   0.00000   0.00001   0.00001   2.07618
    R8        2.68559   0.00001   0.00000   0.00003   0.00003   2.68562
    R9        2.83007  -0.00003   0.00000  -0.00012  -0.00012   2.82995
   R10        2.07420   0.00000   0.00000  -0.00001  -0.00001   2.07419
   R11        2.64972   0.00002   0.00000   0.00004   0.00004   2.64976
   R12        2.54030   0.00002   0.00000   0.00002   0.00002   2.54032
   R13        2.07947   0.00001   0.00000   0.00002   0.00002   2.07949
   R14        2.07112  -0.00001   0.00000  -0.00001  -0.00001   2.07111
   R15        2.07157   0.00000   0.00000   0.00000   0.00000   2.07157
   R16        2.07947   0.00001   0.00000   0.00002   0.00002   2.07949
   R17        2.54030   0.00002   0.00000   0.00002   0.00002   2.54032
   R18        2.07112  -0.00001   0.00000  -0.00001  -0.00001   2.07111
   R19        2.07157   0.00000   0.00000   0.00000   0.00000   2.07157
   R20        2.07617   0.00000   0.00000   0.00001   0.00001   2.07618
    A1        2.14744   0.00000   0.00000  -0.00004  -0.00004   2.14740
    A2        2.05581   0.00000   0.00000   0.00000   0.00000   2.05581
    A3        2.07994   0.00000   0.00000   0.00004   0.00004   2.07997
    A4        2.10935  -0.00001   0.00000  -0.00003  -0.00003   2.10932
    A5        2.09029   0.00000   0.00000   0.00000   0.00000   2.09029
    A6        2.08355   0.00000   0.00000   0.00003   0.00003   2.08357
    A7        2.11802   0.00001   0.00000   0.00003   0.00003   2.11805
    A8        2.08792  -0.00001   0.00000  -0.00005  -0.00005   2.08787
    A9        2.07725   0.00000   0.00000   0.00002   0.00002   2.07727
   A10        2.05581   0.00000   0.00000   0.00000   0.00000   2.05581
   A11        2.07994   0.00000   0.00000   0.00004   0.00004   2.07997
   A12        2.14744   0.00000   0.00000  -0.00004  -0.00004   2.14740
   A13        2.09029   0.00000   0.00000   0.00000   0.00000   2.09029
   A14        2.10935  -0.00001   0.00000  -0.00003  -0.00003   2.10932
   A15        2.08355   0.00000   0.00000   0.00003   0.00003   2.08357
   A16        2.20947   0.00004   0.00000   0.00019   0.00019   2.20966
   A17        1.99725  -0.00002   0.00000  -0.00006  -0.00006   1.99719
   A18        2.07647  -0.00002   0.00000  -0.00013  -0.00013   2.07634
   A19        2.14059   0.00002   0.00000   0.00013   0.00013   2.14072
   A20        2.11583  -0.00001   0.00000  -0.00010  -0.00010   2.11573
   A21        2.02676   0.00000   0.00000  -0.00003  -0.00003   2.02673
   A22        1.99725  -0.00002   0.00000  -0.00006  -0.00006   1.99719
   A23        2.20947   0.00004   0.00000   0.00019   0.00019   2.20966
   A24        2.07647  -0.00002   0.00000  -0.00013  -0.00013   2.07634
   A25        2.14059   0.00002   0.00000   0.00013   0.00013   2.14072
   A26        2.11583  -0.00001   0.00000  -0.00010  -0.00010   2.11573
   A27        2.02676   0.00000   0.00000  -0.00003  -0.00003   2.02673
   A28        2.11802   0.00001   0.00000   0.00003   0.00003   2.11805
   A29        2.07725   0.00000   0.00000   0.00002   0.00002   2.07727
   A30        2.08792  -0.00001   0.00000  -0.00005  -0.00005   2.08787
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D2        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    D3        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    D4        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D5        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D6        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    D7        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    D8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D9        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D10        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D11        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D12        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D13        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D14        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D15        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D16        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D17        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D18        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D19        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D20        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D21        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D22        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D23        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D24        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D25        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D26        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D27        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D28        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D29        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D30        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D31        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D32        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D33        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D34        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D35        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D36        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D37        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D38        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D39        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D40        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
         Item               Value     Threshold  Converged?
 Maximum Force            0.000035     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.000728     0.001800     YES
 RMS     Displacement     0.000146     0.001200     YES
 Predicted change in Energy=-2.077872D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4212         -DE/DX =    0.0                 !
 ! R2    R(1,14)                 1.4976         -DE/DX =    0.0                 !
 ! R3    R(1,19)                 1.4224         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.4022         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0976         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.4224         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.0987         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4212         -DE/DX =    0.0                 !
 ! R9    R(4,9)                  1.4976         -DE/DX =    0.0                 !
 ! R10   R(5,8)                  1.0976         -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.4022         -DE/DX =    0.0                 !
 ! R12   R(9,10)                 1.3443         -DE/DX =    0.0                 !
 ! R13   R(9,12)                 1.1004         -DE/DX =    0.0                 !
 ! R14   R(10,11)                1.096          -DE/DX =    0.0                 !
 ! R15   R(10,13)                1.0962         -DE/DX =    0.0                 !
 ! R16   R(14,15)                1.1004         -DE/DX =    0.0                 !
 ! R17   R(14,16)                1.3443         -DE/DX =    0.0                 !
 ! R18   R(16,17)                1.096          -DE/DX =    0.0                 !
 ! R19   R(16,18)                1.0962         -DE/DX =    0.0                 !
 ! R20   R(19,20)                1.0987         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             123.0392         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.7892         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1716         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.857          -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.7646         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3784         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              121.3537         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.6288         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.0175         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              117.7892         -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              119.1716         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              123.0392         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.7646         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.857          -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.3784         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             126.5934         -DE/DX =    0.0                 !
 ! A17   A(4,9,12)             114.4338         -DE/DX =    0.0                 !
 ! A18   A(10,9,12)            118.9728         -DE/DX =    0.0                 !
 ! A19   A(9,10,11)            122.647          -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.2283         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.1247         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4338         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.5934         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9728         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.647          -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2283         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1247         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.3537         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.0175         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6288         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)           180.0            -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)             0.0            -DE/DX =    0.0                 !
 ! D3    D(19,1,2,3)             0.0            -DE/DX =    0.0                 !
 ! D4    D(19,1,2,6)           180.0            -DE/DX =    0.0                 !
 ! D5    D(2,1,14,15)          180.0            -DE/DX =    0.0                 !
 ! D6    D(2,1,14,16)            0.0            -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)           0.0            -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)         180.0            -DE/DX =    0.0                 !
 ! D9    D(2,1,19,5)             0.0            -DE/DX =    0.0                 !
 ! D10   D(2,1,19,20)          180.0            -DE/DX =    0.0                 !
 ! D11   D(14,1,19,5)          180.0            -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)           0.0            -DE/DX =    0.0                 !
 ! D13   D(1,2,3,4)              0.0            -DE/DX =    0.0                 !
 ! D14   D(1,2,3,7)            180.0            -DE/DX =    0.0                 !
 ! D15   D(6,2,3,4)            180.0            -DE/DX =    0.0                 !
 ! D16   D(6,2,3,7)              0.0            -DE/DX =    0.0                 !
 ! D17   D(2,3,4,5)              0.0            -DE/DX =    0.0                 !
 ! D18   D(2,3,4,9)            180.0            -DE/DX =    0.0                 !
 ! D19   D(7,3,4,5)            180.0            -DE/DX =    0.0                 !
 ! D20   D(7,3,4,9)              0.0            -DE/DX =    0.0                 !
 ! D21   D(3,4,5,8)            180.0            -DE/DX =    0.0                 !
 ! D22   D(3,4,5,19)             0.0            -DE/DX =    0.0                 !
 ! D23   D(9,4,5,8)              0.0            -DE/DX =    0.0                 !
 ! D24   D(9,4,5,19)           180.0            -DE/DX =    0.0                 !
 ! D25   D(3,4,9,10)           180.0            -DE/DX =    0.0                 !
 ! D26   D(3,4,9,12)             0.0            -DE/DX =    0.0                 !
 ! D27   D(5,4,9,10)             0.0            -DE/DX =    0.0                 !
 ! D28   D(5,4,9,12)           180.0            -DE/DX =    0.0                 !
 ! D29   D(4,5,19,1)             0.0            -DE/DX =    0.0                 !
 ! D30   D(4,5,19,20)          180.0            -DE/DX =    0.0                 !
 ! D31   D(8,5,19,1)           180.0            -DE/DX =    0.0                 !
 ! D32   D(8,5,19,20)            0.0            -DE/DX =    0.0                 !
 ! D33   D(4,9,10,11)            0.0            -DE/DX =    0.0                 !
 ! D34   D(4,9,10,13)          180.0            -DE/DX =    0.0                 !
 ! D35   D(12,9,10,11)         180.0            -DE/DX =    0.0                 !
 ! D36   D(12,9,10,13)           0.0            -DE/DX =    0.0                 !
 ! D37   D(1,14,16,17)           0.0            -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)         180.0            -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)        180.0            -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)          0.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Aug  7 13:45:49 2015, MaxMem=   117964800 cpu:         0.0
 (Enter /home/wykes/software/g09_D01/g09/l9999.exe)
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 BE NOT THE FIRST BY WHOM THE NEW ARE TRIED,
 NOR YET THE THE LAST TO LAY THE OLD ASIDE.

                          -- ALEXANDER POPE
 Job cpu time:       0 days  0 hours  0 minutes 22.8 seconds.
 File lengths (MBytes):  RWF=      9 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Fri Aug  7 13:45:49 2015.