Entering Gaussian System, Link 0=/usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/g98
 Initial command:
 /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l1.exe /scratch/occhigro/g98run22561/Gau-19780.inp -scrdir=/scratch/occhig
 Entering Link 1 = /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l1.exe PID=     19419.

 Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
                  All Rights Reserved.

 This is part of the Gaussian(R) 98 program.  It is based on
 the Gaussian 94(TM) 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 DFARS:

                    RESTRICTED RIGHTS LEGEND

 Use, duplication or disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c)(1)(ii) of the
 Rights in Technical Data and Computer Software clause at DFARS
 252.227-7013.

 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

 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 subparagraph (c) of the
 Commercial Computer Software - Restricted Rights clause at FAR
 52.227-19.

 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA


 ---------------------------------------------------------------
 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 98, Revision A.7,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
 M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
 R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
 A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
 V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
 S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
 K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
 J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,
 B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,
 R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
 C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe,
 P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres,
 C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople,
 Gaussian, Inc., Pittsburgh PA, 1998.

 *************************************************
 Gaussian 98:  DEC-AXP-OSF/1-G98RevA.7 11-Apr-1999
                    21-Nov-2000
 *************************************************
 %NProc=1
 Will use up to    1 processors via shared memory.
 %Mem=60MW
 %Chk=c2h6.chk
 ------------------------------------------
 #P HF/D95 6D 10F GFInput Opt test pop=full
 ------------------------------------------
 1/18=20,38=1/1,3;
 2/9=110,17=6,18=5/2;
 3/5=8,8=22,11=9,24=10,25=1,30=1/1,2,3;
 4//1;
 5/5=2,38=4/2;
 6/7=3,28=1/1;
 7//1,2,3,16;
 1/18=20/3(1);
 99//99;
 2/9=110/2;
 3/5=8,8=22,11=9,25=1,30=1/1,2,3;
 4/5=5,16=2/1;
 5/5=2,38=4/2;
 7//1,2,3,16;
 1/18=20/3(-5);
 2/9=110/2;
 6/7=3,19=2,28=1/1;
 99/9=1/99;
 Leave Link    1 at Tue Nov 21 14:28:41 2000, MaxMem=   62914560 cpu:       0.2
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l101.exe)
 --------------------
 orbitali dell' etene
 --------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 C1
 C2                   C1   RCC
 H3                   C1   RCH      C2   ACCH
 H4                   C1   RCH      C2   ACCH     H3    120.     0
 H5                   C1   RCH      C2   ACCH     H3   -120.     0
 H6                   C2   RCH      C1   ACCH     H3    180.     0
 H7                   C2   RCH      C1   ACCH     H6    120.     0
 H8                   C2   RCH      C1   ACCH     H6   -120.     0
       Variables:
  RCH                   1.107
  RCC                   1.536
  ACCH                111.2
 Leave Link  101 at Tue Nov 21 14:28:42 2000, MaxMem=   62914560 cpu:       0.2
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                         ----------------------------
                         !    Initial Parameters    !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(1,2)                  1.536          estimate D2E/DX2             !
 ! R2    R(1,3)                  1.107          estimate D2E/DX2             !
 ! R3    R(1,4)                  1.107          estimate D2E/DX2             !
 ! R4    R(1,5)                  1.107          estimate D2E/DX2             !
 ! R5    R(2,6)                  1.107          estimate D2E/DX2             !
 ! R6    R(2,7)                  1.107          estimate D2E/DX2             !
 ! R7    R(2,8)                  1.107          estimate D2E/DX2             !
 ! A1    A(2,1,3)              111.2            estimate D2E/DX2             !
 ! A2    A(2,1,4)              111.2            estimate D2E/DX2             !
 ! A3    A(2,1,5)              111.2            estimate D2E/DX2             !
 ! A4    A(3,1,4)              107.6885         estimate D2E/DX2             !
 ! A5    A(3,1,5)              107.6885         estimate D2E/DX2             !
 ! A6    A(4,1,5)              107.6885         estimate D2E/DX2             !
 ! A7    A(1,2,6)              111.2            estimate D2E/DX2             !
 ! A8    A(1,2,7)              111.2            estimate D2E/DX2             !
 ! A9    A(1,2,8)              111.2            estimate D2E/DX2             !
 ! A10   A(6,2,7)              107.6885         estimate D2E/DX2             !
 ! A11   A(6,2,8)              107.6885         estimate D2E/DX2             !
 ! A12   A(7,2,8)              107.6885         estimate D2E/DX2             !
 ! D1    D(3,1,2,6)            180.             estimate D2E/DX2             !
 ! D2    D(3,1,2,7)            -60.             estimate D2E/DX2             !
 ! D3    D(3,1,2,8)             60.             estimate D2E/DX2             !
 ! D4    D(4,1,2,6)            -60.             estimate D2E/DX2             !
 ! D5    D(4,1,2,7)             60.             estimate D2E/DX2             !
 ! D6    D(4,1,2,8)            180.             estimate D2E/DX2             !
 ! D7    D(5,1,2,6)             60.             estimate D2E/DX2             !
 ! D8    D(5,1,2,7)            180.             estimate D2E/DX2             !
 ! D9    D(5,1,2,8)            -60.             estimate D2E/DX2             !
 -----------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=  38 maximum allowed number of steps= 100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Nov 21 14:28:42 2000, MaxMem=   62914560 cpu:       0.1
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l202.exe)
                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          6             0        0.000000    0.000000    0.000000
    2          6             0        0.000000    0.000000    1.536000
    3          1             0        1.032082    0.000000   -0.400318
    4          1             0       -0.516041   -0.893810   -0.400318
    5          1             0       -0.516041    0.893810   -0.400318
    6          1             0       -1.032082    0.000000    1.936318
    7          1             0        0.516041   -0.893810    1.936318
    8          1             0        0.516041    0.893810    1.936318
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.536000   0.000000
     3  H    1.107000   2.194202   0.000000
     4  H    1.107000   2.194202   1.787619   0.000000
     5  H    1.107000   2.194202   1.787619   1.787619   0.000000
     6  H    2.194202   1.107000   3.117795   2.554421   2.554421
     7  H    2.194202   1.107000   2.554421   2.554421   3.117795
     8  H    2.194202   1.107000   2.554421   3.117795   2.554421
                    6          7          8
     6  H    0.000000
     7  H    1.787619   0.000000
     8  H    1.787619   1.787619   0.000000
 Stoichiometry    C2H6
 Framework group  D3D[C3(C.C),3SGD(H2)]
 Deg. of freedom    3
 Full point group                 D3D     NOp  12
 Largest Abelian subgroup         C2H     NOp   4
 Largest concise Abelian subgroup C2H     NOp   4
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          6             0        0.000000    0.000000    0.768000
    2          6             0        0.000000    0.000000   -0.768000
    3          1             0        0.000000    1.032082    1.168318
    4          1             0       -0.893810   -0.516041    1.168318
    5          1             0        0.893810   -0.516041    1.168318
    6          1             0        0.000000   -1.032082   -1.168318
    7          1             0       -0.893810    0.516041   -1.168318
    8          1             0        0.893810    0.516041   -1.168318
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     78.4606814     19.7180650     19.7180650
 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1
 Leave Link  202 at Tue Nov 21 14:28:43 2000, MaxMem=   62914560 cpu:       0.2
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l301.exe)
 Standard basis: D95 (6D, 10F)
 Basis set in the form of general basis input:
  1 0
 S    6 1.00
  0.4232610000D+04  0.2029000000D-02
  0.6348820000D+03  0.1553500000D-01
  0.1460970000D+03  0.7541100000D-01
  0.4249740000D+02  0.2571210000D+00
  0.1418920000D+02  0.5965550000D+00
  0.1966600000D+01  0.2425170000D+00
 S    1 1.00
  0.5147700000D+01  0.1000000000D+01
 S    1 1.00
  0.4962000000D+00  0.1000000000D+01
 S    1 1.00
  0.1533000000D+00  0.1000000000D+01
 P    4 1.00
  0.1815570000D+02  0.1853400000D-01
  0.3986400000D+01  0.1154420000D+00
  0.1142900000D+01  0.3862060000D+00
  0.3594000000D+00  0.6400890000D+00
 P    1 1.00
  0.1146000000D+00  0.1000000000D+01
 ****
  2 0
 S    6 1.00
  0.4232610000D+04  0.2029000000D-02
  0.6348820000D+03  0.1553500000D-01
  0.1460970000D+03  0.7541100000D-01
  0.4249740000D+02  0.2571210000D+00
  0.1418920000D+02  0.5965550000D+00
  0.1966600000D+01  0.2425170000D+00
 S    1 1.00
  0.5147700000D+01  0.1000000000D+01
 S    1 1.00
  0.4962000000D+00  0.1000000000D+01
 S    1 1.00
  0.1533000000D+00  0.1000000000D+01
 P    4 1.00
  0.1815570000D+02  0.1853400000D-01
  0.3986400000D+01  0.1154420000D+00
  0.1142900000D+01  0.3862060000D+00
  0.3594000000D+00  0.6400890000D+00
 P    1 1.00
  0.1146000000D+00  0.1000000000D+01
 ****
  3 0
 S    3 1.00
  0.1924060000D+02  0.3282800000D-01
  0.2899200000D+01  0.2312080000D+00
  0.6534000000D+00  0.8172380000D+00
 S    1 1.00
  0.1776000000D+00  0.1000000000D+01
 ****
  4 0
 S    3 1.00
  0.1924060000D+02  0.3282800000D-01
  0.2899200000D+01  0.2312080000D+00
  0.6534000000D+00  0.8172380000D+00
 S    1 1.00
  0.1776000000D+00  0.1000000000D+01
 ****
  5 0
 S    3 1.00
  0.1924060000D+02  0.3282800000D-01
  0.2899200000D+01  0.2312080000D+00
  0.6534000000D+00  0.8172380000D+00
 S    1 1.00
  0.1776000000D+00  0.1000000000D+01
 ****
  6 0
 S    3 1.00
  0.1924060000D+02  0.3282800000D-01
  0.2899200000D+01  0.2312080000D+00
  0.6534000000D+00  0.8172380000D+00
 S    1 1.00
  0.1776000000D+00  0.1000000000D+01
 ****
  7 0
 S    3 1.00
  0.1924060000D+02  0.3282800000D-01
  0.2899200000D+01  0.2312080000D+00
  0.6534000000D+00  0.8172380000D+00
 S    1 1.00
  0.1776000000D+00  0.1000000000D+01
 ****
  8 0
 S    3 1.00
  0.1924060000D+02  0.3282800000D-01
  0.2899200000D+01  0.2312080000D+00
  0.6534000000D+00  0.8172380000D+00
 S    1 1.00
  0.1776000000D+00  0.1000000000D+01
 ****

 There are    12 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of BG  symmetry.
 There are     4 symmetry adapted basis functions of AU  symmetry.
 There are    12 symmetry adapted basis functions of BU  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.323.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    32 basis functions       72 primitive gaussians
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        41.8220457866 Hartrees.
 Leave Link  301 at Tue Nov 21 14:28:44 2000, MaxMem=   62914560 cpu:       0.2
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l302.exe)
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    32 RedAO= T  NBF=    12     4     4    12
 NBsUse=    32 1.00D-04 NBFU=    12     4     4    12
 Leave Link  302 at Tue Nov 21 14:28:48 2000, MaxMem=   62914560 cpu:       4.3
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Nov 21 14:28:52 2000, MaxMem=   62914560 cpu:       2.9
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l401.exe)
 Projected INDO Guess.
 Initial guess orbital symmetries:
       Occupied  (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
       Virtual   (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1G) (A1G)
                 (A1G) (EG) (A1G) (EG) (EG) (EG) (EU) (EU) (A2U)
                 (A2U) (A2U) (EU) (A2U) (EU)
 Leave Link  401 at Tue Nov 21 14:28:57 2000, MaxMem=   62914560 cpu:       4.4
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l502.exe)
 IExCor=   0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000
 ScaDFX=  0.0000  0.0000  0.0000  0.0000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 Using DIIS extrapolation.
 Closed shell SCF:
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Integral symmetry usage will be decided dynamically.
 Keep R1 integrals in memory in canonical form, NReq=      948246.
 IEnd=      8576 IEndB=      8576 NGot=  62914560 MDV=  62771595
 LenX=  62771595
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 1 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

 Cycle   1  Pass 1  IDiag 1:
 E=-0.120653510815739D+03
 DIIS: error= 3.44D-01 at cycle   1.
 T= 2960. Gap= 0.729 NK=0 IS=    1 IE=   32
          NO(<0.9)=   0  NV(>0.1)=   0   9.00e < EF 0.00e >EF  Err=0.0D+00
 RMSDP=9.39D-03 MaxDP=5.28D-02

 Cycle   2  Pass 1  IDiag 1:
 E=-0.121022717684434D+03 Delta-E=       -0.369206868696
 DIIS: error= 1.88D-02 at cycle   2.
 Coeff: 0.557D-01-0.106D+01
 T= 2700. Gap= 0.726 NK=0 IS=    1 IE=   32
          NO(<0.9)=   0  NV(>0.1)=   0   9.00e < EF 0.00e >EF  Err=0.0D+00
 RMSDP=2.63D-03 MaxDP=1.25D-02

 Cycle   3  Pass 1  IDiag 1:
 E=-0.121026331276075D+03 Delta-E=       -0.003613591641
 DIIS: error= 2.21D-03 at cycle   3.
 Coeff: 0.687D-03-0.136D-01-0.987D+00
 T= 2336. Gap= 0.730 NK=0 IS=    1 IE=   32
          NO(<0.9)=   0  NV(>0.1)=   0   9.00e < EF 0.00e >EF  Err=0.0D+00
 RMSDP=8.36D-04 MaxDP=4.28D-03

 Cycle   4  Pass 1  IDiag 1:
 E=-0.121026539731585D+03 Delta-E=       -0.000208455509
 DIIS: error= 1.23D-03 at cycle   4.
 Coeff:-0.405D-02 0.839D-01-0.163D+00-0.917D+00
 T=  658. Gap= 0.729 NK=0 IS=    1 IE=   32
          NO(<0.9)=   0  NV(>0.1)=   0   9.00e < EF 0.00e >EF  Err=0.0D+00
 RMSDP=3.55D-04 MaxDP=1.60D-03

 Cycle   5  Pass 1  IDiag 1:
 E=-0.121026571046687D+03 Delta-E=       -0.000031315103
 DIIS: error= 1.71D-04 at cycle   5.
 Coeff: 0.684D-03-0.146D-01 0.750D-01 0.212D+00-0.127D+01
 RMSDP=1.12D-04 MaxDP=4.82D-04

 Cycle   6  Pass 1  IDiag 1:
 E=-0.121026572542460D+03 Delta-E=       -0.000001495773
 DIIS: error= 1.35D-05 at cycle   6.
 Coeff:-0.848D-04 0.180D-02-0.121D-01-0.260D-01 0.220D+00-0.118D+01
 RMSDP=4.03D-06 MaxDP=2.28D-05

 Cycle   7  Pass 1  IDiag 1:
 E=-0.121026572548841D+03 Delta-E=       -0.000000006381
 DIIS: error= 1.19D-06 at cycle   7.
 Coeff: 0.111D-04-0.229D-03 0.163D-02 0.290D-02-0.297D-01 0.218D+00
 Coeff:-0.119D+01
 RMSDP=8.26D-07 MaxDP=3.90D-06

 Cycle   8  Pass 1  IDiag 1:
 E=-0.121026572548937D+03 Delta-E=       -0.000000000096
 DIIS: error= 1.68D-07 at cycle   8.
 Coeff:-0.251D-06 0.430D-05-0.319D-05 0.914D-05 0.640D-04-0.492D-02
 Coeff: 0.144D+00-0.114D+01
 RMSDP=1.11D-07 MaxDP=4.97D-07

 Cycle   9  Pass 1  IDiag 1:
 E=-0.121026572548939D+03 Delta-E=       -0.000000000002
 DIIS: error= 2.41D-08 at cycle   9.
 Coeff:-0.184D-07 0.637D-06-0.127D-04-0.324D-04 0.265D-03-0.576D-03
 Coeff:-0.345D-01 0.371D+00-0.134D+01
 RMSDP=1.06D-08 MaxDP=5.36D-08

 Cycle  10  Pass 1  IDiag 1:
 E=-0.121026572548939D+03 Delta-E=        0.000000000000
 DIIS: error= 2.42D-09 at cycle  10.
 Coeff: 0.552D-08-0.177D-06 0.297D-05 0.797D-05-0.659D-04 0.187D-03
 Coeff: 0.709D-02-0.805D-01 0.330D+00-0.126D+01
 RMSDP=1.14D-09 MaxDP=8.28D-09

 SCF Done:  E(RHF) =  -79.2045267624     A.U. after   10 cycles
             Convg  =    0.1138D-08             -V/T =  2.0015
             S**2   =   0.0000
 KE= 7.908444844927D+01 PE=-2.672527534211D+02 EE= 6.714173242290D+01
 Leave Link  502 at Tue Nov 21 14:28:59 2000, MaxMem=   62914560 cpu:       0.6
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l601.exe)
 Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.

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

            Population analysis using the SCF density.

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

 Orbital Symmetries:
       Occupied  (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
       Virtual   (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU)
                 (EU) (EG) (EG) (A2U) (A1G) (A2U) (A1G) (EU) (EU)
                 (EG) (EG) (A2U) (A1G) (A2U)
  The electronic state is 1-A1G.
 Alpha  occ. eigenvalues --  -11.22122 -11.22065  -1.01462  -0.83756  -0.59169
 Alpha  occ. eigenvalues --   -0.59169  -0.50572  -0.47963  -0.47963
 Alpha virt. eigenvalues --    0.24925   0.27087   0.32095   0.32095   0.36035
 Alpha virt. eigenvalues --    0.36035   0.39212   0.45182   0.46694   0.46694
 Alpha virt. eigenvalues --    0.52041   0.52041   0.74749   1.09024   1.17554
 Alpha virt. eigenvalues --    1.29048   1.37584   1.37584   1.41076   1.41076
 Alpha virt. eigenvalues --    1.56170  23.92266  24.03793
     Molecular Orbital Coefficients
                           1         2         3         4         5
                       (A1G)--O  (A2U)--O  (A1G)--O  (A2U)--O   (EU)--O
     EIGENVALUES --   -11.22122 -11.22065  -1.01462  -0.83756  -0.59169
   1 1   C  1S          0.42487   0.42495  -0.08931  -0.07768   0.00000
   2        2S          0.30924   0.30936  -0.12012  -0.10497   0.00000
   3        3S          0.00357   0.00328   0.31847   0.27592   0.00000
   4        4S         -0.00058  -0.00099   0.26021   0.33046   0.00000
   5        5PX         0.00000   0.00000   0.00000   0.00000   0.36657
   6        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
   7        5PZ        -0.00027   0.00021  -0.06291   0.14570   0.00000
   8        6PX         0.00000   0.00000   0.00000   0.00000   0.08163
   9        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  10        6PZ        -0.00002   0.00020   0.01309  -0.00396   0.00000
  11 2   C  1S          0.42487  -0.42495  -0.08931   0.07768   0.00000
  12        2S          0.30924  -0.30936  -0.12012   0.10497   0.00000
  13        3S          0.00357  -0.00328   0.31847  -0.27592   0.00000
  14        4S         -0.00058   0.00099   0.26021  -0.33046   0.00000
  15        5PX         0.00000   0.00000   0.00000   0.00000   0.36657
  16        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
  17        5PZ         0.00027   0.00021   0.06291   0.14570   0.00000
  18        6PX         0.00000   0.00000   0.00000   0.00000   0.08163
  19        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        6PZ         0.00002   0.00020  -0.01309  -0.00396   0.00000
  21 3   H  1S          0.00028   0.00034   0.08432   0.11408   0.00000
  22        2S          0.00017   0.00010   0.00430   0.03725   0.00000
  23 4   H  1S          0.00028   0.00034   0.08432   0.11408  -0.15393
  24        2S          0.00017   0.00010   0.00430   0.03725  -0.11321
  25 5   H  1S          0.00028   0.00034   0.08432   0.11408   0.15393
  26        2S          0.00017   0.00010   0.00430   0.03725   0.11321
  27 6   H  1S          0.00028  -0.00034   0.08432  -0.11408   0.00000
  28        2S          0.00017  -0.00010   0.00430  -0.03725   0.00000
  29 7   H  1S          0.00028  -0.00034   0.08432  -0.11408  -0.15393
  30        2S          0.00017  -0.00010   0.00430  -0.03725  -0.11321
  31 8   H  1S          0.00028  -0.00034   0.08432  -0.11408   0.15393
  32        2S          0.00017  -0.00010   0.00430  -0.03725   0.11321
                           6         7         8         9        10
                        (EU)--O  (A1G)--O   (EG)--O   (EG)--O  (A2U)--V
     EIGENVALUES --    -0.59169  -0.50572  -0.47963  -0.47963   0.24925
   1 1   C  1S          0.00000   0.01040   0.00000   0.00000  -0.04904
   2        2S          0.00000   0.01460   0.00000   0.00000  -0.06409
   3        3S          0.00000  -0.04243   0.00000   0.00000   0.02849
   4        4S          0.00000  -0.04429   0.00000   0.00000   2.38460
   5        5PX         0.00000   0.00000   0.36764   0.00000   0.00000
   6        5PY         0.36657   0.00000   0.00000   0.36764   0.00000
   7        5PZ         0.00000   0.47855   0.00000   0.00000  -0.04914
   8        6PX         0.00000   0.00000   0.10799   0.00000   0.00000
   9        6PY         0.08163   0.00000   0.00000   0.10799   0.00000
  10        6PZ         0.00000   0.11069   0.00000   0.00000  -1.54909
  11 2   C  1S          0.00000   0.01040   0.00000   0.00000   0.04904
  12        2S          0.00000   0.01460   0.00000   0.00000   0.06409
  13        3S          0.00000  -0.04243   0.00000   0.00000  -0.02849
  14        4S          0.00000  -0.04429   0.00000   0.00000  -2.38460
  15        5PX         0.00000   0.00000  -0.36764   0.00000   0.00000
  16        5PY         0.36657   0.00000   0.00000  -0.36764   0.00000
  17        5PZ         0.00000  -0.47855   0.00000   0.00000  -0.04914
  18        6PX         0.00000   0.00000  -0.10799   0.00000   0.00000
  19        6PY         0.08163   0.00000   0.00000  -0.10799   0.00000
  20        6PZ         0.00000  -0.11069   0.00000   0.00000  -1.54909
  21 3   H  1S          0.17775   0.07891   0.00000   0.21053   0.00344
  22        2S          0.13072   0.08745   0.00000   0.20079  -0.14701
  23 4   H  1S         -0.08887   0.07891  -0.18233  -0.10527   0.00344
  24        2S         -0.06536   0.08745  -0.17389  -0.10039  -0.14701
  25 5   H  1S         -0.08887   0.07891   0.18233  -0.10527   0.00344
  26        2S         -0.06536   0.08745   0.17389  -0.10039  -0.14701
  27 6   H  1S         -0.17775   0.07891   0.00000   0.21053  -0.00344
  28        2S         -0.13072   0.08745   0.00000   0.20079   0.14701
  29 7   H  1S          0.08887   0.07891   0.18233  -0.10527  -0.00344
  30        2S          0.06536   0.08745   0.17389  -0.10039   0.14701
  31 8   H  1S          0.08887   0.07891  -0.18233  -0.10527  -0.00344
  32        2S          0.06536   0.08745  -0.17389  -0.10039   0.14701
                          11        12        13        14        15
                       (A1G)--V   (EG)--V   (EG)--V   (EU)--V   (EU)--V
     EIGENVALUES --     0.27087   0.32095   0.32095   0.36035   0.36035
   1 1   C  1S         -0.04759   0.00000   0.00000   0.00000   0.00000
   2        2S         -0.06573   0.00000   0.00000   0.00000   0.00000
   3        3S          0.13136   0.00000   0.00000   0.00000   0.00000
   4        4S          1.88100   0.00000   0.00000   0.00000   0.00000
   5        5PX         0.00000   0.00000   0.10994   0.19130   0.00000
   6        5PY         0.00000   0.10994   0.00000   0.00000  -0.19130
   7        5PZ         0.09476   0.00000   0.00000   0.00000   0.00000
   8        6PX         0.00000   0.00000   2.42773   1.15833   0.00000
   9        6PY         0.00000   2.42773   0.00000   0.00000  -1.15833
  10        6PZ         0.82582   0.00000   0.00000   0.00000   0.00000
  11 2   C  1S         -0.04759   0.00000   0.00000   0.00000   0.00000
  12        2S         -0.06573   0.00000   0.00000   0.00000   0.00000
  13        3S          0.13136   0.00000   0.00000   0.00000   0.00000
  14        4S          1.88100   0.00000   0.00000   0.00000   0.00000
  15        5PX         0.00000   0.00000  -0.10994   0.19130   0.00000
  16        5PY         0.00000  -0.10994   0.00000   0.00000  -0.19130
  17        5PZ        -0.09476   0.00000   0.00000   0.00000   0.00000
  18        6PX         0.00000   0.00000  -2.42773   1.15833   0.00000
  19        6PY         0.00000  -2.42773   0.00000   0.00000  -1.15833
  20        6PZ        -0.82582   0.00000   0.00000   0.00000   0.00000
  21 3   H  1S          0.00239  -0.03268   0.00000   0.00000   0.11418
  22        2S         -0.90522  -1.60686   0.00000   0.00000   1.44229
  23 4   H  1S          0.00239   0.01634   0.02830   0.09888  -0.05709
  24        2S         -0.90522   0.80343   1.39158   1.24906  -0.72114
  25 5   H  1S          0.00239   0.01634  -0.02830  -0.09888  -0.05709
  26        2S         -0.90522   0.80343  -1.39158  -1.24906  -0.72114
  27 6   H  1S          0.00239  -0.03268   0.00000   0.00000  -0.11418
  28        2S         -0.90522  -1.60686   0.00000   0.00000  -1.44229
  29 7   H  1S          0.00239   0.01634  -0.02830   0.09888   0.05709
  30        2S         -0.90522   0.80343  -1.39158   1.24906   0.72114
  31 8   H  1S          0.00239   0.01634   0.02830  -0.09888   0.05709
  32        2S         -0.90522   0.80343   1.39158  -1.24906   0.72114
                          16        17        18        19        20
                       (A2U)--V  (A1G)--V   (EU)--V   (EU)--V   (EG)--V
     EIGENVALUES --     0.39212   0.45182   0.46694   0.46694   0.52041
   1 1   C  1S         -0.02555   0.02568   0.00000   0.00000   0.00000
   2        2S         -0.03376   0.03860   0.00000   0.00000   0.00000
   3        3S         -0.00581  -0.17346   0.00000   0.00000   0.00000
   4        4S          1.77744   0.13682   0.00000   0.00000   0.00000
   5        5PX         0.00000   0.00000   0.00000   0.65879   0.00000
   6        5PY         0.00000   0.00000   0.65879   0.00000  -0.70227
   7        5PZ         0.27663  -0.54227   0.00000   0.00000   0.00000
   8        6PX         0.00000   0.00000   0.00000  -0.57625   0.00000
   9        6PY         0.00000   0.00000  -0.57625   0.00000   0.78208
  10        6PZ         1.26974   0.86437   0.00000   0.00000   0.00000
  11 2   C  1S          0.02555   0.02568   0.00000   0.00000   0.00000
  12        2S          0.03376   0.03860   0.00000   0.00000   0.00000
  13        3S          0.00581  -0.17346   0.00000   0.00000   0.00000
  14        4S         -1.77744   0.13682   0.00000   0.00000   0.00000
  15        5PX         0.00000   0.00000   0.00000   0.65879   0.00000
  16        5PY         0.00000   0.00000   0.65879   0.00000   0.70227
  17        5PZ         0.27663   0.54227   0.00000   0.00000   0.00000
  18        6PX         0.00000   0.00000   0.00000  -0.57625   0.00000
  19        6PY         0.00000   0.00000  -0.57625   0.00000  -0.78208
  20        6PZ         1.26974  -0.86437   0.00000   0.00000   0.00000
  21 3   H  1S         -0.03484  -0.07252   0.07692   0.00000  -0.08687
  22        2S         -1.25574   0.17480  -0.12273   0.00000   0.34364
  23 4   H  1S         -0.03484  -0.07252  -0.03846  -0.06661   0.04344
  24        2S         -1.25574   0.17480   0.06137   0.10629  -0.17182
  25 5   H  1S         -0.03484  -0.07252  -0.03846   0.06661   0.04344
  26        2S         -1.25574   0.17480   0.06137  -0.10629  -0.17182
  27 6   H  1S          0.03484  -0.07252  -0.07692   0.00000  -0.08687
  28        2S          1.25574   0.17480   0.12273   0.00000   0.34364
  29 7   H  1S          0.03484  -0.07252   0.03846  -0.06661   0.04344
  30        2S          1.25574   0.17480  -0.06137   0.10629  -0.17182
  31 8   H  1S          0.03484  -0.07252   0.03846   0.06661   0.04344
  32        2S          1.25574   0.17480  -0.06137  -0.10629  -0.17182
                          21        22        23        24        25
                        (EG)--V  (A2U)--V  (A1G)--V  (A2U)--V  (A1G)--V
     EIGENVALUES --     0.52041   0.74749   1.09024   1.17554   1.29048
   1 1   C  1S          0.00000  -0.05997   0.06967   0.10879   0.08232
   2        2S          0.00000  -0.08963   0.13401   0.19028   0.13672
   3        3S          0.00000   0.37395  -1.38259  -1.72474  -0.97826
   4        4S          0.00000   0.39048   2.81707   5.25979   1.81477
   5        5PX        -0.70227   0.00000   0.00000   0.00000   0.00000
   6        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
   7        5PZ         0.00000  -0.91736   0.29956  -0.36422  -0.18246
   8        6PX         0.78208   0.00000   0.00000   0.00000   0.00000
   9        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  10        6PZ         0.00000   0.94491   0.29668  -0.34505   0.36505
  11 2   C  1S          0.00000   0.05997   0.06967  -0.10879   0.08232
  12        2S          0.00000   0.08963   0.13401  -0.19028   0.13672
  13        3S          0.00000  -0.37395  -1.38259   1.72474  -0.97826
  14        4S          0.00000  -0.39048   2.81707  -5.25979   1.81477
  15        5PX         0.70227   0.00000   0.00000   0.00000   0.00000
  16        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
  17        5PZ         0.00000  -0.91736  -0.29956  -0.36422   0.18246
  18        6PX        -0.78208   0.00000   0.00000   0.00000   0.00000
  19        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        6PZ         0.00000   0.94491  -0.29668  -0.34505  -0.36505
  21 3   H  1S          0.00000  -0.03034  -0.25451   0.14046   0.50583
  22        2S          0.00000  -0.44368  -0.72875  -1.06626  -0.81492
  23 4   H  1S          0.07523  -0.03034  -0.25451   0.14046   0.50583
  24        2S         -0.29760  -0.44368  -0.72875  -1.06626  -0.81492
  25 5   H  1S         -0.07523  -0.03034  -0.25451   0.14046   0.50583
  26        2S          0.29760  -0.44368  -0.72875  -1.06626  -0.81492
  27 6   H  1S          0.00000   0.03034  -0.25451  -0.14046   0.50583
  28        2S          0.00000   0.44368  -0.72875   1.06626  -0.81492
  29 7   H  1S         -0.07523   0.03034  -0.25451  -0.14046   0.50583
  30        2S          0.29760   0.44368  -0.72875   1.06626  -0.81492
  31 8   H  1S          0.07523   0.03034  -0.25451  -0.14046   0.50583
  32        2S         -0.29760   0.44368  -0.72875   1.06626  -0.81492
                          26        27        28        29        30
                        (EU)--V   (EU)--V   (EG)--V   (EG)--V  (A2U)--V
     EIGENVALUES --     1.37584   1.37584   1.41076   1.41076   1.56170
   1 1   C  1S          0.00000   0.00000   0.00000   0.00000   0.00475
   2        2S          0.00000   0.00000   0.00000   0.00000   0.02597
   3        3S          0.00000   0.00000   0.00000   0.00000  -0.74028
   4        4S          0.00000   0.00000   0.00000   0.00000   2.82940
   5        5PX         0.00000  -0.36701   0.00000  -0.45083   0.00000
   6        5PY         0.36701   0.00000   0.45083   0.00000   0.00000
   7        5PZ         0.00000   0.00000   0.00000   0.00000   0.05611
   8        6PX         0.00000   0.92402   0.00000   0.84087   0.00000
   9        6PY        -0.92402   0.00000  -0.84087   0.00000   0.00000
  10        6PZ         0.00000   0.00000   0.00000   0.00000  -1.33342
  11 2   C  1S          0.00000   0.00000   0.00000   0.00000  -0.00475
  12        2S          0.00000   0.00000   0.00000   0.00000  -0.02597
  13        3S          0.00000   0.00000   0.00000   0.00000   0.74028
  14        4S          0.00000   0.00000   0.00000   0.00000  -2.82940
  15        5PX         0.00000  -0.36701   0.00000   0.45083   0.00000
  16        5PY         0.36701   0.00000  -0.45083   0.00000   0.00000
  17        5PZ         0.00000   0.00000   0.00000   0.00000   0.05611
  18        6PX         0.00000   0.92402   0.00000  -0.84087   0.00000
  19        6PY        -0.92402   0.00000   0.84087   0.00000   0.00000
  20        6PZ         0.00000   0.00000   0.00000   0.00000  -1.33342
  21 3   H  1S         -0.86813   0.00000  -0.86088   0.00000  -0.63650
  22        2S          1.62120   0.00000   1.23144   0.00000   0.36612
  23 4   H  1S          0.43407  -0.75182   0.43044  -0.74554  -0.63650
  24        2S         -0.81060   1.40400  -0.61572   1.06646   0.36612
  25 5   H  1S          0.43407   0.75182   0.43044   0.74554  -0.63650
  26        2S         -0.81060  -1.40400  -0.61572  -1.06646   0.36612
  27 6   H  1S          0.86813   0.00000  -0.86088   0.00000   0.63650
  28        2S         -1.62120   0.00000   1.23144   0.00000  -0.36612
  29 7   H  1S         -0.43407  -0.75182   0.43044   0.74554   0.63650
  30        2S          0.81060   1.40400  -0.61572  -1.06646  -0.36612
  31 8   H  1S         -0.43407   0.75182   0.43044  -0.74554   0.63650
  32        2S          0.81060  -1.40400  -0.61572   1.06646  -0.36612
                          31        32
                       (A1G)--V  (A2U)--V
     EIGENVALUES --    23.92266  24.03793
   1 1   C  1S         -1.24663  -1.24657
   2        2S          1.36389   1.37200
   3        3S         -0.34086  -0.37808
   4        4S          0.44007   0.72049
   5        5PX         0.00000   0.00000
   6        5PY         0.00000   0.00000
   7        5PZ        -0.00071  -0.00416
   8        6PX         0.00000   0.00000
   9        6PY         0.00000   0.00000
  10        6PZ         0.06378  -0.11289
  11 2   C  1S         -1.24663   1.24657
  12        2S          1.36389  -1.37200
  13        3S         -0.34086   0.37808
  14        4S          0.44007  -0.72049
  15        5PX         0.00000   0.00000
  16        5PY         0.00000   0.00000
  17        5PZ         0.00071  -0.00416
  18        6PX         0.00000   0.00000
  19        6PY         0.00000   0.00000
  20        6PZ        -0.06378  -0.11289
  21 3   H  1S          0.02559   0.00664
  22        2S         -0.13217  -0.09840
  23 4   H  1S          0.02559   0.00664
  24        2S         -0.13217  -0.09840
  25 5   H  1S          0.02559   0.00664
  26        2S         -0.13217  -0.09840
  27 6   H  1S          0.02559  -0.00664
  28        2S         -0.13217   0.09840
  29 7   H  1S          0.02559  -0.00664
  30        2S         -0.13217   0.09840
  31 8   H  1S          0.02559  -0.00664
  32        2S         -0.13217   0.09840
      DENSITY MATRIX.
                           1         2         3         4         5
   1 1   C  1S          0.75043
   2        2S          0.56377   0.43399
   3        3S         -0.09481  -0.13144   0.35875
   4        4S         -0.10008  -0.13416   0.35185   0.35776
   5        5PX         0.00000   0.00000   0.00000   0.00000   0.53906
   6        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
   7        5PZ        -0.00150  -0.00154  -0.00027   0.02117   0.00000
   8        6PX         0.00000   0.00000   0.00000   0.00000   0.13925
   9        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  10        6PZ         0.00073   0.00103  -0.00324  -0.00561   0.00000
  11 2   C  1S          0.00397   0.00530  -0.01465   0.00429   0.00000
  12        2S          0.00530   0.00711  -0.01964   0.00582   0.00000
  13        3S         -0.01465  -0.01964   0.05419  -0.01286   0.00000
  14        4S          0.00429   0.00582  -0.01286  -0.07907   0.00000
  15        5PX         0.00000   0.00000   0.00000   0.00000  -0.00157
  16        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
  17        5PZ        -0.04341  -0.05937   0.16109   0.17142   0.00000
  18        6PX         0.00000   0.00000   0.00000   0.00000  -0.01956
  19        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        6PZ         0.00084   0.00088  -0.00113   0.00037   0.00000
  21 3   H  1S         -0.03062  -0.04152   0.10997   0.11229   0.00000
  22        2S         -0.00451  -0.00613   0.01587   0.01911   0.00000
  23 4   H  1S         -0.03062  -0.04152   0.10997   0.11229  -0.24692
  24        2S         -0.00451  -0.00613   0.01587   0.01911  -0.21085
  25 5   H  1S         -0.03062  -0.04152   0.10997   0.11229   0.24692
  26        2S         -0.00451  -0.00613   0.01587   0.01911   0.21085
  27 6   H  1S          0.00426   0.00597  -0.01595  -0.03851   0.00000
  28        2S          0.00690   0.00938  -0.02524  -0.03013   0.00000
  29 7   H  1S          0.00426   0.00597  -0.01595  -0.03851   0.02121
  30        2S          0.00690   0.00938  -0.02524  -0.03013   0.04486
  31 8   H  1S          0.00426   0.00597  -0.01595  -0.03851  -0.02121
  32        2S          0.00690   0.00938  -0.02524  -0.03013  -0.04486
                           6         7         8         9        10
   6        5PY         0.53906
   7        5PZ         0.00000   0.50840
   8        6PX         0.00000   0.00000   0.03665
   9        6PY         0.13925   0.00000   0.00000   0.03665
  10        6PZ         0.00000   0.10314   0.00000   0.00000   0.02488
  11 2   C  1S          0.00000   0.04341   0.00000   0.00000  -0.00084
  12        2S          0.00000   0.05937   0.00000   0.00000  -0.00088
  13        3S          0.00000  -0.16109   0.00000   0.00000   0.00113
  14        4S          0.00000  -0.17142   0.00000   0.00000  -0.00037
  15        5PX         0.00000   0.00000  -0.01956   0.00000   0.00000
  16        5PY        -0.00157   0.00000   0.00000  -0.01956   0.00000
  17        5PZ         0.00000  -0.42348   0.00000   0.00000  -0.10544
  18        6PX         0.00000   0.00000  -0.01000   0.00000   0.00000
  19        6PY        -0.01956   0.00000   0.00000  -0.01000   0.00000
  20        6PZ         0.00000  -0.10544   0.00000   0.00000  -0.02481
  21 3   H  1S          0.28511   0.09816   0.00000   0.07449   0.01877
  22        2S          0.24347   0.09401   0.00000   0.06471   0.01918
  23 4   H  1S         -0.14256   0.09816  -0.06451  -0.03725   0.01877
  24        2S         -0.12174   0.09401  -0.05604  -0.03235   0.01918
  25 5   H  1S         -0.14256   0.09816   0.06451  -0.03725   0.01877
  26        2S         -0.12174   0.09401   0.05604  -0.03235   0.01918
  27 6   H  1S          0.02449   0.03167   0.00000   0.01645   0.02058
  28        2S          0.05180   0.07230   0.00000   0.02202   0.01977
  29 7   H  1S         -0.01224   0.03167   0.01425  -0.00823   0.02058
  30        2S         -0.02590   0.07230   0.01907  -0.01101   0.01977
  31 8   H  1S         -0.01224   0.03167  -0.01425  -0.00823   0.02058
  32        2S         -0.02590   0.07230  -0.01907  -0.01101   0.01977
                          11        12        13        14        15
  11 2   C  1S          0.75043
  12        2S          0.56377   0.43399
  13        3S         -0.09481  -0.13144   0.35875
  14        4S         -0.10008  -0.13416   0.35185   0.35776
  15        5PX         0.00000   0.00000   0.00000   0.00000   0.53906
  16        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
  17        5PZ         0.00150   0.00154   0.00027  -0.02117   0.00000
  18        6PX         0.00000   0.00000   0.00000   0.00000   0.13925
  19        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        6PZ        -0.00073  -0.00103   0.00324   0.00561   0.00000
  21 3   H  1S          0.00426   0.00597  -0.01595  -0.03851   0.00000
  22        2S          0.00690   0.00938  -0.02524  -0.03013   0.00000
  23 4   H  1S          0.00426   0.00597  -0.01595  -0.03851   0.02121
  24        2S          0.00690   0.00938  -0.02524  -0.03013   0.04486
  25 5   H  1S          0.00426   0.00597  -0.01595  -0.03851  -0.02121
  26        2S          0.00690   0.00938  -0.02524  -0.03013  -0.04486
  27 6   H  1S         -0.03062  -0.04152   0.10997   0.11229   0.00000
  28        2S         -0.00451  -0.00613   0.01587   0.01911   0.00000
  29 7   H  1S         -0.03062  -0.04152   0.10997   0.11229  -0.24692
  30        2S         -0.00451  -0.00613   0.01587   0.01911  -0.21085
  31 8   H  1S         -0.03062  -0.04152   0.10997   0.11229   0.24692
  32        2S         -0.00451  -0.00613   0.01587   0.01911   0.21085
                          16        17        18        19        20
  16        5PY         0.53906
  17        5PZ         0.00000   0.50840
  18        6PX         0.00000   0.00000   0.03665
  19        6PY         0.13925   0.00000   0.00000   0.03665
  20        6PZ         0.00000   0.10314   0.00000   0.00000   0.02488
  21 3   H  1S         -0.02449  -0.03167   0.00000  -0.01645  -0.02058
  22        2S         -0.05180  -0.07230   0.00000  -0.02202  -0.01977
  23 4   H  1S          0.01224  -0.03167   0.01425   0.00823  -0.02058
  24        2S          0.02590  -0.07230   0.01907   0.01101  -0.01977
  25 5   H  1S          0.01224  -0.03167  -0.01425   0.00823  -0.02058
  26        2S          0.02590  -0.07230  -0.01907   0.01101  -0.01977
  27 6   H  1S         -0.28511  -0.09816   0.00000  -0.07449  -0.01877
  28        2S         -0.24347  -0.09401   0.00000  -0.06471  -0.01918
  29 7   H  1S          0.14256  -0.09816  -0.06451   0.03725  -0.01877
  30        2S          0.12174  -0.09401  -0.05604   0.03235  -0.01918
  31 8   H  1S          0.14256  -0.09816   0.06451   0.03725  -0.01877
  32        2S          0.12174  -0.09401   0.05604   0.03235  -0.01918
                          21        22        23        24        25
  21 3   H  1S          0.20454
  22        2S          0.15404   0.13291
  23 4   H  1S         -0.02322  -0.04248   0.20454
  24        2S         -0.04248  -0.03930   0.15404   0.13291
  25 5   H  1S         -0.02322  -0.04248  -0.02322  -0.04248   0.20454
  26        2S         -0.04248  -0.03930  -0.04248  -0.03930   0.15404
  27 6   H  1S          0.02611   0.04410  -0.01209  -0.01301  -0.01209
  28        2S          0.04410   0.05901  -0.01301  -0.01067  -0.01301
  29 7   H  1S         -0.01209  -0.01301  -0.01209  -0.01301   0.02611
  30        2S         -0.01301  -0.01067  -0.01301  -0.01067   0.04410
  31 8   H  1S         -0.01209  -0.01301   0.02611   0.04410  -0.01209
  32        2S         -0.01301  -0.01067   0.04410   0.05901  -0.01301
                          26        27        28        29        30
  26        2S          0.13291
  27 6   H  1S         -0.01301   0.20454
  28        2S         -0.01067   0.15404   0.13291
  29 7   H  1S          0.04410  -0.02322  -0.04248   0.20454
  30        2S          0.05901  -0.04248  -0.03930   0.15404   0.13291
  31 8   H  1S         -0.01301  -0.02322  -0.04248  -0.02322  -0.04248
  32        2S         -0.01067  -0.04248  -0.03930  -0.04248  -0.03930
                          31        32
  31 8   H  1S          0.20454
  32        2S          0.15404   0.13291
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   C  1S          0.75043
   2        2S          0.47605   0.43399
   3        3S         -0.03152  -0.05602   0.35875
   4        4S         -0.01582  -0.02603   0.27538   0.35776
   5        5PX         0.00000   0.00000   0.00000   0.00000   0.53906
   6        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
   7        5PZ         0.00000   0.00000   0.00000   0.00000   0.00000
   8        6PX         0.00000   0.00000   0.00000   0.00000   0.07503
   9        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  10        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  11 2   C  1S          0.00000   0.00000  -0.00013   0.00020   0.00000
  12        2S          0.00000   0.00000  -0.00018   0.00032   0.00000
  13        3S         -0.00013  -0.00018   0.00670  -0.00375   0.00000
  14        4S          0.00020   0.00032  -0.00375  -0.04145   0.00000
  15        5PX         0.00000   0.00000   0.00000   0.00000  -0.00020
  16        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
  17        5PZ        -0.00159  -0.00256   0.04113   0.04911   0.00000
  18        6PX         0.00000   0.00000   0.00000   0.00000  -0.00493
  19        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        6PZ         0.00008   0.00010  -0.00057   0.00024   0.00000
  21 3   H  1S         -0.00089  -0.00135   0.02823   0.04115   0.00000
  22        2S         -0.00038  -0.00062   0.00741   0.01328   0.00000
  23 4   H  1S         -0.00089  -0.00135   0.02823   0.04115   0.08382
  24        2S         -0.00038  -0.00062   0.00741   0.01328   0.06130
  25 5   H  1S         -0.00089  -0.00135   0.02823   0.04115   0.08382
  26        2S         -0.00038  -0.00062   0.00741   0.01328   0.06130
  27 6   H  1S          0.00000   0.00000  -0.00010  -0.00280   0.00000
  28        2S          0.00007   0.00011  -0.00220  -0.00729   0.00000
  29 7   H  1S          0.00000   0.00000  -0.00010  -0.00280  -0.00027
  30        2S          0.00007   0.00011  -0.00220  -0.00729  -0.00263
  31 8   H  1S          0.00000   0.00000  -0.00010  -0.00280  -0.00027
  32        2S          0.00007   0.00011  -0.00220  -0.00729  -0.00263
                           6         7         8         9        10
   6        5PY         0.53906
   7        5PZ         0.00000   0.50840
   8        6PX         0.00000   0.00000   0.03665
   9        6PY         0.07503   0.00000   0.00000   0.03665
  10        6PZ         0.00000   0.05557   0.00000   0.00000   0.02488
  11 2   C  1S          0.00000  -0.00159   0.00000   0.00000   0.00008
  12        2S          0.00000  -0.00256   0.00000   0.00000   0.00010
  13        3S          0.00000   0.04113   0.00000   0.00000  -0.00057
  14        4S          0.00000   0.04911   0.00000   0.00000   0.00024
  15        5PX         0.00000   0.00000  -0.00493   0.00000   0.00000
  16        5PY        -0.00020   0.00000   0.00000  -0.00493   0.00000
  17        5PZ         0.00000   0.13686   0.00000   0.00000   0.01370
  18        6PX         0.00000   0.00000  -0.00617   0.00000   0.00000
  19        6PY        -0.00493   0.00000   0.00000  -0.00617   0.00000
  20        6PZ         0.00000   0.01370   0.00000   0.00000  -0.00053
  21 3   H  1S          0.11176   0.01492   0.00000   0.03016   0.00295
  22        2S          0.08173   0.01224   0.00000   0.03695   0.00425
  23 4   H  1S          0.02794   0.01492   0.02262   0.00754   0.00295
  24        2S          0.02043   0.01224   0.02771   0.00924   0.00425
  25 5   H  1S          0.02794   0.01492   0.02262   0.00754   0.00295
  26        2S          0.02043   0.01224   0.02771   0.00924   0.00425
  27 6   H  1S         -0.00036  -0.00087   0.00000  -0.00188  -0.00441
  28        2S         -0.00351  -0.00919   0.00000  -0.00515  -0.00867
  29 7   H  1S         -0.00009  -0.00087  -0.00141  -0.00047  -0.00441
  30        2S         -0.00088  -0.00919  -0.00386  -0.00129  -0.00867
  31 8   H  1S         -0.00009  -0.00087  -0.00141  -0.00047  -0.00441
  32        2S         -0.00088  -0.00919  -0.00386  -0.00129  -0.00867
                          11        12        13        14        15
  11 2   C  1S          0.75043
  12        2S          0.47605   0.43399
  13        3S         -0.03152  -0.05602   0.35875
  14        4S         -0.01582  -0.02603   0.27538   0.35776
  15        5PX         0.00000   0.00000   0.00000   0.00000   0.53906
  16        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
  17        5PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  18        6PX         0.00000   0.00000   0.00000   0.00000   0.07503
  19        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  21 3   H  1S          0.00000   0.00000  -0.00010  -0.00280   0.00000
  22        2S          0.00007   0.00011  -0.00220  -0.00729   0.00000
  23 4   H  1S          0.00000   0.00000  -0.00010  -0.00280  -0.00027
  24        2S          0.00007   0.00011  -0.00220  -0.00729  -0.00263
  25 5   H  1S          0.00000   0.00000  -0.00010  -0.00280  -0.00027
  26        2S          0.00007   0.00011  -0.00220  -0.00729  -0.00263
  27 6   H  1S         -0.00089  -0.00135   0.02823   0.04115   0.00000
  28        2S         -0.00038  -0.00062   0.00741   0.01328   0.00000
  29 7   H  1S         -0.00089  -0.00135   0.02823   0.04115   0.08382
  30        2S         -0.00038  -0.00062   0.00741   0.01328   0.06130
  31 8   H  1S         -0.00089  -0.00135   0.02823   0.04115   0.08382
  32        2S         -0.00038  -0.00062   0.00741   0.01328   0.06130
                          16        17        18        19        20
  16        5PY         0.53906
  17        5PZ         0.00000   0.50840
  18        6PX         0.00000   0.00000   0.03665
  19        6PY         0.07503   0.00000   0.00000   0.03665
  20        6PZ         0.00000   0.05557   0.00000   0.00000   0.02488
  21 3   H  1S         -0.00036  -0.00087   0.00000  -0.00188  -0.00441
  22        2S         -0.00351  -0.00919   0.00000  -0.00515  -0.00867
  23 4   H  1S         -0.00009  -0.00087  -0.00141  -0.00047  -0.00441
  24        2S         -0.00088  -0.00919  -0.00386  -0.00129  -0.00867
  25 5   H  1S         -0.00009  -0.00087  -0.00141  -0.00047  -0.00441
  26        2S         -0.00088  -0.00919  -0.00386  -0.00129  -0.00867
  27 6   H  1S          0.11176   0.01492   0.00000   0.03016   0.00295
  28        2S          0.08173   0.01224   0.00000   0.03695   0.00425
  29 7   H  1S          0.02794   0.01492   0.02262   0.00754   0.00295
  30        2S          0.02043   0.01224   0.02771   0.00924   0.00425
  31 8   H  1S          0.02794   0.01492   0.02262   0.00754   0.00295
  32        2S          0.02043   0.01224   0.02771   0.00924   0.00425
                          21        22        23        24        25
  21 3   H  1S          0.20454
  22        2S          0.10522   0.13291
  23 4   H  1S         -0.00039  -0.00572   0.20454
  24        2S         -0.00572  -0.01427   0.10522   0.13291
  25 5   H  1S         -0.00039  -0.00572  -0.00039  -0.00572   0.20454
  26        2S         -0.00572  -0.01427  -0.00572  -0.01427   0.10522
  27 6   H  1S          0.00000   0.00022   0.00000  -0.00032   0.00000
  28        2S          0.00022   0.00271  -0.00032  -0.00135  -0.00032
  29 7   H  1S          0.00000  -0.00032   0.00000  -0.00032   0.00000
  30        2S         -0.00032  -0.00135  -0.00032  -0.00135   0.00022
  31 8   H  1S          0.00000  -0.00032   0.00000   0.00022   0.00000
  32        2S         -0.00032  -0.00135   0.00022   0.00271  -0.00032
                          26        27        28        29        30
  26        2S          0.13291
  27 6   H  1S         -0.00032   0.20454
  28        2S         -0.00135   0.10522   0.13291
  29 7   H  1S          0.00022  -0.00039  -0.00572   0.20454
  30        2S          0.00271  -0.00572  -0.01427   0.10522   0.13291
  31 8   H  1S         -0.00032  -0.00039  -0.00572  -0.00039  -0.00572
  32        2S         -0.00135  -0.00572  -0.01427  -0.00572  -0.01427
                          31        32
  31 8   H  1S          0.20454
  32        2S          0.10522   0.13291
     Gross orbital populations:
                           1
   1 1   C  1S          1.17411
   2        2S          0.82007
   3        3S          0.68979
   4        4S          0.72895
   5        5PX         0.89339
   6        5PY         0.89339
   7        5PZ         0.85191
   8        6PX         0.19071
   9        6PY         0.19071
  10        6PZ         0.07583
  11 2   C  1S          1.17411
  12        2S          0.82007
  13        3S          0.68979
  14        4S          0.72895
  15        5PX         0.89339
  16        5PY         0.89339
  17        5PZ         0.85191
  18        6PX         0.19071
  19        6PY         0.19071
  20        6PZ         0.07583
  21 3   H  1S          0.51362
  22        2S          0.31676
  23 4   H  1S          0.51362
  24        2S          0.31676
  25 5   H  1S          0.51362
  26        2S          0.31676
  27 6   H  1S          0.51362
  28        2S          0.31676
  29 7   H  1S          0.51362
  30        2S          0.31676
  31 8   H  1S          0.51362
  32        2S          0.31676
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
  1  C    5.240985   0.261312   0.381789   0.381789   0.381789  -0.046272
  2  C    0.261312   5.240985  -0.046272  -0.046272  -0.046272   0.381789
  3  H    0.381789  -0.046272   0.547894  -0.026084  -0.026084   0.003146
  4  H    0.381789  -0.046272  -0.026084   0.547894  -0.026084  -0.002002
  5  H    0.381789  -0.046272  -0.026084  -0.026084   0.547894  -0.002002
  6  H   -0.046272   0.381789   0.003146  -0.002002  -0.002002   0.547894
  7  H   -0.046272   0.381789  -0.002002  -0.002002   0.003146  -0.026084
  8  H   -0.046272   0.381789  -0.002002   0.003146  -0.002002  -0.026084
              7          8
  1  C   -0.046272  -0.046272
  2  C    0.381789   0.381789
  3  H   -0.002002  -0.002002
  4  H   -0.002002   0.003146
  5  H    0.003146  -0.002002
  6  H   -0.026084  -0.026084
  7  H    0.547894  -0.026084
  8  H   -0.026084   0.547894
 Total atomic charges:
              1
  1  C   -0.508848
  2  C   -0.508848
  3  H    0.169616
  4  H    0.169616
  5  H    0.169616
  6  H    0.169616
  7  H    0.169616
  8  H    0.169616
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  C    0.000000
  2  C    0.000000
  3  H    0.000000
  4  H    0.000000
  5  H    0.000000
  6  H    0.000000
  7  H    0.000000
  8  H    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=   111.3367
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=     0.0000  Tot=     0.0000
 Quadrupole moment (Debye-Ang):
   XX=   -15.0312   YY=   -15.0312   ZZ=   -15.6578
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (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 (Debye-Ang**3):
 XXXX=   -29.3876 YYYY=   -29.3876 ZZZZ=   -95.5426 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     1.3281 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -9.7959 XXZZ=   -19.6714 YYZZ=   -19.6714
 XXYZ=    -1.3281 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 4.182204578657D+01 E-N=-2.672527534038D+02  KE= 7.908444844927D+01
 Symmetry AG   KE= 3.900236822423D+01
 Symmetry BG   KE= 2.034433777962D+00
 Symmetry AU   KE= 1.761602213939D+00
 Symmetry BU   KE= 3.628604423314D+01
 Leave Link  601 at Tue Nov 21 14:29:02 2000, MaxMem=   62914560 cpu:       3.1
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Tue Nov 21 14:29:07 2000, MaxMem=   62914560 cpu:       4.5
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Nov 21 14:29:07 2000, MaxMem=   62914560 cpu:       0.0
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l703.exe)
 Compute integral first derivatives.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 1 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Tue Nov 21 14:29:08 2000, MaxMem=   62914560 cpu:       0.3
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l716.exe)
 Dipole        = 1.05709712D-16-4.99930773D-17 8.03049492D-16
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          6           0.000000000    0.000000000   -0.015176517
    2          6           0.000000000    0.000000000    0.015176517
    3          1          -0.013847608    0.000000000    0.005186732
    4          1           0.006923804    0.011992380    0.005186732
    5          1           0.006923804   -0.011992380    0.005186732
    6          1           0.013847608    0.000000000   -0.005186732
    7          1          -0.006923804    0.011992380   -0.005186732
    8          1          -0.006923804   -0.011992380   -0.005186732
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015176517 RMS     0.008594097
 Leave Link  716 at Tue Nov 21 14:29:08 2000, MaxMem=   62914560 cpu:       0.0
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.014786104 RMS     0.006845972
 Search for a local minimum.
 Step number   1 out of a maximum of  38
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
     Eigenvalues ---    0.00290   0.05435   0.05435   0.05435   0.05435
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.28876   0.32920   0.32920   0.32920
     Eigenvalues ---    0.32920   0.32920   0.329201000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 RFO step:  Lambda=-3.94036648D-03.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.02066882 RMS(Int)=  0.00001547
 Iteration  2 RMS(Cart)=  0.00002169 RMS(Int)=  0.00000033
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000033
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.90262  -0.00038   0.00000  -0.00131  -0.00131   2.90131
    R2        2.09193  -0.01479   0.00000  -0.04438  -0.04438   2.04754
    R3        2.09193  -0.01479   0.00000  -0.04438  -0.04438   2.04754
    R4        2.09193  -0.01479   0.00000  -0.04438  -0.04438   2.04754
    R5        2.09193  -0.01479   0.00000  -0.04438  -0.04438   2.04754
    R6        2.09193  -0.01479   0.00000  -0.04438  -0.04438   2.04754
    R7        2.09193  -0.01479   0.00000  -0.04438  -0.04438   2.04754
    A1        1.94081   0.00017   0.00000   0.00103   0.00103   1.94184
    A2        1.94081   0.00017   0.00000   0.00103   0.00103   1.94184
    A3        1.94081   0.00017   0.00000   0.00103   0.00103   1.94184
    A4        1.87952  -0.00018   0.00000  -0.00109  -0.00110   1.87842
    A5        1.87952  -0.00018   0.00000  -0.00109  -0.00110   1.87842
    A6        1.87952  -0.00018   0.00000  -0.00109  -0.00110   1.87842
    A7        1.94081   0.00017   0.00000   0.00103   0.00103   1.94184
    A8        1.94081   0.00017   0.00000   0.00103   0.00103   1.94184
    A9        1.94081   0.00017   0.00000   0.00103   0.00103   1.94184
   A10        1.87952  -0.00018   0.00000  -0.00109  -0.00110   1.87842
   A11        1.87952  -0.00018   0.00000  -0.00109  -0.00110   1.87842
   A12        1.87952  -0.00018   0.00000  -0.00109  -0.00110   1.87842
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D2       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D3        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D4       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D5        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D7        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D9       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
         Item               Value     Threshold  Converged?
 Maximum Force            0.014786     0.000450     NO
 RMS     Force            0.006846     0.000300     NO
 Maximum Displacement     0.042145     0.001800     NO
 RMS     Displacement     0.020669     0.001200     NO
 Predicted change in Energy=-1.946863D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Nov 21 14:29:10 2000, MaxMem=   62914560 cpu:       0.1
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l202.exe)
                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          6             0        0.000000    0.000000   -0.767653
    2          6             0        0.000000    0.000000    0.767653
    3          1             0        1.009780    0.000000   -1.160519
    4          1             0       -0.504890   -0.874495   -1.160519
    5          1             0       -0.504890    0.874495   -1.160519
    6          1             0       -1.009780    0.000000    1.160519
    7          1             0        0.504890   -0.874495    1.160519
    8          1             0        0.504890    0.874495    1.160519
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.535306   0.000000
     3  H    1.083513   2.176581   0.000000
     4  H    1.083513   2.176581   1.748991   0.000000
     5  H    1.083513   2.176581   1.748991   1.748991   0.000000
     6  H    2.176581   1.083513   3.076661   2.531181   2.531181
     7  H    2.176581   1.083513   2.531181   2.531181   3.076661
     8  H    2.176581   1.083513   2.531181   3.076661   2.531181
                    6          7          8
     6  H    0.000000
     7  H    1.748991   0.000000
     8  H    1.748991   1.748991   0.000000
 Stoichiometry    C2H6
 Framework group  D3D[C3(C.C),3SGD(H2)]
 Deg. of freedom    3
 Full point group                 D3D     NOp  12
 Largest Abelian subgroup         C2H     NOp   4
 Largest concise Abelian subgroup C2H     NOp   4
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          6             0        0.000000    0.000000    0.767653
    2          6             0        0.000000    0.000000   -0.767653
    3          1             0        0.000000    1.009780    1.160519
    4          1             0       -0.874495   -0.504890    1.160519
    5          1             0        0.874495   -0.504890    1.160519
    6          1             0        0.000000   -1.009780   -1.160519
    7          1             0       -0.874495    0.504890   -1.160519
    8          1             0        0.874495    0.504890   -1.160519
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     81.9647358     19.9203733     19.9203733
 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1
 Leave Link  202 at Tue Nov 21 14:29:11 2000, MaxMem=   62914560 cpu:       0.1
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l301.exe)
 Standard basis: D95 (6D, 10F)
 There are    12 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of BG  symmetry.
 There are     4 symmetry adapted basis functions of AU  symmetry.
 There are    12 symmetry adapted basis functions of BU  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.323.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    32 basis functions       72 primitive gaussians
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        42.3284244461 Hartrees.
 Leave Link  301 at Tue Nov 21 14:29:11 2000, MaxMem=   62914560 cpu:       0.2
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l302.exe)
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    32 RedAO= T  NBF=    12     4     4    12
 NBsUse=    32 1.00D-04 NBFU=    12     4     4    12
 Leave Link  302 at Tue Nov 21 14:29:16 2000, MaxMem=   62914560 cpu:       4.4
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Nov 21 14:29:19 2000, MaxMem=   62914560 cpu:       2.9
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l401.exe)
 Initial guess read from the read-write file:
 Guess basis functions will be translated to current atomic coordinates.
 Initial guess orbital symmetries:
       Occupied  (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
       Virtual   (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU)
                 (EU) (EG) (EG) (A2U) (A1G) (A2U) (A1G) (EU) (EU)
                 (EG) (EG) (A2U) (A1G) (A2U)
 Leave Link  401 at Tue Nov 21 14:29:20 2000, MaxMem=   62914560 cpu:       0.1
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l502.exe)
 IExCor=   0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000
 ScaDFX=  0.0000  0.0000  0.0000  0.0000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 Using DIIS extrapolation.
 Closed shell SCF:
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Integral symmetry usage will be decided dynamically.
 Keep R1 integrals in memory in canonical form, NReq=      948246.
 IEnd=      8576 IEndB=      8576 NGot=  62914560 MDV=  62771595
 LenX=  62771595
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 1 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

 Cycle   1  Pass 1  IDiag 1:
 E=-0.121534233391830D+03
 DIIS: error= 2.99D-03 at cycle   1.
 T=  113. Gap= 0.738 NK=0 IS=    1 IE=   32
          NO(<0.9)=   0  NV(>0.1)=   0   9.00e < EF 0.00e >EF  Err=0.0D+00
 RMSDP=8.81D-04 MaxDP=5.70D-03

 Cycle   2  Pass 1  IDiag 1:
 E=-0.121534763092017D+03 Delta-E=       -0.000529700188
 DIIS: error= 1.25D-03 at cycle   2.
 Coeff:-0.117D+00-0.883D+00
 RMSDP=2.28D-04 MaxDP=1.74D-03

 Cycle   3  Pass 1  IDiag 1:
 E=-0.121534806964997D+03 Delta-E=       -0.000043872980
 DIIS: error= 3.00D-04 at cycle   3.
 Coeff: 0.496D-01-0.113D+00-0.936D+00
 RMSDP=5.87D-05 MaxDP=4.91D-04

 Cycle   4  Pass 1  IDiag 1:
 E=-0.121534810422625D+03 Delta-E=       -0.000003457628
 DIIS: error= 3.31D-05 at cycle   4.
 Coeff:-0.673D-02 0.269D-01 0.150D+00-0.117D+01
 RMSDP=1.12D-05 MaxDP=5.25D-05

 Cycle   5  Pass 1  IDiag 1:
 E=-0.121534810466388D+03 Delta-E=       -0.000000043763
 DIIS: error= 6.09D-06 at cycle   5.
 Coeff: 0.738D-03-0.442D-02-0.211D-01 0.302D+00-0.128D+01
 RMSDP=2.63D-06 MaxDP=1.45D-05

 Cycle   6  Pass 1  IDiag 1:
 E=-0.121534810467781D+03 Delta-E=       -0.000000001394
 DIIS: error= 4.76D-07 at cycle   6.
 Coeff:-0.170D-03 0.105D-02 0.507D-02-0.761D-01 0.364D+00-0.129D+01
 RMSDP=3.31D-07 MaxDP=1.99D-06

 Cycle   7  Pass 1  IDiag 1:
 E=-0.121534810467794D+03 Delta-E=       -0.000000000012
 DIIS: error= 3.23D-08 at cycle   7.
 Coeff: 0.253D-04-0.158D-03-0.805D-03 0.119D-01-0.590D-01 0.266D+00
 Coeff:-0.122D+01
 RMSDP=3.75D-08 MaxDP=1.93D-07

 Cycle   8  Pass 1  IDiag 1:
 E=-0.121534810467794D+03 Delta-E=        0.000000000000
 DIIS: error= 4.50D-09 at cycle   8.
 Coeff:-0.351D-05 0.228D-04 0.116D-03-0.171D-02 0.874D-02-0.445D-01
 Coeff: 0.293D+00-0.126D+01
 RMSDP=5.21D-09 MaxDP=2.46D-08

 SCF Done:  E(RHF) =  -79.2063860217     A.U. after    8 cycles
             Convg  =    0.5212D-08             -V/T =  1.9992
             S**2   =   0.0000
 KE= 7.927225108217D+01 PE=-2.684196879720D+02 EE= 6.761262642206D+01
 Leave Link  502 at Tue Nov 21 14:29:21 2000, MaxMem=   62914560 cpu:       0.6
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Tue Nov 21 14:29:26 2000, MaxMem=   62914560 cpu:       4.5
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Nov 21 14:29:27 2000, MaxMem=   62914560 cpu:       0.0
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l703.exe)
 Compute integral first derivatives.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 1 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Tue Nov 21 14:29:27 2000, MaxMem=   62914560 cpu:       0.3
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l716.exe)
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          6           0.000000000    0.000000000   -0.000773555
    2          6           0.000000000    0.000000000    0.000773555
    3          1           0.001265399    0.000000000    0.000072085
    4          1          -0.000632700   -0.001095868    0.000072085
    5          1          -0.000632700    0.001095868    0.000072085
    6          1          -0.001265399    0.000000000   -0.000072085
    7          1           0.000632700   -0.001095868   -0.000072085
    8          1           0.000632700    0.001095868   -0.000072085
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001265399 RMS     0.000671918
 Leave Link  716 at Tue Nov 21 14:29:27 2000, MaxMem=   62914560 cpu:       0.0
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.001153152 RMS     0.000642384
 Search for a local minimum.
 Step number   2 out of a maximum of  38
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  1  2
 Trust test= 9.55D-01 RLast= 1.09D-01 DXMaxT set to 3.26D-01
     Eigenvalues ---    0.00290   0.05425   0.05425   0.05425   0.05425
     Eigenvalues ---    0.15987   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.28856   0.32920   0.32920   0.32920
     Eigenvalues ---    0.32920   0.32920   0.360271000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 RFO step:  Lambda=-1.75178642D-05.
 Quartic linear search produced a step of -0.06964.
 Iteration  1 RMS(Cart)=  0.00280320 RMS(Int)=  0.00000734
 Iteration  2 RMS(Cart)=  0.00000878 RMS(Int)=  0.00000264
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000264
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.90131   0.00056   0.00009   0.00169   0.00178   2.90309
    R2        2.04754   0.00115   0.00309  -0.00027   0.00282   2.05036
    R3        2.04754   0.00115   0.00309  -0.00027   0.00282   2.05036
    R4        2.04754   0.00115   0.00309  -0.00027   0.00282   2.05036
    R5        2.04754   0.00115   0.00309  -0.00027   0.00282   2.05036
    R6        2.04754   0.00115   0.00309  -0.00027   0.00282   2.05036
    R7        2.04754   0.00115   0.00309  -0.00027   0.00282   2.05036
    A1        1.94184  -0.00051  -0.00007  -0.00285  -0.00293   1.93891
    A2        1.94184  -0.00051  -0.00007  -0.00285  -0.00293   1.93891
    A3        1.94184  -0.00051  -0.00007  -0.00285  -0.00293   1.93891
    A4        1.87842   0.00054   0.00008   0.00303   0.00310   1.88153
    A5        1.87842   0.00054   0.00008   0.00303   0.00310   1.88153
    A6        1.87842   0.00054   0.00008   0.00303   0.00310   1.88153
    A7        1.94184  -0.00051  -0.00007  -0.00285  -0.00293   1.93891
    A8        1.94184  -0.00051  -0.00007  -0.00285  -0.00293   1.93891
    A9        1.94184  -0.00051  -0.00007  -0.00285  -0.00293   1.93891
   A10        1.87842   0.00054   0.00008   0.00303   0.00310   1.88153
   A11        1.87842   0.00054   0.00008   0.00303   0.00310   1.88153
   A12        1.87842   0.00054   0.00008   0.00303   0.00310   1.88153
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D2       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D3        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D4       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D5        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D7        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D9       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
         Item               Value     Threshold  Converged?
 Maximum Force            0.001153     0.000450     NO
 RMS     Force            0.000642     0.000300     NO
 Maximum Displacement     0.004793     0.001800     NO
 RMS     Displacement     0.002808     0.001200     NO
 Predicted change in Energy=-1.907432D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Nov 21 14:29:28 2000, MaxMem=   62914560 cpu:       0.1
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l202.exe)
                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          6             0        0.000000    0.000000   -0.768125
    2          6             0        0.000000    0.000000    0.768125
    3          1             0        1.012316    0.000000   -1.158571
    4          1             0       -0.506158   -0.876692   -1.158571
    5          1             0       -0.506158    0.876692   -1.158571
    6          1             0       -1.012316    0.000000    1.158571
    7          1             0        0.506158   -0.876692    1.158571
    8          1             0        0.506158    0.876692    1.158571
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.536249   0.000000
     3  H    1.085004   2.176451   0.000000
     4  H    1.085004   2.176451   1.753384   0.000000
     5  H    1.085004   2.176451   1.753384   1.753384   0.000000
     6  H    2.176451   1.085004   3.077058   2.528622   2.528622
     7  H    2.176451   1.085004   2.528622   2.528622   3.077058
     8  H    2.176451   1.085004   2.528622   3.077058   2.528622
                    6          7          8
     6  H    0.000000
     7  H    1.753384   0.000000
     8  H    1.753384   1.753384   0.000000
 Stoichiometry    C2H6
 Framework group  D3D[C3(C.C),3SGD(H2)]
 Deg. of freedom    3
 Full point group                 D3D     NOp  12
 Largest Abelian subgroup         C2H     NOp   4
 Largest concise Abelian subgroup C2H     NOp   4
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          6             0        0.000000    0.000000    0.768125
    2          6             0        0.000000    0.000000   -0.768125
    3          1             0        0.000000    1.012316    1.158571
    4          1             0       -0.876692   -0.506158    1.158571
    5          1             0        0.876692   -0.506158    1.158571
    6          1             0        0.000000   -1.012316   -1.158571
    7          1             0       -0.876692    0.506158   -1.158571
    8          1             0        0.876692    0.506158   -1.158571
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     81.5545605     19.9160114     19.9160114
 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1
 Leave Link  202 at Tue Nov 21 14:29:29 2000, MaxMem=   62914560 cpu:       0.1
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l301.exe)
 Standard basis: D95 (6D, 10F)
 There are    12 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of BG  symmetry.
 There are     4 symmetry adapted basis functions of AU  symmetry.
 There are    12 symmetry adapted basis functions of BU  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.323.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    32 basis functions       72 primitive gaussians
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        42.2938281307 Hartrees.
 Leave Link  301 at Tue Nov 21 14:29:29 2000, MaxMem=   62914560 cpu:       0.2
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l302.exe)
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    32 RedAO= T  NBF=    12     4     4    12
 NBsUse=    32 1.00D-04 NBFU=    12     4     4    12
 Leave Link  302 at Tue Nov 21 14:29:34 2000, MaxMem=   62914560 cpu:       4.4
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Nov 21 14:29:38 2000, MaxMem=   62914560 cpu:       2.9
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l401.exe)
 Initial guess read from the read-write file:
 Guess basis functions will be translated to current atomic coordinates.
 Initial guess orbital symmetries:
       Occupied  (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
       Virtual   (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU)
                 (EU) (EG) (EG) (A2U) (A1G) (A2U) (A1G) (EU) (EU)
                 (EG) (EG) (A2U) (A1G) (A2U)
 Leave Link  401 at Tue Nov 21 14:29:38 2000, MaxMem=   62914560 cpu:       0.1
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l502.exe)
 IExCor=   0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000
 ScaDFX=  0.0000  0.0000  0.0000  0.0000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 Using DIIS extrapolation.
 Closed shell SCF:
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Integral symmetry usage will be decided dynamically.
 Keep R1 integrals in memory in canonical form, NReq=      948246.
 IEnd=      8576 IEndB=      8576 NGot=  62914560 MDV=  62771595
 LenX=  62771595
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 1 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

 Cycle   1  Pass 1  IDiag 1:
 E=-0.121500230691781D+03
 DIIS: error= 3.46D-04 at cycle   1.
 RMSDP=8.00D-05 MaxDP=4.20D-04

 Cycle   2  Pass 1  IDiag 1:
 E=-0.121500234356043D+03 Delta-E=       -0.000003664262
 DIIS: error= 8.98D-05 at cycle   2.
 Coeff:-0.802D-01-0.920D+00
 RMSDP=1.80D-05 MaxDP=1.65D-04

 Cycle   3  Pass 1  IDiag 1:
 E=-0.121500234640380D+03 Delta-E=       -0.000000284337
 DIIS: error= 3.74D-05 at cycle   3.
 Coeff: 0.633D-01-0.131D+00-0.932D+00
 RMSDP=5.60D-06 MaxDP=5.00D-05

 Cycle   4  Pass 1  IDiag 1:
 E=-0.121500234670469D+03 Delta-E=       -0.000000030089
 DIIS: error= 4.81D-06 at cycle   4.
 Coeff:-0.122D-01 0.391D-01 0.206D+00-0.123D+01
 RMSDP=1.05D-06 MaxDP=9.61D-06

 Cycle   5  Pass 1  IDiag 1:
 E=-0.121500234671087D+03 Delta-E=       -0.000000000617
 DIIS: error= 7.85D-07 at cycle   5.
 Coeff: 0.128D-02-0.535D-02-0.263D-01 0.291D+00-0.126D+01
 RMSDP=2.03D-07 MaxDP=1.77D-06

 Cycle   6  Pass 1  IDiag 1:
 E=-0.121500234671103D+03 Delta-E=       -0.000000000017
 DIIS: error= 6.25D-08 at cycle   6.
 Coeff:-0.241D-03 0.105D-02 0.551D-02-0.676D-01 0.338D+00-0.128D+01
 RMSDP=2.32D-08 MaxDP=1.33D-07

 Cycle   7  Pass 1  IDiag 1:
 E=-0.121500234671104D+03 Delta-E=        0.000000000000
 DIIS: error= 5.01D-09 at cycle   7.
 Coeff: 0.343D-04-0.156D-03-0.804D-03 0.103D-01-0.529D-01 0.251D+00
 Coeff:-0.121D+01
 RMSDP=2.54D-09 MaxDP=1.17D-08

 SCF Done:  E(RHF) =  -79.2064065404     A.U. after    7 cycles
             Convg  =    0.2543D-08             -V/T =  1.9993
             S**2   =   0.0000
 KE= 7.925950680441D+01 PE=-2.683409866798D+02 EE= 6.758124520429D+01
 Leave Link  502 at Tue Nov 21 14:29:39 2000, MaxMem=   62914560 cpu:       0.5
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Tue Nov 21 14:29:44 2000, MaxMem=   62914560 cpu:       4.4
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Nov 21 14:29:44 2000, MaxMem=   62914560 cpu:       0.0
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l703.exe)
 Compute integral first derivatives.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 1 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Tue Nov 21 14:29:45 2000, MaxMem=   62914560 cpu:       0.3
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l716.exe)
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          6           0.000000000    0.000000000   -0.000662168
    2          6           0.000000000    0.000000000    0.000662168
    3          1           0.000005677    0.000000000    0.000015521
    4          1          -0.000002839   -0.000004917    0.000015521
    5          1          -0.000002839    0.000004917    0.000015521
    6          1          -0.000005677    0.000000000   -0.000015521
    7          1           0.000002839   -0.000004917   -0.000015521
    8          1           0.000002839    0.000004917   -0.000015521
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000662168 RMS     0.000191330
 Leave Link  716 at Tue Nov 21 14:29:45 2000, MaxMem=   62914560 cpu:       0.0
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000615604 RMS     0.000116836
 Search for a local minimum.
 Step number   3 out of a maximum of  38
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  1  2  3
 Trust test= 1.08D+00 RLast= 1.26D-02 DXMaxT set to 3.26D-01
     Eigenvalues ---    0.00290   0.05455   0.05455   0.05455   0.05455
     Eigenvalues ---    0.14948   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.27335   0.32920   0.32920   0.32920
     Eigenvalues ---    0.32920   0.32920   0.398231000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 RFO step:  Lambda=-1.38744235D-06.
 Quartic linear search produced a step of  0.04484.
 Iteration  1 RMS(Cart)=  0.00047731 RMS(Int)=  0.00000014
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000014
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.90309   0.00062   0.00008   0.00222   0.00230   2.90539
    R2        2.05036   0.00000   0.00013  -0.00006   0.00007   2.05043
    R3        2.05036   0.00000   0.00013  -0.00006   0.00007   2.05043
    R4        2.05036   0.00000   0.00013  -0.00006   0.00007   2.05043
    R5        2.05036   0.00000   0.00013  -0.00006   0.00007   2.05043
    R6        2.05036   0.00000   0.00013  -0.00006   0.00007   2.05043
    R7        2.05036   0.00000   0.00013  -0.00006   0.00007   2.05043
    A1        1.93891  -0.00002  -0.00013  -0.00009  -0.00022   1.93869
    A2        1.93891  -0.00002  -0.00013  -0.00009  -0.00022   1.93869
    A3        1.93891  -0.00002  -0.00013  -0.00009  -0.00022   1.93869
    A4        1.88153   0.00002   0.00014   0.00009   0.00023   1.88176
    A5        1.88153   0.00002   0.00014   0.00009   0.00023   1.88176
    A6        1.88153   0.00002   0.00014   0.00009   0.00023   1.88176
    A7        1.93891  -0.00002  -0.00013  -0.00009  -0.00022   1.93869
    A8        1.93891  -0.00002  -0.00013  -0.00009  -0.00022   1.93869
    A9        1.93891  -0.00002  -0.00013  -0.00009  -0.00022   1.93869
   A10        1.88153   0.00002   0.00014   0.00009   0.00023   1.88176
   A11        1.88153   0.00002   0.00014   0.00009   0.00023   1.88176
   A12        1.88153   0.00002   0.00014   0.00009   0.00023   1.88176
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D2       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D3        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D4       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D5        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D7        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D9       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
         Item               Value     Threshold  Converged?
 Maximum Force            0.000616     0.000450     NO
 RMS     Force            0.000117     0.000300     YES
 Maximum Displacement     0.001152     0.001800     YES
 RMS     Displacement     0.000477     0.001200     YES
 Predicted change in Energy=-7.315962D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Nov 21 14:29:46 2000, MaxMem=   62914560 cpu:       0.1
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l202.exe)
                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          6             0        0.000000    0.000000   -0.768734
    2          6             0        0.000000    0.000000    0.768734
    3          1             0        1.012435    0.000000   -1.158971
    4          1             0       -0.506217   -0.876794   -1.158971
    5          1             0       -0.506217    0.876794   -1.158971
    6          1             0       -1.012435    0.000000    1.158971
    7          1             0        0.506217   -0.876794    1.158971
    8          1             0        0.506217    0.876794    1.158971
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.537468   0.000000
     3  H    1.085038   2.177400   0.000000
     4  H    1.085038   2.177400   1.753588   0.000000
     5  H    1.085038   2.177400   1.753588   1.753588   0.000000
     6  H    2.177400   1.085038   3.077815   2.529402   2.529402
     7  H    2.177400   1.085038   2.529402   2.529402   3.077815
     8  H    2.177400   1.085038   2.529402   3.077815   2.529402
                    6          7          8
     6  H    0.000000
     7  H    1.753588   0.000000
     8  H    1.753588   1.753588   0.000000
 Stoichiometry    C2H6
 Framework group  D3D[C3(C.C),3SGD(H2)]
 Deg. of freedom    3
 Full point group                 D3D     NOp  12
 Largest Abelian subgroup         C2H     NOp   4
 Largest concise Abelian subgroup C2H     NOp   4
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          6             0        0.000000    0.000000    0.768734
    2          6             0        0.000000    0.000000   -0.768734
    3          1             0        0.000000    1.012435    1.158971
    4          1             0       -0.876794   -0.506217    1.158971
    5          1             0        0.876794   -0.506217    1.158971
    6          1             0        0.000000   -1.012435   -1.158971
    7          1             0       -0.876794    0.506217   -1.158971
    8          1             0        0.876794    0.506217   -1.158971
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     81.5355367     19.8934229     19.8934229
 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1
 Leave Link  202 at Tue Nov 21 14:29:47 2000, MaxMem=   62914560 cpu:       0.2
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l301.exe)
 Standard basis: D95 (6D, 10F)
 There are    12 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of BG  symmetry.
 There are     4 symmetry adapted basis functions of AU  symmetry.
 There are    12 symmetry adapted basis functions of BU  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.323.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    32 basis functions       72 primitive gaussians
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        42.2788935294 Hartrees.
 Leave Link  301 at Tue Nov 21 14:29:47 2000, MaxMem=   62914560 cpu:       0.2
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l302.exe)
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    32 RedAO= T  NBF=    12     4     4    12
 NBsUse=    32 1.00D-04 NBFU=    12     4     4    12
 Leave Link  302 at Tue Nov 21 14:29:52 2000, MaxMem=   62914560 cpu:       4.3
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Nov 21 14:29:56 2000, MaxMem=   62914560 cpu:       3.0
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l401.exe)
 Initial guess read from the read-write file:
 Guess basis functions will be translated to current atomic coordinates.
 Initial guess orbital symmetries:
       Occupied  (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
       Virtual   (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU)
                 (EU) (EG) (EG) (A2U) (A1G) (A2U) (A1G) (EU) (EU)
                 (EG) (EG) (A2U) (A1G) (A2U)
 Leave Link  401 at Tue Nov 21 14:29:56 2000, MaxMem=   62914560 cpu:       0.1
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l502.exe)
 IExCor=   0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000
 ScaDFX=  0.0000  0.0000  0.0000  0.0000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 Using DIIS extrapolation.
 Closed shell SCF:
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Integral symmetry usage will be decided dynamically.
 Keep R1 integrals in memory in canonical form, NReq=      948246.
 IEnd=      8576 IEndB=      8576 NGot=  62914560 MDV=  62771595
 LenX=  62771595
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 1 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

 Cycle   1  Pass 1  IDiag 1:
 E=-0.121485300428359D+03
 DIIS: error= 9.15D-05 at cycle   1.
 RMSDP=2.22D-05 MaxDP=1.34D-04

 Cycle   2  Pass 1  IDiag 1:
 E=-0.121485300702211D+03 Delta-E=       -0.000000273851
 DIIS: error= 2.49D-05 at cycle   2.
 Coeff: 0.713D-01-0.107D+01
 RMSDP=5.40D-06 MaxDP=3.62D-05

 Cycle   3  Pass 1  IDiag 1:
 E=-0.121485300724241D+03 Delta-E=       -0.000000022031
 DIIS: error= 1.22D-05 at cycle   3.
 Coeff: 0.643D-01-0.177D+00-0.887D+00
 RMSDP=1.80D-06 MaxDP=1.40D-05

 Cycle   4  Pass 1  IDiag 1:
 E=-0.121485300726579D+03 Delta-E=       -0.000000002337
 DIIS: error= 1.29D-06 at cycle   4.
 Coeff:-0.607D-02 0.651D-01 0.339D-01-0.109D+01
 RMSDP=5.54D-07 MaxDP=3.18D-06

 Cycle   5  Pass 1  IDiag 1:
 E=-0.121485300726676D+03 Delta-E=       -0.000000000097
 DIIS: error= 2.65D-07 at cycle   5.
 Coeff: 0.118D-02-0.189D-01 0.980D-03 0.370D+00-0.135D+01
 RMSDP=1.36D-07 MaxDP=8.69D-07

 Cycle   6  Pass 1  IDiag 1:
 E=-0.121485300726678D+03 Delta-E=       -0.000000000002
 DIIS: error= 2.08D-08 at cycle   6.
 Coeff:-0.302D-03 0.498D-02 0.109D-03-0.102D+00 0.397D+00-0.130D+01
 RMSDP=9.16D-09 MaxDP=4.76D-08

 SCF Done:  E(RHF) =  -79.2064071972     A.U. after    6 cycles
             Convg  =    0.9162D-08             -V/T =  1.9994
             S**2   =   0.0000
 KE= 7.925712915487D+01 PE=-2.683094490531D+02 EE= 6.756701917156D+01
 Leave Link  502 at Tue Nov 21 14:29:58 2000, MaxMem=   62914560 cpu:       0.5
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Tue Nov 21 14:30:02 2000, MaxMem=   62914560 cpu:       4.4
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Nov 21 14:30:03 2000, MaxMem=   62914560 cpu:       0.0
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l703.exe)
 Compute integral first derivatives.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 1 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Tue Nov 21 14:30:03 2000, MaxMem=   62914560 cpu:       0.3
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l716.exe)
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          6           0.000000000    0.000000000   -0.000017251
    2          6           0.000000000    0.000000000    0.000017251
    3          1          -0.000026679    0.000000000    0.000033445
    4          1           0.000013339    0.000023104    0.000033445
    5          1           0.000013339   -0.000023104    0.000033445
    6          1           0.000026679    0.000000000   -0.000033445
    7          1          -0.000013339    0.000023104   -0.000033445
    8          1          -0.000013339   -0.000023104   -0.000033445
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000033445 RMS     0.000021963
 Leave Link  716 at Tue Nov 21 14:30:04 2000, MaxMem=   62914560 cpu:       0.0
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000083083 RMS     0.000027153
 Search for a local minimum.
 Step number   4 out of a maximum of  38
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  1  2  3  4
 Trust test= 8.98D-01 RLast= 2.44D-03 DXMaxT set to 3.26D-01
     Eigenvalues ---    0.00290   0.05458   0.05458   0.05458   0.05458
     Eigenvalues ---    0.13225   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.32920   0.32920   0.32920   0.32920
     Eigenvalues ---    0.32920   0.34333   0.382401000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 RFO step:  Lambda=-5.72684351D-08.
 Quartic linear search produced a step of -0.09188.
 Iteration  1 RMS(Cart)=  0.00016978 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.90539  -0.00008  -0.00021   0.00004  -0.00017   2.90523
    R2        2.05043  -0.00004  -0.00001  -0.00010  -0.00011   2.05032
    R3        2.05043  -0.00004  -0.00001  -0.00010  -0.00011   2.05032
    R4        2.05043  -0.00004  -0.00001  -0.00010  -0.00011   2.05032
    R5        2.05043  -0.00004  -0.00001  -0.00010  -0.00011   2.05032
    R6        2.05043  -0.00004  -0.00001  -0.00010  -0.00011   2.05032
    R7        2.05043  -0.00004  -0.00001  -0.00010  -0.00011   2.05032
    A1        1.93869  -0.00002   0.00002  -0.00015  -0.00013   1.93856
    A2        1.93869  -0.00002   0.00002  -0.00015  -0.00013   1.93856
    A3        1.93869  -0.00002   0.00002  -0.00015  -0.00013   1.93856
    A4        1.88176   0.00002  -0.00002   0.00016   0.00013   1.88189
    A5        1.88176   0.00002  -0.00002   0.00016   0.00013   1.88189
    A6        1.88176   0.00002  -0.00002   0.00016   0.00013   1.88189
    A7        1.93869  -0.00002   0.00002  -0.00015  -0.00013   1.93856
    A8        1.93869  -0.00002   0.00002  -0.00015  -0.00013   1.93856
    A9        1.93869  -0.00002   0.00002  -0.00015  -0.00013   1.93856
   A10        1.88176   0.00002  -0.00002   0.00016   0.00013   1.88189
   A11        1.88176   0.00002  -0.00002   0.00016   0.00013   1.88189
   A12        1.88176   0.00002  -0.00002   0.00016   0.00013   1.88189
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D2       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D3        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D4       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
    D5        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D7        1.04720   0.00000   0.00000   0.00000   0.00000   1.04720
    D8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D9       -1.04720   0.00000   0.00000   0.00000   0.00000  -1.04720
         Item               Value     Threshold  Converged?
 Maximum Force            0.000083     0.000450     YES
 RMS     Force            0.000027     0.000300     YES
 Maximum Displacement     0.000364     0.001800     YES
 RMS     Displacement     0.000170     0.001200     YES
 Predicted change in Energy=-3.543294D-08
 Optimization completed.
    -- Stationary point found.
                         ----------------------------
                         !   Optimized Parameters   !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5375         -DE/DX =   -0.0001           !
 ! R2    R(1,3)                  1.085          -DE/DX =    0.               !
 ! R3    R(1,4)                  1.085          -DE/DX =    0.               !
 ! R4    R(1,5)                  1.085          -DE/DX =    0.               !
 ! R5    R(2,6)                  1.085          -DE/DX =    0.               !
 ! R6    R(2,7)                  1.085          -DE/DX =    0.               !
 ! R7    R(2,8)                  1.085          -DE/DX =    0.               !
 ! A1    A(2,1,3)              111.0788         -DE/DX =    0.               !
 ! A2    A(2,1,4)              111.0788         -DE/DX =    0.               !
 ! A3    A(2,1,5)              111.0788         -DE/DX =    0.               !
 ! A4    A(3,1,4)              107.8169         -DE/DX =    0.               !
 ! A5    A(3,1,5)              107.8169         -DE/DX =    0.               !
 ! A6    A(4,1,5)              107.8169         -DE/DX =    0.               !
 ! A7    A(1,2,6)              111.0788         -DE/DX =    0.               !
 ! A8    A(1,2,7)              111.0788         -DE/DX =    0.               !
 ! A9    A(1,2,8)              111.0788         -DE/DX =    0.               !
 ! A10   A(6,2,7)              107.8169         -DE/DX =    0.               !
 ! A11   A(6,2,8)              107.8169         -DE/DX =    0.               !
 ! A12   A(7,2,8)              107.8169         -DE/DX =    0.               !
 ! D1    D(3,1,2,6)            180.             -DE/DX =    0.               !
 ! D2    D(3,1,2,7)            -60.             -DE/DX =    0.               !
 ! D3    D(3,1,2,8)             60.             -DE/DX =    0.               !
 ! D4    D(4,1,2,6)            -60.             -DE/DX =    0.               !
 ! D5    D(4,1,2,7)             60.             -DE/DX =    0.               !
 ! D6    D(4,1,2,8)            180.             -DE/DX =    0.               !
 ! D7    D(5,1,2,6)             60.             -DE/DX =    0.               !
 ! D8    D(5,1,2,7)            180.             -DE/DX =    0.               !
 ! D9    D(5,1,2,8)            -60.             -DE/DX =    0.               !
 -----------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Nov 21 14:30:04 2000, MaxMem=   62914560 cpu:       0.1
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l202.exe)
                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          6             0        0.000000    0.000000   -0.768734
    2          6             0        0.000000    0.000000    0.768734
    3          1             0        1.012435    0.000000   -1.158971
    4          1             0       -0.506217   -0.876794   -1.158971
    5          1             0       -0.506217    0.876794   -1.158971
    6          1             0       -1.012435    0.000000    1.158971
    7          1             0        0.506217   -0.876794    1.158971
    8          1             0        0.506217    0.876794    1.158971
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.537468   0.000000
     3  H    1.085038   2.177400   0.000000
     4  H    1.085038   2.177400   1.753588   0.000000
     5  H    1.085038   2.177400   1.753588   1.753588   0.000000
     6  H    2.177400   1.085038   3.077815   2.529402   2.529402
     7  H    2.177400   1.085038   2.529402   2.529402   3.077815
     8  H    2.177400   1.085038   2.529402   3.077815   2.529402
                    6          7          8
     6  H    0.000000
     7  H    1.753588   0.000000
     8  H    1.753588   1.753588   0.000000
 Stoichiometry    C2H6
 Framework group  D3D[C3(C.C),3SGD(H2)]
 Deg. of freedom    3
 Full point group                 D3D     NOp  12
 Largest Abelian subgroup         C2H     NOp   4
 Largest concise Abelian subgroup C2H     NOp   4
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          6             0        0.000000    0.000000    0.768734
    2          6             0        0.000000    0.000000   -0.768734
    3          1             0        0.000000    1.012435    1.158971
    4          1             0       -0.876794   -0.506217    1.158971
    5          1             0        0.876794   -0.506217    1.158971
    6          1             0        0.000000   -1.012435   -1.158971
    7          1             0       -0.876794    0.506217   -1.158971
    8          1             0        0.876794    0.506217   -1.158971
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     81.5355367     19.8934229     19.8934229
 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1
 Leave Link  202 at Tue Nov 21 14:30:05 2000, MaxMem=   62914560 cpu:       0.2
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l601.exe)
 Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.

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

            Population analysis using the SCF density.

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

 Orbital Symmetries:
       Occupied  (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
       Virtual   (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU)
                 (EU) (EG) (EG) (A2U) (A1G) (A2U) (A1G) (EU) (EU)
                 (EG) (EG) (A2U) (A1G) (A2U)
  The electronic state is 1-A1G.
 Alpha  occ. eigenvalues --  -11.21284 -11.21227  -1.01913  -0.84625  -0.59690
 Alpha  occ. eigenvalues --   -0.59690  -0.50441  -0.48522  -0.48522
 Alpha virt. eigenvalues --    0.24994   0.27655   0.32385   0.32385   0.36875
 Alpha virt. eigenvalues --    0.36875   0.40050   0.45244   0.46773   0.46773
 Alpha virt. eigenvalues --    0.52211   0.52211   0.74942   1.09729   1.18731
 Alpha virt. eigenvalues --    1.32057   1.39067   1.39067   1.43280   1.43280
 Alpha virt. eigenvalues --    1.57705  23.93941  24.04949
     Molecular Orbital Coefficients
                           1         2         3         4         5
                       (A1G)--O  (A2U)--O  (A1G)--O  (A2U)--O   (EU)--O
     EIGENVALUES --   -11.21284 -11.21227  -1.01913  -0.84625  -0.59690
   1 1   C  1S          0.42484   0.42492  -0.08937  -0.07813   0.00000
   2        2S          0.30924   0.30935  -0.12019  -0.10558   0.00000
   3        3S          0.00370   0.00343   0.31792   0.27807   0.00000
   4        4S         -0.00071  -0.00122   0.25885   0.32121   0.00000
   5        5PX         0.00000   0.00000   0.00000   0.00000   0.00000
   6        5PY         0.00000   0.00000   0.00000   0.00000   0.36838
   7        5PZ        -0.00026   0.00023  -0.05767   0.14617   0.00000
   8        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
   9        6PY         0.00000   0.00000   0.00000   0.00000   0.07972
  10        6PZ        -0.00005   0.00023   0.01280  -0.00294   0.00000
  11 2   C  1S          0.42484  -0.42492  -0.08937   0.07813   0.00000
  12        2S          0.30924  -0.30935  -0.12019   0.10558   0.00000
  13        3S          0.00370  -0.00343   0.31792  -0.27807   0.00000
  14        4S         -0.00071   0.00122   0.25885  -0.32121   0.00000
  15        5PX         0.00000   0.00000   0.00000   0.00000   0.00000
  16        5PY         0.00000   0.00000   0.00000   0.00000   0.36838
  17        5PZ         0.00026   0.00023   0.05767   0.14617   0.00000
  18        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
  19        6PY         0.00000   0.00000   0.00000   0.00000   0.07972
  20        6PZ         0.00005   0.00023  -0.01280  -0.00294   0.00000
  21 3   H  1S          0.00030   0.00035   0.08665   0.11589   0.17976
  22        2S          0.00020   0.00013   0.00343   0.03564   0.12748
  23 4   H  1S          0.00030   0.00035   0.08665   0.11589  -0.08988
  24        2S          0.00020   0.00013   0.00343   0.03564  -0.06374
  25 5   H  1S          0.00030   0.00035   0.08665   0.11589  -0.08988
  26        2S          0.00020   0.00013   0.00343   0.03564  -0.06374
  27 6   H  1S          0.00030  -0.00035   0.08665  -0.11589  -0.17976
  28        2S          0.00020  -0.00013   0.00343  -0.03564  -0.12748
  29 7   H  1S          0.00030  -0.00035   0.08665  -0.11589   0.08988
  30        2S          0.00020  -0.00013   0.00343  -0.03564   0.06374
  31 8   H  1S          0.00030  -0.00035   0.08665  -0.11589   0.08988
  32        2S          0.00020  -0.00013   0.00343  -0.03564   0.06374
                           6         7         8         9        10
                        (EU)--O  (A1G)--O   (EG)--O   (EG)--O  (A2U)--V
     EIGENVALUES --    -0.59690  -0.50441  -0.48522  -0.48522   0.24994
   1 1   C  1S          0.00000   0.01062   0.00000   0.00000  -0.04766
   2        2S          0.00000   0.01486   0.00000   0.00000  -0.06228
   3        3S          0.00000  -0.04198   0.00000   0.00000   0.02556
   4        4S          0.00000  -0.05169   0.00000   0.00000   2.35501
   5        5PX         0.36838   0.00000   0.00000   0.37107   0.00000
   6        5PY         0.00000   0.00000   0.37107   0.00000   0.00000
   7        5PZ         0.00000   0.48005   0.00000   0.00000  -0.05388
   8        6PX         0.07972   0.00000   0.00000   0.10540   0.00000
   9        6PY         0.00000   0.00000   0.10540   0.00000   0.00000
  10        6PZ         0.00000   0.11172   0.00000   0.00000  -1.57163
  11 2   C  1S          0.00000   0.01062   0.00000   0.00000   0.04766
  12        2S          0.00000   0.01486   0.00000   0.00000   0.06228
  13        3S          0.00000  -0.04198   0.00000   0.00000  -0.02556
  14        4S          0.00000  -0.05169   0.00000   0.00000  -2.35501
  15        5PX         0.36838   0.00000   0.00000  -0.37107   0.00000
  16        5PY         0.00000   0.00000  -0.37107   0.00000   0.00000
  17        5PZ         0.00000  -0.48005   0.00000   0.00000  -0.05388
  18        6PX         0.07972   0.00000   0.00000  -0.10540   0.00000
  19        6PY         0.00000   0.00000  -0.10540   0.00000   0.00000
  20        6PZ         0.00000  -0.11172   0.00000   0.00000  -1.57163
  21 3   H  1S          0.00000   0.07829   0.21243   0.00000   0.00599
  22        2S          0.00000   0.08618   0.19615   0.00000  -0.12856
  23 4   H  1S         -0.15568   0.07829  -0.10621  -0.18397   0.00599
  24        2S         -0.11040   0.08618  -0.09807  -0.16987  -0.12856
  25 5   H  1S          0.15568   0.07829  -0.10621   0.18397   0.00599
  26        2S          0.11040   0.08618  -0.09807   0.16987  -0.12856
  27 6   H  1S          0.00000   0.07829   0.21243   0.00000  -0.00599
  28        2S          0.00000   0.08618   0.19615   0.00000   0.12856
  29 7   H  1S         -0.15568   0.07829  -0.10621   0.18397  -0.00599
  30        2S         -0.11040   0.08618  -0.09807   0.16987   0.12856
  31 8   H  1S          0.15568   0.07829  -0.10621  -0.18397  -0.00599
  32        2S          0.11040   0.08618  -0.09807  -0.16987   0.12856
                          11        12        13        14        15
                       (A1G)--V   (EG)--V   (EG)--V   (EU)--V   (EU)--V
     EIGENVALUES --     0.27655   0.32385   0.32385   0.36875   0.36875
   1 1   C  1S         -0.04700   0.00000   0.00000   0.00000   0.00000
   2        2S         -0.06494   0.00000   0.00000   0.00000   0.00000
   3        3S          0.12807   0.00000   0.00000   0.00000   0.00000
   4        4S          1.97108   0.00000   0.00000   0.00000   0.00000
   5        5PX         0.00000   0.09301   0.00000   0.13574   0.00000
   6        5PY         0.00000   0.00000   0.09301   0.00000  -0.13574
   7        5PZ         0.08604   0.00000   0.00000   0.00000   0.00000
   8        6PX         0.00000   2.46968   0.00000   1.23586   0.00000
   9        6PY         0.00000   0.00000   2.46968   0.00000  -1.23586
  10        6PZ         0.84650   0.00000   0.00000   0.00000   0.00000
  11 2   C  1S         -0.04700   0.00000   0.00000   0.00000   0.00000
  12        2S         -0.06494   0.00000   0.00000   0.00000   0.00000
  13        3S          0.12807   0.00000   0.00000   0.00000   0.00000
  14        4S          1.97108   0.00000   0.00000   0.00000   0.00000
  15        5PX         0.00000  -0.09301   0.00000   0.13574   0.00000
  16        5PY         0.00000   0.00000  -0.09301   0.00000  -0.13574
  17        5PZ        -0.08604   0.00000   0.00000   0.00000   0.00000
  18        6PX         0.00000  -2.46968   0.00000   1.23586   0.00000
  19        6PY         0.00000   0.00000  -2.46968   0.00000  -1.23586
  20        6PZ        -0.84650   0.00000   0.00000   0.00000   0.00000
  21 3   H  1S          0.00477   0.00000  -0.03337   0.00000   0.11734
  22        2S         -0.93642   0.00000  -1.63419   0.00000   1.47592
  23 4   H  1S          0.00477   0.02890   0.01668   0.10162  -0.05867
  24        2S         -0.93642   1.41525   0.81710   1.27819  -0.73796
  25 5   H  1S          0.00477  -0.02890   0.01668  -0.10162  -0.05867
  26        2S         -0.93642  -1.41525   0.81710  -1.27819  -0.73796
  27 6   H  1S          0.00477   0.00000  -0.03337   0.00000  -0.11734
  28        2S         -0.93642   0.00000  -1.63419   0.00000  -1.47592
  29 7   H  1S          0.00477  -0.02890   0.01668   0.10162   0.05867
  30        2S         -0.93642  -1.41525   0.81710   1.27819   0.73796
  31 8   H  1S          0.00477   0.02890   0.01668  -0.10162   0.05867
  32        2S         -0.93642   1.41525   0.81710  -1.27819   0.73796
                          16        17        18        19        20
                       (A2U)--V  (A1G)--V   (EU)--V   (EU)--V   (EG)--V
     EIGENVALUES --     0.40050   0.45244   0.46773   0.46773   0.52211
   1 1   C  1S         -0.02562   0.02650   0.00000   0.00000   0.00000
   2        2S         -0.03364   0.04007   0.00000   0.00000   0.00000
   3        3S         -0.01685  -0.18560   0.00000   0.00000   0.00000
   4        4S          2.03265   0.12226   0.00000   0.00000   0.00000
   5        5PX         0.00000   0.00000   0.00000   0.66928   0.00000
   6        5PY         0.00000   0.00000   0.66928   0.00000   0.69628
   7        5PZ         0.28067  -0.53681   0.00000   0.00000   0.00000
   8        6PX         0.00000   0.00000   0.00000  -0.44733   0.00000
   9        6PY         0.00000   0.00000  -0.44733   0.00000  -0.67499
  10        6PZ         1.23214   0.85170   0.00000   0.00000   0.00000
  11 2   C  1S          0.02562   0.02650   0.00000   0.00000   0.00000
  12        2S          0.03364   0.04007   0.00000   0.00000   0.00000
  13        3S          0.01685  -0.18560   0.00000   0.00000   0.00000
  14        4S         -2.03265   0.12226   0.00000   0.00000   0.00000
  15        5PX         0.00000   0.00000   0.00000   0.66928   0.00000
  16        5PY         0.00000   0.00000   0.66928   0.00000  -0.69628
  17        5PZ         0.28067   0.53681   0.00000   0.00000   0.00000
  18        6PX         0.00000   0.00000   0.00000  -0.44733   0.00000
  19        6PY         0.00000   0.00000  -0.44733   0.00000   0.67499
  20        6PZ         1.23214  -0.85170   0.00000   0.00000   0.00000
  21 3   H  1S         -0.03169  -0.07712   0.06763   0.00000   0.09060
  22        2S         -1.31742   0.18813  -0.28644   0.00000  -0.42991
  23 4   H  1S         -0.03169  -0.07712  -0.03381  -0.05857  -0.04530
  24        2S         -1.31742   0.18813   0.14322   0.24806   0.21495
  25 5   H  1S         -0.03169  -0.07712  -0.03381   0.05857  -0.04530
  26        2S         -1.31742   0.18813   0.14322  -0.24806   0.21495
  27 6   H  1S          0.03169  -0.07712  -0.06763   0.00000   0.09060
  28        2S          1.31742   0.18813   0.28644   0.00000  -0.42991
  29 7   H  1S          0.03169  -0.07712   0.03381  -0.05857  -0.04530
  30        2S          1.31742   0.18813  -0.14322   0.24806   0.21495
  31 8   H  1S          0.03169  -0.07712   0.03381   0.05857  -0.04530
  32        2S          1.31742   0.18813  -0.14322  -0.24806   0.21495
                          21        22        23        24        25
                        (EG)--V  (A2U)--V  (A1G)--V  (A2U)--V  (A1G)--V
     EIGENVALUES --     0.52211   0.74942   1.09729   1.18731   1.32057
   1 1   C  1S          0.00000  -0.05968   0.07004   0.10954   0.08270
   2        2S          0.00000  -0.08905   0.13478   0.19266   0.13731
   3        3S          0.00000   0.36442  -1.39653  -1.77411  -0.97396
   4        4S          0.00000   0.50379   2.97316   5.55490   1.80761
   5        5PX         0.69628   0.00000   0.00000   0.00000   0.00000
   6        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
   7        5PZ         0.00000  -0.91658   0.31793  -0.35704  -0.19634
   8        6PX        -0.67499   0.00000   0.00000   0.00000   0.00000
   9        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  10        6PZ         0.00000   0.95066   0.30742  -0.41484   0.36584
  11 2   C  1S          0.00000   0.05968   0.07004  -0.10954   0.08270
  12        2S          0.00000   0.08905   0.13478  -0.19266   0.13731
  13        3S          0.00000  -0.36442  -1.39653   1.77411  -0.97396
  14        4S          0.00000  -0.50379   2.97316  -5.55490   1.80761
  15        5PX        -0.69628   0.00000   0.00000   0.00000   0.00000
  16        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
  17        5PZ         0.00000  -0.91658  -0.31793  -0.35704   0.19634
  18        6PX         0.67499   0.00000   0.00000   0.00000   0.00000
  19        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        6PZ         0.00000   0.95066  -0.30742  -0.41484  -0.36584
  21 3   H  1S          0.00000  -0.02701  -0.24448   0.11146   0.51592
  22        2S          0.00000  -0.48064  -0.79313  -1.09069  -0.81240
  23 4   H  1S         -0.07846  -0.02701  -0.24448   0.11146   0.51592
  24        2S          0.37231  -0.48064  -0.79313  -1.09069  -0.81240
  25 5   H  1S          0.07846  -0.02701  -0.24448   0.11146   0.51592
  26        2S         -0.37231  -0.48064  -0.79313  -1.09069  -0.81240
  27 6   H  1S          0.00000   0.02701  -0.24448  -0.11146   0.51592
  28        2S          0.00000   0.48064  -0.79313   1.09069  -0.81240
  29 7   H  1S          0.07846   0.02701  -0.24448  -0.11146   0.51592
  30        2S         -0.37231   0.48064  -0.79313   1.09069  -0.81240
  31 8   H  1S         -0.07846   0.02701  -0.24448  -0.11146   0.51592
  32        2S          0.37231   0.48064  -0.79313   1.09069  -0.81240
                          26        27        28        29        30
                        (EU)--V   (EU)--V   (EG)--V   (EG)--V  (A2U)--V
     EIGENVALUES --     1.39067   1.39067   1.43280   1.43280   1.57705
   1 1   C  1S          0.00000   0.00000   0.00000   0.00000  -0.00339
   2        2S          0.00000   0.00000   0.00000   0.00000   0.01210
   3        3S          0.00000   0.00000   0.00000   0.00000  -0.63161
   4        4S          0.00000   0.00000   0.00000   0.00000   2.62057
   5        5PX        -0.38223   0.00000  -0.47527   0.00000   0.00000
   6        5PY         0.00000   0.38223   0.00000   0.47527   0.00000
   7        5PZ         0.00000   0.00000   0.00000   0.00000   0.07868
   8        6PX         0.94613   0.00000   0.86904   0.00000   0.00000
   9        6PY         0.00000  -0.94613   0.00000  -0.86904   0.00000
  10        6PZ         0.00000   0.00000   0.00000   0.00000  -1.30900
  11 2   C  1S          0.00000   0.00000   0.00000   0.00000   0.00339
  12        2S          0.00000   0.00000   0.00000   0.00000  -0.01210
  13        3S          0.00000   0.00000   0.00000   0.00000   0.63161
  14        4S          0.00000   0.00000   0.00000   0.00000  -2.62057
  15        5PX        -0.38223   0.00000   0.47527   0.00000   0.00000
  16        5PY         0.00000   0.38223   0.00000  -0.47527   0.00000
  17        5PZ         0.00000   0.00000   0.00000   0.00000   0.07868
  18        6PX         0.94613   0.00000  -0.86904   0.00000   0.00000
  19        6PY         0.00000  -0.94613   0.00000   0.86904   0.00000
  20        6PZ         0.00000   0.00000   0.00000   0.00000  -1.30900
  21 3   H  1S          0.00000  -0.87374   0.00000  -0.86679  -0.64850
  22        2S          0.00000   1.65244   0.00000   1.25120   0.39557
  23 4   H  1S         -0.75668   0.43687  -0.75066   0.43339  -0.64850
  24        2S          1.43105  -0.82622   1.08357  -0.62560   0.39557
  25 5   H  1S          0.75668   0.43687   0.75066   0.43339  -0.64850
  26        2S         -1.43105  -0.82622  -1.08357  -0.62560   0.39557
  27 6   H  1S          0.00000   0.87374   0.00000  -0.86679   0.64850
  28        2S          0.00000  -1.65244   0.00000   1.25120  -0.39557
  29 7   H  1S         -0.75668  -0.43687   0.75066   0.43339   0.64850
  30        2S          1.43105   0.82622  -1.08357  -0.62560  -0.39557
  31 8   H  1S          0.75668  -0.43687  -0.75066   0.43339   0.64850
  32        2S         -1.43105   0.82622   1.08357  -0.62560  -0.39557
                          31        32
                       (A1G)--V  (A2U)--V
     EIGENVALUES --    23.93941  24.04949
   1 1   C  1S         -1.24667  -1.24659
   2        2S          1.36453   1.37223
   3        3S         -0.34409  -0.37843
   4        4S          0.45710   0.73321
   5        5PX         0.00000   0.00000
   6        5PY         0.00000   0.00000
   7        5PZ        -0.00061  -0.00485
   8        6PX         0.00000   0.00000
   9        6PY         0.00000   0.00000
  10        6PZ         0.06577  -0.10806
  11 2   C  1S         -1.24667   1.24659
  12        2S          1.36453  -1.37223
  13        3S         -0.34409   0.37843
  14        4S          0.45710  -0.73321
  15        5PX         0.00000   0.00000
  16        5PY         0.00000   0.00000
  17        5PZ         0.00061  -0.00485
  18        6PX         0.00000   0.00000
  19        6PY         0.00000   0.00000
  20        6PZ        -0.06577  -0.10806
  21 3   H  1S          0.02781   0.00954
  22        2S         -0.13881  -0.10602
  23 4   H  1S          0.02781   0.00954
  24        2S         -0.13881  -0.10602
  25 5   H  1S          0.02781   0.00954
  26        2S         -0.13881  -0.10602
  27 6   H  1S          0.02781  -0.00954
  28        2S         -0.13881   0.10602
  29 7   H  1S          0.02781  -0.00954
  30        2S         -0.13881   0.10602
  31 8   H  1S          0.02781  -0.00954
  32        2S         -0.13881   0.10602
      DENSITY MATRIX.
                           1         2         3         4         5
   1 1   C  1S          0.75049
   2        2S          0.56394   0.43427
   3        3S         -0.09511  -0.13197   0.36037
   4        4S         -0.09919  -0.13278   0.34755   0.34570
   5        5PX         0.00000   0.00000   0.00000   0.00000   0.54679
   6        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
   7        5PZ        -0.00236  -0.00275   0.00432   0.01442   0.00000
   8        6PX         0.00000   0.00000   0.00000   0.00000   0.13696
   9        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  10        6PZ         0.00070   0.00098  -0.00288  -0.00681   0.00000
  11 2   C  1S          0.00386   0.00516  -0.01403   0.00326   0.00000
  12        2S          0.00516   0.00690  -0.01878   0.00439   0.00000
  13        3S         -0.01403  -0.01878   0.05104  -0.00970   0.00000
  14        4S          0.00326   0.00439  -0.00970  -0.06700   0.00000
  15        5PX         0.00000   0.00000   0.00000   0.00000  -0.00398
  16        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
  17        5PZ        -0.04292  -0.05869   0.15827   0.17338   0.00000
  18        6PX         0.00000   0.00000   0.00000   0.00000  -0.01949
  19        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        6PZ         0.00061   0.00055  -0.00039   0.00303   0.00000
  21 3   H  1S         -0.03138  -0.04257   0.11297   0.11121   0.00000
  22        2S         -0.00407  -0.00558   0.01477   0.01576   0.00000
  23 4   H  1S         -0.03138  -0.04257   0.11297   0.11121  -0.25122
  24        2S         -0.00407  -0.00558   0.01477   0.01576  -0.20741
  25 5   H  1S         -0.03138  -0.04257   0.11297   0.11121   0.25122
  26        2S         -0.00407  -0.00558   0.01477   0.01576   0.20741
  27 6   H  1S          0.00423   0.00593  -0.01593  -0.03768   0.00000
  28        2S          0.00685   0.00931  -0.02487  -0.03002   0.00000
  29 7   H  1S          0.00423   0.00593  -0.01593  -0.03768   0.02183
  30        2S          0.00685   0.00931  -0.02487  -0.03002   0.04472
  31 8   H  1S          0.00423   0.00593  -0.01593  -0.03768  -0.02183
  32        2S          0.00685   0.00931  -0.02487  -0.03002  -0.04472
                           6         7         8         9        10
   6        5PY         0.54679
   7        5PZ         0.00000   0.51027
   8        6PX         0.00000   0.00000   0.03493
   9        6PY         0.13696   0.00000   0.00000   0.03493
  10        6PZ         0.00000   0.10492   0.00000   0.00000   0.02531
  11 2   C  1S          0.00000   0.04292   0.00000   0.00000  -0.00061
  12        2S          0.00000   0.05869   0.00000   0.00000  -0.00055
  13        3S          0.00000  -0.15827   0.00000   0.00000   0.00039
  14        4S          0.00000  -0.17338   0.00000   0.00000  -0.00303
  15        5PX         0.00000   0.00000  -0.01949   0.00000   0.00000
  16        5PY        -0.00398   0.00000   0.00000  -0.01949   0.00000
  17        5PZ         0.00000  -0.42481   0.00000   0.00000  -0.10664
  18        6PX         0.00000   0.00000  -0.00951   0.00000   0.00000
  19        6PY        -0.01949   0.00000   0.00000  -0.00951   0.00000
  20        6PZ         0.00000  -0.10664   0.00000   0.00000  -0.02527
  21 3   H  1S          0.29009   0.09905   0.00000   0.07344   0.01903
  22        2S          0.23949   0.09276   0.00000   0.06167   0.01913
  23 4   H  1S         -0.14504   0.09905  -0.06360  -0.03672   0.01903
  24        2S         -0.11975   0.09276  -0.05341  -0.03084   0.01913
  25 5   H  1S         -0.14504   0.09905   0.06360  -0.03672   0.01903
  26        2S         -0.11975   0.09276   0.05341  -0.03084   0.01913
  27 6   H  1S          0.02521   0.03129   0.00000   0.01612   0.02039
  28        2S          0.05164   0.07193   0.00000   0.02102   0.01955
  29 7   H  1S         -0.01260   0.03129   0.01396  -0.00806   0.02039
  30        2S         -0.02582   0.07193   0.01821  -0.01051   0.01955
  31 8   H  1S         -0.01260   0.03129  -0.01396  -0.00806   0.02039
  32        2S         -0.02582   0.07193  -0.01821  -0.01051   0.01955
                          11        12        13        14        15
  11 2   C  1S          0.75049
  12        2S          0.56394   0.43427
  13        3S         -0.09511  -0.13197   0.36037
  14        4S         -0.09919  -0.13278   0.34755   0.34570
  15        5PX         0.00000   0.00000   0.00000   0.00000   0.54679
  16        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
  17        5PZ         0.00236   0.00275  -0.00432  -0.01442   0.00000
  18        6PX         0.00000   0.00000   0.00000   0.00000   0.13696
  19        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        6PZ        -0.00070  -0.00098   0.00288   0.00681   0.00000
  21 3   H  1S          0.00423   0.00593  -0.01593  -0.03768   0.00000
  22        2S          0.00685   0.00931  -0.02487  -0.03002   0.00000
  23 4   H  1S          0.00423   0.00593  -0.01593  -0.03768   0.02183
  24        2S          0.00685   0.00931  -0.02487  -0.03002   0.04472
  25 5   H  1S          0.00423   0.00593  -0.01593  -0.03768  -0.02183
  26        2S          0.00685   0.00931  -0.02487  -0.03002  -0.04472
  27 6   H  1S         -0.03138  -0.04257   0.11297   0.11121   0.00000
  28        2S         -0.00407  -0.00558   0.01477   0.01576   0.00000
  29 7   H  1S         -0.03138  -0.04257   0.11297   0.11121  -0.25122
  30        2S         -0.00407  -0.00558   0.01477   0.01576  -0.20741
  31 8   H  1S         -0.03138  -0.04257   0.11297   0.11121   0.25122
  32        2S         -0.00407  -0.00558   0.01477   0.01576   0.20741
                          16        17        18        19        20
  16        5PY         0.54679
  17        5PZ         0.00000   0.51027
  18        6PX         0.00000   0.00000   0.03493
  19        6PY         0.13696   0.00000   0.00000   0.03493
  20        6PZ         0.00000   0.10492   0.00000   0.00000   0.02531
  21 3   H  1S         -0.02521  -0.03129   0.00000  -0.01612  -0.02039
  22        2S         -0.05164  -0.07193   0.00000  -0.02102  -0.01955
  23 4   H  1S          0.01260  -0.03129   0.01396   0.00806  -0.02039
  24        2S          0.02582  -0.07193   0.01821   0.01051  -0.01955
  25 5   H  1S          0.01260  -0.03129  -0.01396   0.00806  -0.02039
  26        2S          0.02582  -0.07193  -0.01821   0.01051  -0.01955
  27 6   H  1S         -0.29009  -0.09905   0.00000  -0.07344  -0.01903
  28        2S         -0.23949  -0.09276   0.00000  -0.06167  -0.01913
  29 7   H  1S          0.14504  -0.09905  -0.06360   0.03672  -0.01903
  30        2S          0.11975  -0.09276  -0.05341   0.03084  -0.01913
  31 8   H  1S          0.14504  -0.09905   0.06360   0.03672  -0.01903
  32        2S          0.11975  -0.09276   0.05341   0.03084  -0.01913
                          21        22        23        24        25
  21 3   H  1S          0.20901
  22        2S          0.15151   0.12687
  23 4   H  1S         -0.02330  -0.04223   0.20901
  24        2S         -0.04223  -0.03731   0.15151   0.12687
  25 5   H  1S         -0.02330  -0.04223  -0.02330  -0.04223   0.20901
  26        2S         -0.04223  -0.03731  -0.04223  -0.03731   0.15151
  27 6   H  1S          0.02604   0.04333  -0.01239  -0.01292  -0.01239
  28        2S          0.04333   0.05678  -0.01292  -0.00988  -0.01292
  29 7   H  1S         -0.01239  -0.01292  -0.01239  -0.01292   0.02604
  30        2S         -0.01292  -0.00988  -0.01292  -0.00988   0.04333
  31 8   H  1S         -0.01239  -0.01292   0.02604   0.04333  -0.01239
  32        2S         -0.01292  -0.00988   0.04333   0.05678  -0.01292
                          26        27        28        29        30
  26        2S          0.12687
  27 6   H  1S         -0.01292   0.20901
  28        2S         -0.00988   0.15151   0.12687
  29 7   H  1S          0.04333  -0.02330  -0.04223   0.20901
  30        2S          0.05678  -0.04223  -0.03731   0.15151   0.12687
  31 8   H  1S         -0.01292  -0.02330  -0.04223  -0.02330  -0.04223
  32        2S         -0.00988  -0.04223  -0.03731  -0.04223  -0.03731
                          31        32
  31 8   H  1S          0.20901
  32        2S          0.15151   0.12687
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   C  1S          0.75049
   2        2S          0.47619   0.43427
   3        3S         -0.03162  -0.05625   0.36037
   4        4S         -0.01568  -0.02576   0.27201   0.34570
   5        5PX         0.00000   0.00000   0.00000   0.00000   0.54679
   6        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
   7        5PZ         0.00000   0.00000   0.00000   0.00000   0.00000
   8        6PX         0.00000   0.00000   0.00000   0.00000   0.07379
   9        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  10        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  11 2   C  1S          0.00000   0.00000  -0.00012   0.00015   0.00000
  12        2S          0.00000   0.00000  -0.00018   0.00024   0.00000
  13        3S         -0.00012  -0.00018   0.00629  -0.00283   0.00000
  14        4S          0.00015   0.00024  -0.00283  -0.03508   0.00000
  15        5PX         0.00000   0.00000   0.00000   0.00000  -0.00050
  16        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
  17        5PZ        -0.00157  -0.00252   0.04030   0.04963   0.00000
  18        6PX         0.00000   0.00000   0.00000   0.00000  -0.00491
  19        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        6PZ         0.00006   0.00006  -0.00020   0.00193   0.00000
  21 3   H  1S         -0.00100  -0.00153   0.03051   0.04165   0.00000
  22        2S         -0.00035  -0.00058   0.00705   0.01111   0.00000
  23 4   H  1S         -0.00100  -0.00153   0.03051   0.04165   0.08794
  24        2S         -0.00035  -0.00058   0.00705   0.01111   0.06045
  25 5   H  1S         -0.00100  -0.00153   0.03051   0.04165   0.08794
  26        2S         -0.00035  -0.00058   0.00705   0.01111   0.06045
  27 6   H  1S          0.00000   0.00000  -0.00011  -0.00284   0.00000
  28        2S          0.00007   0.00011  -0.00225  -0.00743   0.00000
  29 7   H  1S          0.00000   0.00000  -0.00011  -0.00284  -0.00029
  30        2S          0.00007   0.00011  -0.00225  -0.00743  -0.00266
  31 8   H  1S          0.00000   0.00000  -0.00011  -0.00284  -0.00029
  32        2S          0.00007   0.00011  -0.00225  -0.00743  -0.00266
                           6         7         8         9        10
   6        5PY         0.54679
   7        5PZ         0.00000   0.51027
   8        6PX         0.00000   0.00000   0.03493
   9        6PY         0.07379   0.00000   0.00000   0.03493
  10        6PZ         0.00000   0.05653   0.00000   0.00000   0.02531
  11 2   C  1S          0.00000  -0.00157   0.00000   0.00000   0.00006
  12        2S          0.00000  -0.00252   0.00000   0.00000   0.00006
  13        3S          0.00000   0.04030   0.00000   0.00000  -0.00020
  14        4S          0.00000   0.04963   0.00000   0.00000   0.00193
  15        5PX         0.00000   0.00000  -0.00491   0.00000   0.00000
  16        5PY        -0.00050   0.00000   0.00000  -0.00491   0.00000
  17        5PZ         0.00000   0.13714   0.00000   0.00000   0.01392
  18        6PX         0.00000   0.00000  -0.00586   0.00000   0.00000
  19        6PY        -0.00491   0.00000   0.00000  -0.00586   0.00000
  20        6PZ         0.00000   0.01392   0.00000   0.00000  -0.00051
  21 3   H  1S          0.11725   0.01543   0.00000   0.02967   0.00296
  22        2S          0.08060   0.01203   0.00000   0.03496   0.00418
  23 4   H  1S          0.02931   0.01543   0.02225   0.00742   0.00296
  24        2S          0.02015   0.01203   0.02622   0.00874   0.00418
  25 5   H  1S          0.02931   0.01543   0.02225   0.00742   0.00296
  26        2S          0.02015   0.01203   0.02622   0.00874   0.00418
  27 6   H  1S         -0.00039  -0.00092   0.00000  -0.00185  -0.00446
  28        2S         -0.00355  -0.00940   0.00000  -0.00491  -0.00870
  29 7   H  1S         -0.00010  -0.00092  -0.00139  -0.00046  -0.00446
  30        2S         -0.00089  -0.00940  -0.00368  -0.00123  -0.00870
  31 8   H  1S         -0.00010  -0.00092  -0.00139  -0.00046  -0.00446
  32        2S         -0.00089  -0.00940  -0.00368  -0.00123  -0.00870
                          11        12        13        14        15
  11 2   C  1S          0.75049
  12        2S          0.47619   0.43427
  13        3S         -0.03162  -0.05625   0.36037
  14        4S         -0.01568  -0.02576   0.27201   0.34570
  15        5PX         0.00000   0.00000   0.00000   0.00000   0.54679
  16        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
  17        5PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  18        6PX         0.00000   0.00000   0.00000   0.00000   0.07379
  19        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  21 3   H  1S          0.00000   0.00000  -0.00011  -0.00284   0.00000
  22        2S          0.00007   0.00011  -0.00225  -0.00743   0.00000
  23 4   H  1S          0.00000   0.00000  -0.00011  -0.00284  -0.00029
  24        2S          0.00007   0.00011  -0.00225  -0.00743  -0.00266
  25 5   H  1S          0.00000   0.00000  -0.00011  -0.00284  -0.00029
  26        2S          0.00007   0.00011  -0.00225  -0.00743  -0.00266
  27 6   H  1S         -0.00100  -0.00153   0.03051   0.04165   0.00000
  28        2S         -0.00035  -0.00058   0.00705   0.01111   0.00000
  29 7   H  1S         -0.00100  -0.00153   0.03051   0.04165   0.08794
  30        2S         -0.00035  -0.00058   0.00705   0.01111   0.06045
  31 8   H  1S         -0.00100  -0.00153   0.03051   0.04165   0.08794
  32        2S         -0.00035  -0.00058   0.00705   0.01111   0.06045
                          16        17        18        19        20
  16        5PY         0.54679
  17        5PZ         0.00000   0.51027
  18        6PX         0.00000   0.00000   0.03493
  19        6PY         0.07379   0.00000   0.00000   0.03493
  20        6PZ         0.00000   0.05653   0.00000   0.00000   0.02531
  21 3   H  1S         -0.00039  -0.00092   0.00000  -0.00185  -0.00446
  22        2S         -0.00355  -0.00940   0.00000  -0.00491  -0.00870
  23 4   H  1S         -0.00010  -0.00092  -0.00139  -0.00046  -0.00446
  24        2S         -0.00089  -0.00940  -0.00368  -0.00123  -0.00870
  25 5   H  1S         -0.00010  -0.00092  -0.00139  -0.00046  -0.00446
  26        2S         -0.00089  -0.00940  -0.00368  -0.00123  -0.00870
  27 6   H  1S          0.11725   0.01543   0.00000   0.02967   0.00296
  28        2S          0.08060   0.01203   0.00000   0.03496   0.00418
  29 7   H  1S          0.02931   0.01543   0.02225   0.00742   0.00296
  30        2S          0.02015   0.01203   0.02622   0.00874   0.00418
  31 8   H  1S          0.02931   0.01543   0.02225   0.00742   0.00296
  32        2S          0.02015   0.01203   0.02622   0.00874   0.00418
                          21        22        23        24        25
  21 3   H  1S          0.20901
  22        2S          0.10349   0.12687
  23 4   H  1S         -0.00045  -0.00604   0.20901
  24        2S         -0.00604  -0.01407   0.10349   0.12687
  25 5   H  1S         -0.00045  -0.00604  -0.00045  -0.00604   0.20901
  26        2S         -0.00604  -0.01407  -0.00604  -0.01407   0.10349
  27 6   H  1S          0.00000   0.00024   0.00000  -0.00034   0.00000
  28        2S          0.00024   0.00282  -0.00034  -0.00130  -0.00034
  29 7   H  1S          0.00000  -0.00034   0.00000  -0.00034   0.00000
  30        2S         -0.00034  -0.00130  -0.00034  -0.00130   0.00024
  31 8   H  1S          0.00000  -0.00034   0.00000   0.00024   0.00000
  32        2S         -0.00034  -0.00130   0.00024   0.00282  -0.00034
                          26        27        28        29        30
  26        2S          0.12687
  27 6   H  1S         -0.00034   0.20901
  28        2S         -0.00130   0.10349   0.12687
  29 7   H  1S          0.00024  -0.00045  -0.00604   0.20901
  30        2S          0.00282  -0.00604  -0.01407   0.10349   0.12687
  31 8   H  1S         -0.00034  -0.00045  -0.00604  -0.00045  -0.00604
  32        2S         -0.00130  -0.00604  -0.01407  -0.00604  -0.01407
                          31        32
  31 8   H  1S          0.20901
  32        2S          0.10349   0.12687
     Gross orbital populations:
                           1
   1 1   C  1S          1.17406
   2        2S          0.82004
   3        3S          0.69338
   4        4S          0.71781
   5        5PX         0.90604
   6        5PY         0.90604
   7        5PZ         0.85513
   8        6PX         0.18475
   9        6PY         0.18475
  10        6PZ         0.07906
  11 2   C  1S          1.17406
  12        2S          0.82004
  13        3S          0.69338
  14        4S          0.71781
  15        5PX         0.90604
  16        5PY         0.90604
  17        5PZ         0.85513
  18        6PX         0.18475
  19        6PY         0.18475
  20        6PZ         0.07906
  21 3   H  1S          0.52346
  22        2S          0.30285
  23 4   H  1S          0.52346
  24        2S          0.30285
  25 5   H  1S          0.52346
  26        2S          0.30285
  27 6   H  1S          0.52346
  28        2S          0.30285
  29 7   H  1S          0.52346
  30        2S          0.30285
  31 8   H  1S          0.52346
  32        2S          0.30285
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
  1  C    5.235880   0.273235   0.383937   0.383937   0.383937  -0.046617
  2  C    0.273235   5.235880  -0.046617  -0.046617  -0.046617   0.383937
  3  H    0.383937  -0.046617   0.542868  -0.026601  -0.026601   0.003306
  4  H    0.383937  -0.046617  -0.026601   0.542868  -0.026601  -0.001993
  5  H    0.383937  -0.046617  -0.026601  -0.026601   0.542868  -0.001993
  6  H   -0.046617   0.383937   0.003306  -0.001993  -0.001993   0.542868
  7  H   -0.046617   0.383937  -0.001993  -0.001993   0.003306  -0.026601
  8  H   -0.046617   0.383937  -0.001993   0.003306  -0.001993  -0.026601
              7          8
  1  C   -0.046617  -0.046617
  2  C    0.383937   0.383937
  3  H   -0.001993  -0.001993
  4  H   -0.001993   0.003306
  5  H    0.003306  -0.001993
  6  H   -0.026601  -0.026601
  7  H    0.542868  -0.026601
  8  H   -0.026601   0.542868
 Total atomic charges:
              1
  1  C   -0.521077
  2  C   -0.521077
  3  H    0.173692
  4  H    0.173692
  5  H    0.173692
  6  H    0.173692
  7  H    0.173692
  8  H    0.173692
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  C    0.000000
  2  C    0.000000
  3  H    0.000000
  4  H    0.000000
  5  H    0.000000
  6  H    0.000000
  7  H    0.000000
  8  H    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=   109.7363
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=     0.0000  Tot=     0.0000
 Quadrupole moment (Debye-Ang):
   XX=   -14.8996   YY=   -14.8996   ZZ=   -15.4879
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (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 (Debye-Ang**3):
 XXXX=   -28.3279 YYYY=   -28.3279 ZZZZ=   -93.6844 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     1.2332 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -9.4426 XXZZ=   -19.2611 YYZZ=   -19.2611
 XXYZ=    -1.2332 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 4.227889352943D+01 E-N=-2.683094489338D+02  KE= 7.925712915487D+01
 Symmetry AG   KE= 3.905787411208D+01
 Symmetry BG   KE= 2.070922687064D+00
 Symmetry AU   KE= 1.788396236286D+00
 Symmetry BU   KE= 3.633993611943D+01
 Leave Link  601 at Tue Nov 21 14:30:09 2000, MaxMem=   62914560 cpu:       3.1
 (Enter /usr/local4w/packages/COMSoft/gaussian/alpha/g98.SA7/g98/l9999.exe)
 Final structure in terms of initial Z-matrix:
 C
 C,1,RCC
 H,1,RCH,2,ACCH
 H,1,RCH,2,ACCH,3,120.,0
 H,1,RCH,2,ACCH,3,-120.,0
 H,2,RCH,1,ACCH,3,180.,0
 H,2,RCH,1,ACCH,6,120.,0
 H,2,RCH,1,ACCH,6,-120.,0
      Variables:
 RCH=1.08503836
 RCC=1.53746837
 ACCH=111.07884003

 Test job not archived.
 1\1\GINC-VOLGA\FOpt\RHF\D95\C2H6\OCCHIGRO\21-Nov-2000\0\\#P HF/D95 6D
 10F GFINPUT OPT TEST POP=FULL\\orbitali dell' etene\\0,1\C,0.,0.,-0.76
 87341832\C,0.,0.,0.7687341832\H,1.0124345635,0.,-1.1589706536\H,-0.506
 2172818,-0.8767940517,-1.1589706536\H,-0.5062172818,0.8767940517,-1.15
 89706536\H,-1.0124345635,0.,1.1589706536\H,0.5062172818,-0.8767940517,
 1.1589706536\H,0.5062172818,0.8767940517,1.1589706536\\Version=DEC-AXP
 -OSF/1-G98RevA.7\State=1-A1G\HF=-79.2064072\RMSD=9.162e-09\RMSF=2.196e
 -05\Dipole=0.,0.,0.\PG=D03D [C3(C1.C1),3SGD(H2)]\\@


 THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN
 ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER.
 -- UNCLE ESEK, "CENTURY MAGAZINE", 1885
 Job cpu time:  0 days  0 hours  1 minutes 13.8 seconds.
 File lengths (MBytes):  RWF=   11 Int=    0 D2E=    0 Chk=    8 Scr=    1
 Normal termination of Gaussian 98.