Entering Gaussian System, Link 0=/gaussian01b1/g01/g01
Initial command:
/gaussian01b1/g01/l1.exe /work2/Gau-20988.inp -scrdir=/work2/
Entering Link 1 = /gaussian01b1/g01/l1.exe PID= 29366.
Copyright (c) 1988,1990,1992,1993,1995,1998,2001 Gaussian, Inc.
All Rights Reserved.
This is part of the private, development version of the
Gaussian(R) 01 system of programs. It is based on the
the Gaussian 98(TM) system (copyright 1998 Gaussian, Inc.),
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 01, Development Version (Revision B.01)
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.,
K. N. Kudin, J. C. Burant, J. M. Millam, R. E. Stratmann, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, S. Iyengar,
G. A. Petersson, M. Ehara, K. Toyota, H. Nakatsuji, C. Adamo,
J. Jaramillo, R. Cammi, C. Pomelli, J. Ochterski, P. Y. Ayala,
K. Morokuma, P. Salvador, J. J. Dannenberg, S. Dapprich,
A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck,
K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul,
S. Clifford, J. Cioslowski, 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, 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, 2001.
*************************************************
Gaussian 01: IBM64-RS6000-G01RevB.01 20-Dec-2001
16-Mar-2004
*************************************************
%int=/work2/graham_crco5_d3h_72_1
%d2e=/work2/graham_crco5_d3h_72_1
%scr=/work2/graham_crco5_d3h_72_1
%rwf=/work2/graham_crco5_d3h_72_1,1900MB,/work2/gaw4_1,1900MB
%chk=/scratch/graham_crco5_d3h_72_1
%mem=40000000
%nprocshare=4
Will use up to 4 processors via shared memory.
----------------------------------------------------------------------
#P CAS(6,8,nroot=2)/SDD extrabasis guess=read nosymm freq iop(5/7=-1)
pop=full gfinput iop(5/17=30000200) iop(10/10=600005)
----------------------------------------------------------------------
1/10=4,30=1,38=1/1,3;
2/15=1,17=6,18=5,40=1/2;
3/5=17,6=7,10=1,16=1,24=10,25=1,32=1,94=-2/1,2,3;
4/5=1,7=6,17=6,18=8/1,5;
5/5=2,7=-1,17=30000200,28=2,38=6/10;
8/6=4,10=90,11=11,27=498073600/1;
11/31=1,42=1,45=1/1;
10/6=1,10=600005,28=2,29=1,31=1/3;
6/7=3,18=1,28=1/1;
7/8=1,10=1,25=1,30=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
Leave Link 1 at Tue Mar 16 11:33:14 2004, MaxMem= 40000000 cpu: .6
(Enter /gaussian01b1/g01/l101.exe)
-----------------
CrCO5 at D3H CoIn
-----------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Cr 0. 0. 0.
C 0. 2.07475 0.
O 0. 3.19557 0.
C 1.79679 -1.03738 0.
O 2.76745 -1.59779 0.
C -1.79679 -1.03738 0.
O -2.76745 -1.59779 0.
C 0. 0. 2.01236
O 0. 0. 3.13827
C 0. 0. -2.01236
O 0. 0. -3.13827
Selected isotopes:
Cr1-52,C2-12,O3-16,C4-12,O5-16,C6-12,O7-16,C8-12,O9-16,C10-12,O11-16
AtmWgt= 51.9405097 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000
AtmWgt= 15.9949146
Leave Link 101 at Tue Mar 16 11:33:15 2004, MaxMem= 40000000 cpu: .2
(Enter /gaussian01b1/g01/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 43 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Tue Mar 16 11:33:16 2004, MaxMem= 40000000 cpu: .2
(Enter /gaussian01b1/g01/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 24 0 .000000 .000000 .000000
2 6 0 .000000 2.074751 .000000
3 8 0 .000000 3.195571 .000000
4 6 0 1.796787 -1.037376 .000000
5 8 0 2.767446 -1.597786 .000000
6 6 0 -1.796787 -1.037376 .000000
7 8 0 -2.767446 -1.597786 .000000
8 6 0 .000000 .000000 2.012363
9 8 0 .000000 .000000 3.138271
10 6 0 .000000 .000000 -2.012363
11 8 0 .000000 .000000 -3.138271
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Cr .000000
2 C 2.074751 .000000
3 O 3.195571 1.120820 .000000
4 C 2.074751 3.593575 4.598509 .000000
5 O 3.195571 4.598509 5.534892 1.120820 .000000
6 C 2.074751 3.593575 4.598509 3.593575 4.598509
7 O 3.195571 4.598509 5.534892 4.598509 5.534891
8 C 2.012363 2.890363 3.776411 2.890363 3.776411
9 O 3.138271 3.762092 4.478886 3.762092 4.478886
10 C 2.012363 2.890363 3.776411 2.890363 3.776411
11 O 3.138271 3.762092 4.478886 3.762092 4.478886
6 7 8 9 10
6 C .000000
7 O 1.120820 .000000
8 C 2.890363 3.776411 .000000
9 O 3.762092 4.478886 1.125908 .000000
10 C 2.890363 3.776411 4.024726 5.150634 .000000
11 O 3.762092 4.478886 5.150634 6.276542 1.125908
11
11 O .000000
Symmetry turned off by external request.
Stoichiometry C5CrO5
Framework group D3H[O(Cr),C3(OC.CO),3C2(.CO)]
Deg. of freedom 4
Full point group D3H NOp 12
Rotational constants (GHZ): .7835698 .6878384 .6878383
Leave Link 202 at Tue Mar 16 11:33:16 2004, MaxMem= 40000000 cpu: .2
(Enter /gaussian01b1/g01/l301.exe)
Standard basis: SDD (6D, 10F)
Centers: 2 4 6 8 10
D 1 1.00
Exponent= .750000000 Coefficients= 1.000000000
****
Centers: 3 5 7 9 11
D 1 1.00
Exponent= .850000000 Coefficients= 1.000000000
****
AO basis set in the form of general basis input:
1 0
S 3 1.00 .000000000000
.1405345000D+02 .8856240000D+00
.1173521800D+02 -.1030132000D+01
.5904915000D+01 -.8267290000D+00
S 1 1.00 .000000000000
.1634665000D+01 .1000000000D+01
S 1 1.00 .000000000000
.6629310000D+00 .1000000000D+01
S 1 1.00 .000000000000
.9780000000D-01 .1000000000D+01
S 1 1.00 .000000000000
.3770500000D-01 .1000000000D+01
S 1 1.00 .000000000000
.1000000000D-01 .1000000000D+01
P 2 1.00 .000000000000
.5131766400D+02 .2967200000D-01
.9321498000D+01 -.1012760000D+01
P 2 1.00 .000000000000
.3741121000D+01 .2577460000D+00
.1510214000D+01 .7859170000D+00
P 1 1.00 .000000000000
.5379560000D+00 .1000000000D+01
P 1 1.00 .000000000000
.9340800000D-01 .1000000000D+01
P 1 1.00 .000000000000
.2664500000D-01 .1000000000D+01
D 4 1.00 .000000000000
.2678143900D+02 .3497000000D-01
.8231640000D+01 .1721950000D+00
.2781645000D+01 .4270320000D+00
.9036780000D+00 .5929390000D+00
D 1 1.00 .000000000000
.2492580000D+00 .1000000000D+01
D 1 1.00 .000000000000
.7000000000D-01 .1000000000D+01
F 1 1.00 .000000000000
.1600000000D+01 .1000000000D+01
****
2 0
S 6 1.00 .000000000000
.4232610000D+04 .2029000000D-02
.6348820000D+03 .1553500000D-01
.1460970000D+03 .7541100000D-01
.4249740000D+02 .2571210000D+00
.1418920000D+02 .5965550000D+00
.1966600000D+01 .2425170000D+00
S 1 1.00 .000000000000
.5147700000D+01 .1000000000D+01
S 1 1.00 .000000000000
.4962000000D+00 .1000000000D+01
S 1 1.00 .000000000000
.1533000000D+00 .1000000000D+01
P 4 1.00 .000000000000
.1815570000D+02 .1853400000D-01
.3986400000D+01 .1154420000D+00
.1142900000D+01 .3862060000D+00
.3594000000D+00 .6400890000D+00
P 1 1.00 .000000000000
.1146000000D+00 .1000000000D+01
D 1 1.00 .000000000000
.7500000000D+00 .1000000000D+01
****
3 0
S 6 1.00 .000000000000
.7816540000D+04 .2031000000D-02
.1175820000D+04 .1543600000D-01
.2731880000D+03 .7377100000D-01
.8116960000D+02 .2476060000D+00
.2718360000D+02 .6118320000D+00
.3413600000D+01 .2412050000D+00
S 1 1.00 .000000000000
.9532200000D+01 .1000000000D+01
S 1 1.00 .000000000000
.9398000000D+00 .1000000000D+01
S 1 1.00 .000000000000
.2846000000D+00 .1000000000D+01
P 4 1.00 .000000000000
.3518320000D+02 .1958000000D-01
.7904000000D+01 .1241890000D+00
.2305100000D+01 .3947270000D+00
.7171000000D+00 .6273750000D+00
P 1 1.00 .000000000000
.2137000000D+00 .1000000000D+01
D 1 1.00 .000000000000
.8500000000D+00 .1000000000D+01
****
4 0
S 6 1.00 .000000000000
.4232610000D+04 .2029000000D-02
.6348820000D+03 .1553500000D-01
.1460970000D+03 .7541100000D-01
.4249740000D+02 .2571210000D+00
.1418920000D+02 .5965550000D+00
.1966600000D+01 .2425170000D+00
S 1 1.00 .000000000000
.5147700000D+01 .1000000000D+01
S 1 1.00 .000000000000
.4962000000D+00 .1000000000D+01
S 1 1.00 .000000000000
.1533000000D+00 .1000000000D+01
P 4 1.00 .000000000000
.1815570000D+02 .1853400000D-01
.3986400000D+01 .1154420000D+00
.1142900000D+01 .3862060000D+00
.3594000000D+00 .6400890000D+00
P 1 1.00 .000000000000
.1146000000D+00 .1000000000D+01
D 1 1.00 .000000000000
.7500000000D+00 .1000000000D+01
****
5 0
S 6 1.00 .000000000000
.7816540000D+04 .2031000000D-02
.1175820000D+04 .1543600000D-01
.2731880000D+03 .7377100000D-01
.8116960000D+02 .2476060000D+00
.2718360000D+02 .6118320000D+00
.3413600000D+01 .2412050000D+00
S 1 1.00 .000000000000
.9532200000D+01 .1000000000D+01
S 1 1.00 .000000000000
.9398000000D+00 .1000000000D+01
S 1 1.00 .000000000000
.2846000000D+00 .1000000000D+01
P 4 1.00 .000000000000
.3518320000D+02 .1958000000D-01
.7904000000D+01 .1241890000D+00
.2305100000D+01 .3947270000D+00
.7171000000D+00 .6273750000D+00
P 1 1.00 .000000000000
.2137000000D+00 .1000000000D+01
D 1 1.00 .000000000000
.8500000000D+00 .1000000000D+01
****
6 0
S 6 1.00 .000000000000
.4232610000D+04 .2029000000D-02
.6348820000D+03 .1553500000D-01
.1460970000D+03 .7541100000D-01
.4249740000D+02 .2571210000D+00
.1418920000D+02 .5965550000D+00
.1966600000D+01 .2425170000D+00
S 1 1.00 .000000000000
.5147700000D+01 .1000000000D+01
S 1 1.00 .000000000000
.4962000000D+00 .1000000000D+01
S 1 1.00 .000000000000
.1533000000D+00 .1000000000D+01
P 4 1.00 .000000000000
.1815570000D+02 .1853400000D-01
.3986400000D+01 .1154420000D+00
.1142900000D+01 .3862060000D+00
.3594000000D+00 .6400890000D+00
P 1 1.00 .000000000000
.1146000000D+00 .1000000000D+01
D 1 1.00 .000000000000
.7500000000D+00 .1000000000D+01
****
7 0
S 6 1.00 .000000000000
.7816540000D+04 .2031000000D-02
.1175820000D+04 .1543600000D-01
.2731880000D+03 .7377100000D-01
.8116960000D+02 .2476060000D+00
.2718360000D+02 .6118320000D+00
.3413600000D+01 .2412050000D+00
S 1 1.00 .000000000000
.9532200000D+01 .1000000000D+01
S 1 1.00 .000000000000
.9398000000D+00 .1000000000D+01
S 1 1.00 .000000000000
.2846000000D+00 .1000000000D+01
P 4 1.00 .000000000000
.3518320000D+02 .1958000000D-01
.7904000000D+01 .1241890000D+00
.2305100000D+01 .3947270000D+00
.7171000000D+00 .6273750000D+00
P 1 1.00 .000000000000
.2137000000D+00 .1000000000D+01
D 1 1.00 .000000000000
.8500000000D+00 .1000000000D+01
****
8 0
S 6 1.00 .000000000000
.4232610000D+04 .2029000000D-02
.6348820000D+03 .1553500000D-01
.1460970000D+03 .7541100000D-01
.4249740000D+02 .2571210000D+00
.1418920000D+02 .5965550000D+00
.1966600000D+01 .2425170000D+00
S 1 1.00 .000000000000
.5147700000D+01 .1000000000D+01
S 1 1.00 .000000000000
.4962000000D+00 .1000000000D+01
S 1 1.00 .000000000000
.1533000000D+00 .1000000000D+01
P 4 1.00 .000000000000
.1815570000D+02 .1853400000D-01
.3986400000D+01 .1154420000D+00
.1142900000D+01 .3862060000D+00
.3594000000D+00 .6400890000D+00
P 1 1.00 .000000000000
.1146000000D+00 .1000000000D+01
D 1 1.00 .000000000000
.7500000000D+00 .1000000000D+01
****
9 0
S 6 1.00 .000000000000
.7816540000D+04 .2031000000D-02
.1175820000D+04 .1543600000D-01
.2731880000D+03 .7377100000D-01
.8116960000D+02 .2476060000D+00
.2718360000D+02 .6118320000D+00
.3413600000D+01 .2412050000D+00
S 1 1.00 .000000000000
.9532200000D+01 .1000000000D+01
S 1 1.00 .000000000000
.9398000000D+00 .1000000000D+01
S 1 1.00 .000000000000
.2846000000D+00 .1000000000D+01
P 4 1.00 .000000000000
.3518320000D+02 .1958000000D-01
.7904000000D+01 .1241890000D+00
.2305100000D+01 .3947270000D+00
.7171000000D+00 .6273750000D+00
P 1 1.00 .000000000000
.2137000000D+00 .1000000000D+01
D 1 1.00 .000000000000
.8500000000D+00 .1000000000D+01
****
10 0
S 6 1.00 .000000000000
.4232610000D+04 .2029000000D-02
.6348820000D+03 .1553500000D-01
.1460970000D+03 .7541100000D-01
.4249740000D+02 .2571210000D+00
.1418920000D+02 .5965550000D+00
.1966600000D+01 .2425170000D+00
S 1 1.00 .000000000000
.5147700000D+01 .1000000000D+01
S 1 1.00 .000000000000
.4962000000D+00 .1000000000D+01
S 1 1.00 .000000000000
.1533000000D+00 .1000000000D+01
P 4 1.00 .000000000000
.1815570000D+02 .1853400000D-01
.3986400000D+01 .1154420000D+00
.1142900000D+01 .3862060000D+00
.3594000000D+00 .6400890000D+00
P 1 1.00 .000000000000
.1146000000D+00 .1000000000D+01
D 1 1.00 .000000000000
.7500000000D+00 .1000000000D+01
****
11 0
S 6 1.00 .000000000000
.7816540000D+04 .2031000000D-02
.1175820000D+04 .1543600000D-01
.2731880000D+03 .7377100000D-01
.8116960000D+02 .2476060000D+00
.2718360000D+02 .6118320000D+00
.3413600000D+01 .2412050000D+00
S 1 1.00 .000000000000
.9532200000D+01 .1000000000D+01
S 1 1.00 .000000000000
.9398000000D+00 .1000000000D+01
S 1 1.00 .000000000000
.2846000000D+00 .1000000000D+01
P 4 1.00 .000000000000
.3518320000D+02 .1958000000D-01
.7904000000D+01 .1241890000D+00
.2305100000D+01 .3947270000D+00
.7171000000D+00 .6273750000D+00
P 1 1.00 .000000000000
.2137000000D+00 .1000000000D+01
D 1 1.00 .000000000000
.8500000000D+00 .1000000000D+01
****
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
209 basis functions 375 primitive gaussians
42 alpha electrons 42 beta electrons
nuclear repulsion energy 568.1473433775 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.0000
ScaDFX= .0000 .0000 .0000 .0000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
Leave Link 301 at Tue Mar 16 11:33:17 2004, MaxMem= 40000000 cpu: .2
(Enter /gaussian01b1/g01/l302.exe)
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 3655 NPrTT= 15099 LenC2= 3399 LenP2D= 9793.
LDataN: DoStor=F MaxTD1= 6 Len= 172
LDataN: DoStor=T MaxTD1= 6 Len= 172
The smallest eigenvalue of the overlap matrix is 5.127D-04
NBasis= 209 RedAO= F NBF= 209
NBsUse= 209 1.00D-04 NBFU= 209
Leave Link 302 at Tue Mar 16 11:33:21 2004, MaxMem= 40000000 cpu: 1.8
(Enter /gaussian01b1/g01/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 16 11:33:21 2004, MaxMem= 40000000 cpu: .2
(Enter /gaussian01b1/g01/l401.exe)
Initial guess read from the checkpoint file:
/scratch/graham_crco5_d3h_72_1.chk
Guess basis will be translated and rotated to current coordinates.
Leave Link 401 at Tue Mar 16 11:33:25 2004, MaxMem= 40000000 cpu: 1.0
(Enter /gaussian01b1/g01/l405.exe)
Truncation Level= 99999
a= 3 b= 0 c= 5
a=N/2 - s b=2s c=n- (a+b)
no. active orbitals (n) 8
no. active ELECTRONS (N)= 6
IRREPS TO BE RETAINED = 1
GROUP IRREP. MULT. TABLE
1
IRREP. LABELS FOR ORBITALS
1 1 1 1 1 1 1 1
BOTTOM WEIGHT= 12 TOP WEIGHT= 42
PRIMARY BASIS FUNCTION= 1 2 3 1 2 3
2 SYMMETRY TYPE = 1
1 2 3
1 2 4
3 SYMMETRY TYPE = 1
1 2 4
1 2 4
4 SYMMETRY TYPE = 1
1 2 3
1 3 4
5 SYMMETRY TYPE = 1
1 2 3
1 2 5
6 SYMMETRY TYPE = 1
1 2 4
1 3 4
7 SYMMETRY TYPE = 1
1 2 4
1 2 5
8 SYMMETRY TYPE = 1
1 2 3
2 3 4
9 SYMMETRY TYPE = 1
1 2 3
1 3 5
10 SYMMETRY TYPE = 1
1 2 3
1 2 6
11 SYMMETRY TYPE = 1
1 3 4
1 3 4
12 SYMMETRY TYPE = 1
1 2 4
2 3 4
13 SYMMETRY TYPE = 1
1 2 4
1 3 5
14 SYMMETRY TYPE = 1
1 2 5
1 2 5
15 SYMMETRY TYPE = 1
1 2 4
1 2 6
16 SYMMETRY TYPE = 1
1 2 3
2 3 5
17 SYMMETRY TYPE = 1
1 2 3
1 4 5
18 SYMMETRY TYPE = 1
1 2 3
1 3 6
19 SYMMETRY TYPE = 1
1 2 3
1 2 7
20 SYMMETRY TYPE = 1
1 3 4
2 3 4
21 SYMMETRY TYPE = 1
1 3 4
1 3 5
22 SYMMETRY TYPE = 1
1 2 4
2 3 5
23 SYMMETRY TYPE = 1
1 2 5
1 3 5
24 SYMMETRY TYPE = 1
1 2 4
1 4 5
25 SYMMETRY TYPE = 1
1 2 4
1 3 6
26 SYMMETRY TYPE = 1
1 2 5
1 2 6
27 SYMMETRY TYPE = 1
1 2 4
1 2 7
28 SYMMETRY TYPE = 1
1 2 3
2 4 5
29 SYMMETRY TYPE = 1
1 2 3
2 3 6
30 SYMMETRY TYPE = 1
1 2 3
1 4 6
31 SYMMETRY TYPE = 1
1 2 3
1 3 7
32 SYMMETRY TYPE = 1
1 2 3
1 2 8
33 SYMMETRY TYPE = 1
2 3 4
2 3 4
34 SYMMETRY TYPE = 1
1 3 4
2 3 5
35 SYMMETRY TYPE = 1
1 3 5
1 3 5
36 SYMMETRY TYPE = 1
1 3 4
1 4 5
37 SYMMETRY TYPE = 1
1 3 4
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2 3 8
2 7 8
852 SYMMETRY TYPE = 1
2 3 4
6 7 8
853 SYMMETRY TYPE = 1
1 5 7
4 6 7
854 SYMMETRY TYPE = 1
1 5 7
4 5 8
855 SYMMETRY TYPE = 1
1 5 6
5 6 7
856 SYMMETRY TYPE = 1
1 5 6
4 6 8
857 SYMMETRY TYPE = 1
1 6 7
3 6 7
858 SYMMETRY TYPE = 1
1 5 7
3 6 8
859 SYMMETRY TYPE = 1
1 5 8
3 5 8
860 SYMMETRY TYPE = 1
1 5 6
3 7 8
861 SYMMETRY TYPE = 1
1 4 7
5 6 7
862 SYMMETRY TYPE = 1
1 4 7
4 6 8
863 SYMMETRY TYPE = 1
1 4 8
4 5 8
864 SYMMETRY TYPE = 1
1 4 6
5 6 8
865 SYMMETRY TYPE = 1
1 4 6
4 7 8
866 SYMMETRY TYPE = 1
1 4 8
3 6 8
867 SYMMETRY TYPE = 1
1 4 7
3 7 8
868 SYMMETRY TYPE = 1
1 4 5
5 7 8
869 SYMMETRY TYPE = 1
1 6 7
2 6 8
870 SYMMETRY TYPE = 1
1 5 8
2 6 8
871 SYMMETRY TYPE = 1
1 5 7
2 7 8
872 SYMMETRY TYPE = 1
1 4 8
2 7 8
873 SYMMETRY TYPE = 1
1 3 7
5 6 8
874 SYMMETRY TYPE = 1
1 3 8
4 6 8
875 SYMMETRY TYPE = 1
1 3 7
4 7 8
876 SYMMETRY TYPE = 1
1 3 6
5 7 8
877 SYMMETRY TYPE = 1
1 3 8
3 7 8
878 SYMMETRY TYPE = 1
1 3 5
6 7 8
879 SYMMETRY TYPE = 1
1 6 8
1 6 8
880 SYMMETRY TYPE = 1
1 6 7
1 7 8
881 SYMMETRY TYPE = 1
1 5 8
1 7 8
882 SYMMETRY TYPE = 1
1 2 8
5 6 8
883 SYMMETRY TYPE = 1
1 2 7
5 7 8
884 SYMMETRY TYPE = 1
1 2 8
4 7 8
885 SYMMETRY TYPE = 1
1 2 6
6 7 8
886 SYMMETRY TYPE = 1
4 5 6
4 5 7
887 SYMMETRY TYPE = 1
3 5 7
4 5 7
888 SYMMETRY TYPE = 1
3 5 6
4 6 7
889 SYMMETRY TYPE = 1
3 5 6
4 5 8
890 SYMMETRY TYPE = 1
3 5 7
3 6 7
891 SYMMETRY TYPE = 1
3 5 7
3 5 8
892 SYMMETRY TYPE = 1
3 5 6
3 6 8
893 SYMMETRY TYPE = 1
3 4 7
4 6 7
894 SYMMETRY TYPE = 1
3 4 7
4 5 8
895 SYMMETRY TYPE = 1
3 4 6
5 6 7
896 SYMMETRY TYPE = 1
3 4 6
4 6 8
897 SYMMETRY TYPE = 1
3 4 7
3 6 8
898 SYMMETRY TYPE = 1
3 4 8
3 5 8
899 SYMMETRY TYPE = 1
3 4 6
3 7 8
900 SYMMETRY TYPE = 1
3 4 5
5 6 8
901 SYMMETRY TYPE = 1
3 4 5
4 7 8
902 SYMMETRY TYPE = 1
2 5 7
4 6 7
903 SYMMETRY TYPE = 1
2 5 7
4 5 8
904 SYMMETRY TYPE = 1
2 5 6
5 6 7
905 SYMMETRY TYPE = 1
2 5 6
4 6 8
906 SYMMETRY TYPE = 1
2 6 7
3 6 7
907 SYMMETRY TYPE = 1
2 5 7
3 6 8
908 SYMMETRY TYPE = 1
2 5 8
3 5 8
909 SYMMETRY TYPE = 1
2 5 6
3 7 8
910 SYMMETRY TYPE = 1
2 4 7
5 6 7
911 SYMMETRY TYPE = 1
2 4 7
4 6 8
912 SYMMETRY TYPE = 1
2 4 8
4 5 8
913 SYMMETRY TYPE = 1
2 4 6
5 6 8
914 SYMMETRY TYPE = 1
2 4 6
4 7 8
915 SYMMETRY TYPE = 1
2 4 8
3 6 8
916 SYMMETRY TYPE = 1
2 4 7
3 7 8
917 SYMMETRY TYPE = 1
2 4 5
5 7 8
918 SYMMETRY TYPE = 1
2 6 7
2 6 8
919 SYMMETRY TYPE = 1
2 5 8
2 6 8
920 SYMMETRY TYPE = 1
2 5 7
2 7 8
921 SYMMETRY TYPE = 1
2 4 8
2 7 8
922 SYMMETRY TYPE = 1
2 3 7
5 6 8
923 SYMMETRY TYPE = 1
2 3 8
4 6 8
924 SYMMETRY TYPE = 1
2 3 7
4 7 8
925 SYMMETRY TYPE = 1
2 3 6
5 7 8
926 SYMMETRY TYPE = 1
2 3 8
3 7 8
927 SYMMETRY TYPE = 1
2 3 5
6 7 8
928 SYMMETRY TYPE = 1
1 6 7
4 6 7
929 SYMMETRY TYPE = 1
1 5 7
5 6 7
930 SYMMETRY TYPE = 1
1 5 7
4 6 8
931 SYMMETRY TYPE = 1
1 5 8
4 5 8
932 SYMMETRY TYPE = 1
1 5 6
5 6 8
933 SYMMETRY TYPE = 1
1 5 6
4 7 8
934 SYMMETRY TYPE = 1
1 6 7
3 6 8
935 SYMMETRY TYPE = 1
1 5 8
3 6 8
936 SYMMETRY TYPE = 1
1 5 7
3 7 8
937 SYMMETRY TYPE = 1
1 4 7
5 6 8
938 SYMMETRY TYPE = 1
1 4 8
4 6 8
939 SYMMETRY TYPE = 1
1 4 7
4 7 8
940 SYMMETRY TYPE = 1
1 4 6
5 7 8
941 SYMMETRY TYPE = 1
1 4 8
3 7 8
942 SYMMETRY TYPE = 1
1 4 5
6 7 8
943 SYMMETRY TYPE = 1
1 6 8
2 6 8
944 SYMMETRY TYPE = 1
1 6 7
2 7 8
945 SYMMETRY TYPE = 1
1 5 8
2 7 8
946 SYMMETRY TYPE = 1
1 3 8
5 6 8
947 SYMMETRY TYPE = 1
1 3 7
5 7 8
948 SYMMETRY TYPE = 1
1 3 8
4 7 8
949 SYMMETRY TYPE = 1
1 3 6
6 7 8
950 SYMMETRY TYPE = 1
1 6 8
1 7 8
951 SYMMETRY TYPE = 1
1 2 8
5 7 8
952 SYMMETRY TYPE = 1
1 2 7
6 7 8
953 SYMMETRY TYPE = 1
4 5 7
4 5 7
954 SYMMETRY TYPE = 1
4 5 6
4 6 7
955 SYMMETRY TYPE = 1
4 5 6
4 5 8
956 SYMMETRY TYPE = 1
3 5 7
4 6 7
957 SYMMETRY TYPE = 1
3 5 7
4 5 8
958 SYMMETRY TYPE = 1
3 5 6
5 6 7
959 SYMMETRY TYPE = 1
3 5 6
4 6 8
960 SYMMETRY TYPE = 1
3 6 7
3 6 7
961 SYMMETRY TYPE = 1
3 5 7
3 6 8
962 SYMMETRY TYPE = 1
3 5 8
3 5 8
963 SYMMETRY TYPE = 1
3 5 6
3 7 8
964 SYMMETRY TYPE = 1
3 4 7
5 6 7
965 SYMMETRY TYPE = 1
3 4 7
4 6 8
966 SYMMETRY TYPE = 1
3 4 8
4 5 8
967 SYMMETRY TYPE = 1
3 4 6
5 6 8
968 SYMMETRY TYPE = 1
3 4 6
4 7 8
969 SYMMETRY TYPE = 1
3 4 8
3 6 8
970 SYMMETRY TYPE = 1
3 4 7
3 7 8
971 SYMMETRY TYPE = 1
3 4 5
5 7 8
972 SYMMETRY TYPE = 1
2 6 7
4 6 7
973 SYMMETRY TYPE = 1
2 5 7
5 6 7
974 SYMMETRY TYPE = 1
2 5 7
4 6 8
975 SYMMETRY TYPE = 1
2 5 8
4 5 8
976 SYMMETRY TYPE = 1
2 5 6
5 6 8
977 SYMMETRY TYPE = 1
2 5 6
4 7 8
978 SYMMETRY TYPE = 1
2 6 7
3 6 8
979 SYMMETRY TYPE = 1
2 5 8
3 6 8
980 SYMMETRY TYPE = 1
2 5 7
3 7 8
981 SYMMETRY TYPE = 1
2 4 7
5 6 8
982 SYMMETRY TYPE = 1
2 4 8
4 6 8
983 SYMMETRY TYPE = 1
2 4 7
4 7 8
984 SYMMETRY TYPE = 1
2 4 6
5 7 8
985 SYMMETRY TYPE = 1
2 4 8
3 7 8
986 SYMMETRY TYPE = 1
2 4 5
6 7 8
987 SYMMETRY TYPE = 1
2 6 8
2 6 8
988 SYMMETRY TYPE = 1
2 6 7
2 7 8
989 SYMMETRY TYPE = 1
2 5 8
2 7 8
990 SYMMETRY TYPE = 1
2 3 8
5 6 8
991 SYMMETRY TYPE = 1
2 3 7
5 7 8
992 SYMMETRY TYPE = 1
2 3 8
4 7 8
993 SYMMETRY TYPE = 1
2 3 6
6 7 8
994 SYMMETRY TYPE = 1
1 6 7
5 6 7
995 SYMMETRY TYPE = 1
1 6 7
4 6 8
996 SYMMETRY TYPE = 1
1 5 7
5 6 8
997 SYMMETRY TYPE = 1
1 5 8
4 6 8
998 SYMMETRY TYPE = 1
1 5 7
4 7 8
999 SYMMETRY TYPE = 1
1 5 6
5 7 8
1000 SYMMETRY TYPE = 1
1 6 8
3 6 8
1001 SYMMETRY TYPE = 1
1 6 7
3 7 8
1002 SYMMETRY TYPE = 1
1 5 8
3 7 8
1003 SYMMETRY TYPE = 1
1 4 8
5 6 8
1004 SYMMETRY TYPE = 1
1 4 7
5 7 8
1005 SYMMETRY TYPE = 1
1 4 8
4 7 8
1006 SYMMETRY TYPE = 1
1 4 6
6 7 8
1007 SYMMETRY TYPE = 1
1 6 8
2 7 8
1008 SYMMETRY TYPE = 1
1 3 8
5 7 8
1009 SYMMETRY TYPE = 1
1 3 7
6 7 8
1010 SYMMETRY TYPE = 1
1 7 8
1 7 8
1011 SYMMETRY TYPE = 1
1 2 8
6 7 8
1012 SYMMETRY TYPE = 1
4 5 7
4 6 7
1013 SYMMETRY TYPE = 1
4 5 7
4 5 8
1014 SYMMETRY TYPE = 1
4 5 6
5 6 7
1015 SYMMETRY TYPE = 1
4 5 6
4 6 8
1016 SYMMETRY TYPE = 1
3 6 7
4 6 7
1017 SYMMETRY TYPE = 1
3 5 7
5 6 7
1018 SYMMETRY TYPE = 1
3 5 7
4 6 8
1019 SYMMETRY TYPE = 1
3 5 8
4 5 8
1020 SYMMETRY TYPE = 1
3 5 6
5 6 8
1021 SYMMETRY TYPE = 1
3 5 6
4 7 8
1022 SYMMETRY TYPE = 1
3 6 7
3 6 8
1023 SYMMETRY TYPE = 1
3 5 8
3 6 8
1024 SYMMETRY TYPE = 1
3 5 7
3 7 8
1025 SYMMETRY TYPE = 1
3 4 7
5 6 8
1026 SYMMETRY TYPE = 1
3 4 8
4 6 8
1027 SYMMETRY TYPE = 1
3 4 7
4 7 8
1028 SYMMETRY TYPE = 1
3 4 6
5 7 8
1029 SYMMETRY TYPE = 1
3 4 8
3 7 8
1030 SYMMETRY TYPE = 1
3 4 5
6 7 8
1031 SYMMETRY TYPE = 1
2 6 7
5 6 7
1032 SYMMETRY TYPE = 1
2 6 7
4 6 8
1033 SYMMETRY TYPE = 1
2 5 7
5 6 8
1034 SYMMETRY TYPE = 1
2 5 8
4 6 8
1035 SYMMETRY TYPE = 1
2 5 7
4 7 8
1036 SYMMETRY TYPE = 1
2 5 6
5 7 8
1037 SYMMETRY TYPE = 1
2 6 8
3 6 8
1038 SYMMETRY TYPE = 1
2 6 7
3 7 8
1039 SYMMETRY TYPE = 1
2 5 8
3 7 8
1040 SYMMETRY TYPE = 1
2 4 8
5 6 8
1041 SYMMETRY TYPE = 1
2 4 7
5 7 8
1042 SYMMETRY TYPE = 1
2 4 8
4 7 8
1043 SYMMETRY TYPE = 1
2 4 6
6 7 8
1044 SYMMETRY TYPE = 1
2 6 8
2 7 8
1045 SYMMETRY TYPE = 1
2 3 8
5 7 8
1046 SYMMETRY TYPE = 1
2 3 7
6 7 8
1047 SYMMETRY TYPE = 1
1 6 7
5 6 8
1048 SYMMETRY TYPE = 1
1 6 8
4 6 8
1049 SYMMETRY TYPE = 1
1 6 7
4 7 8
1050 SYMMETRY TYPE = 1
1 5 8
5 6 8
1051 SYMMETRY TYPE = 1
1 5 7
5 7 8
1052 SYMMETRY TYPE = 1
1 5 8
4 7 8
1053 SYMMETRY TYPE = 1
1 5 6
6 7 8
1054 SYMMETRY TYPE = 1
1 6 8
3 7 8
1055 SYMMETRY TYPE = 1
1 4 8
5 7 8
1056 SYMMETRY TYPE = 1
1 4 7
6 7 8
1057 SYMMETRY TYPE = 1
1 7 8
2 7 8
1058 SYMMETRY TYPE = 1
1 3 8
6 7 8
1059 SYMMETRY TYPE = 1
4 6 7
4 6 7
1060 SYMMETRY TYPE = 1
4 5 7
5 6 7
1061 SYMMETRY TYPE = 1
4 5 7
4 6 8
1062 SYMMETRY TYPE = 1
4 5 8
4 5 8
1063 SYMMETRY TYPE = 1
4 5 6
5 6 8
1064 SYMMETRY TYPE = 1
4 5 6
4 7 8
1065 SYMMETRY TYPE = 1
3 6 7
5 6 7
1066 SYMMETRY TYPE = 1
3 6 7
4 6 8
1067 SYMMETRY TYPE = 1
3 5 7
5 6 8
1068 SYMMETRY TYPE = 1
3 5 8
4 6 8
1069 SYMMETRY TYPE = 1
3 5 7
4 7 8
1070 SYMMETRY TYPE = 1
3 5 6
5 7 8
1071 SYMMETRY TYPE = 1
3 6 8
3 6 8
1072 SYMMETRY TYPE = 1
3 6 7
3 7 8
1073 SYMMETRY TYPE = 1
3 5 8
3 7 8
1074 SYMMETRY TYPE = 1
3 4 8
5 6 8
1075 SYMMETRY TYPE = 1
3 4 7
5 7 8
1076 SYMMETRY TYPE = 1
3 4 8
4 7 8
1077 SYMMETRY TYPE = 1
3 4 6
6 7 8
1078 SYMMETRY TYPE = 1
2 6 7
5 6 8
1079 SYMMETRY TYPE = 1
2 6 8
4 6 8
1080 SYMMETRY TYPE = 1
2 6 7
4 7 8
1081 SYMMETRY TYPE = 1
2 5 8
5 6 8
1082 SYMMETRY TYPE = 1
2 5 7
5 7 8
1083 SYMMETRY TYPE = 1
2 5 8
4 7 8
1084 SYMMETRY TYPE = 1
2 5 6
6 7 8
1085 SYMMETRY TYPE = 1
2 6 8
3 7 8
1086 SYMMETRY TYPE = 1
2 4 8
5 7 8
1087 SYMMETRY TYPE = 1
2 4 7
6 7 8
1088 SYMMETRY TYPE = 1
2 7 8
2 7 8
1089 SYMMETRY TYPE = 1
2 3 8
6 7 8
1090 SYMMETRY TYPE = 1
1 6 8
5 6 8
1091 SYMMETRY TYPE = 1
1 6 7
5 7 8
1092 SYMMETRY TYPE = 1
1 6 8
4 7 8
1093 SYMMETRY TYPE = 1
1 5 8
5 7 8
1094 SYMMETRY TYPE = 1
1 5 7
6 7 8
1095 SYMMETRY TYPE = 1
1 7 8
3 7 8
1096 SYMMETRY TYPE = 1
1 4 8
6 7 8
1097 SYMMETRY TYPE = 1
4 6 7
5 6 7
1098 SYMMETRY TYPE = 1
4 6 7
4 6 8
1099 SYMMETRY TYPE = 1
4 5 7
5 6 8
1100 SYMMETRY TYPE = 1
4 5 8
4 6 8
1101 SYMMETRY TYPE = 1
4 5 7
4 7 8
1102 SYMMETRY TYPE = 1
4 5 6
5 7 8
1103 SYMMETRY TYPE = 1
3 6 7
5 6 8
1104 SYMMETRY TYPE = 1
3 6 8
4 6 8
1105 SYMMETRY TYPE = 1
3 6 7
4 7 8
1106 SYMMETRY TYPE = 1
3 5 8
5 6 8
1107 SYMMETRY TYPE = 1
3 5 7
5 7 8
1108 SYMMETRY TYPE = 1
3 5 8
4 7 8
1109 SYMMETRY TYPE = 1
3 5 6
6 7 8
1110 SYMMETRY TYPE = 1
3 6 8
3 7 8
1111 SYMMETRY TYPE = 1
3 4 8
5 7 8
1112 SYMMETRY TYPE = 1
3 4 7
6 7 8
1113 SYMMETRY TYPE = 1
2 6 8
5 6 8
1114 SYMMETRY TYPE = 1
2 6 7
5 7 8
1115 SYMMETRY TYPE = 1
2 6 8
4 7 8
1116 SYMMETRY TYPE = 1
2 5 8
5 7 8
1117 SYMMETRY TYPE = 1
2 5 7
6 7 8
1118 SYMMETRY TYPE = 1
2 7 8
3 7 8
1119 SYMMETRY TYPE = 1
2 4 8
6 7 8
1120 SYMMETRY TYPE = 1
1 6 8
5 7 8
1121 SYMMETRY TYPE = 1
1 6 7
6 7 8
1122 SYMMETRY TYPE = 1
1 7 8
4 7 8
1123 SYMMETRY TYPE = 1
1 5 8
6 7 8
1124 SYMMETRY TYPE = 1
5 6 7
5 6 7
1125 SYMMETRY TYPE = 1
4 6 7
5 6 8
1126 SYMMETRY TYPE = 1
4 6 8
4 6 8
1127 SYMMETRY TYPE = 1
4 6 7
4 7 8
1128 SYMMETRY TYPE = 1
4 5 8
5 6 8
1129 SYMMETRY TYPE = 1
4 5 7
5 7 8
1130 SYMMETRY TYPE = 1
4 5 8
4 7 8
1131 SYMMETRY TYPE = 1
4 5 6
6 7 8
1132 SYMMETRY TYPE = 1
3 6 8
5 6 8
1133 SYMMETRY TYPE = 1
3 6 7
5 7 8
1134 SYMMETRY TYPE = 1
3 6 8
4 7 8
1135 SYMMETRY TYPE = 1
3 5 8
5 7 8
1136 SYMMETRY TYPE = 1
3 5 7
6 7 8
1137 SYMMETRY TYPE = 1
3 7 8
3 7 8
1138 SYMMETRY TYPE = 1
3 4 8
6 7 8
1139 SYMMETRY TYPE = 1
2 6 8
5 7 8
1140 SYMMETRY TYPE = 1
2 6 7
6 7 8
1141 SYMMETRY TYPE = 1
2 7 8
4 7 8
1142 SYMMETRY TYPE = 1
2 5 8
6 7 8
1143 SYMMETRY TYPE = 1
1 7 8
5 7 8
1144 SYMMETRY TYPE = 1
1 6 8
6 7 8
1145 SYMMETRY TYPE = 1
5 6 7
5 6 8
1146 SYMMETRY TYPE = 1
4 6 8
5 6 8
1147 SYMMETRY TYPE = 1
4 6 7
5 7 8
1148 SYMMETRY TYPE = 1
4 6 8
4 7 8
1149 SYMMETRY TYPE = 1
4 5 8
5 7 8
1150 SYMMETRY TYPE = 1
4 5 7
6 7 8
1151 SYMMETRY TYPE = 1
3 6 8
5 7 8
1152 SYMMETRY TYPE = 1
3 6 7
6 7 8
1153 SYMMETRY TYPE = 1
3 7 8
4 7 8
1154 SYMMETRY TYPE = 1
3 5 8
6 7 8
1155 SYMMETRY TYPE = 1
2 7 8
5 7 8
1156 SYMMETRY TYPE = 1
2 6 8
6 7 8
1157 SYMMETRY TYPE = 1
1 7 8
6 7 8
1158 SYMMETRY TYPE = 1
5 6 8
5 6 8
1159 SYMMETRY TYPE = 1
5 6 7
5 7 8
1160 SYMMETRY TYPE = 1
4 6 8
5 7 8
1161 SYMMETRY TYPE = 1
4 6 7
6 7 8
1162 SYMMETRY TYPE = 1
4 7 8
4 7 8
1163 SYMMETRY TYPE = 1
4 5 8
6 7 8
1164 SYMMETRY TYPE = 1
3 7 8
5 7 8
1165 SYMMETRY TYPE = 1
3 6 8
6 7 8
1166 SYMMETRY TYPE = 1
2 7 8
6 7 8
1167 SYMMETRY TYPE = 1
5 6 8
5 7 8
1168 SYMMETRY TYPE = 1
5 6 7
6 7 8
1169 SYMMETRY TYPE = 1
4 7 8
5 7 8
1170 SYMMETRY TYPE = 1
4 6 8
6 7 8
1171 SYMMETRY TYPE = 1
3 7 8
6 7 8
1172 SYMMETRY TYPE = 1
5 7 8
5 7 8
1173 SYMMETRY TYPE = 1
5 6 8
6 7 8
1174 SYMMETRY TYPE = 1
4 7 8
6 7 8
1175 SYMMETRY TYPE = 1
5 7 8
6 7 8
1176 SYMMETRY TYPE = 1
6 7 8
6 7 8
NO OF BASIS FUNCTIONS = 1176 NO TO BE DELETED = 0
CI Matrix Elements calculated here
NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1
SECONDARY SPACE = 1176
TERTIARY SPACE = 1176
NO. OF ORBITALS = 8
NO. OF ELECTRONS = 6
NO. OF WEIGHTS = 31
REFERENCE STATE CONFIGURATIONS ARE: 0
NO. OF CORE ORBITALS = 0
OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED
Len28= 1628370 LenMCI= 919608.
Leave Link 405 at Tue Mar 16 11:33:43 2004, MaxMem= 40000000 cpu: 8.5
(Enter /gaussian01b1/g01/l510.exe)
MCSCF will prepare Gradient Dif. and Deriv. Cps.
ENTER MCSCF PROGRAM
NO. OF ORBITALS =209 NO. OF CORE-ORBITALS = 39
NO. OF VALENCE-ORBITALS = 8 NO. OF VIRTUAL-ORBITALS =162
USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08
Memory needed for direct integral evaluation: 241186
InCore calculation needs more space: 553471919
In this calculation the integrals will be calculated in every iteration
and Contracted with The Density Matrices
Do 4 iterations with Incremental Fock Matrices and then one Full.
IBUJAK length= 98802033
First order MCSCF. Prepare for Direct CPMCSCF
... DO AN EXTRA-ITERATION FOR FINAL PRINTING
No. of Fock matrices= 1129
No. of Fock matrices per cycle= 481
No. of cycles= 3
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 3 Meth= 1.
IRaf= -482 NMat= 481 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda.
PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda.
PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda.
PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda.
PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda.
PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda.
EIGENVALUES AND EIGENVECTORS OF CI MATRIX
( 1) EIGENVALUE -650.1339147713
( 1) .6555594 ( 3) -.6552951 ( 111) -.0949187 ( 219) .0948455 ( 169) -.0895426 ( 89) .0894821 ( 145) .0842802
( 154) .0842324 ( 35) -.0837601 ( 294) .0837455 ( 69) -.0795594 ( 273) -.0795370 ( 85) .0754234 ( 176) -.0753939
( 280) .0711536 ( 79) .0711288 ( 113) .0636227 ( 207) -.0635987 ( 163) -.0621108 ( 158) -.0620494 ( 24) -.0433923
( 29) -.0433332 ( 114) -.0382404 ( 209) .0382233 ( 714) -.0282852 ( 882) .0282707 ( 30) -.0270439 ( 837) .0268434
( 709) -.0268062 ( 19) -.0267510 ( 47) .0266847 ( 987) -.0264916 ( 515) .0264828 ( 756) .0264488 ( 779) .0264334
( 913) -.0250283 ( 604) -.0250260 ( 689) -.0246598 ( 870) .0246466 ( 634) .0240984 ( 807) -.0240879 ( 905) .0237782
( 580) .0237770 ( 736) -.0234280 ( 768) -.0234096 ( 22) -.0216198 ( 94) .0207585 ( 174) .0207384 ( 95) .0184169
( 173) .0183817 (
( 2) EIGENVALUE -650.1339055495
( 2) .9269046 ( 159) -.1342071 ( 228) -.1227436 ( 58) -.1227126 ( 126) .1062145 ( 206) .0838474 ( 106) -.0838381
( 202) .0799695 ( 108) -.0799565 ( 223) -.0743358 ( 109) .0742918 ( 160) .0734572 ( 210) -.0589192 ( 118) .0588762
( 147) .0519401 ( 17) .0427578 ( 801) -.0399959 ( 148) -.0382379 ( 162) -.0382331 ( 918) .0377241 ( 613) .0376921
( 782) -.0348471 ( 724) .0340742 ( 49) -.0323025 ( 16) .0306541 ( 43) -.0306532 ( 40) -.0306437 ( 32) -.0267566
( 27) -.0267147 ( 846) .0263676 ( 686) -.0263599 ( 20) .0253848 ( 830) .0251069 ( 702) -.0250973 ( 827) -.0237300
( 675) .0237211 ( 823) -.0234756 ( 678) .0234649 ( 61) -.0230262 ( 236) .0229971 ( 1145) -.0217025 ( 431) -.0195007
( 385) -.0194937 ( 140) .0161574 ( 123) -.0161287 ( 134) -.0160934 ( 119) -.0160883 ( 260) -.0155784 ( 574) -.0155588
( 13) .0127211 (
( 3) EIGENVALUE -650.1195088682
( 3) .6366706 ( 1) .6364066 ( 33) -.1473872 ( 11) -.1471156 ( 219) -.1199234 ( 111) -.1199118 ( 89) -.0865035
( 169) -.0864910 ( 154) -.0809579 ( 145) .0809352 ( 294) -.0798013 ( 35) -.0797517 ( 273) .0765691 ( 69) -.0765303
( 176) .0754915 ( 85) .0754594 ( 207) .0648391 ( 113) .0648102 ( 280) -.0625458 ( 79) .0624681 ( 163) -.0527314
( 158) .0527211 ( 24) .0422713 ( 29) -.0421770 ( 22) .0306484 ( 882) -.0299081 ( 714) -.0298984 ( 837) .0291999
( 709) .0291864 ( 987) .0289644 ( 515) .0289348 ( 19) -.0284549 ( 47) -.0284105 ( 30) -.0283263 ( 870) -.0268358
( 689) -.0268283 ( 209) -.0259022 ( 114) -.0258930 ( 807) .0240999 ( 634) .0240908 ( 779) -.0235392 ( 14) -.0235375
( 45) -.0235354 ( 756) .0235328 ( 905) -.0223167 ( 580) .0222974 ( 768) .0220730 ( 736) -.0220720 ( 913) .0220517
( 604) -.0220309 (
( 4) EIGENVALUE -650.1038660426
( 12) .6567484 ( 4) .6469554 ( 358) -.1110817 ( 213) .1094453 ( 175) .0877813 ( 297) -.0864964 ( 376) -.0789140
( 138) -.0777105 ( 270) .0664708 ( 267) .0654163 ( 356) .0641589 ( 217) -.0631689 ( 240) .0586172 ( 386) .0584268
( 249) .0577922 ( 136) .0575731 ( 279) -.0533924 ( 362) -.0529617 ( 224) -.0522227 ( 293) -.0517674 ( 177) .0509565
( 277) .0503799 ( 290) -.0496018 ( 116) .0480675 ( 306) .0464788 ( 288) .0462339 ( 183) .0458012 ( 44) -.0436275
( 122) .0432870 ( 21) -.0426907 ( 393) -.0422003 ( 247) -.0421848 ( 102) -.0419970 ( 245) -.0416106 ( 139) .0414669
( 53) .0413529 ( 110) .0364301 ( 50) -.0359623 ( 1044) .0298690 ( 799) -.0294085 ( 278) -.0274258 ( 859) -.0271130
( 972) -.0267223 ( 951) -.0242815 ( 952) -.0239391 ( 886) .0236847 ( 892) -.0233309 ( 64) -.0221308 ( 75) -.0217854
( 984) .0216709 (
( 5) EIGENVALUE -650.1038322265
( 8) .6577254 ( 6) -.6459837 ( 272) .1067596 ( 286) .1047967 ( 305) .0853195 ( 125) .0848050 ( 189) -.0837745
( 372) .0832916 ( 276) -.0705823 ( 284) -.0693923 ( 200) .0665638 ( 78) .0664705 ( 71) .0653762 ( 349) -.0653505
( 361) .0597689 ( 220) .0571853 ( 182) -.0563762 ( 227) -.0562242 ( 301) -.0561577 ( 315) .0553492 ( 237) -.0552565
( 193) .0551000 ( 291) -.0530734 ( 287) .0521234 ( 233) .0465652 ( 250) -.0457298 ( 222) -.0415559 ( 359) -.0408121
( 87) -.0385622 ( 34) -.0384412 ( 180) .0365078 ( 309) -.0359971 ( 325) -.0357925 ( 197) -.0353043 ( 988) .0297324
( 881) .0291781 ( 185) .0289715 ( 332) .0284503 ( 66) -.0273541 ( 766) .0268776 ( 1037) -.0263962 ( 83) .0256448
( 36) .0251860 ( 883) -.0243174 ( 1011) .0239018 ( 811) -.0237180 ( 954) -.0232928 ( 72) .0226590 ( 925) .0224045
( 48) -.0221144 (
( 6) EIGENVALUE -650.1005290358
( 6) .6513502 ( 8) .6395333 ( 286) -.1070066 ( 272) .1051175 ( 372) -.0849560 ( 189) .0839569 ( 125) .0834168
( 305) .0824551 ( 80) .0785460 ( 66) -.0771087 ( 71) -.0682690 ( 349) .0674753 ( 78) .0669425 ( 200) .0662791
( 284) .0657567 ( 276) -.0644909 ( 315) -.0577279 ( 193) -.0575903 ( 361) -.0573710 ( 182) -.0567026 ( 301) -.0566012
( 237) .0529335 ( 220) .0527290 ( 287) -.0526803 ( 227) -.0519346 ( 291) -.0517303 ( 15) .0466941 ( 5) .0463127
( 250) .0453703 ( 233) .0445516 ( 252) -.0440381 ( 234) -.0438434 ( 359) .0431189 ( 222) -.0423406 ( 325) .0399815
( 180) .0393188 ( 197) .0361685 ( 309) -.0355605 ( 36) -.0307986 ( 83) .0302494 ( 332) -.0294927 ( 82) -.0293850
( 881) -.0292893 ( 37) .0292847 ( 185) .0289542 ( 988) .0287806 ( 1037) .0274132 ( 766) .0269177 ( 1011) -.0237629
( 954) .0236467 (
( 7) EIGENVALUE -650.0992581860
( 4) -.6498535 ( 12) .6399974 ( 213) -.1099815 ( 358) -.1082911 ( 297) .0866067 ( 175) .0852703 ( 138) .0779475
( 376) -.0767915 ( 267) -.0701763 ( 270) .0691742 ( 116) .0685669 ( 217) .0654314 ( 356) .0644717 ( 44) .0639034
( 10) -.0578052 ( 7) .0574738 ( 136) -.0554339 ( 249) -.0553861 ( 386) .0545745 ( 240) .0544966 ( 290) .0542011
( 277) .0534072 ( 177) -.0529179 ( 293) -.0521536 ( 184) .0495589 ( 308) -.0493912 ( 224) .0487328 ( 53) -.0484282
( 362) -.0479422 ( 102) -.0477228 ( 288) -.0469388 ( 279) -.0453538 ( 139) -.0449468 ( 393) -.0443686 ( 21) .0437416
( 183) -.0436945 ( 122) .0430312 ( 306) .0430153 ( 60) .0393509 ( 54) .0391764 ( 245) .0387341 ( 247) -.0380922
( 253) .0322551 ( 254) .0319386 ( 50) .0315663 ( 110) .0310206 ( 799) .0291614 ( 1044) .0287331 ( 52) .0281321
( 972) .0271570 (
( 8) EIGENVALUE -650.0545799501
( 20) .9195747 ( 401) -.1510697 ( 417) -.1510308 ( 415) .1281929 ( 371) -.1003124 ( 421) -.0877621 ( 471) .0791345
( 313) -.0791185 ( 458) -.0759731 ( 322) .0759603 ( 483) -.0700906 ( 329) .0700062 ( 481) .0567337 ( 331) -.0566777
( 1057) .0506702 ( 13) .0475297 ( 40) .0464121 ( 86) .0382605 ( 171) .0380606 ( 140) .0343921 ( 123) -.0343912
( 1012) .0341333 ( 1023) .0341305 ( 1018) -.0308154 ( 1089) -.0298360 ( 1004) .0298065 ( 1087) .0286169 ( 1008) -.0285774
( 49) -.0281464 ( 39) .0275404 ( 18) -.0275364 ( 1085) .0272399 ( 998) -.0272297 ( 1080) -.0271922 ( 1002) .0271752
( 17) -.0260900 ( 1175) -.0246489 ( 2) -.0239252 ( 1030) .0238142 ( 248) -.0228396 ( 595) -.0228383 ( 55) -.0189238
( 238) -.0189233 ( 733) -.0184778 ( 1028) .0168255 ( 731) .0163558 ( 61) .0158776 ( 236) -.0158389 ( 16) .0142471
( 43) -.0142335 (
( 9) EIGENVALUE -650.0545777040
( 33) -.6520914 ( 11) .6483812 ( 480) .1093555 ( 335) -.1087085 ( 464) .1048999 ( 344) -.1042346 ( 478) -.0909502
( 342) .0903955 ( 383) -.0791852 ( 395) -.0787315 ( 374) .0763527 ( 408) .0759157 ( 292) .0711994 ( 454) -.0706536
( 390) -.0679369 ( 420) -.0676273 ( 484) .0622270 ( 345) -.0618741 ( 392) .0591142 ( 418) .0588368 ( 22) -.0518414
( 25) .0421306 ( 129) .0382356 ( 121) -.0380856 ( 1088) -.0359469 ( 1010) .0357115 ( 186) -.0355934 ( 88) -.0354957
( 30) -.0351680 ( 1045) .0298721 ( 1056) .0297250 ( 1041) -.0286955 ( 1058) -.0285452 ( 1035) .0275943 ( 1054) .0274306
( 1039) -.0269841 ( 1049) -.0268290 ( 953) -.0243383 ( 1071) .0241753 ( 962) -.0241260 ( 1059) .0239641 ( 957) .0218300
( 29) .0218066 ( 1066) -.0216898 ( 24) .0216345 ( 971) -.0206741 ( 1077) .0205572 ( 65) .0200956 ( 9) .0200216
( 28) .0190133 (
(10) EIGENVALUE -650.0218431723
( 11) .6315183 ( 33) .6276431 ( 1) .1340943 ( 3) .1340222 ( 335) -.1098004 ( 480) -.1091501 ( 344) -.1045874
( 464) -.1040094 ( 454) -.0932668 ( 292) -.0928448 ( 342) .0911860 ( 478) .0906677 ( 395) -.0766965 ( 383) .0762334
( 408) .0741165 ( 374) -.0736735 ( 114) -.0608131 ( 209) -.0607187 ( 420) -.0604131 ( 390) .0599659 ( 22) .0597585
( 345) -.0591945 ( 484) -.0588317 ( 418) .0516066 ( 25) .0512334 ( 392) -.0512223 ( 30) -.0398604 ( 1010) .0367262
( 1088) .0365316 ( 35) -.0323622 ( 294) -.0322589 ( 19) -.0289245 ( 47) -.0289112 ( 24) .0288479 ( 29) -.0286641
( 1059) .0286035 ( 962) .0284524 ( 1071) .0284449 ( 953) .0282970 ( 89) -.0280225 ( 169) -.0279801 ( 1056) .0270277
( 1045) -.0268381 ( 1054) .0267570 ( 1035) -.0266002 ( 1049) -.0263541 ( 1039) .0261952 ( 1058) -.0257378 ( 1041) .0255648
( 1066) -.0249134 (
Defining IBUGAM
Final one electron symbolic density matrix:
1 2 3 4 5
1 .189953D+01
2 .000000D+00 .189956D+01
3 .000000D+00 .000000D+00 .952472D+00
4 .000000D+00 .000000D+00 .000000D+00 .952468D+00
5 .000000D+00 -.911854D-01 .000000D+00 .000000D+00 .932072D-01
6 -.909456D-01 .000000D+00 .000000D+00 .000000D+00 .000000D+00
7 .000000D+00 .000000D+00 -.692494D-01 .000000D+00 .000000D+00
8 .000000D+00 .000000D+00 .000000D+00 -.693478D-01 .000000D+00
6 7 8
6 .932376D-01
7 .000000D+00 .547617D-01
8 .000000D+00 .000000D+00 .547633D-01
State Average Calculation. The weights are:
St.: 1 w.= .500000 # St.: 2 w.= .500000 # St.:
Density Matrix for State 1
1 2 3 4 5
1 .189954D+01
2 .000000D+00 .189956D+01
3 .000000D+00 .000000D+00 .952858D+00
4 .000000D+00 .000000D+00 .000000D+00 .952104D+00
5 .000000D+00 -.911485D-01 .000000D+00 .000000D+00 .932003D-01
6 -.909402D-01 .000000D+00 .000000D+00 .000000D+00 .000000D+00
7 .000000D+00 .000000D+00 -.693354D-01 .000000D+00 .000000D+00
8 .000000D+00 .000000D+00 .000000D+00 -.692000D-01 .000000D+00
6 7 8
6 .932332D-01
7 .000000D+00 .547829D-01
8 .000000D+00 .000000D+00 .547249D-01
Final State Averaged Density Matrix
1 2 3 4 5
1 .189954D+01
2 .000000D+00 .189956D+01
3 .000000D+00 .000000D+00 .952665D+00
4 .000000D+00 .000000D+00 .000000D+00 .952286D+00
5 .000000D+00 -.911669D-01 .000000D+00 .000000D+00 .932037D-01
6 -.909429D-01 .000000D+00 .000000D+00 .000000D+00 .000000D+00
7 .000000D+00 .000000D+00 -.692924D-01 .000000D+00 .000000D+00
8 .000000D+00 .000000D+00 .000000D+00 -.692739D-01 .000000D+00
6 7 8
6 .932354D-01
7 .000000D+00 .547723D-01
8 .000000D+00 .000000D+00 .547441D-01
MCSCF converged.
Leave Link 510 at Tue Mar 16 14:16:16 2004, MaxMem= 40000000 cpu: 9419.6
(Enter /gaussian01b1/g01/l801.exe)
Range of M.O.s used for correlation: 1 209
NBasis= 209 NAE= 42 NBE= 42 NFC= 0 NFV= 0
NROrb= 209 NOA= 42 NOB= 42 NVA= 167 NVB= 167
**** Warning!!: The largest alpha MO coefficient is .26399150D+02
Leave Link 801 at Tue Mar 16 14:16:20 2004, MaxMem= 40000000 cpu: .0
(Enter /gaussian01b1/g01/l1101.exe)
Not using compressed storage.
Will process 11 centers per pass.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 3655 NPrTT= 15099 LenC2= 3399 LenP2D= 9793.
LDataN: DoStor=F MaxTD1= 7 Len= 274
LDataN: DoStor=T MaxTD1= 7 Len= 274
ECPInt: NShTT= 3655 NPrTT= 15099 LenC2= 3399 LenP2D= 9793.
LDataN: DoStor=F MaxTD1= 7 Len= 274
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 1101 at Tue Mar 16 14:16:30 2004, MaxMem= 40000000 cpu: 7.6
(Enter /gaussian01b1/g01/l1003.exe)
Gradient Difference/Derivative Coupling Calculation
NO. OF ORBITALS =209 NO. OF CORE-ORBITALS = 39
NO. OF VALENCE-ORBITALS = 8 NO. OF VIRTUAL-ORBITALS =162
One call to fofdir will do it.
basisfunctions per pass for trancp: 209
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 3 Meth= 1.
IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda.
JobTyp= 0 Pass 1: I= 1 to 8 IAt= 2 to 11.
LINEAR EQUATIONS SOLVED via DIIS
no of rotation variables = 7954
CONTST= 1.00D-09
30 vectors were produced by pass 0.
30 vectors were produced by pass 1.
30 vectors were produced by pass 2.
30 vectors were produced by pass 3.
30 vectors were produced by pass 4.
30 vectors were produced by pass 5.
30 vectors were produced by pass 6.
30 vectors were produced by pass 7.
30 vectors were produced by pass 8.
30 vectors were produced by pass 9.
30 vectors were produced by pass 10.
30 vectors were produced by pass 11.
30 vectors were produced by pass 12.
21 vectors were produced by pass 13.
4 vectors were produced by pass 14.
Inv2: IOpt= 1 Iter= 1 AM= 6.02D-15 Conv= 1.00D-12.
Inverted reduced A of dimension 415 with in-core refinement.
State 2 State 1
Energy difference= -.0000092
Derivative Coupling
-.0022414510 -.0000000001 .0000000000
.0024603879 -.0000000001 .0000000000
-.0005470914 .0000000001 .0000000000
-.0043869256 .0039441633 -.0000000001
.0035278837 -.0023481915 .0000000000
-.0043869258 -.0039441631 .0000000001
.0035278839 .0023481915 .0000000000
.0011968446 -.0000000001 .0000000000
-.0001737250 .0000000000 .0000000000
.0011968429 .0000000000 .0000000000
-.0001737242 .0000000000 .0000000000
Unscaled Gradient Difference
.0000000000 .0043897954 .0000000000
-.0000000001 .0131312588 .0000000002
.0000000000 -.0096847586 .0000000000
-.0077297399 -.0002920753 -.0000000001
.0046374814 -.0016327449 .0000000000
.0077297402 -.0002920750 -.0000000001
-.0046374816 -.0016327450 .0000000000
.0000000000 -.0023342342 -.0000076744
.0000000000 .0003409055 .0000024897
.0000000000 -.0023342308 .0000076744
.0000000000 .0003409040 -.0000024897
Gradient of iOther State
.0000000000 -.0021955172 .0000000001
.0000000007 -.0066482689 -.0000000001
-.0000000002 .0048727387 .0000000000
.0038028151 .0001849883 .0000000001
-.0022969470 .0008030170 .0000000000
-.0038028167 .0001849866 .0000000000
.0022969482 .0008030178 .0000000000
-.0000000001 .0011678133 -.0000374620
.0000000001 -.0001702939 .0000324648
.0000000000 .0011678114 .0000374619
.0000000000 -.0001702931 -.0000324648
Gradient of iVec State.
.0000000000 .0021942782 .0000000000
.0000000005 .0064829899 .0000000001
-.0000000002 -.0048120199 .0000000000
-.0039269248 -.0001070870 .0000000000
.0023405344 -.0008297279 .0000000000
.0039269235 -.0001070884 .0000000000
-.0023405334 -.0008297273 .0000000000
-.0000000001 -.0011664209 -.0000451364
.0000000001 .0001706116 .0000349545
.0000000000 -.0011664193 .0000451363
.0000000000 .0001706109 -.0000349545
The angle between DerCp and UGrDif has cos= .000
and it is: 1.571 rad or : 90.00 degrees.
The length**2 of DerCp is: .0001 and GrDif is: .0005
But the length of DerCp is: .0109 and GrDif is: .0216
------------------ Projection to constraints complement-------------
Angle of DerCp (L= .0109) and UGrDif(L= .0216) is 90.00 degs
Angle of Force (L= .0108) and UGrDif(L= .0216) is .85 degs
Angle of Force (L= .0108) and DerCp (L= .0109) is 90.00 degs
Angle of UGrDif(L= .0216) and DerCp (L= .0109) is 90.00 degs
Angle of UGrDif(L= .0216) and Force (L= .0002) is 90.00 degs
Angle of Dercpl(L= .0109) and Force (L= .0002) is 90.00 degs
Projected Gradient of iVec State.
.0000000003 .0000012883 .0000000000
.0000000002 -.0000769327 .0000000000
-.0000000001 .0000261504 .0000000000
-.0000654135 .0000388231 .0000000000
.0000238085 -.0000140647 .0000000000
.0000654134 .0000388228 .0000000000
-.0000238086 -.0000140647 .0000000000
-.0000000003 -.0000003183 -.0000413025
.0000000001 .0000003070 .0000337108
-.0000000002 -.0000003184 .0000413024
.0000000000 .0000003070 -.0000337107
Projected Ivec Gradient: RMS= .00003 MAX= .00008
SCoeff= 0.855632096062624811E-03
Scaled Projected Gradient of iVec State.
.0000000003 .0000050443 .0000000000
.0000000002 -.0000656972 .0000000000
-.0000000001 .0000178639 .0000000000
-.0000720273 .0000385732 .0000000000
.0000277765 -.0000154617 .0000000000
.0000720273 .0000385729 .0000000000
-.0000277766 -.0000154618 .0000000000
-.0000000003 -.0000023155 -.0000413091
.0000000001 .0000005987 .0000337129
-.0000000002 -.0000023156 .0000413090
.0000000000 .0000005987 -.0000337128
Leave Link 1003 at Wed Mar 17 05:22:45 2004, MaxMem= 40000000 cpu: 45133.5
(Enter /gaussian01b1/g01/l601.exe)
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha occ. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha occ. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha occ. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha occ. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha occ. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha occ. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha occ. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha occ. eigenvalues -- .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000 .00000 .00000 .00000
Alpha virt. eigenvalues -- .00000 .00000
Molecular Orbital Coefficients
1 2 3 4 5
O O O O O
EIGENVALUES -- .00000 .00000 .00000 .00000 .00000
1 1 Cr 1S -.00002 -.00003 .00000 .00000 .00000
2 2S -.00012 -.00017 .00000 .00000 .00001
3 3S .00041 .00057 .00000 .00000 .00011
4 4S -.00170 -.00239 .00000 .00000 -.00010
5 5S -.00015 -.00021 .00000 .00000 -.00058
6 6S .00000 .00000 .00000 .00000 .00002
7 7PX .00000 .00000 .00001 .00000 .00000
8 7PY .00001 .00000 .00000 .00000 .00000
9 7PZ .00000 .00000 .00000 .00001 .00000
10 8PX .00000 .00000 .00002 .00000 .00000
11 8PY .00002 -.00001 .00000 .00000 .00000
12 8PZ .00000 .00000 .00000 .00002 .00000
13 9PX .00000 .00000 .00003 .00000 .00000
14 9PY .00002 -.00002 .00000 .00000 .00000
15 9PZ .00000 .00000 .00000 .00008 .00000
16 10PX .00000 .00000 -.00008 .00000 .00000
17 10PY -.00006 .00004 .00000 .00000 .00000
18 10PZ .00000 .00000 .00000 -.00059 .00000
19 11PX .00000 .00000 -.00001 .00000 .00000
20 11PY -.00001 .00000 .00000 .00000 .00000
21 11PZ .00000 .00000 .00000 .00004 .00000
22 12XX .00004 .00002 .00000 .00000 .00002
23 12YY .00001 .00005 .00000 .00000 .00002
24 12ZZ .00005 .00007 .00000 .00000 -.00006
25 12XY .00000 .00000 .00003 .00000 .00000
26 12XZ .00000 .00000 .00000 .00000 .00000
27 12YZ .00000 .00000 .00000 .00000 .00000
28 13XX .00034 .00057 .00000 .00000 .00009
29 13YY .00043 .00050 .00000 .00000 .00009
30 13ZZ .00031 .00044 .00000 .00000 .00039
31 13XY .00000 .00000 -.00006 .00000 .00000
32 13XZ .00000 .00000 .00000 .00000 .00000
33 13YZ .00000 .00000 .00000 .00000 .00000
34 14XX .00014 .00019 .00000 .00000 .00025
35 14YY .00014 .00020 .00000 .00000 .00025
36 14ZZ .00012 .00016 .00000 .00000 .00018
37 14XY .00000 .00000 .00000 .00000 .00000
38 14XZ .00000 .00000 .00000 .00000 .00000
39 14YZ .00000 .00000 .00000 .00000 .00000
40 15XXX .00000 .00000 -.00004 .00000 .00000
41 15YYY -.00003 .00002 .00000 .00000 .00000
42 15ZZZ .00000 .00000 .00000 -.00006 .00000
43 15XYY .00000 .00000 -.00002 .00000 .00000
44 15XXY -.00001 .00001 .00000 .00000 .00000
45 15XXZ .00000 .00000 .00000 -.00003 .00000
46 15XZZ .00000 .00000 -.00002 .00000 .00000
47 15YZZ -.00002 .00001 .00000 .00000 .00000
48 15YYZ .00000 .00000 .00000 -.00003 .00000
49 15XYZ .00000 .00000 .00000 .00000 .00000
50 2 C 1S .00002 .00000 .00000 .00000 .00000
51 2S -.00014 .00000 .00000 .00000 .00001
52 3S -.00012 -.00002 .00000 .00000 .00001
53 4S .00044 .00028 .00000 .00000 -.00007
54 5PX .00000 .00000 .00000 .00000 .00000
55 5PY -.00068 .00002 .00000 .00000 -.00001
56 5PZ .00000 .00000 .00000 .00000 .00000
57 6PX .00000 .00000 .00004 .00000 .00000
58 6PY -.00017 -.00017 .00000 .00000 .00003
59 6PZ .00000 .00000 .00000 .00002 .00000
60 7XX -.00007 -.00002 .00000 .00000 .00002
61 7YY -.00085 -.00001 .00000 .00000 .00003
62 7ZZ -.00007 -.00002 .00000 .00000 .00001
63 7XY .00000 .00000 -.00001 .00000 .00000
64 7XZ .00000 .00000 .00000 .00000 .00000
65 7YZ .00000 .00000 .00000 .00000 .00000
66 3 O 1S .58103 -.00220 .00000 .00000 -.00002
67 2S .46150 -.00175 .00000 .00000 -.00002
68 3S -.00008 .00000 .00000 .00000 .00000
69 4S .00014 -.00002 .00000 .00000 -.00001
70 5PX .00000 .00000 .00000 .00000 .00000
71 5PY -.00192 .00000 .00000 .00000 .00001
72 5PZ .00000 .00000 .00000 .00000 .00000
73 6PX .00000 .00000 -.00002 .00000 .00000
74 6PY .00017 .00005 .00000 .00000 .00000
75 6PZ .00000 .00000 .00000 .00000 .00000
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35 14YY -.03936
36 14ZZ -.05846
37 14XY .07627
38 14XZ .08418
39 14YZ .08414
40 15XXX .01341
41 15YYY .01347
42 15ZZZ .00841
43 15XYY .00449
44 15XXY .00464
45 15XXZ .01128
46 15XZZ .01315
47 15YZZ .01317
48 15YYZ .01132
49 15XYZ .00001
50 2 C 1S 1.17622
51 2S .81744
52 3S .83005
53 4S .66254
54 5PX .46714
55 5PY .99573
56 5PZ .47216
57 6PX .06863
58 6PY .05146
59 6PZ .08493
60 7XX -.00289
61 7YY .05891
62 7ZZ -.00269
63 7XY .03102
64 7XZ .00016
65 7YZ .03301
66 3 O 1S 1.13259
67 2S .86261
68 3S .96264
69 4S .76813
70 5PX 1.08826
71 5PY 1.19817
72 5PZ 1.09068
73 6PX .41590
74 6PY .18330
75 6PZ .41467
76 7XX .00080
77 7YY .02648
78 7ZZ .00093
79 7XY .01331
80 7XZ .00000
81 7YZ .01339
82 4 C 1S 1.17622
83 2S .81744
84 3S .83004
85 4S .66261
86 5PX .86362
87 5PY .59922
88 5PZ .47218
89 6PX .05576
90 6PY .06433
91 6PZ .08498
92 7XX .04796
93 7YY .01706
94 7ZZ -.00269
95 7XY .02200
96 7XZ .02480
97 7YZ .00837
98 5 O 1S 1.13259
99 2S .86261
100 3S .96264
101 4S .76812
102 5PX 1.17071
103 5PY 1.11568
104 5PZ 1.09072
105 6PX .24145
106 6PY .35775
107 6PZ .41468
108 7XX .02134
109 7YY .00851
110 7ZZ .00093
111 7XY .01074
112 7XZ .01004
113 7YZ .00335
114 6 C 1S 1.17622
115 2S .81744
116 3S .83004
117 4S .66261
118 5PX .86362
119 5PY .59922
120 5PZ .47218
121 6PX .05576
122 6PY .06433
123 6PZ .08498
124 7XX .04796
125 7YY .01706
126 7ZZ -.00269
127 7XY .02200
128 7XZ .02480
129 7YZ .00837
130 7 O 1S 1.13259
131 2S .86261
132 3S .96264
133 4S .76812
134 5PX 1.17071
135 5PY 1.11568
136 5PZ 1.09072
137 6PX .24145
138 6PY .35775
139 6PZ .41468
140 7XX .02134
141 7YY .00851
142 7ZZ .00093
143 7XY .01074
144 7XZ .01004
145 7YZ .00335
146 8 C 1S 1.17622
147 2S .81736
148 3S .82854
149 4S .70448
150 5PX .48386
151 5PY .48383
152 5PZ 1.00043
153 6PX .08741
154 6PY .08737
155 6PZ .06041
156 7XX -.00481
157 7YY -.00481
158 7ZZ .05825
159 7XY .00012
160 7XZ .03327
161 7YZ .03326
162 9 O 1S 1.13258
163 2S .86264
164 3S .96280
165 4S .76366
166 5PX 1.09912
167 5PY 1.09908
168 5PZ 1.19320
169 6PX .42024
170 6PY .42024
171 6PZ .18322
172 7XX .00138
173 7YY .00138
174 7ZZ .02727
175 7XY .00000
176 7XZ .01321
177 7YZ .01321
178 10 C 1S 1.17622
179 2S .81736
180 3S .82854
181 4S .70448
182 5PX .48386
183 5PY .48383
184 5PZ 1.00043
185 6PX .08741
186 6PY .08737
187 6PZ .06041
188 7XX -.00481
189 7YY -.00481
190 7ZZ .05825
191 7XY .00012
192 7XZ .03327
193 7YZ .03326
194 11 O 1S 1.13258
195 2S .86264
196 3S .96280
197 4S .76366
198 5PX 1.09912
199 5PY 1.09908
200 5PZ 1.19320
201 6PX .42024
202 6PY .42024
203 6PZ .18322
204 7XX .00138
205 7YY .00138
206 7ZZ .02727
207 7XY .00000
208 7XZ .01321
209 7YZ .01321
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Cr 13.072160 .236205 -.018567 .236256 -.018576 .236256
2 C .236205 4.782923 .731790 .001599 .000051 .001599
3 O -.018567 .731790 7.460900 .000051 .000000 .000051
4 C .236256 .001599 .000051 4.782972 .731757 .001599
5 O -.018576 .000051 .000000 .731757 7.460953 .000051
6 C .236256 .001599 .000051 .001599 .000051 4.782972
7 O -.018576 .000051 .000000 .000051 .000000 .731757
8 C .248221 -.003851 -.001251 -.003834 -.001252 -.003834
9 O -.022829 -.001353 .000065 -.001355 .000066 -.001355
10 C .248221 -.003851 -.001251 -.003834 -.001252 -.003834
11 O -.022829 -.001353 .000065 -.001355 .000066 -.001355
7 8 9 10 11
1 Cr -.018576 .248221 -.022829 .248221 -.022829
2 C .000051 -.003851 -.001353 -.003851 -.001353
3 O .000000 -.001251 .000065 -.001251 .000065
4 C .000051 -.003834 -.001355 -.003834 -.001355
5 O .000000 -.001252 .000066 -.001252 .000066
6 C .731757 -.003834 -.001355 -.003834 -.001355
7 O 7.460953 -.001252 .000066 -.001252 .000066
8 C -.001252 4.920297 .705769 -.013868 .000040
9 O .000066 .705769 7.514131 .000040 .000000
10 C -.001252 -.013868 .000040 4.920297 .705769
11 O .000066 .000040 .000000 .705769 7.514131
Mulliken atomic charges:
1
1 Cr -.175941
2 C .256190
3 O -.171855
4 C .256095
5 O -.171863
6 C .256095
7 O -.171863
8 C .154815
9 O -.193243
10 C .154815
11 O -.193243
Sum of Mulliken charges= .00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 Cr -.175941
2 C .256190
3 O -.171855
4 C .256095
5 O -.171863
6 C .256095
7 O -.171863
8 C .154815
9 O -.193243
10 C .154815
11 O -.193243
Sum of Mulliken charges= .00000
Electronic spatial extent (au): = 2053.4616
Charge= .0000 electrons
Dipole moment (field-independent basis, Debye):
X= .0000 Y= .0011 Z= .0000 Tot= .0011
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -72.1941 YY= -72.1906 ZZ= -77.9544
XY= .0000 XZ= .0000 YZ= .0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= .0000 YYY= -13.5034 ZZZ= .0000 XYY= .0000
XXY= 13.5139 XXZ= .0000 XZZ= .0000 YZZ= .0003
YYZ= .0000 XYZ= .0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -821.9707 YYYY= -821.9359 ZZZZ= -1100.5969 XXXY= .0000
XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000
ZZZY= .0000 XXYY= -273.9881 XXZZ= -275.4154 YYZZ= -275.4088
XXYZ= .0000 YYXZ= .0000 ZZXY= .0000
N-N= 5.681473433775D+02 E-N=-5.316258122657D+03 KE= 1.215688290258D+03
Leave Link 601 at Wed Mar 17 05:23:05 2004, MaxMem= 40000000 cpu: 3.6
(Enter /gaussian01b1/g01/l701.exe)
Compute integral second derivatives.
... and contract with generalized density number 0.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 3655 NPrTT= 15099 LenC2= 3399 LenP2D= 9793.
LDataN: DoStor=F MaxTD1= 8 Len= 415
LDataN: DoStor=T MaxTD1= 8 Len= 415
Leave Link 701 at Wed Mar 17 05:23:20 2004, MaxMem= 40000000 cpu: 12.5
(Enter /gaussian01b1/g01/l702.exe)
TWLHES: FMTGEN WAS CALLED 2782991 TIMES.
Leave Link 702 at Wed Mar 17 05:36:12 2004, MaxMem= 40000000 cpu: 771.1
(Enter /gaussian01b1/g01/l703.exe)
Compute integral second derivatives, Use1C=F UseDBF=F.
DF integral derivatives using scalar Rys method.
Standard cutoffs used.
PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20
RysSet: KIntrp= 8466961 KCalc= 33475 KAssym= 9674131
Leave Link 703 at Wed Mar 17 06:16:57 2004, MaxMem= 40000000 cpu: 2442.2
(Enter /gaussian01b1/g01/l716.exe)
Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
Full mass-weighted force constant matrix:
Low frequencies --- -658.0579 -457.0572 -456.5678 -424.2546 -339.4451 -238.5870
Low frequencies --- -230.9408 -230.9115 -230.2958
Call MOfI
Exited MOfI
Call TRVect
Call ShMdt1
Call FVMul
Call VDagT
Call DiagD
****** 12 imaginary frequencies (negative Signs) ******
Call NorCor
Diagonal vibrational polarizability:
.0000000 .0000000 .0000000
Exited NorCor
Call VibSym
Call NorOut
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A2" ?A ?A
Frequencies -- -658.0578 -457.0572 -456.5588
Red. masses -- 18.4291 18.7279 18.8492
Frc consts -- 4.7020 2.3050 2.3149
IR Inten -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 24 .00 .00 .39 .00 .39 .00 .39 .00 .00
2 6 .00 .00 .02 .00 -.68 .00 -.02 .00 .00
3 8 .00 .00 .00 .00 -.34 .00 -.03 .00 .00
4 6 .00 .00 .02 .28 -.17 .00 -.51 .28 .00
5 8 .00 .00 .00 .13 -.10 .00 -.26 .13 .00
6 6 .00 .00 .02 -.28 -.17 .00 -.51 -.28 .00
7 8 .00 .00 .00 -.13 -.10 .00 -.26 -.13 .00
8 6 .00 .00 -.62 .00 .03 .01 .03 .00 .00
9 8 .00 .00 -.19 .00 .00 .00 .00 .00 .00
10 6 .00 .00 -.62 .00 .03 -.01 .03 .00 .00
11 8 .00 .00 -.19 .00 .00 .00 .00 .00 .00
4 5 6
?A ?A ?B
Frequencies -- -424.2546 -339.4451 -238.5867
Red. masses -- 12.8512 13.4976 16.7585
Frc consts -- 1.3628 .9163 .5621
IR Inten -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 24 .00 .00 .00 .00 .00 .00 .00 .00 .27
2 6 .00 -.21 .00 .00 .41 .00 .00 .00 -.31
3 8 .00 -.09 .00 .00 .31 .00 .00 .00 -.31
4 6 -.19 .11 .00 .37 -.21 .00 .00 .00 -.35
5 8 -.09 .05 .00 .28 -.16 .00 .00 .00 -.35
6 6 .19 .11 .00 -.37 -.21 .00 .00 .00 -.35
7 8 .09 .05 .00 -.28 -.16 .00 .00 .00 -.35
8 6 .00 .00 .57 .00 .00 .22 .00 .02 .26
9 8 .00 .00 .30 .00 .00 .19 .00 .02 .24
10 6 .00 .00 -.57 .00 .00 -.22 .00 -.02 .26
11 8 .00 .00 -.30 .00 .00 -.19 .00 -.02 .24
7 8 9
?A ?B ?B
Frequencies -- -230.2958 -229.8060 -229.7184
Red. masses -- 17.0343 13.8944 13.9015
Frc consts -- .5323 .4323 .4322
IR Inten -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 24 .00 .28 .00 .00 .00 .00 .00 .00 -.01
2 6 .00 .29 .00 .00 .00 .00 .00 .00 .46
3 8 .00 .25 .00 .00 .00 .00 .00 .00 .44
4 6 -.14 .03 .00 .00 .00 .38 .00 .00 -.20
5 8 -.14 .01 .00 .00 .00 .37 .00 .00 -.19
6 6 .14 .03 .00 .00 .00 -.38 .00 .00 -.20
7 8 .14 .01 .00 .00 .00 -.37 .00 .00 -.19
8 6 .00 -.41 .00 .34 .00 .00 .00 .34 -.01
9 8 .00 -.42 .00 .32 .00 .00 .00 .32 -.01
10 6 .00 -.41 .00 -.34 .00 .00 .00 -.34 -.01
11 8 .00 -.42 .00 -.32 .00 .00 .00 -.32 -.01
10 11 12
?A ?A ?A
Frequencies -- -228.6343 -141.1363 -137.3078
Red. masses -- 16.9270 14.4674 14.4918
Frc consts -- .5213 .1698 .1610
IR Inten -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 24 .28 .00 .00 .00 -.11 .00 -.11 .00 .00
2 6 -.04 .00 .00 .00 -.14 .00 .51 .00 .00
3 8 -.06 .00 .00 .00 -.13 .00 .53 .00 .00
4 6 .20 -.14 .00 .28 .35 .00 .02 .28 .00
5 8 .17 -.13 .00 .28 .36 .00 .03 .29 .00
6 6 .20 .14 .00 -.28 .35 .00 .02 -.28 .00
7 8 .17 .13 .00 -.28 .36 .00 .03 -.29 .00
8 6 -.41 .00 .00 .00 -.19 .00 -.18 .00 .00
9 8 -.43 .00 .00 .00 -.19 .00 -.18 .00 .00
10 6 -.41 .00 .00 .00 -.19 .00 -.18 .00 .00
11 8 -.43 .00 .00 .00 -.19 .00 -.18 .00 .00
13 14 15
?B ?B ?A
Frequencies -- 784.1348 784.2264 784.2955
Red. masses -- 13.2068 13.2062 14.7031
Frc consts -- 4.7844 4.7853 5.3287
IR Inten -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 24 .00 .00 .00 .00 .00 .00 .00 .00 .00
2 6 .00 .00 .04 .00 .00 .00 .00 .20 .00
3 8 .00 .00 -.13 .00 .00 .00 .00 -.27 .00
4 6 .00 .00 -.02 .00 .00 .04 .17 -.10 .00
5 8 .00 .00 .07 .00 .00 -.12 -.23 .13 .00
6 6 .00 .00 -.02 .00 .00 -.04 -.17 -.10 .00
7 8 .00 .00 .07 .00 .00 .12 .23 .13 .00
8 6 .00 .59 .00 .59 .00 .00 .00 .00 -.32
9 8 .00 -.37 .00 -.37 .00 .00 .00 .00 .48
10 6 .00 -.59 .00 -.59 .00 .00 .00 .00 .32
11 8 .00 .37 .00 .37 .00 .00 .00 .00 -.48
16 17 18
?A ?A ?B
Frequencies -- 795.9574 796.0600 812.4349
Red. masses -- 13.4171 13.4152 13.0642
Frc consts -- 5.0083 5.0089 5.0805
IR Inten -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 24 .00 .01 .00 .01 .00 .00 .00 .00 .00
2 6 .00 -.01 .00 .03 .00 .00 .00 .00 .00
3 8 .00 -.01 .00 -.03 .00 .00 .00 .00 .00
4 6 .02 .02 .00 .00 .02 .00 .00 .00 .59
5 8 -.01 -.02 .00 -.02 -.01 .00 .00 .00 -.36
6 6 -.02 .02 .00 .00 -.02 .00 .00 .00 -.59
7 8 .01 -.02 .00 -.02 .01 .00 .00 .00 .36
8 6 .00 -.57 .00 -.57 .00 .00 -.14 .00 .00
9 8 .00 .42 .00 .42 .00 .00 .00 .00 .00
10 6 .00 -.57 .00 -.57 .00 .00 .14 .00 .00
11 8 .00 .42 .00 .42 .00 .00 .00 .00 .00
19 20 21
?B ?B ?A
Frequencies -- 812.5978 817.6278 821.9243
Red. masses -- 13.0639 13.4328 12.7662
Frc consts -- 5.0825 5.2909 5.0813
IR Inten -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 24 .00 .00 .00 .00 .00 .01 .00 .00 .00
2 6 .00 .00 .67 .00 .00 .48 .52 .00 .00
3 8 .00 .00 -.41 .00 .00 -.35 -.25 .00 .00
4 6 .00 .00 -.35 .00 .00 .45 -.26 -.45 .00
5 8 .00 .00 .22 .00 .00 -.34 .13 .22 .00
6 6 .00 .00 -.35 .00 .00 .45 -.26 .45 .00
7 8 .00 .00 .22 .00 .00 -.34 .13 -.22 .00
8 6 .00 -.14 .00 .00 .00 .05 .00 .00 .00
9 8 .00 .00 .00 .00 .00 -.05 .00 .00 .00
10 6 .00 .14 .00 .00 .00 .05 .00 .00 .00
11 8 .00 .00 .00 .00 .00 -.05 .00 .00 .00
22 23 24
?A ?A ?B
Frequencies -- 836.9813 837.0168 871.6211
Red. masses -- 13.3896 13.3829 15.3133
Frc consts -- 5.5265 5.5242 6.8545
IR Inten -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 24 .00 -.01 .00 -.01 .00 .00 .00 .00 .14
2 6 .00 .02 .00 .66 .00 .00 .00 .00 -.04
3 8 .00 -.02 .00 -.48 .00 .00 .00 .00 .05
4 6 .28 .50 .00 .18 .27 .00 .00 .00 -.04
5 8 -.20 -.37 .00 -.14 -.20 .00 .00 .00 .05
6 6 -.28 .50 .00 .18 -.27 .00 .00 .00 -.04
7 8 .20 -.37 .00 -.14 .20 .00 .00 .00 .05
8 6 .00 .03 .00 .03 .00 .00 .00 .00 .41
9 8 .00 -.02 .00 -.02 .00 .00 .00 .00 -.56
10 6 .00 .03 .00 .03 .00 .00 .00 .00 .41
11 8 .00 -.02 .00 -.02 .00 .00 .00 .00 -.56
25 26 27
?A ?A ?A
Frequencies -- 942.3051 943.2406 1444.0547
Red. masses -- 14.4800 14.4724 13.9297
Frc consts -- 7.5754 7.5864 17.1144
IR Inten -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 24 .00 -.08 .00 -.08 .00 .00 .00 .00 .00
2 6 .00 -.54 .00 .02 .00 .00 .00 -.34 .00
3 8 .00 .61 .00 -.02 .00 .00 .00 .33 .00
4 6 .24 -.12 .00 -.40 .25 .00 -.30 .17 .00
5 8 -.27 .14 .00 .45 -.27 .00 .28 -.16 .00
6 6 -.24 -.12 .00 -.40 -.25 .00 .30 .17 .00
7 8 .27 .14 .00 .45 .27 .00 -.28 -.16 .00
8 6 .00 -.02 .00 -.02 .00 .00 .00 .00 -.29
9 8 .00 -.01 .00 -.01 .00 .00 .00 .00 .29
10 6 .00 -.02 .00 -.02 .00 .00 .00 .00 .29
11 8 .00 -.01 .00 -.01 .00 .00 .00 .00 -.29
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 24 and mass 51.94051
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 8 and mass 15.99491
Atom 4 has atomic number 6 and mass 12.00000
Atom 5 has atomic number 8 and mass 15.99491
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 8 and mass 15.99491
Atom 8 has atomic number 6 and mass 12.00000
Atom 9 has atomic number 8 and mass 15.99491
Atom 10 has atomic number 6 and mass 12.00000
Atom 11 has atomic number 8 and mass 15.99491
Molecular mass: 191.91508 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 2303.229532623.786812623.78701
X .00000 .00000 1.00000
Y .00000 1.00000 .00000
Z 1.00000 .00000 .00000
This molecule is an asymmetric top.
Rotational symmetry number 6.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) .03761 .03301 .03301
Rotational constants (GHZ): .78357 .68784 .68784
12 imaginary frequencies ignored.
Zero-point vibrational energy 78262.6 (Joules/Mol)
18.70520 (Kcal/Mol)
Vibrational temperatures: 1128.19 1128.33 1128.42 1145.20 1145.35
(Kelvin) 1168.91 1169.15 1176.38 1182.56 1204.23
1204.28 1254.07 1355.77 1357.11 2077.67
Zero-point correction= .029809 (Hartree/Particle)
Thermal correction to Energy= .033640
Thermal correction to Enthalpy= .034584
Thermal correction to Gibbs Free Energy= .000438
Sum of electronic and zero-point Energies= -650.104097
Sum of electronic and thermal Energies= -650.100266
Sum of electronic and thermal Enthalpies= -650.099321
Sum of electronic and thermal Free Energies= -650.133467
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 21.109 14.508 71.866
Electronic .000 .000 .000
Translational .889 2.981 41.661
Rotational .889 2.981 27.579
Vibrational 19.332 8.547 2.626
Q Log10(Q) Ln(Q)
Total Bot .628766D+00 -.201511 -.463996
Total V=0 .323207D+14 13.509481 31.106729
Vib (Bot) .253267D-13 -13.596422 -31.306919
Vib (V=0) .130188D+01 .114570 .263806
Electronic .100000D+01 .000000 .000000
Translational .104501D+09 8.019119 18.464703
Rotational .237570D+06 5.375792 12.378219
CrCO5 at D3H CoIn
IR Spectrum
1
4 9 8 88887 7
4 4 7 32119 8
4 2 2 72826 4
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 24 .000000000 -.000005044 .000000000
2 6 .000000000 .000065697 .000000000
3 8 .000000000 -.000017864 .000000000
4 6 .000072027 -.000038573 .000000000
5 8 -.000027777 .000015462 .000000000
6 6 -.000072027 -.000038573 .000000000
7 8 .000027777 .000015462 .000000000
8 6 .000000000 .000002316 .000041309
9 8 .000000000 -.000000599 -.000033713
10 6 .000000000 .000002316 -.000041309
11 8 .000000000 -.000000599 .000033713
-------------------------------------------------------------------
Cartesian Forces: Max .000072027 RMS .000027924
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 Cr .000000( 1) -.000005( 12) .000000( 23)
2 C .000000( 2) .000066( 13) .000000( 24)
3 O .000000( 3) -.000018( 14) .000000( 25)
4 C .000072( 4) -.000039( 15) .000000( 26)
5 O -.000028( 5) .000015( 16) .000000( 27)
6 C -.000072( 6) -.000039( 17) .000000( 28)
7 O .000028( 7) .000015( 18) .000000( 29)
8 C .000000( 8) .000002( 19) .000041( 30)
9 O .000000( 9) -.000001( 20) -.000034( 31)
10 C .000000( 10) .000002( 21) -.000041( 32)
11 O .000000( 11) -.000001( 22) .000034( 33)
------------------------------------------------------------------------
Internal Forces: Max .000072027 RMS .000027924
Force constants in Cartesian coordinates:
1 2 3 4 5
1 -.158977D+00
2 .000000D+00 -.158415D+00
3 .000000D+00 .000000D+00 -.296919D+00
4 -.334307D-02 .000000D+00 .000000D+00 .184121D+00
5 .000000D+00 .125404D+00 .000000D+00 .000000D+00 .160426D+00
6 .000000D+00 .000000D+00 -.169180D-03 .000000D+00 .000000D+00
7 .148073D-01 .000000D+00 .000000D+00 -.184569D+00 .000000D+00
8 .000000D+00 -.561501D-01 .000000D+00 .000000D+00 -.314037D+00
9 .000000D+00 .000000D+00 .173400D-01 .000000D+00 .000000D+00
10 .937694D-01 -.542561D-01 .000000D+00 -.459965D-03 .503446D-01
11 -.542664D-01 .289231D-01 .000000D+00 .276895D-03 -.293962D-01
12 .000000D+00 .000000D+00 .317068D-03 .000000D+00 .000000D+00
13 -.383739D-01 .303493D-01 .000000D+00 .700078D-03 -.555418D-01
14 .304326D-01 -.289104D-02 .000000D+00 -.432355D-03 .329438D-01
15 .000000D+00 .000000D+00 .173291D-01 .000000D+00 .000000D+00
16 .937694D-01 .542561D-01 .000000D+00 -.459965D-03 -.503446D-01
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21 .000000D+00 .000000D+00 .173291D-01 .000000D+00 .000000D+00
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23 .000000D+00 -.233541D-02 .304265D-04 .000000D+00 .753942D-02
24 .000000D+00 .530349D-04 .197101D+00 .000000D+00 .710981D-01
25 .209062D-01 .000000D+00 .000000D+00 .119899D-03 .000000D+00
26 .000000D+00 .208839D-01 .669826D-05 .000000D+00 .301664D-02
27 .000000D+00 .151420D-04 -.748730D-01 .000000D+00 -.759136D-01
28 -.254533D-02 .000000D+00 .000000D+00 .153570D-02 .000000D+00
29 .000000D+00 -.233541D-02 -.304265D-04 .000000D+00 .753942D-02
30 .000000D+00 -.530349D-04 .197101D+00 .000000D+00 -.710981D-01
31 .209062D-01 .000000D+00 .000000D+00 .119899D-03 .000000D+00
32 .000000D+00 .208839D-01 -.669826D-05 .000000D+00 .301664D-02
33 .000000D+00 -.151420D-04 -.748730D-01 .000000D+00 .759136D-01
6 7 8 9 10
6 .167578D+00
7 .000000D+00 .169533D+00
8 .000000D+00 .000000D+00 .379411D+00
9 -.181544D+00 .000000D+00 .000000D+00 .162252D+00
10 .000000D+00 .689568D-03 -.555501D-01 .000000D+00 .165976D+00
11 .000000D+00 -.434314D-03 .329253D-01 .000000D+00 .874780D-02
12 .142084D-03 .000000D+00 .000000D+00 -.788469D-04 .000000D+00
13 .000000D+00 -.780159D-03 .602096D-01 .000000D+00 -.281845D+00
14 .000000D+00 .533986D-03 -.358326D-01 .000000D+00 .558090D-01
15 -.778800D-04 .000000D+00 .000000D+00 .420842D-04 .000000D+00
16 .000000D+00 .689568D-03 .555501D-01 .000000D+00 -.435220D-01
17 .000000D+00 .434314D-03 .329253D-01 .000000D+00 -.248470D-01
18 .142084D-03 .000000D+00 .000000D+00 -.788469D-04 .000000D+00
19 .000000D+00 -.780159D-03 -.602096D-01 .000000D+00 .489601D-01
20 .000000D+00 -.533986D-03 -.358326D-01 .000000D+00 .274860D-01
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24 .482653D-02 .000000D+00 -.746743D-01 .277090D-02 .615573D-01
25 .000000D+00 .715939D-04 .000000D+00 .000000D+00 .230608D-02
26 -.997051D-03 .000000D+00 -.193719D-02 .573644D-04 -.125221D-02
27 .217676D-02 .000000D+00 .825624D-01 -.175791D-02 -.657284D-01
28 .000000D+00 .133373D-03 .000000D+00 .000000D+00 .590995D-02
29 .940246D-02 .000000D+00 .232790D-03 .115202D-02 -.261483D-02
30 .482653D-02 .000000D+00 .746743D-01 .277090D-02 -.615573D-01
31 .000000D+00 .715939D-04 .000000D+00 .000000D+00 .230608D-02
32 .997051D-03 .000000D+00 -.193719D-02 -.573644D-04 -.125221D-02
33 .217676D-02 .000000D+00 -.825624D-01 -.175791D-02 .657284D-01
11 12 13 14 15
11 .178580D+00
12 .000000D+00 .167164D+00
13 .559376D-01 .000000D+00 .327055D+00
14 -.217330D+00 .000000D+00 -.902922D-01 .222318D+00
15 .000000D+00 -.181589D+00 .000000D+00 .000000D+00 .162306D+00
16 .248470D-01 .000000D+00 .489601D-01 -.274860D-01 .000000D+00
17 .141142D-01 .000000D+00 .275273D-01 -.154472D-01 .000000D+00
18 .000000D+00 .116300D-03 .000000D+00 .000000D+00 -.779047D-04
19 -.275273D-01 .000000D+00 -.533301D-01 .298198D-01 .000000D+00
20 -.154472D-01 .000000D+00 -.298198D-01 .167462D-01 .000000D+00
21 .000000D+00 -.779047D-04 .000000D+00 .000000D+00 .418644D-04
22 -.252863D-02 -.813109D-02 .246135D-03 -.643530D-04 -.996918D-03
23 .296370D-02 .470453D-02 -.557948D-04 .179002D-03 .575868D-03
24 -.355728D-01 .483420D-02 -.646641D-01 .373365D-01 .276999D-02
25 -.126201D-02 -.865724D-03 -.143905D-02 .871962D-03 .493420D-04
26 .851800D-03 .498181D-03 .870756D-03 -.432735D-03 -.286136D-04
27 .379673D-01 .216883D-02 .714948D-01 -.412797D-01 -.175698D-02
28 -.252863D-02 .813109D-02 .246135D-03 -.643530D-04 .996918D-03
29 .296370D-02 -.470453D-02 -.557948D-04 .179002D-03 -.575868D-03
30 .355728D-01 .483420D-02 .646641D-01 -.373365D-01 .276999D-02
31 -.126201D-02 .865724D-03 -.143905D-02 .871962D-03 -.493420D-04
32 .851800D-03 -.498181D-03 .870756D-03 -.432735D-03 .286136D-04
33 -.379673D-01 .216883D-02 -.714948D-01 .412797D-01 -.175698D-02
16 17 18 19 20
16 .165976D+00
17 -.874780D-02 .178580D+00
18 .000000D+00 .000000D+00 .167164D+00
19 -.281845D+00 -.559376D-01 .000000D+00 .327055D+00
20 -.558090D-01 -.217330D+00 .000000D+00 .902922D-01 .222318D+00
21 .000000D+00 .000000D+00 -.181589D+00 .000000D+00 .000000D+00
22 .590995D-02 .252863D-02 .813109D-02 .246135D-03 .643530D-04
23 .261483D-02 .296370D-02 .470453D-02 .557948D-04 .179002D-03
24 -.615573D-01 -.355728D-01 .483420D-02 .646641D-01 .373365D-01
25 .230608D-02 .126201D-02 .865724D-03 -.143905D-02 -.871962D-03
26 .125221D-02 .851800D-03 .498181D-03 -.870756D-03 -.432735D-03
27 .657284D-01 .379673D-01 .216883D-02 -.714948D-01 -.412797D-01
28 .590995D-02 .252863D-02 -.813109D-02 .246135D-03 .643530D-04
29 .261483D-02 .296370D-02 -.470453D-02 .557948D-04 .179002D-03
30 .615573D-01 .355728D-01 .483420D-02 -.646641D-01 -.373365D-01
31 .230608D-02 .126201D-02 -.865724D-03 -.143905D-02 -.871962D-03
32 .125221D-02 .851800D-03 -.498181D-03 -.870756D-03 -.432735D-03
33 -.657284D-01 -.379673D-01 .216883D-02 .714948D-01 .412797D-01
21 22 23 24 25
21 .162306D+00
22 .996918D-03 .158589D+00
23 .575868D-03 .000000D+00 .158372D+00
24 .276999D-02 .000000D+00 -.307736D-04 .601997D-01
25 -.493420D-04 -.172086D+00 .000000D+00 .000000D+00 .149308D+00
26 -.286136D-04 .000000D+00 -.172133D+00 .171087D-04 .000000D+00
27 -.175698D-02 .000000D+00 -.639690D-05 -.262545D+00 .000000D+00
28 -.996918D-03 .215870D-02 .000000D+00 .000000D+00 -.971829D-04
29 -.575868D-03 .000000D+00 .213292D-02 .104537D-04 .000000D+00
30 .276999D-02 .000000D+00 -.104537D-04 -.687228D-01 .000000D+00
31 .493420D-04 -.971829D-04 .000000D+00 .000000D+00 .435304D-04
32 .286136D-04 .000000D+00 -.947226D-04 .000000D+00 .000000D+00
33 -.175698D-02 .000000D+00 .108736D-04 .511614D-01 .000000D+00
26 27 28 29 30
26 .149383D+00
27 -.230924D-04 .340039D+00
28 .000000D+00 .000000D+00 .158589D+00
29 -.947226D-04 -.108736D-04 .000000D+00 .158372D+00
30 .000000D+00 .511614D-01 .000000D+00 .307736D-04 .601997D-01
31 .000000D+00 .000000D+00 -.172086D+00 .000000D+00 .000000D+00
32 .432771D-04 .114091D-05 .000000D+00 -.172133D+00 -.171087D-04
33 -.114091D-05 -.550249D-01 .000000D+00 .639690D-05 -.262545D+00
31 32 33
31 .149308D+00
32 .000000D+00 .149383D+00
33 .000000D+00 .230924D-04 .340039D+00
Force constants in internal coordinates:
1 2 3 4 5
1 -.158977D+00
2 -.334307D-02 .184121D+00
3 .148073D-01 -.184569D+00 .169533D+00
4 .937694D-01 -.459965D-03 .689568D-03 .165976D+00
5 -.383739D-01 .700078D-03 -.780159D-03 -.281845D+00 .327055D+00
6 .937694D-01 -.459965D-03 .689568D-03 -.435220D-01 .489601D-01
7 -.383739D-01 .700078D-03 -.780159D-03 .489601D-01 -.533301D-01
8 -.254533D-02 .153570D-02 .133373D-03 .590995D-02 .246135D-03
9 .209062D-01 .119899D-03 .715939D-04 .230608D-02 -.143905D-02
10 -.254533D-02 .153570D-02 .133373D-03 .590995D-02 .246135D-03
11 .209062D-01 .119899D-03 .715939D-04 .230608D-02 -.143905D-02
12 .000000D+00 .000000D+00 .000000D+00 -.542561D-01 .303493D-01
13 .000000D+00 .000000D+00 .000000D+00 .503446D-01 -.555418D-01
14 .000000D+00 .000000D+00 .000000D+00 -.555501D-01 .602096D-01
15 -.542664D-01 .276895D-03 -.434314D-03 .874780D-02 .559376D-01
16 .304326D-01 -.432355D-03 .533986D-03 .558090D-01 -.902922D-01
17 .542664D-01 -.276895D-03 .434314D-03 -.248470D-01 .275273D-01
18 -.304326D-01 .432355D-03 -.533986D-03 .274860D-01 -.298198D-01
19 .000000D+00 .000000D+00 .000000D+00 -.261483D-02 -.557948D-04
20 .000000D+00 .000000D+00 .000000D+00 -.125221D-02 .870756D-03
21 .000000D+00 .000000D+00 .000000D+00 -.261483D-02 -.557948D-04
22 .000000D+00 .000000D+00 .000000D+00 -.125221D-02 .870756D-03
23 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
24 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
25 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
26 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
27 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
28 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
29 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
30 .000000D+00 .000000D+00 .000000D+00 .615573D-01 -.646641D-01
31 .000000D+00 .000000D+00 .000000D+00 -.657284D-01 .714948D-01
32 .000000D+00 .000000D+00 .000000D+00 -.615573D-01 .646641D-01
33 .000000D+00 .000000D+00 .000000D+00 .657284D-01 -.714948D-01
6 7 8 9 10
6 .165976D+00
7 -.281845D+00 .327055D+00
8 .590995D-02 .246135D-03 .158589D+00
9 .230608D-02 -.143905D-02 -.172086D+00 .149308D+00
10 .590995D-02 .246135D-03 .215870D-02 -.971829D-04 .158589D+00
11 .230608D-02 -.143905D-02 -.971829D-04 .435304D-04 -.172086D+00
12 .542561D-01 -.303493D-01 .000000D+00 .000000D+00 .000000D+00
13 -.503446D-01 .555418D-01 .000000D+00 .000000D+00 .000000D+00
14 .555501D-01 -.602096D-01 .000000D+00 .000000D+00 .000000D+00
15 .248470D-01 -.275273D-01 -.252863D-02 -.126201D-02 -.252863D-02
16 -.274860D-01 .298198D-01 -.643530D-04 .871962D-03 -.643530D-04
17 -.874780D-02 -.559376D-01 .252863D-02 .126201D-02 .252863D-02
18 -.558090D-01 .902922D-01 .643530D-04 -.871962D-03 .643530D-04
19 .261483D-02 .557948D-04 .000000D+00 .000000D+00 .000000D+00
20 .125221D-02 -.870756D-03 .000000D+00 .000000D+00 .000000D+00
21 .261483D-02 .557948D-04 .000000D+00 .000000D+00 .000000D+00
22 .125221D-02 -.870756D-03 .000000D+00 .000000D+00 .000000D+00
23 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
24 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
25 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
26 .000000D+00 .000000D+00 -.813109D-02 -.865724D-03 .813109D-02
27 .000000D+00 .000000D+00 -.996918D-03 .493420D-04 .996918D-03
28 .000000D+00 .000000D+00 .813109D-02 .865724D-03 -.813109D-02
29 .000000D+00 .000000D+00 .996918D-03 -.493420D-04 -.996918D-03
30 -.615573D-01 .646641D-01 .000000D+00 .000000D+00 .000000D+00
31 .657284D-01 -.714948D-01 .000000D+00 .000000D+00 .000000D+00
32 .615573D-01 -.646641D-01 .000000D+00 .000000D+00 .000000D+00
33 -.657284D-01 .714948D-01 .000000D+00 .000000D+00 .000000D+00
11 12 13 14 15
11 .149308D+00
12 .000000D+00 -.158415D+00
13 .000000D+00 .125404D+00 .160426D+00
14 .000000D+00 -.561501D-01 -.314037D+00 .379411D+00
15 -.126201D-02 .289231D-01 -.293962D-01 .329253D-01 .178580D+00
16 .871962D-03 -.289104D-02 .329438D-01 -.358326D-01 -.217330D+00
17 .126201D-02 .289231D-01 -.293962D-01 .329253D-01 .141142D-01
18 -.871962D-03 -.289104D-02 .329438D-01 -.358326D-01 -.154472D-01
19 .000000D+00 -.233541D-02 .753942D-02 .232790D-03 .296370D-02
20 .000000D+00 .208839D-01 .301664D-02 -.193719D-02 .851800D-03
21 .000000D+00 -.233541D-02 .753942D-02 .232790D-03 .296370D-02
22 .000000D+00 .208839D-01 .301664D-02 -.193719D-02 .851800D-03
23 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
24 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
25 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
26 .865724D-03 .000000D+00 .000000D+00 .000000D+00 .000000D+00
27 -.493420D-04 .000000D+00 .000000D+00 .000000D+00 .000000D+00
28 -.865724D-03 .000000D+00 .000000D+00 .000000D+00 .000000D+00
29 .493420D-04 .000000D+00 .000000D+00 .000000D+00 .000000D+00
30 .000000D+00 .530349D-04 .710981D-01 -.746743D-01 -.355728D-01
31 .000000D+00 .151420D-04 -.759136D-01 .825624D-01 .379673D-01
32 .000000D+00 -.530349D-04 -.710981D-01 .746743D-01 .355728D-01
33 .000000D+00 -.151420D-04 .759136D-01 -.825624D-01 -.379673D-01
16 17 18 19 20
16 .222318D+00
17 -.154472D-01 .178580D+00
18 .167462D-01 -.217330D+00 .222318D+00
19 .179002D-03 .296370D-02 .179002D-03 .158372D+00
20 -.432735D-03 .851800D-03 -.432735D-03 -.172133D+00 .149383D+00
21 .179002D-03 .296370D-02 .179002D-03 .213292D-02 -.947226D-04
22 -.432735D-03 .851800D-03 -.432735D-03 -.947226D-04 .432771D-04
23 .000000D+00 .000000D+00 .000000D+00 .304265D-04 .669826D-05
24 .000000D+00 .000000D+00 .000000D+00 -.940246D-02 -.997051D-03
25 .000000D+00 .000000D+00 .000000D+00 -.115202D-02 .573644D-04
26 .000000D+00 .000000D+00 .000000D+00 .470453D-02 .498181D-03
27 .000000D+00 .000000D+00 .000000D+00 .575868D-03 -.286136D-04
28 .000000D+00 .000000D+00 .000000D+00 .470453D-02 .498181D-03
29 .000000D+00 .000000D+00 .000000D+00 .575868D-03 -.286136D-04
30 .373365D-01 -.355728D-01 .373365D-01 -.307736D-04 .171087D-04
31 -.412797D-01 .379673D-01 -.412797D-01 -.639690D-05 -.230924D-04
32 -.373365D-01 .355728D-01 -.373365D-01 -.104537D-04 .000000D+00
33 .412797D-01 -.379673D-01 .412797D-01 .108736D-04 -.114091D-05
21 22 23 24 25
21 .158372D+00
22 -.172133D+00 .149383D+00
23 -.304265D-04 -.669826D-05 -.296919D+00
24 .940246D-02 .997051D-03 -.169180D-03 .167578D+00
25 .115202D-02 -.573644D-04 .173400D-01 -.181544D+00 .162252D+00
26 -.470453D-02 -.498181D-03 .317068D-03 .142084D-03 -.788469D-04
27 -.575868D-03 .286136D-04 .173291D-01 -.778800D-04 .420842D-04
28 -.470453D-02 -.498181D-03 .317068D-03 .142084D-03 -.788469D-04
29 -.575868D-03 .286136D-04 .173291D-01 -.778800D-04 .420842D-04
30 .104537D-04 .000000D+00 .197101D+00 .482653D-02 .277090D-02
31 -.108736D-04 .114091D-05 -.748730D-01 .217676D-02 -.175791D-02
32 .307736D-04 -.171087D-04 .197101D+00 .482653D-02 .277090D-02
33 .639690D-05 .230924D-04 -.748730D-01 .217676D-02 -.175791D-02
26 27 28 29 30
26 .167164D+00
27 -.181589D+00 .162306D+00
28 .116300D-03 -.779047D-04 .167164D+00
29 -.779047D-04 .418644D-04 -.181589D+00 .162306D+00
30 .483420D-02 .276999D-02 .483420D-02 .276999D-02 .601997D-01
31 .216883D-02 -.175698D-02 .216883D-02 -.175698D-02 -.262545D+00
32 .483420D-02 .276999D-02 .483420D-02 .276999D-02 -.687228D-01
33 .216883D-02 -.175698D-02 .216883D-02 -.175698D-02 .511614D-01
31 32 33
31 .340039D+00
32 .511614D-01 .601997D-01
33 -.550249D-01 -.262545D+00 .340039D+00
Leave Link 716 at Wed Mar 17 06:16:59 2004, MaxMem= 40000000 cpu: .1
(Enter /gaussian01b1/g01/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
Eigenvalues --- -.46165 -.23318 -.23254 -.08782 -.05892
Eigenvalues --- -.03707 -.03465 -.03395 -.02781 -.02780
Eigenvalues --- -.01092 -.01036 .31316 .31319 .32746
Eigenvalues --- .32750 .33785 .33794 .33812 .34542
Eigenvalues --- .34667 .36131 .36147 .46808 .50721
Eigenvalues --- .50804 1.12068
Eigenvalue 1 out of range, new value = .461654 Eigenvector:
1
X1 .00000
Y1 .00000
Z1 .80646
X2 .00000
Y2 .00000
Z2 -.03190
X3 .00000
Y3 .00000
Z3 -.05507
X4 .00000
Y4 .00000
Z4 -.03245
X5 .00000
Y5 .00000
Z5 -.05505
X6 .00000
Y6 .00000
Z6 -.03245
X7 .00000
Y7 .00000
Z7 -.05505
X8 .00000
Y8 .00004
Z8 -.40682
X9 .00000
Y9 .00012
Z9 -.05660
X10 .00000
Y10 -.00004
Z10 -.40682
X11 .00000
Y11 -.00012
Z11 -.05660
Eigenvalue 2 out of range, new value = .233184 Eigenvector:
1
X1 .83216
Y1 .00000
Z1 .00000
X2 -.04216
Y2 .00000
Z2 .00000
X3 -.07030
Y3 .00000
Z3 .00000
X4 -.32433
Y4 .16020
Z4 .00000
X5 -.10815
Y5 .02338
Z5 .00000
X6 -.32433
Y6 -.16020
Z6 .00000
X7 -.10815
Y7 -.02338
Z7 .00000
X8 -.03448
Y8 .00000
Z8 .00000
X9 -.07812
Y9 .00000
Z9 .00000
X10 -.03448
Y10 .00000
Z10 .00000
X11 -.07812
Y11 .00000
Z11 .00000
Eigenvalue 3 out of range, new value = .232535 Eigenvector:
1
X1 .00000
Y1 .83140
Z1 .00000
X2 .00000
Y2 -.42088
Z2 .00000
X3 .00000
Y3 -.12346
Z3 .00000
X4 .16037
Y4 -.13437
Z4 .00000
X5 .02215
Y5 -.08128
Z5 .00000
X6 -.16037
Y6 -.13437
Z6 .00000
X7 -.02215
Y7 -.08128
Z7 .00000
X8 .00000
Y8 -.03475
Z8 .00053
X9 .00000
Y9 -.07821
Z9 -.00032
X10 .00000
Y10 -.03475
Z10 -.00053
X11 .00000
Y11 -.07821
Z11 .00032
Eigenvalue 4 out of range, new value = .087818 Eigenvector:
1
X1 .00000
Y1 -.00147
Z1 .00000
X2 .00000
Y2 -.20655
Z2 .00000
X3 .00000
Y3 -.09933
Z3 .00000
X4 -.18222
Y4 .10373
Z4 .00000
X5 -.08793
Y5 .04982
Z5 .00000
X6 .18222
Y6 .10373
Z6 .00000
X7 .08793
Y7 .04982
Z7 .00000
X8 .00000
Y8 .00019
Z8 .56357
X9 .00000
Y9 .00025
Z9 .31928
X10 .00000
Y10 .00019
Z10 -.56357
X11 .00000
Y11 .00025
Z11 -.31928
Eigenvalue 5 out of range, new value = .058916 Eigenvector:
1
X1 .00000
Y1 .00057
Z1 .00000
X2 .00000
Y2 .41134
Z2 .00000
X3 .00000
Y3 .31957
Z3 .00000
X4 .36735
Y4 -.20713
Z4 .00000
X5 .28456
Y5 -.16050
Z5 .00000
X6 -.36735
Y6 -.20713
Z6 .00000
X7 -.28456
Y7 -.16050
Z7 .00000
X8 .00000
Y8 .00094
Z8 .21589
X9 .00000
Y9 .00080
Z9 .18205
X10 .00000
Y10 .00094
Z10 -.21589
X11 .00000
Y11 .00080
Z11 -.18205
Eigenvalue 6 out of range, new value = .037066 Eigenvector:
1
X1 .00000
Y1 .00000
Z1 -.30064
X2 .00000
Y2 .00000
Z2 .27529
X3 .00000
Y3 .00000
Z3 .28358
X4 .00000
Y4 .00000
Z4 .28452
X5 .00000
Y5 .00000
Z5 .29178
X6 .00000
Y6 .00000
Z6 .28452
X7 .00000
Y7 .00000
Z7 .29178
X8 .00000
Y8 -.00447
Z8 -.34863
X9 .00000
Y9 -.00434
Z9 -.29840
X10 .00000
Y10 .00447
Z10 -.34863
X11 .00000
Y11 .00434
Z11 -.29840
Eigenvalue 7 out of range, new value = .034650 Eigenvector:
1
X1 .00000
Y1 .28827
Z1 .00000
X2 .00000
Y2 .42536
Z2 .00000
X3 .00000
Y3 .35116
Z3 .00000
X4 -.20506
Y4 .05868
Z4 .00000
X5 -.18061
Y5 .02892
Z5 .00000
X6 .20506
Y6 .05868
Z6 .00000
X7 .18061
Y7 .02892
Z7 .00000
X8 .00000
Y8 -.32792
Z8 .00113
X9 .00000
Y9 -.34619
Z9 .00101
X10 .00000
Y10 -.32792
Z10 -.00113
X11 .00000
Y11 -.34619
Z11 -.00101
Eigenvalue 8 out of range, new value = .033947 Eigenvector:
1
X1 .28452
Y1 .00000
Z1 .00000
X2 -.04812
Y2 .00000
Z2 .00000
X3 -.06568
Y3 .00000
Z3 .00000
X4 .30127
Y4 -.20220
Z4 .00000
X5 .24335
Y5 -.17815
Z5 .00000
X6 .30127
Y6 .20220
Z6 .00000
X7 .24335
Y7 .17815
Z7 .00000
X8 -.33216
Y8 .00000
Z8 .00000
X9 -.35111
Y9 .00000
Z9 .00000
X10 -.33216
Y10 .00000
Z10 .00000
X11 -.35111
Y11 .00000
Z11 .00000
Eigenvalue 9 out of range, new value = .027813 Eigenvector:
1
X1 .00000
Y1 .00000
Z1 .00000
X2 .00000
Y2 .00000
Z2 .00000
X3 .00000
Y3 .00000
Z3 .00000
X4 .00000
Y4 .00000
Z4 .37818
X5 .00000
Y5 .00000
Z5 .36960
X6 .00000
Y6 .00000
Z6 -.37818
X7 .00000
Y7 .00000
Z7 -.36960
X8 .33810
Y8 .00000
Z8 .00000
X9 .32568
Y9 .00000
Z9 .00000
X10 -.33810
Y10 .00000
Z10 .00000
X11 -.32568
Y11 .00000
Z11 .00000
Eigenvalue 10 out of range, new value = .027796 Eigenvector:
1
X1 .00000
Y1 .00000
Z1 -.00426
X2 .00000
Y2 .00000
Z2 .44008
X3 .00000
Y3 .00000
Z3 .43085
X4 .00000
Y4 .00000
Z4 -.21453
X5 .00000
Y5 .00000
Z5 -.20945
X6 .00000
Y6 .00000
Z6 -.21453
X7 .00000
Y7 .00000
Z7 -.20945
X8 .00000
Y8 .33829
Z8 -.00449
X9 .00000
Y9 .32553
Z9 -.00404
X10 .00000
Y10 -.33829
Z10 -.00449
X11 .00000
Y11 -.32553
Z11 -.00404
Eigenvalue 11 out of range, new value = .010923 Eigenvector:
1
X1 .00000
Y1 -.10774
Z1 .00000
X2 .00000
Y2 -.15609
Z2 .00000
X3 .00000
Y3 -.14219
Z3 .00000
X4 .27165
Y4 .32554
Z4 .00000
X5 .27459
Y5 .34318
Z5 .00000
X6 -.27165
Y6 .32554
Z6 .00000
X7 -.27459
Y7 .34318
Z7 .00000
X8 .00000
Y8 -.22181
Z8 -.00042
X9 .00000
Y9 -.22307
Z9 -.00047
X10 .00000
Y10 -.22181
Z10 .00042
X11 .00000
Y11 -.22307
Z11 .00047
Eigenvalue 12 out of range, new value = .010360 Eigenvector:
1
X1 -.11115
Y1 .00000
Z1 .00000
X2 .48154
Y2 .00000
Z2 .00000
X3 .50455
Y3 .00000
Z3 .00000
X4 -.00038
Y4 .27947
Z4 .00000
X5 .01501
Y5 .28195
Z5 .00000
X6 -.00038
Y6 -.27947
Z6 .00000
X7 .01501
Y7 -.28195
Z7 .00000
X8 -.21490
Y8 .00000
Z8 .00000
X9 -.21584
Y9 .00000
Z9 .00000
X10 -.21490
Y10 .00000
Z10 .00000
X11 -.21584
Y11 .00000
Z11 .00000
Angle between quadratic step and forces= 56.03 degrees.
Linear search not attempted -- first point.
TrRot= .000000 -.000002 .000000 .000000 .000000 .000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 .00000 .00000 .00000 .00000 .00000 .00000
Y1 .00000 -.00001 .00000 -.00005 -.00006 -.00006
Z1 .00000 .00000 .00000 .00000 .00000 .00000
X2 .00000 .00000 .00000 .00000 .00000 .00000
Y2 3.92071 .00007 .00000 .00051 .00051 3.92122
Z2 .00000 .00000 .00000 .00000 .00000 .00000
X3 .00000 .00000 .00000 .00000 .00000 .00000
Y3 6.03875 -.00002 .00000 .00034 .00033 6.03909
Z3 .00000 .00000 .00000 .00000 .00000 .00000
X4 3.39544 .00007 .00000 .00060 .00060 3.39604
Y4 -1.96036 -.00004 .00000 -.00026 -.00027 -1.96062
Z4 .00000 .00000 .00000 .00000 .00000 .00000
X5 5.22971 -.00003 .00000 .00038 .00038 5.23009
Y5 -3.01938 .00002 .00000 -.00014 -.00015 -3.01952
Z5 .00000 .00000 .00000 .00000 .00000 .00000
X6 -3.39544 -.00007 .00000 -.00060 -.00060 -3.39604
Y6 -1.96036 -.00004 .00000 -.00026 -.00027 -1.96062
Z6 .00000 .00000 .00000 .00000 .00000 .00000
X7 -5.22971 .00003 .00000 -.00038 -.00038 -5.23009
Y7 -3.01938 .00002 .00000 -.00014 -.00015 -3.01952
Z7 .00000 .00000 .00000 .00000 .00000 .00000
X8 .00000 .00000 .00000 .00000 .00000 .00000
Y8 .00000 .00000 .00000 .00001 .00001 .00001
Z8 3.80281 .00004 .00000 .00021 .00021 3.80302
X9 .00000 .00000 .00000 .00000 .00000 .00000
Y9 .00000 .00000 .00000 .00001 .00001 .00001
Z9 5.93047 -.00003 .00000 .00015 .00015 5.93062
X10 .00000 .00000 .00000 .00000 .00000 .00000
Y10 .00000 .00000 .00000 .00001 .00001 .00001
Z10 -3.80281 -.00004 .00000 -.00021 -.00021 -3.80302
X11 .00000 .00000 .00000 .00000 .00000 .00000
Y11 .00000 .00000 .00000 .00001 .00001 .00001
Z11 -5.93047 .00003 .00000 -.00015 -.00015 -5.93062
Item Value Threshold Converged?
Maximum Force .000072 .000450 YES
RMS Force .000028 .000300 YES
Maximum Displacement .000600 .001800 YES
RMS Displacement .000227 .001200 YES
Predicted change in Energy=-4.019995D-08
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Wed Mar 17 06:17:03 2004, MaxMem= 40000000 cpu: .2
(Enter /gaussian01b1/g01/l9999.exe)
Test job not archived.
1\1\GINC-AQUARIUS-E\Freq\CASSCF\Gen\C5Cr1O5\GRAHAM\17-Mar-2004\0\\#P C
AS(6,8,NROOT=2)/SDD EXTRABASIS GUESS=READ NOSYMM FREQ IOP(5/7=-1) POP=
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TO SEE A WORLD IN A GRAIN OF SAND
AND A HEAVEN IN A WILD FLOWER
HOLD INFINITY IN THE PALM OF YOUR HAND
AND ETERNITY IN AN HOUR
-- WILLIAM BLAKE
Job cpu time: 0 days 16 hours 3 minutes 26.2 seconds.
File lengths (MBytes): RWF= 2755 Int= 0 D2E= 0 Chk= 26 Scr= 440
Normal termination of Gaussian 01.