       |
| ||
| ||
|
|
Gaussian input/output files on MozartWarning! There must be a blank line after the list of atoms.
Input file: xxxx.com %NProcShared=4 %Mem=10GB #P HF/cc-pVDZ GFPRINT SCF=Tight Thiophene 0 1 S 0.000000 0.000000 1.198638 C 0.000000 1.243024 -0.010683 C 0.000000 0.715224 -1.272668 C 0.000000 -1.243024 -0.010683 C 0.000000 -0.715224 -1.272668 H 0.000000 -1.319531 -2.173349 H 0.000000 -2.283992 0.284349 H 0.000000 1.319531 -2.173349 H 0.000000 2.283992 0.284349 end of input
Output file: xxxx.out
Entering Gaussian System, Link 0=g03
Initial command:
/usr/local/chem/gaussian/D.01//g03/l1.exe /scratch/panor/gauscr/Gau-25251.inp -scrdir=/scratch/panor/gauscr/
Entering Link 1 = /usr/local/chem/gaussian/D.01//g03/l1.exe PID= 25252.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 03, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, 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. 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, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Wallingford CT, 2004.
******************************************
Gaussian 03: IA64L-G03RevD.01 13-Oct-2005
20-Feb-2006
******************************************
%NProcShared=4
Will use up to 4 processors via shared memory.
%Mem=10GB
-------------------------------
#P HF/cc-pVDZ GFPRINT SCF=Tight
-------------------------------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=16,11=9,16=1,24=100,25=1,30=1/1,2,3;
4//1;
5/5=2,32=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Feb 20 10:42:56 2006, MaxMem= 1342177280 cpu: 0.5
(Enter /usr/local/chem/gaussian/D.01//g03/l101.exe)
---------
Thiophene
---------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
S 0. 0. 1.19864
C 0. 1.24302 -0.01068
C 0. 0.71522 -1.27267
C 0. -1.24302 -0.01068
C 0. -0.71522 -1.27267
H 0. -1.31953 -2.17335
H 0. -2.28399 0.28435
H 0. 1.31953 -2.17335
H 0. 2.28399 0.28435
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9
IAtWgt= 32 12 12 12 12 1 1 1 1
AtmWgt= 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
Leave Link 101 at Mon Feb 20 10:42:56 2006, MaxMem= 1342177280 cpu: 0.3
(Enter /usr/local/chem/gaussian/D.01//g03/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 1.198638
2 6 0 0.000000 1.243024 -0.010683
3 6 0 0.000000 0.715224 -1.272668
4 6 0 0.000000 -1.243024 -0.010683
5 6 0 0.000000 -0.715224 -1.272668
6 1 0 0.000000 -1.319531 -2.173349
7 1 0 0.000000 -2.283992 0.284349
8 1 0 0.000000 1.319531 -2.173349
9 1 0 0.000000 2.283992 0.284349
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 S 0.000000
2 C 1.734234 0.000000
3 C 2.572722 1.367910 0.000000
4 C 1.734234 2.486048 2.329666 0.000000
5 C 2.572722 2.329666 1.430448 1.367910 0.000000
6 H 3.620975 3.353179 2.225186 2.164019 1.084626
7 H 2.460192 3.539334 3.379290 1.081970 2.210279
8 H 3.620975 2.164019 1.084626 3.353179 2.225186
9 H 2.460192 1.081970 2.210279 3.539334 3.379290
6 7 8 9
6 H 0.000000
7 H 2.640164 0.000000
8 H 2.639062 4.361841 0.000000
9 H 4.361841 4.567984 2.640164 0.000000
Stoichiometry C4H4S
Framework group C2V[C2(S),SGV(C4H4)]
Deg. of freedom 8
Full point group C2V
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 1.198638
2 6 0 0.000000 1.243024 -0.010683
3 6 0 0.000000 0.715224 -1.272668
4 6 0 0.000000 -1.243024 -0.010683
5 6 0 0.000000 -0.715224 -1.272668
6 1 0 0.000000 -1.319531 -2.173349
7 1 0 0.000000 -2.283992 0.284349
8 1 0 0.000000 1.319531 -2.173349
9 1 0 0.000000 2.283992 0.284349
---------------------------------------------------------------------
Rotational constants (GHZ): 7.9732711 5.3575649 3.2043990
Leave Link 202 at Mon Feb 20 10:42:56 2006, MaxMem= 1342177280 cpu: 0.2
(Enter /usr/local/chem/gaussian/D.01//g03/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
AO basis set:
Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.265097725504
0.1108000000D+06 0.2473264502D-03
0.1661000000D+05 0.1917849609D-02
0.3781000000D+04 0.9949164926D-02
0.1071000000D+04 0.4024606574D-01
0.3498000000D+03 0.1284272288D+00
0.1263000000D+03 0.3030281224D+00
0.4926000000D+02 0.4205361301D+00
0.2016000000D+02 0.2302228118D+00
0.5720000000D+01 0.2021310901D-01
Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 2.265097725504
0.1108000000D+06 0.5186543367D-06
0.1661000000D+05 0.8854114980D-05
0.3781000000D+04 -0.1103825516D-04
0.3498000000D+03 -0.2829767404D-02
0.1263000000D+03 -0.1420430521D-01
0.4926000000D+02 -0.7925957164D-01
0.2016000000D+02 -0.5717399668D-01
0.5720000000D+01 0.5041316107D+00
0.2182000000D+01 0.5986999344D+00
Atom S1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 2.265097725504
0.1108000000D+06 -0.3100151889D-06
0.1661000000D+05 -0.1521883796D-05
0.3781000000D+04 -0.1329167593D-04
0.1263000000D+03 0.1660999689D-02
0.4926000000D+02 0.6254159503D-02
0.2016000000D+02 0.1231523750D-01
0.5720000000D+01 -0.1292541306D+00
0.2182000000D+01 -0.4332201238D+00
0.4327000000D+00 0.1224752699D+01
Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.265097725504
0.1570000000D+00 0.1000000000D+01
Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 2.265097725504
0.3997000000D+03 0.4492098529D-02
0.9419000000D+02 0.3429423432D-01
0.2975000000D+02 0.1448173162D+00
0.1077000000D+02 0.3552755390D+00
0.4119000000D+01 0.4613191954D+00
0.1625000000D+01 0.2056299248D+00
Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 2.265097725504
0.9419000000D+02 0.3591120971D-03
0.2975000000D+02 -0.2649934096D-02
0.1077000000D+02 -0.2500977796D-02
0.4119000000D+01 -0.4704960514D-01
0.1625000000D+01 0.1371651777D+00
0.4726000000D+00 0.9235408885D+00
Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.265097725504
0.1407000000D+00 0.1000000000D+01
Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.265097725504
0.4790000000D+00 0.1000000000D+01
Atom C2 Shell 9 S 7 bf 19 - 19 0.000000000000 2.348974937891 -0.020187772495
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C2 Shell 10 S 7 bf 20 - 20 0.000000000000 2.348974937891 -0.020187772495
0.6665000000D+04 0.6283132185D-06
0.1000000000D+04 -0.5484799995D-04
0.6471000000D+02 -0.3631370641D-02
0.2106000000D+02 -0.1179836986D-01
0.7495000000D+01 -0.1109098848D+00
0.2797000000D+01 -0.1347422469D+00
0.5215000000D+00 0.1101758493D+01
Atom C2 Shell 11 S 1 bf 21 - 21 0.000000000000 2.348974937891 -0.020187772495
0.1596000000D+00 0.1000000000D+01
Atom C2 Shell 12 P 3 bf 22 - 24 0.000000000000 2.348974937891 -0.020187772495
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C2 Shell 13 P 1 bf 25 - 27 0.000000000000 2.348974937891 -0.020187772495
0.1517000000D+00 0.1000000000D+01
Atom C2 Shell 14 D 1 bf 28 - 32 0.000000000000 2.348974937891 -0.020187772495
0.5500000000D+00 0.1000000000D+01
Atom C3 Shell 15 S 7 bf 33 - 33 0.000000000000 1.351577484408 -2.404993807612
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C3 Shell 16 S 7 bf 34 - 34 0.000000000000 1.351577484408 -2.404993807612
0.6665000000D+04 0.6283132185D-06
0.1000000000D+04 -0.5484799995D-04
0.6471000000D+02 -0.3631370641D-02
0.2106000000D+02 -0.1179836986D-01
0.7495000000D+01 -0.1109098848D+00
0.2797000000D+01 -0.1347422469D+00
0.5215000000D+00 0.1101758493D+01
Atom C3 Shell 17 S 1 bf 35 - 35 0.000000000000 1.351577484408 -2.404993807612
0.1596000000D+00 0.1000000000D+01
Atom C3 Shell 18 P 3 bf 36 - 38 0.000000000000 1.351577484408 -2.404993807612
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C3 Shell 19 P 1 bf 39 - 41 0.000000000000 1.351577484408 -2.404993807612
0.1517000000D+00 0.1000000000D+01
Atom C3 Shell 20 D 1 bf 42 - 46 0.000000000000 1.351577484408 -2.404993807612
0.5500000000D+00 0.1000000000D+01
Atom C4 Shell 21 S 7 bf 47 - 47 0.000000000000 -2.348974937891 -0.020187772495
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C4 Shell 22 S 7 bf 48 - 48 0.000000000000 -2.348974937891 -0.020187772495
0.6665000000D+04 0.6283132185D-06
0.1000000000D+04 -0.5484799995D-04
0.6471000000D+02 -0.3631370641D-02
0.2106000000D+02 -0.1179836986D-01
0.7495000000D+01 -0.1109098848D+00
0.2797000000D+01 -0.1347422469D+00
0.5215000000D+00 0.1101758493D+01
Atom C4 Shell 23 S 1 bf 49 - 49 0.000000000000 -2.348974937891 -0.020187772495
0.1596000000D+00 0.1000000000D+01
Atom C4 Shell 24 P 3 bf 50 - 52 0.000000000000 -2.348974937891 -0.020187772495
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C4 Shell 25 P 1 bf 53 - 55 0.000000000000 -2.348974937891 -0.020187772495
0.1517000000D+00 0.1000000000D+01
Atom C4 Shell 26 D 1 bf 56 - 60 0.000000000000 -2.348974937891 -0.020187772495
0.5500000000D+00 0.1000000000D+01
Atom C5 Shell 27 S 7 bf 61 - 61 0.000000000000 -1.351577484408 -2.404993807612
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C5 Shell 28 S 7 bf 62 - 62 0.000000000000 -1.351577484408 -2.404993807612
0.6665000000D+04 0.6283132185D-06
0.1000000000D+04 -0.5484799995D-04
0.6471000000D+02 -0.3631370641D-02
0.2106000000D+02 -0.1179836986D-01
0.7495000000D+01 -0.1109098848D+00
0.2797000000D+01 -0.1347422469D+00
0.5215000000D+00 0.1101758493D+01
Atom C5 Shell 29 S 1 bf 63 - 63 0.000000000000 -1.351577484408 -2.404993807612
0.1596000000D+00 0.1000000000D+01
Atom C5 Shell 30 P 3 bf 64 - 66 0.000000000000 -1.351577484408 -2.404993807612
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C5 Shell 31 P 1 bf 67 - 69 0.000000000000 -1.351577484408 -2.404993807612
0.1517000000D+00 0.1000000000D+01
Atom C5 Shell 32 D 1 bf 70 - 74 0.000000000000 -1.351577484408 -2.404993807612
0.5500000000D+00 0.1000000000D+01
Atom H6 Shell 33 S 3 bf 75 - 75 0.000000000000 -2.493552215219 -4.107034231638
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H6 Shell 34 S 1 bf 76 - 76 0.000000000000 -2.493552215219 -4.107034231638
0.1220000000D+00 0.1000000000D+01
Atom H6 Shell 35 P 1 bf 77 - 79 0.000000000000 -2.493552215219 -4.107034231638
0.7270000000D+00 0.1000000000D+01
Atom H7 Shell 36 S 3 bf 80 - 80 0.000000000000 -4.316119372067 0.537341908248
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H7 Shell 37 S 1 bf 81 - 81 0.000000000000 -4.316119372067 0.537341908248
0.1220000000D+00 0.1000000000D+01
Atom H7 Shell 38 P 1 bf 82 - 84 0.000000000000 -4.316119372067 0.537341908248
0.7270000000D+00 0.1000000000D+01
Atom H8 Shell 39 S 3 bf 85 - 85 0.000000000000 2.493552215219 -4.107034231638
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H8 Shell 40 S 1 bf 86 - 86 0.000000000000 2.493552215219 -4.107034231638
0.1220000000D+00 0.1000000000D+01
Atom H8 Shell 41 P 1 bf 87 - 89 0.000000000000 2.493552215219 -4.107034231638
0.7270000000D+00 0.1000000000D+01
Atom H9 Shell 42 S 3 bf 90 - 90 0.000000000000 4.316119372067 0.537341908248
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H9 Shell 43 S 1 bf 91 - 91 0.000000000000 4.316119372067 0.537341908248
0.1220000000D+00 0.1000000000D+01
Atom H9 Shell 44 P 1 bf 92 - 94 0.000000000000 4.316119372067 0.537341908248
0.7270000000D+00 0.1000000000D+01
There are 37 symmetry adapted basis functions of A1 symmetry.
There are 11 symmetry adapted basis functions of A2 symmetry.
There are 14 symmetry adapted basis functions of B1 symmetry.
There are 32 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
94 basis functions, 233 primitive gaussians, 99 cartesian basis functions
22 alpha electrons 22 beta electrons
nuclear repulsion energy 201.7381221874 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 NAtFMM= 80 NAOKFM=F Big=F
Leave Link 301 at Mon Feb 20 10:42:56 2006, MaxMem= 1342177280 cpu: 0.1
(Enter /usr/local/chem/gaussian/D.01//g03/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 94 RedAO= T NBF= 37 11 14 32
NBsUse= 94 1.00D-06 NBFU= 37 11 14 32
Leave Link 302 at Mon Feb 20 10:42:56 2006, MaxMem= 1342177280 cpu: 0.7
(Enter /usr/local/chem/gaussian/D.01//g03/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Feb 20 10:42:57 2006, MaxMem= 1342177280 cpu: 0.1
(Enter /usr/local/chem/gaussian/D.01//g03/l401.exe)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Harris En= -551.253922051417
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1)
(B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1)
(A2) (B1)
Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2)
(A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2)
(B1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2)
(A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2)
(A1) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (A1) (B2)
(B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2)
(A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2)
(A1) (B2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Mon Feb 20 10:42:57 2006, MaxMem= 1342177280 cpu: 0.4
(Enter /usr/local/chem/gaussian/D.01//g03/l502.exe)
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 integrals in memory in canonical form, NReq= 13626522.
IEnd= 52833 IEndB= 52833 NGot=1342177280 MDV=1329897249
LenX=1329897249
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Cycle 1 Pass 1 IDiag 1:
E= -550.990153568877
DIIS: error= 4.98D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -550.990153568877 IErMin= 1 ErrMin= 4.98D-02
ErrMax= 4.98D-02 EMaxC= 1.00D-01 BMatC= 3.29D-01 BMatP= 3.29D-01
IDIUse=3 WtCom= 5.02D-01 WtEn= 4.98D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.372 Goal= None Shift= 0.000
GapD= 0.372 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=8.52D-03 MaxDP=1.30D-01 OVMax= 2.42D-01
Cycle 2 Pass 1 IDiag 1:
E= -551.164969219280 Delta-E= -0.174815650404 Rises=F Damp=T
DIIS: error= 1.78D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -551.164969219280 IErMin= 2 ErrMin= 1.78D-02
ErrMax= 1.78D-02 EMaxC= 1.00D-01 BMatC= 4.06D-02 BMatP= 3.29D-01
IDIUse=3 WtCom= 8.22D-01 WtEn= 1.78D-01
Coeff-Com: -0.314D+00 0.131D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.258D+00 0.126D+01
Gap= 0.446 Goal= None Shift= 0.000
RMSDP=3.13D-03 MaxDP=3.94D-02 DE=-1.75D-01 OVMax= 9.99D-02
Cycle 3 Pass 1 IDiag 1:
E= -551.318216460960 Delta-E= -0.153247241679 Rises=F Damp=F
DIIS: error= 4.27D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -551.318216460960 IErMin= 3 ErrMin= 4.27D-03
ErrMax= 4.27D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 4.06D-02
IDIUse=3 WtCom= 9.57D-01 WtEn= 4.27D-02
Coeff-Com: -0.432D-01 0.445D-01 0.999D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.414D-01 0.426D-01 0.999D+00
Gap= 0.448 Goal= None Shift= 0.000
RMSDP=6.06D-04 MaxDP=1.10D-02 DE=-1.53D-01 OVMax= 3.25D-02
Cycle 4 Pass 1 IDiag 1:
E= -551.320239093111 Delta-E= -0.002022632152 Rises=F Damp=F
DIIS: error= 1.66D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -551.320239093111 IErMin= 4 ErrMin= 1.66D-03
ErrMax= 1.66D-03 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 1.14D-03
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02
Coeff-Com: 0.343D-02-0.345D-01 0.244D+00 0.787D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.337D-02-0.340D-01 0.240D+00 0.791D+00
Gap= 0.449 Goal= None Shift= 0.000
RMSDP=2.33D-04 MaxDP=3.58D-03 DE=-2.02D-03 OVMax= 8.21D-03
Cycle 5 Pass 1 IDiag 1:
E= -551.320650037534 Delta-E= -0.000410944423 Rises=F Damp=F
DIIS: error= 9.94D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -551.320650037534 IErMin= 5 ErrMin= 9.94D-04
ErrMax= 9.94D-04 EMaxC= 1.00D-01 BMatC= 3.49D-05 BMatP= 2.28D-04
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.94D-03
Coeff-Com: 0.986D-02-0.144D-01-0.142D+00 0.655D-02 0.114D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.976D-02-0.142D-01-0.141D+00 0.648D-02 0.114D+01
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=1.72D-04 MaxDP=3.34D-03 DE=-4.11D-04 OVMax= 9.36D-03
Cycle 6 Pass 1 IDiag 1:
E= -551.320800552633 Delta-E= -0.000150515099 Rises=F Damp=F
DIIS: error= 3.17D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -551.320800552633 IErMin= 6 ErrMin= 3.17D-04
ErrMax= 3.17D-04 EMaxC= 1.00D-01 BMatC= 5.07D-06 BMatP= 3.49D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.17D-03
Coeff-Com: -0.121D-02 0.399D-02 0.933D-02-0.117D+00-0.254D+00 0.136D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.121D-02 0.398D-02 0.930D-02-0.117D+00-0.254D+00 0.136D+01
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=9.21D-05 MaxDP=1.71D-03 DE=-1.51D-04 OVMax= 4.95D-03
Cycle 7 Pass 1 IDiag 1:
E= -551.320832271932 Delta-E= -0.000031719299 Rises=F Damp=F
DIIS: error= 9.67D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -551.320832271932 IErMin= 7 ErrMin= 9.67D-05
ErrMax= 9.67D-05 EMaxC= 1.00D-01 BMatC= 4.95D-07 BMatP= 5.07D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.523D-03 0.977D-04 0.150D-01 0.336D-01-0.525D-01-0.483D+00
Coeff-Com: 0.149D+01
Coeff: -0.523D-03 0.977D-04 0.150D-01 0.336D-01-0.525D-01-0.483D+00
Coeff: 0.149D+01
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=3.76D-05 MaxDP=6.49D-04 DE=-3.17D-05 OVMax= 1.79D-03
Cycle 8 Pass 1 IDiag 1:
E= -551.320835339404 Delta-E= -0.000003067472 Rises=F Damp=F
DIIS: error= 9.96D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -551.320835339404 IErMin= 8 ErrMin= 9.96D-06
ErrMax= 9.96D-06 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 4.95D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.315D-04-0.154D-03 0.179D-02 0.944D-02 0.205D-02-0.100D+00
Coeff-Com: 0.159D+00 0.928D+00
Coeff: -0.315D-04-0.154D-03 0.179D-02 0.944D-02 0.205D-02-0.100D+00
Coeff: 0.159D+00 0.928D+00
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=2.83D-06 MaxDP=5.16D-05 DE=-3.07D-06 OVMax= 8.27D-05
Cycle 9 Pass 1 IDiag 1:
E= -551.320835364209 Delta-E= -0.000000024805 Rises=F Damp=F
DIIS: error= 2.89D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -551.320835364209 IErMin= 9 ErrMin= 2.89D-06
ErrMax= 2.89D-06 EMaxC= 1.00D-01 BMatC= 8.83D-10 BMatP= 1.07D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.324D-04 0.248D-04-0.136D-02-0.277D-02 0.281D-02 0.437D-01
Coeff-Com: -0.124D+00-0.307D-01 0.111D+01
Coeff: 0.324D-04 0.248D-04-0.136D-02-0.277D-02 0.281D-02 0.437D-01
Coeff: -0.124D+00-0.307D-01 0.111D+01
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=9.21D-07 MaxDP=1.73D-05 DE=-2.48D-08 OVMax= 2.32D-05
Cycle 10 Pass 1 IDiag 1:
E= -551.320835366212 Delta-E= -0.000000002002 Rises=F Damp=F
DIIS: error= 7.32D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -551.320835366212 IErMin=10 ErrMin= 7.32D-07
ErrMax= 7.32D-07 EMaxC= 1.00D-01 BMatC= 5.17D-11 BMatP= 8.83D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.117D-04 0.112D-04 0.229D-03 0.526D-03-0.119D-02-0.587D-02
Coeff-Com: 0.228D-01-0.305D-01-0.259D+00 0.127D+01
Coeff: -0.117D-04 0.112D-04 0.229D-03 0.526D-03-0.119D-02-0.587D-02
Coeff: 0.228D-01-0.305D-01-0.259D+00 0.127D+01
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=2.07D-07 MaxDP=2.46D-06 DE=-2.00D-09 OVMax= 4.28D-06
Cycle 11 Pass 1 IDiag 1:
E= -551.320835366340 Delta-E= -0.000000000129 Rises=F Damp=F
DIIS: error= 2.17D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -551.320835366340 IErMin=11 ErrMin= 2.17D-07
ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 3.97D-12 BMatP= 5.17D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.596D-06-0.261D-05 0.423D-05 0.813D-04 0.254D-04-0.705D-03
Coeff-Com: 0.464D-03 0.134D-01 0.673D-02-0.386D+00 0.137D+01
Coeff: 0.596D-06-0.261D-05 0.423D-05 0.813D-04 0.254D-04-0.705D-03
Coeff: 0.464D-03 0.134D-01 0.673D-02-0.386D+00 0.137D+01
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=5.41D-08 MaxDP=7.27D-07 DE=-1.29D-10 OVMax= 1.55D-06
Cycle 12 Pass 1 IDiag 1:
E= -551.320835366351 Delta-E= -0.000000000011 Rises=F Damp=F
DIIS: error= 3.59D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -551.320835366351 IErMin=12 ErrMin= 3.59D-08
ErrMax= 3.59D-08 EMaxC= 1.00D-01 BMatC= 1.48D-13 BMatP= 3.97D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.308D-06 0.410D-06-0.148D-04-0.369D-04 0.269D-04 0.544D-03
Coeff-Com: -0.145D-02-0.166D-02 0.118D-01 0.330D-01-0.354D+00 0.131D+01
Coeff: 0.308D-06 0.410D-06-0.148D-04-0.369D-04 0.269D-04 0.544D-03
Coeff: -0.145D-02-0.166D-02 0.118D-01 0.330D-01-0.354D+00 0.131D+01
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=1.09D-08 MaxDP=1.41D-07 DE=-1.06D-11 OVMax= 3.40D-07
Cycle 13 Pass 1 IDiag 1:
E= -551.320835366350 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 4.85D-09 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=12 EnMin= -551.320835366351 IErMin=13 ErrMin= 4.85D-09
ErrMax= 4.85D-09 EMaxC= 1.00D-01 BMatC= 2.80D-15 BMatP= 1.48D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.108D-06 0.106D-06 0.207D-05 0.449D-05-0.702D-05-0.549D-04
Coeff-Com: 0.206D-03-0.255D-03-0.188D-02 0.913D-02-0.290D-03-0.172D+00
Coeff-Com: 0.116D+01
Coeff: -0.108D-06 0.106D-06 0.207D-05 0.449D-05-0.702D-05-0.549D-04
Coeff: 0.206D-03-0.255D-03-0.188D-02 0.913D-02-0.290D-03-0.172D+00
Coeff: 0.116D+01
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=1.99D-09 MaxDP=4.25D-08 DE= 1.25D-12 OVMax= 4.50D-08
SCF Done: E(RHF) = -551.320835366 A.U. after 13 cycles
Convg = 0.1987D-08 -V/T = 2.0003
S**2 = 0.0000
KE= 5.511561533285D+02 PE=-1.708062383243D+03 EE= 4.038472723610D+02
Leave Link 502 at Mon Feb 20 10:42:59 2006, MaxMem= 1342177280 cpu: 7.6
(Enter /usr/local/chem/gaussian/D.01//g03/l601.exe)
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1)
(B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1)
(B1) (A2)
Virtual (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2)
(A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A2)
(A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2)
(A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1)
(B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (B2)
(B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B1) (A2)
(A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2)
(A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -91.97839 -11.26688 -11.26685 -11.24382 -11.24286
Alpha occ. eigenvalues -- -8.98181 -6.66337 -6.66235 -6.66053 -1.16668
Alpha occ. eigenvalues -- -0.98250 -0.98170 -0.76578 -0.74726 -0.69345
Alpha occ. eigenvalues -- -0.57430 -0.54798 -0.52219 -0.51764 -0.47036
Alpha occ. eigenvalues -- -0.34341 -0.32574
Alpha virt. eigenvalues -- 0.12473 0.19223 0.19285 0.22018 0.23162
Alpha virt. eigenvalues -- 0.23251 0.26208 0.28352 0.40942 0.44010
Alpha virt. eigenvalues -- 0.54325 0.58850 0.60268 0.64886 0.67613
Alpha virt. eigenvalues -- 0.68826 0.69587 0.69658 0.71890 0.72229
Alpha virt. eigenvalues -- 0.73738 0.80197 0.80429 0.81611 0.84278
Alpha virt. eigenvalues -- 0.86753 0.87659 0.92174 0.93423 0.97783
Alpha virt. eigenvalues -- 0.98529 1.07972 1.10573 1.14206 1.16362
Alpha virt. eigenvalues -- 1.21436 1.22345 1.24601 1.28073 1.31267
Alpha virt. eigenvalues -- 1.34650 1.40989 1.52207 1.53537 1.58773
Alpha virt. eigenvalues -- 1.63419 1.74252 1.75292 1.82105 1.83804
Alpha virt. eigenvalues -- 1.87144 1.92397 1.93885 1.95322 2.01132
Alpha virt. eigenvalues -- 2.02363 2.08621 2.09708 2.21977 2.22447
Alpha virt. eigenvalues -- 2.23213 2.26718 2.33873 2.42514 2.45565
Alpha virt. eigenvalues -- 2.69358 2.69541 2.74226 2.85876 2.94970
Alpha virt. eigenvalues -- 3.05941 3.57009
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 S 15.364949 0.384674 -0.110255 0.384674 -0.110255 0.005006
2 C 0.384674 4.980259 0.588364 -0.119761 -0.067855 0.005639
3 C -0.110255 0.588364 4.714678 -0.067855 0.501039 -0.033602
4 C 0.384674 -0.119761 -0.067855 4.980259 0.588364 -0.035375
5 C -0.110255 -0.067855 0.501039 0.588364 4.714678 0.426548
6 H 0.005006 0.005639 -0.033602 -0.035375 0.426548 0.607694
7 H -0.030158 0.002423 0.003787 0.417432 -0.015066 -0.004699
8 H 0.005006 -0.035375 0.426548 0.005639 -0.033602 -0.004038
9 H -0.030158 0.417432 -0.015066 0.002423 0.003787 -0.000119
7 8 9
1 S -0.030158 0.005006 -0.030158
2 C 0.002423 -0.035375 0.417432
3 C 0.003787 0.426548 -0.015066
4 C 0.417432 0.005639 0.002423
5 C -0.015066 -0.033602 0.003787
6 H -0.004699 -0.004038 -0.000119
7 H 0.564225 -0.000119 -0.000061
8 H -0.000119 0.607694 -0.004699
9 H -0.000061 -0.004699 0.564225
Mulliken atomic charges:
1
1 S 0.136515
2 C -0.155800
3 C -0.007638
4 C -0.155800
5 C -0.007638
6 H 0.032945
7 H 0.062235
8 H 0.032945
9 H 0.062235
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 S 0.136515
2 C -0.093565
3 C 0.025307
4 C -0.093565
5 C 0.025307
6 H 0.000000
7 H 0.000000
8 H 0.000000
9 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au):
|
