Entering Gaussian System, Link 0=g03 Initial command: /usr/local/?????/g03/l1.exe /scr/Gau-20895.inp -scrdir=/scr/ Entering Link 1 = /usr/local/?????/g03/l1.exe PID= 20896. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 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 03, Revision B.05, 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, 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., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Linux-G03RevB.05 8-Nov-2003 16-Feb-2005 ********************************************** %mem=16mw %nprocl=1 Will use up to 1 processors via Linda. %chk=c6h6.B3LYP.chk --------------------------------------------------- #p B3LYP/6-31G* pop=full gfprint gfinput IOp(6/7=3) --------------------------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=110,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Wed Feb 16 21:42:33 2005, MaxMem= 16777216 cpu: 0.1 (Enter /usr/local/?????/g03/l101.exe) ----------------- C6H6 B3LYP/6-31G* ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 r01 C 1 r02 2 a02 C 2 r03 1 a03 3 d03 0 C 4 r04 2 a04 1 d04 0 C 5 r05 4 a05 2 d05 0 H 1 r06 2 a06 4 d06 0 H 5 r07 4 a07 2 d07 0 H 2 r08 1 a08 3 d08 0 H 3 r09 1 a09 2 d09 0 H 4 r10 5 a10 6 d10 0 H 6 r11 5 a11 4 d11 0 Variables: r01 1.395 r02 1.395 r03 1.395 r04 1.395 r05 1.395 r06 1.085 r07 1.085 r08 1.085 r09 1.085 r10 1.085 r11 1.085 a02 120. a03 120. a04 120. a05 120. a06 120. a07 120. a08 120. a09 120. a10 120. a11 120. d03 0. d04 0. d05 0. d06 180. d07 180. d08 180. d09 180. d10 180. d11 180. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 IAtSpn= 0 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 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 IAtSpn= 1 1 AtZEff= 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 Leave Link 101 at Wed Feb 16 21:42:33 2005, MaxMem= 16777216 cpu: 0.0 (Enter /usr/local/?????/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.395000 3 6 0 1.208105 0.000000 -0.697500 4 6 0 1.208105 0.000000 2.092500 5 6 0 2.416211 0.000000 1.395000 6 6 0 2.416211 0.000000 0.000000 7 1 0 -0.939638 0.000000 -0.542500 8 1 0 3.355848 0.000000 1.937500 9 1 0 -0.939638 0.000000 1.937500 10 1 0 1.208105 0.000000 -1.782500 11 1 0 1.208105 0.000000 3.177500 12 1 0 3.355848 0.000000 -0.542500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395000 0.000000 3 C 1.395000 2.416211 0.000000 4 C 2.416211 1.395000 2.790000 0.000000 5 C 2.790000 2.416211 2.416211 1.395000 0.000000 6 C 2.416211 2.790000 1.395000 2.416211 1.395000 7 H 1.085000 2.153329 2.153329 3.399415 3.875000 8 H 3.875000 3.399415 3.399415 2.153329 1.085000 9 H 2.153329 1.085000 3.399415 2.153329 3.399415 10 H 2.153329 3.399415 1.085000 3.875000 3.399415 11 H 3.399415 2.153329 3.875000 1.085000 2.153329 12 H 3.399415 3.875000 2.153329 3.399415 2.153329 6 7 8 9 10 6 C 0.000000 7 H 3.399415 0.000000 8 H 2.153329 4.960000 0.000000 9 H 3.875000 2.480000 4.295486 0.000000 10 H 2.153329 2.480000 4.295486 4.295486 0.000000 11 H 3.399415 4.295486 2.480000 2.480000 4.960000 12 H 1.085000 4.295486 2.480000 4.960000 2.480000 11 12 11 H 0.000000 12 H 4.295486 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.395000 0.000000 2 6 0 1.208105 0.697500 0.000000 3 6 0 -1.208105 0.697500 0.000000 4 6 0 1.208105 -0.697500 0.000000 5 6 0 0.000000 -1.395000 0.000000 6 6 0 -1.208105 -0.697500 0.000000 7 1 0 0.000000 2.480000 0.000000 8 1 0 0.000000 -2.480000 0.000000 9 1 0 2.147743 1.240000 0.000000 10 1 0 -2.147743 1.240000 0.000000 11 1 0 2.147743 -1.240000 0.000000 12 1 0 -2.147743 -1.240000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7006752 5.7006752 2.8503376 Leave Link 202 at Wed Feb 16 21:42:33 2005, MaxMem= 16777216 cpu: 0.0 (Enter /usr/local/?????/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input: 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 2.636167956820 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000000000000 2.636167956820 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 2.636167956820 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 2.636167956820 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.282988419249 1.318083978410 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.282988419249 1.318083978410 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.282988419249 1.318083978410 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.282988419249 1.318083978410 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.282988419249 1.318083978410 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.282988419249 1.318083978410 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.282988419249 1.318083978410 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.282988419249 1.318083978410 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.282988419249 -1.318083978410 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.282988419249 -1.318083978410 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.282988419249 -1.318083978410 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.282988419249 -1.318083978410 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.000000000000 -2.636167956820 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 0.000000000000 -2.636167956820 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 0.000000000000 -2.636167956820 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.000000000000 -2.636167956820 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.282988419249 -1.318083978410 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.282988419249 -1.318083978410 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.282988419249 -1.318083978410 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.282988419249 -1.318083978410 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.000000000000 4.686520812125 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.000000000000 4.686520812125 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.000000000000 -4.686520812125 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.000000000000 -4.686520812125 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 4.058646078664 2.343260406062 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 4.058646078664 2.343260406062 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.058646078664 2.343260406062 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -4.058646078664 2.343260406062 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.058646078664 -2.343260406062 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 4.058646078664 -2.343260406062 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.058646078664 -2.343260406062 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -4.058646078664 -2.343260406062 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 23 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.4434094451 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Wed Feb 16 21:42:33 2005, MaxMem= 16777216 cpu: 0.0 (Enter /usr/local/?????/g03/linda-exe/l302.exel) 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= 102 RedAO= T NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 NBFU= 23 16 5 7 5 7 23 16 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 744 NPtTot= 93780 NUsed= 97153 NTot= 97169 NSgBfM= 102 102 102 102. Leave Link 302 at Wed Feb 16 21:42:34 2005, MaxMem= 16777216 cpu: 0.3 (Enter /usr/local/?????/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 16 21:42:34 2005, MaxMem= 16777216 cpu: 0.0 (Enter /usr/local/?????/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -232.371192515106 Initial guess orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (B2G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (B1U) (A2G) (A2U) (A1G) (E2G) (E2G) (E1G) (E1G) (A1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1G) (B1U) (A2U) (E2U) (E2U) (E2G) (E2G) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Wed Feb 16 21:42:34 2005, MaxMem= 16777216 cpu: 0.1 (Enter /usr/local/?????/g03/linda-exe/l502.exel) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 97152 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 14920460. IEnd= 149756 IEndB= 149756 NGot= 16777216 MDV= 2854962 LenX= 2854962 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= -232.036274860222 DIIS: error= 4.17D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.036274860222 IErMin= 1 ErrMin= 4.17D-02 ErrMax= 4.17D-02 EMaxC= 1.00D-01 BMatC= 1.82D-01 BMatP= 1.82D-01 IDIUse=3 WtCom= 5.83D-01 WtEn= 4.17D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.247 Goal= None Shift= 0.000 GapD= 0.247 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.96D-03 MaxDP=1.39D-01 OVMax= 1.86D-01 Cycle 2 Pass 1 IDiag 1: E= -232.135818171071 Delta-E= -0.099543310849 Rises=F Damp=T DIIS: error= 6.31D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.135818171071 IErMin= 2 ErrMin= 6.31D-03 ErrMax= 6.31D-03 EMaxC= 1.00D-01 BMatC= 5.71D-03 BMatP= 1.82D-01 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.31D-02 Coeff-Com: 0.252D-01 0.975D+00 Coeff-En: 0.376D-01 0.962D+00 Coeff: 0.260D-01 0.974D+00 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.06D-03 MaxDP=2.59D-02 DE=-9.95D-02 OVMax= 1.09D-01 Cycle 3 Pass 1 IDiag 1: E= -232.247702172439 Delta-E= -0.111884001368 Rises=F Damp=F DIIS: error= 4.59D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.247702172439 IErMin= 3 ErrMin= 4.59D-03 ErrMax= 4.59D-03 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 5.71D-03 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.59D-02 Coeff-Com: -0.226D-01 0.261D+00 0.762D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.215D-01 0.249D+00 0.773D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.26D-04 MaxDP=3.36D-03 DE=-1.12D-01 OVMax= 7.30D-03 Cycle 4 Pass 1 IDiag 1: E= -232.248637557787 Delta-E= -0.000935385348 Rises=F Damp=F DIIS: error= 4.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.248637557787 IErMin= 4 ErrMin= 4.09D-04 ErrMax= 4.09D-04 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03 Coeff-Com: -0.584D-02 0.831D-02 0.130D+00 0.868D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.582D-02 0.828D-02 0.129D+00 0.868D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.44D-05 MaxDP=2.95D-04 DE=-9.35D-04 OVMax= 8.05D-04 Cycle 5 Pass 1 IDiag 1: E= -232.248655069510 Delta-E= -0.000017511723 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.248655069510 IErMin= 5 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 2.72D-08 BMatP= 1.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03-0.100D-02 0.274D-02 0.511D-01 0.947D+00 Coeff: -0.105D-03-0.100D-02 0.274D-02 0.511D-01 0.947D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=3.83D-05 DE=-1.75D-05 OVMax= 5.06D-05 SCF Done: E(RB+HF-LYP) = -232.248655070 A.U. after 5 cycles Convg = 0.3481D-05 -V/T = 2.0099 S**2 = 0.0000 KE= 2.299664493190D+02 PE=-9.442563588951D+02 EE= 2.785978450615D+02 Leave Link 502 at Wed Feb 16 21:42:37 2005, MaxMem= 16777216 cpu: 2.8 (Enter /usr/local/?????/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (A1G) (B1U) (A2G) (A1G) (E1G) (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (E1U) (E1U) (A1G) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18705 -10.18678 -10.18678 -10.18622 -10.18622 Alpha occ. eigenvalues -- -10.18595 -0.84711 -0.74029 -0.74029 -0.59787 Alpha occ. eigenvalues -- -0.59787 -0.51930 -0.45946 -0.43846 -0.41756 Alpha occ. eigenvalues -- -0.41756 -0.35985 -0.34032 -0.34032 -0.24643 Alpha occ. eigenvalues -- -0.24643 Alpha virt. eigenvalues -- 0.00402 0.00402 0.09127 0.14524 0.14524 Alpha virt. eigenvalues -- 0.16481 0.18255 0.18255 0.19120 0.30347 Alpha virt. eigenvalues -- 0.30347 0.32002 0.32002 0.47450 0.52733 Alpha virt. eigenvalues -- 0.55023 0.55111 0.56550 0.59243 0.60189 Alpha virt. eigenvalues -- 0.60189 0.60301 0.60301 0.62723 0.62723 Alpha virt. eigenvalues -- 0.66778 0.66778 0.74531 0.84131 0.84131 Alpha virt. eigenvalues -- 0.84263 0.86583 0.86583 0.93976 0.93976 Alpha virt. eigenvalues -- 0.94175 0.95947 1.08296 1.08296 1.14351 Alpha virt. eigenvalues -- 1.14351 1.20258 1.26198 1.39554 1.43810 Alpha virt. eigenvalues -- 1.43810 1.48756 1.48756 1.51553 1.51553 Alpha virt. eigenvalues -- 1.75752 1.79128 1.85952 1.89856 1.97656 Alpha virt. eigenvalues -- 1.97656 2.06881 2.06881 2.15281 2.15281 Alpha virt. eigenvalues -- 2.15688 2.15688 2.31118 2.31118 2.32373 Alpha virt. eigenvalues -- 2.54741 2.54741 2.66017 2.70976 2.70976 Alpha virt. eigenvalues -- 2.72375 2.72375 2.76174 3.01887 3.41649 Alpha virt. eigenvalues -- 4.08748 4.11864 4.11864 4.33115 4.33115 Alpha virt. eigenvalues -- 4.66781 Molecular Orbital Coefficients 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O EIGENVALUES -- -10.18705 -10.18678 -10.18678 -10.18622 -10.18622 1 1 C 1S 0.40513 0.57307 0.00000 0.00000 0.57329 2 2S 0.01977 0.02844 0.00000 0.00000 0.02891 3 2PX 0.00000 0.00000 -0.00030 -0.00023 0.00000 4 2PY 0.00013 -0.00004 0.00000 0.00000 -0.00026 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00256 -0.00587 0.00000 0.00000 -0.01151 7 3PX 0.00000 0.00000 0.00155 0.00146 0.00000 8 3PY -0.00036 0.00037 0.00000 0.00000 0.00241 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00403 -0.00556 0.00000 0.00000 -0.00504 11 4YY -0.00394 -0.00553 0.00000 0.00000 -0.00527 12 4ZZ -0.00407 -0.00559 0.00000 0.00000 -0.00545 13 4XY 0.00000 0.00000 0.00004 0.00012 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.40513 0.28654 0.49630 0.49649 -0.28665 17 2S 0.01977 0.01422 0.02463 0.02503 -0.01445 18 2PX 0.00011 0.00011 -0.00010 -0.00013 0.00021 19 2PY 0.00006 -0.00023 0.00011 -0.00021 -0.00011 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00256 -0.00294 -0.00509 -0.00996 0.00575 22 3PX -0.00031 -0.00051 0.00066 0.00144 -0.00168 23 3PY -0.00018 0.00125 -0.00051 0.00168 0.00049 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00396 -0.00279 -0.00478 -0.00456 0.00253 26 4YY -0.00401 -0.00275 -0.00482 -0.00437 0.00263 27 4ZZ -0.00407 -0.00279 -0.00484 -0.00472 0.00273 28 4XY 0.00005 0.00003 0.00000 -0.00007 0.00011 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40513 0.28654 -0.49630 -0.49649 -0.28665 32 2S 0.01977 0.01422 -0.02463 -0.02503 -0.01445 33 2PX -0.00011 -0.00011 -0.00010 -0.00013 -0.00021 34 2PY 0.00006 -0.00023 -0.00011 0.00021 -0.00011 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00256 -0.00294 0.00509 0.00996 0.00575 37 3PX 0.00031 0.00051 0.00066 0.00144 0.00168 38 3PY -0.00018 0.00125 0.00051 -0.00168 0.00049 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00396 -0.00279 0.00478 0.00456 0.00253 41 4YY -0.00401 -0.00275 0.00482 0.00437 0.00263 42 4ZZ -0.00407 -0.00279 0.00484 0.00472 0.00273 43 4XY -0.00005 -0.00003 0.00000 -0.00007 -0.00011 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.40513 -0.28654 0.49630 -0.49649 -0.28665 47 2S 0.01977 -0.01422 0.02463 -0.02503 -0.01445 48 2PX 0.00011 -0.00011 -0.00010 0.00013 0.00021 49 2PY -0.00006 -0.00023 -0.00011 -0.00021 0.00011 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00256 0.00294 -0.00509 0.00996 0.00575 52 3PX -0.00031 0.00051 0.00066 -0.00144 -0.00168 53 3PY 0.00018 0.00125 0.00051 0.00168 -0.00049 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00396 0.00279 -0.00478 0.00456 0.00253 56 4YY -0.00401 0.00275 -0.00482 0.00437 0.00263 57 4ZZ -0.00407 0.00279 -0.00484 0.00472 0.00273 58 4XY -0.00005 0.00003 0.00000 -0.00007 -0.00011 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.40513 -0.57307 0.00000 0.00000 0.57329 62 2S 0.01977 -0.02844 0.00000 0.00000 0.02891 63 2PX 0.00000 0.00000 -0.00030 0.00023 0.00000 64 2PY -0.00013 -0.00004 0.00000 0.00000 0.00026 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00256 0.00587 0.00000 0.00000 -0.01151 67 3PX 0.00000 0.00000 0.00155 -0.00146 0.00000 68 3PY 0.00036 0.00037 0.00000 0.00000 -0.00241 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00403 0.00556 0.00000 0.00000 -0.00504 71 4YY -0.00394 0.00553 0.00000 0.00000 -0.00527 72 4ZZ -0.00407 0.00559 0.00000 0.00000 -0.00545 73 4XY 0.00000 0.00000 -0.00004 0.00012 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.40513 -0.28654 -0.49630 0.49649 -0.28665 77 2S 0.01977 -0.01422 -0.02463 0.02503 -0.01445 78 2PX -0.00011 0.00011 -0.00010 0.00013 -0.00021 79 2PY -0.00006 -0.00023 0.00011 0.00021 0.00011 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00256 0.00294 0.00509 -0.00996 0.00575 82 3PX 0.00031 -0.00051 0.00066 -0.00144 0.00168 83 3PY 0.00018 0.00125 -0.00051 -0.00168 -0.00049 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00396 0.00279 0.00478 -0.00456 0.00253 86 4YY -0.00401 0.00275 0.00482 -0.00437 0.00263 87 4ZZ -0.00407 0.00279 0.00484 -0.00472 0.00273 88 4XY 0.00005 -0.00003 0.00000 -0.00007 0.00011 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00019 -0.00025 0.00000 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0.00000 98 2S 0.00022 -0.00304 -0.00231 -0.00846 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00014 0.00049 0.00003 0.00000 101 12 H 1S -0.00203 0.03171 0.07497 0.02499 0.00000 102 2S -0.00128 0.01244 0.04827 0.01609 0.00000 81 82 83 84 85 81 3S 0.22622 82 3PX 0.00000 0.04172 83 3PY 0.00000 0.00000 0.04494 84 3PZ 0.00000 0.00000 0.00000 0.15204 85 4XX 0.00183 0.00000 0.00000 0.00000 0.00137 86 4YY -0.00164 0.00000 0.00000 0.00000 -0.00021 87 4ZZ -0.00713 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00010 -0.00004 0.00027 0.00000 0.00000 92 2S 0.00127 -0.00036 0.00297 0.00000 -0.00001 93 8 H 1S -0.00383 -0.00129 -0.00112 0.00000 -0.00003 94 2S -0.01277 -0.00447 -0.00662 0.00000 -0.00064 95 9 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 96 2S 0.00024 0.00024 0.00008 0.00000 0.00000 97 10 H 1S -0.00383 -0.00001 -0.00240 0.00000 0.00000 98 2S -0.01277 -0.00128 -0.00980 0.00000 0.00021 99 11 H 1S 0.00010 0.00019 0.00004 0.00000 0.00000 100 2S 0.00127 0.00221 0.00039 0.00000 -0.00002 101 12 H 1S 0.03953 0.03257 0.01086 0.00000 0.00368 102 2S 0.02439 0.02881 0.00960 0.00000 0.00385 86 87 88 89 90 86 4YY 0.00105 87 4ZZ 0.00007 0.00092 88 4XY 0.00000 0.00000 0.00157 89 4XZ 0.00000 0.00000 0.00000 0.00035 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 93 8 H 1S 0.00009 0.00000 0.00005 0.00000 0.00000 94 2S 0.00091 0.00008 0.00012 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00002 0.00000 0.00008 0.00000 0.00000 98 2S -0.00020 0.00008 0.00037 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00080 -0.00073 0.00351 0.00000 0.00000 102 2S -0.00128 -0.00079 0.00077 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21773 92 2S 0.11361 0.15772 93 8 H 1S 0.00000 0.00000 0.21773 94 2S 0.00000 0.00002 0.11361 0.15772 95 9 H 1S -0.00001 -0.00086 0.00000 0.00000 0.21773 96 2S -0.00086 -0.00423 0.00000 -0.00018 0.11361 97 10 H 1S -0.00001 -0.00086 0.00000 0.00000 0.00000 98 2S -0.00086 -0.00423 0.00000 -0.00018 0.00000 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00086 -0.00001 100 2S 0.00000 -0.00018 -0.00086 -0.00423 -0.00086 101 12 H 1S 0.00000 0.00000 -0.00001 -0.00086 0.00000 102 2S 0.00000 -0.00018 -0.00086 -0.00423 0.00000 96 97 98 99 100 96 2S 0.15772 97 10 H 1S 0.00000 0.21773 98 2S -0.00018 0.11361 0.15772 99 11 H 1S -0.00086 0.00000 0.00000 0.21773 100 2S -0.00423 0.00000 0.00002 0.11361 0.15772 101 12 H 1S 0.00000 -0.00001 -0.00086 0.00000 0.00000 102 2S 0.00002 -0.00086 -0.00423 0.00000 -0.00018 101 102 101 12 H 1S 0.21773 102 2S 0.11361 0.15772 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71131 3 2PX 0.76224 4 2PY 0.75083 5 2PZ 0.56379 6 3S 0.51164 7 3PX 0.17068 8 3PY 0.22851 9 3PZ 0.42812 10 4XX 0.00034 11 4YY 0.01466 12 4ZZ -0.02436 13 4XY 0.01058 14 4XZ 0.00616 15 4YZ 0.00193 16 2 C 1S 1.99188 17 2S 0.71131 18 2PX 0.75368 19 2PY 0.75939 20 2PZ 0.56379 21 3S 0.51164 22 3PX 0.21406 23 3PY 0.18514 24 3PZ 0.42812 25 4XX 0.00950 26 4YY 0.00234 27 4ZZ -0.02436 28 4XY 0.01374 29 4XZ 0.00299 30 4YZ 0.00510 31 3 C 1S 1.99188 32 2S 0.71131 33 2PX 0.75368 34 2PY 0.75939 35 2PZ 0.56379 36 3S 0.51164 37 3PX 0.21406 38 3PY 0.18514 39 3PZ 0.42812 40 4XX 0.00950 41 4YY 0.00234 42 4ZZ -0.02436 43 4XY 0.01374 44 4XZ 0.00299 45 4YZ 0.00510 46 4 C 1S 1.99188 47 2S 0.71131 48 2PX 0.75368 49 2PY 0.75939 50 2PZ 0.56379 51 3S 0.51164 52 3PX 0.21406 53 3PY 0.18514 54 3PZ 0.42812 55 4XX 0.00950 56 4YY 0.00234 57 4ZZ -0.02436 58 4XY 0.01374 59 4XZ 0.00299 60 4YZ 0.00510 61 5 C 1S 1.99188 62 2S 0.71131 63 2PX 0.76224 64 2PY 0.75083 65 2PZ 0.56379 66 3S 0.51164 67 3PX 0.17068 68 3PY 0.22851 69 3PZ 0.42812 70 4XX 0.00034 71 4YY 0.01466 72 4ZZ -0.02436 73 4XY 0.01058 74 4XZ 0.00616 75 4YZ 0.00193 76 6 C 1S 1.99188 77 2S 0.71131 78 2PX 0.75368 79 2PY 0.75939 80 2PZ 0.56379 81 3S 0.51164 82 3PX 0.21406 83 3PY 0.18514 84 3PZ 0.42812 85 4XX 0.00950 86 4YY 0.00234 87 4ZZ -0.02436 88 4XY 0.01374 89 4XZ 0.00299 90 4YZ 0.00510 91 7 H 1S 0.53439 92 2S 0.33730 93 8 H 1S 0.53439 94 2S 0.33730 95 9 H 1S 0.53439 96 2S 0.33730 97 10 H 1S 0.53439 98 2S 0.33730 99 11 H 1S 0.53439 100 2S 0.33730 101 12 H 1S 0.53439 102 2S 0.33730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.847611 0.552107 0.552107 -0.031772 -0.041263 -0.031772 2 C 0.552107 4.847611 -0.031772 0.552107 -0.031772 -0.041263 3 C 0.552107 -0.031772 4.847611 -0.041263 -0.031772 0.552107 4 C -0.031772 0.552107 -0.041263 4.847611 0.552107 -0.031772 5 C -0.041263 -0.031772 -0.031772 0.552107 4.847611 0.552107 6 C -0.031772 -0.041263 0.552107 -0.031772 0.552107 4.847611 7 H 0.359123 -0.044055 -0.044055 0.004845 0.000590 0.004845 8 H 0.000590 0.004845 0.004845 -0.044055 0.359123 -0.044055 9 H -0.044055 0.359123 0.004845 -0.044055 0.004845 0.000590 10 H -0.044055 0.004845 0.359123 0.000590 0.004845 -0.044055 11 H 0.004845 -0.044055 0.000590 0.359123 -0.044055 0.004845 12 H 0.004845 0.000590 -0.044055 0.004845 -0.044055 0.359123 7 8 9 10 11 12 1 C 0.359123 0.000590 -0.044055 -0.044055 0.004845 0.004845 2 C -0.044055 0.004845 0.359123 0.004845 -0.044055 0.000590 3 C -0.044055 0.004845 0.004845 0.359123 0.000590 -0.044055 4 C 0.004845 -0.044055 -0.044055 0.000590 0.359123 0.004845 5 C 0.000590 0.359123 0.004845 0.004845 -0.044055 -0.044055 6 C 0.004845 -0.044055 0.000590 -0.044055 0.004845 0.359123 7 H 0.602678 0.000016 -0.005963 -0.005963 -0.000185 -0.000185 8 H 0.000016 0.602678 -0.000185 -0.000185 -0.005963 -0.005963 9 H -0.005963 -0.000185 0.602678 -0.000185 -0.005963 0.000016 10 H -0.005963 -0.000185 -0.000185 0.602678 0.000016 -0.005963 11 H -0.000185 -0.005963 -0.005963 0.000016 0.602678 -0.000185 12 H -0.000185 -0.005963 0.000016 -0.005963 -0.000185 0.602678 Mulliken atomic charges: 1 1 C -0.128310 2 C -0.128310 3 C -0.128310 4 C -0.128310 5 C -0.128310 6 C -0.128310 7 H 0.128310 8 H 0.128310 9 H 0.128310 10 H 0.128310 11 H 0.128310 12 H 0.128310 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 457.3281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4036 YY= -31.4036 ZZ= -38.5673 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3879 YY= 2.3879 ZZ= -4.7758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.5452 YYYY= -269.5452 ZZZZ= -39.9949 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.8484 XXZZ= -60.1895 YYZZ= -60.1895 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.034434094451D+02 E-N=-9.442575105901D+02 KE= 2.299664493190D+02 Symmetry AG KE= 7.407939571370D+01 Symmetry B1G KE= 3.748182411900D+01 Symmetry B2G KE= 2.237745338304D+00 Symmetry B3G KE= 2.237745338304D+00 Symmetry AU KE=-6.487616175860D-17 Symmetry B1U KE= 1.866217129965D+00 Symmetry B2U KE= 7.177925295930D+01 Symmetry B3U KE= 4.028426872038D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.18705 15.86984 2 (E1U)--O -10.18678 15.87493 3 (E1U)--O -10.18678 15.87493 4 (E2G)--O -10.18622 15.88473 5 (E2G)--O -10.18622 15.88473 6 (B1U)--O -10.18595 15.89298 7 (A1G)--O -0.84711 1.48880 8 (E1U)--O -0.74029 1.60195 9 (E1U)--O -0.74029 1.60195 10 (E2G)--O -0.59787 1.46197 11 (E2G)--O -0.59787 1.46197 12 (A1G)--O -0.51930 0.94014 13 (B1U)--O -0.45946 1.30283 14 (B2U)--O -0.43846 1.44832 15 (E1U)--O -0.41756 1.21693 16 (E1U)--O -0.41756 1.21693 17 (A2U)--O -0.35985 0.93311 18 (E2G)--O -0.34032 1.39421 19 (E2G)--O -0.34032 1.39421 20 (E1G)--O -0.24643 1.11887 21 (E1G)--O -0.24643 1.11887 22 (E2U)--V 0.00402 1.35408 23 (E2U)--V 0.00402 1.35408 24 (A1G)--V 0.09127 0.90948 25 (E1U)--V 0.14524 0.95672 26 (E1U)--V 0.14524 0.95672 27 (B2G)--V 0.16481 1.64640 28 (E2G)--V 0.18255 1.20649 29 (E2G)--V 0.18255 1.20649 30 (B1U)--V 0.19120 1.12841 31 (E2G)--V 0.30347 1.48605 32 (E2G)--V 0.30347 1.48605 33 (E1U)--V 0.32002 1.52687 34 (E1U)--V 0.32002 1.52687 35 (B2U)--V 0.47450 1.45933 36 (A2U)--V 0.52733 1.99403 37 (A1G)--V 0.55023 1.68326 38 (B1U)--V 0.55111 2.92799 39 (A2G)--V 0.56550 1.92777 40 (A1G)--V 0.59243 1.50980 41 (E1G)--V 0.60189 2.03708 42 (E1G)--V 0.60189 2.03708 43 (E2G)--V 0.60301 2.47901 44 (E2G)--V 0.60301 2.47901 45 (E1U)--V 0.62723 1.97970 46 (E1U)--V 0.62723 1.97970 47 (E2U)--V 0.66778 2.19916 48 (E2U)--V 0.66778 2.19916 49 (B2G)--V 0.74531 2.23620 50 (E2G)--V 0.84131 2.74819 51 (E2G)--V 0.84131 2.74819 52 (B1U)--V 0.84263 3.03134 53 (E1U)--V 0.86583 2.49225 54 (E1U)--V 0.86583 2.49225 55 (E1U)--V 0.93976 2.47952 56 (E1U)--V 0.93976 2.47952 57 (A1G)--V 0.94175 2.62562 58 (A2G)--V 0.95947 2.94759 59 (E2G)--V 1.08296 2.07808 60 (E2G)--V 1.08296 2.07808 61 (E1U)--V 1.14351 2.28914 62 (E1U)--V 1.14351 2.28914 63 (B1U)--V 1.20258 2.38064 64 (B1G)--V 1.26198 2.39701 65 (A2U)--V 1.39554 2.52739 66 (E2G)--V 1.43810 2.50367 67 (E2G)--V 1.43810 2.50367 68 (E2U)--V 1.48756 2.66550 69 (E2U)--V 1.48756 2.66550 70 (E1G)--V 1.51553 2.69018 71 (E1G)--V 1.51553 2.69018 72 (A1G)--V 1.75752 2.92675 73 (B2U)--V 1.79128 3.16184 74 (A1G)--V 1.85952 3.21943 75 (B1U)--V 1.89856 3.03263 76 (E1U)--V 1.97656 3.48880 77 (E1U)--V 1.97656 3.48880 78 (E2G)--V 2.06881 3.66173 79 (E2G)--V 2.06881 3.66173 80 (E2U)--V 2.15281 3.33777 81 (E2U)--V 2.15281 3.33777 82 (E1U)--V 2.15688 3.55308 83 (E1U)--V 2.15688 3.55308 84 (E1G)--V 2.31118 3.55916 85 (E1G)--V 2.31118 3.55916 86 (B2G)--V 2.32373 3.53343 87 (E2G)--V 2.54741 4.05934 88 (E2G)--V 2.54741 4.05934 89 (A1U)--V 2.66017 3.92889 90 (E2G)--V 2.70976 4.45269 91 (E2G)--V 2.70976 4.45269 92 (E1U)--V 2.72375 4.55124 93 (E1U)--V 2.72375 4.55124 94 (B1U)--V 2.76174 4.17504 95 (A2G)--V 3.01887 4.94614 96 (B1U)--V 3.41649 5.22482 97 (A1G)--V 4.08748 10.19028 98 (E1U)--V 4.11864 10.19923 99 (E1U)--V 4.11864 10.19923 100 (E2G)--V 4.33115 10.12996 101 (E2G)--V 4.33115 10.12996 102 (B1U)--V 4.66781 10.39166 Total kinetic energy from orbitals= 2.299664493190D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Feb 16 21:42:38 2005, MaxMem= 16777216 cpu: 0.3 (Enter /usr/local/?????/g03/l9999.exe) Test job not archived. 1\1\GINC-ARTEMIS03\SP\RB3LYP\6-31G(d)\C6H6\YOSHI\16-Feb-2005\0\\#P B3L YP/6-31G* POP=FULL GFPRINT GFINPUT IOP(6/7=3)\\C6H6 B3LYP/6-31G*\\0,1\ C\C,1,1.395\C,1,1.395,2,120.\C,2,1.395,1,120.,3,0.,0\C,4,1.395,2,120., 1,0.,0\C,5,1.395,4,120.,2,0.,0\H,1,1.085,2,120.,4,180.,0\H,5,1.085,4,1 20.,2,180.,0\H,2,1.085,1,120.,3,180.,0\H,3,1.085,1,120.,2,180.,0\H,4,1 .085,5,120.,6,180.,0\H,6,1.085,5,120.,4,180.,0\\Version=x86-Linux-G03R evB.05\State=1-A1G\HF=-232.2486551\RMSD=3.481e-06\Dipole=0.,0.,0.\PG=D 06H [3C2'(H1C1.C1H1)]\\@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 16 21:42:38 2005.