Entering Gaussian System, Link 0=g09 Input=azetona-b3lyp-acct-azetonitrilo-tddft.com Output=azetona-b3lyp-acct-azetonitrilo-tddft.log Initial command: /usr/local//g09l/l1.exe /scratch/pobmabej/GAUSS_25606.arina/Gau-28228.inp -scrdir=/scratch/pobmabej/GAUSS_25606.arina/ Entering Link 1 = /usr/local//g09l/l1.exe PID= 28229. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: AM64L-G09RevB.01 12-Aug-2010 18-Jan-2012 ****************************************** %mem=7520mb %nprocshared=8 Will use up to 8 processors via shared memory. %Chk=azetona-b3lyp-acct-azetonitrilo ---------------------------------------------------------------------- #b3lyp TD=(singlets,nstates=3)/aug-cc-pVTZ SCRF=(IEFPCM,solvent=aceton itrile) SCF(maxCyc=200,conver=8) 5D 7F gfinput pop=full guess=read geo m=checkpoint ---------------------------------------------------------------------- 1/29=2,38=1/1; 2/12=2,40=1/2; 3/5=16,6=1,7=10,8=11,11=2,14=-4,16=1,24=10,25=1,30=1,70=2201,72=2,74=-5,116=-2/1,2,8,3; 4/5=1/1; 5/5=2,6=8,7=200,38=6,53=2/2; 8/6=1,10=1,108=3/1; 9/41=3,42=1,48=1/14; 6/7=3/1; 99/5=1,9=1/99; ------------------------------------------------- Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+G* ------------------------------------------------- Redundant internal coordinates taken from checkpoint file: azetona-b3lyp-acct-azetonitrilo.chk Charge = 0 Multiplicity = 1 C,0,0.,0.1800103445,0. C,0,-1.284006483,-0.6104865863,0. C,0,1.284006483,-0.6104865863,0. H,0,2.1433631046,0.0546129472,0. H,0,1.3203476551,-1.2611941235,0.8758891405 H,0,1.3203476551,-1.2611941235,-0.8758891405 H,0,-2.1433631046,0.0546129472,0. H,0,-1.3203476551,-1.2611941235,-0.8758891405 H,0,-1.3203476551,-1.2611941235,0.8758891405 O,0,0.,1.3978274277,0. Recover connectivity data from disk. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.180010 0.000000 2 6 0 -1.284006 -0.610487 0.000000 3 6 0 1.284006 -0.610487 0.000000 4 1 0 2.143363 0.054613 0.000000 5 1 0 1.320348 -1.261194 0.875889 6 1 0 1.320348 -1.261194 -0.875889 7 1 0 -2.143363 0.054613 0.000000 8 1 0 -1.320348 -1.261194 -0.875889 9 1 0 -1.320348 -1.261194 0.875889 10 8 0 0.000000 1.397827 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507832 0.000000 3 C 1.507832 2.568013 0.000000 4 H 2.147028 3.491306 1.086670 0.000000 5 H 2.141861 2.823697 1.091752 1.782101 0.000000 6 H 2.141861 2.823697 1.091752 1.782101 1.751778 7 H 2.147028 1.086670 3.491306 4.286726 3.807338 8 H 2.141861 1.091752 2.823697 3.807338 3.168911 9 H 2.141861 1.091752 2.823697 3.807338 2.640695 10 O 1.217817 2.383694 2.383694 2.529472 3.095302 6 7 8 9 10 6 H 0.000000 7 H 3.807338 0.000000 8 H 2.640695 1.782101 0.000000 9 H 3.168911 1.782101 1.751778 0.000000 10 O 3.095302 2.529472 3.095302 3.095302 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.179970 2 6 0 0.000000 1.284006 -0.610527 3 6 0 0.000000 -1.284006 -0.610527 4 1 0 0.000000 -2.143363 0.054573 5 1 0 -0.875889 -1.320348 -1.261234 6 1 0 0.875889 -1.320348 -1.261234 7 1 0 0.000000 2.143363 0.054573 8 1 0 0.875889 1.320348 -1.261234 9 1 0 -0.875889 1.320348 -1.261234 10 8 0 0.000000 0.000000 1.397787 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1716819 8.5732105 4.9330271 Standard basis: Aug-CC-pVTZ (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4402000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3569000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.2680000000D+00 0.1000000000D+01 **** 2 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4402000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3569000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.2680000000D+00 0.1000000000D+01 **** 3 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4402000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3569000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.2680000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2526000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2470000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2526000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2470000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2526000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2470000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2526000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2470000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2526000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2470000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2526000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2470000000D+00 0.1000000000D+01 **** 10 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.7376000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.5974000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.5000000000D+00 0.1000000000D+01 **** There are 107 symmetry adapted basis functions of A1 symmetry. There are 56 symmetry adapted basis functions of A2 symmetry. There are 68 symmetry adapted basis functions of B1 symmetry. There are 91 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 322 basis functions, 450 primitive gaussians, 370 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5606388107 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 0.000000 0.000000 0.179970 2 C 2 1.926 1.100 0.000000 1.284006 -0.610527 3 C 3 1.926 1.100 0.000000 -1.284006 -0.610527 4 H 4 1.443 1.100 0.000000 -2.143363 0.054573 5 H 5 1.443 1.100 -0.875889 -1.320348 -1.261234 6 H 6 1.443 1.100 0.875889 -1.320348 -1.261234 7 H 7 1.443 1.100 0.000000 2.143363 0.054573 8 H 8 1.443 1.100 0.875889 1.320348 -1.261234 9 H 9 1.443 1.100 -0.875889 1.320348 -1.261234 10 O 10 1.750 1.100 0.000000 0.000000 1.397787 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 322 RedAO= T NBF= 107 56 68 91 NBsUse= 322 1.00D-06 NBFU= 107 56 68 91 Initial guess read from the checkpoint file: azetona-b3lyp-acct-azetonitrilo.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01101 SCF Done: E(RB3LYP) = -193.243102741 A.U. after 1 cycles Convg = 0.1218D-08 -V/T = 2.0065 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 322 NBasis= 322 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 318 NOA= 12 NOB= 12 NVA= 306 NVB= 306 **** Warning!!: The largest alpha MO coefficient is 0.43960848D+02 Would need an additional 6208600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) 12 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 12 NMult 12 CISAX will form 12 AO SS matrices at one time. Iteration 2 Dimension 18 NMult 18 Iteration 3 Dimension 24 NMult 24 Iteration 4 Dimension 30 NMult 30 Iteration 5 Dimension 32 NMult 32 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.5271 0.0000 0.2779 0.0416 3 0.0000 0.0000 0.0250 0.0006 0.0001 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 -0.1194 0.0000 0.0143 0.0423 3 0.0000 0.0000 -0.0072 0.0001 0.0001 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 1.2162 2 0.4224 0.0000 0.0000 3 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 -0.1305 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0254 3 -0.1141 -0.5262 -0.2312 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 -0.0630 0.0000 0.0630 0.0420 3 0.0000 0.0000 -0.0002 0.0002 0.0001 Excitation energies and oscillator strengths: Excited State 1: Singlet-A2 4.5339 eV 273.46 nm f=0.0000 =0.000 16 -> 17 0.70173 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -193.076484254 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-B2 6.1161 eV 202.72 nm f=0.0416 =0.000 16 -> 18 0.69822 Excited State 3: Singlet-A1 6.8947 eV 179.82 nm f=0.0001 =0.000 16 -> 19 0.69936 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 64. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12901 -10.27487 -10.17588 -10.17586 -1.05316 Alpha occ. eigenvalues -- -0.77508 -0.71391 -0.53989 -0.46709 -0.46469 Alpha occ. eigenvalues -- -0.46242 -0.40319 -0.40297 -0.38395 -0.36215 Alpha occ. eigenvalues -- -0.26512 Alpha virt. eigenvalues -- -0.03051 -0.01008 0.01166 0.02010 0.02308 Alpha virt. eigenvalues -- 0.03851 0.03867 0.04517 0.06370 0.07093 Alpha virt. eigenvalues -- 0.08152 0.08400 0.08971 0.09201 0.10399 Alpha virt. eigenvalues -- 0.10438 0.10758 0.11224 0.12112 0.13368 Alpha virt. eigenvalues -- 0.14544 0.14858 0.16319 0.17493 0.18339 Alpha virt. eigenvalues -- 0.20228 0.20519 0.20638 0.23568 0.24966 Alpha virt. eigenvalues -- 0.25354 0.26246 0.27618 0.27902 0.28041 Alpha virt. eigenvalues -- 0.28217 0.29196 0.29239 0.30064 0.31369 Alpha virt. eigenvalues -- 0.31956 0.32640 0.33271 0.33445 0.33451 Alpha virt. eigenvalues -- 0.34203 0.34899 0.35332 0.36256 0.36725 Alpha virt. eigenvalues -- 0.40050 0.40625 0.40713 0.41579 0.42912 Alpha virt. eigenvalues -- 0.44013 0.44909 0.46270 0.46804 0.49516 Alpha virt. eigenvalues -- 0.50040 0.51653 0.52640 0.53573 0.53659 Alpha virt. eigenvalues -- 0.53783 0.61168 0.61903 0.63037 0.64071 Alpha virt. eigenvalues -- 0.64353 0.66613 0.67272 0.67279 0.69529 Alpha virt. eigenvalues -- 0.69781 0.71316 0.72595 0.74105 0.74579 Alpha virt. eigenvalues -- 0.75414 0.76265 0.76626 0.76989 0.77709 Alpha virt. eigenvalues -- 0.79699 0.80098 0.81410 0.82136 0.85716 Alpha virt. eigenvalues -- 0.86496 0.86572 0.87476 0.89099 0.89427 Alpha virt. eigenvalues -- 0.92653 0.92674 0.92894 0.95295 0.95717 Alpha virt. eigenvalues -- 0.97413 0.98200 0.98872 1.00679 1.01942 Alpha virt. eigenvalues -- 1.03533 1.04269 1.07571 1.09231 1.10122 Alpha virt. eigenvalues -- 1.10465 1.11852 1.12094 1.13328 1.13834 Alpha virt. eigenvalues -- 1.16153 1.16217 1.18859 1.20435 1.24085 Alpha virt. eigenvalues -- 1.25450 1.27193 1.30627 1.31126 1.31364 Alpha virt. eigenvalues -- 1.32867 1.34964 1.35657 1.36124 1.38988 Alpha virt. eigenvalues -- 1.40234 1.41398 1.41535 1.44440 1.46869 Alpha virt. eigenvalues -- 1.47477 1.48581 1.49059 1.51511 1.52220 Alpha virt. eigenvalues -- 1.55713 1.57804 1.58110 1.58117 1.59114 Alpha virt. eigenvalues -- 1.62812 1.63720 1.65818 1.67055 1.67614 Alpha virt. eigenvalues -- 1.72867 1.73216 1.74988 1.76919 1.77242 Alpha virt. eigenvalues -- 1.80236 1.82804 1.87347 1.87352 1.94437 Alpha virt. eigenvalues -- 1.97076 1.98732 1.98975 1.99111 2.01011 Alpha virt. eigenvalues -- 2.01538 2.04012 2.07811 2.09844 2.11838 Alpha virt. eigenvalues -- 2.15265 2.17648 2.23415 2.24221 2.27441 Alpha virt. eigenvalues -- 2.35065 2.38342 2.38492 2.39529 2.41703 Alpha virt. eigenvalues -- 2.50209 2.51917 2.56419 2.65432 2.67303 Alpha virt. eigenvalues -- 2.72659 2.81400 2.82751 2.83028 2.86164 Alpha virt. eigenvalues -- 2.98882 3.03823 3.07329 3.08143 3.10118 Alpha virt. eigenvalues -- 3.12392 3.13988 3.15546 3.19061 3.22887 Alpha virt. eigenvalues -- 3.27395 3.28258 3.28913 3.29845 3.34758 Alpha virt. eigenvalues -- 3.35787 3.37743 3.37927 3.38870 3.45987 Alpha virt. eigenvalues -- 3.46780 3.52781 3.54985 3.57422 3.58263 Alpha virt. eigenvalues -- 3.61405 3.63373 3.63587 3.63839 3.66162 Alpha virt. eigenvalues -- 3.71645 3.72293 3.74622 3.75637 3.81020 Alpha virt. eigenvalues -- 3.81181 3.82437 3.84724 3.85286 3.85809 Alpha virt. eigenvalues -- 3.90029 3.94045 3.97078 4.02855 4.05725 Alpha virt. eigenvalues -- 4.10041 4.12699 4.13622 4.14528 4.19731 Alpha virt. eigenvalues -- 4.20782 4.30044 4.30118 4.31895 4.35176 Alpha virt. eigenvalues -- 4.40334 4.42868 4.44839 4.47849 4.49417 Alpha virt. eigenvalues -- 4.49770 4.50812 4.54264 4.59648 4.62114 Alpha virt. eigenvalues -- 4.64442 4.72129 4.81552 4.83300 4.86197 Alpha virt. eigenvalues -- 4.86798 4.89498 4.91037 4.97851 5.01219 Alpha virt. eigenvalues -- 5.01862 5.05439 5.05848 5.11931 5.17481 Alpha virt. eigenvalues -- 5.25881 5.26898 5.33803 5.36135 5.36783 Alpha virt. eigenvalues -- 5.38337 5.47985 5.55213 5.61667 5.62985 Alpha virt. eigenvalues -- 5.75588 5.76185 5.77156 5.77325 5.88731 Alpha virt. eigenvalues -- 5.98152 6.19560 6.27915 6.30519 6.33836 Alpha virt. eigenvalues -- 6.35982 6.37556 6.55910 6.58747 6.76949 Alpha virt. eigenvalues -- 6.82426 6.91817 7.01227 7.06809 7.14032 Alpha virt. eigenvalues -- 7.27839 7.39831 14.42495 16.14556 16.45273 Alpha virt. eigenvalues -- 18.55389 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -19.12901 -10.27487 -10.17588 -10.17586 -1.05316 1 1 C 1S 0.00042 0.97732 -0.00173 0.00000 -0.11319 2 2S 0.00371 0.01499 0.00216 0.00000 0.24048 3 3S 0.00186 0.05663 0.00145 0.00000 0.06318 4 4S -0.01157 -0.01115 0.06203 0.00000 0.07244 5 5S -0.00755 -0.02805 0.01060 0.00000 -0.07987 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00016 0.00000 8 6PZ 0.00041 0.00064 -0.00033 0.00000 0.10398 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00502 0.00000 11 7PZ 0.00479 0.01266 0.00051 0.00000 0.07439 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 -0.03091 0.00000 14 8PZ -0.00666 -0.02481 -0.01985 0.00000 -0.05995 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00467 0.00000 17 9PZ -0.00069 -0.00044 0.00058 0.00000 -0.00114 18 10D 0 0.00066 0.00242 -0.00032 0.00000 0.01690 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 -0.00018 0.00000 21 10D+2 0.00005 -0.00127 -0.00027 0.00000 -0.00192 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00250 0.00271 0.00484 0.00000 0.00102 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 -0.00061 0.00000 26 11D+2 0.00050 0.00575 0.00436 0.00000 -0.01329 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.00886 -0.02515 -0.00521 0.00000 -0.02834 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.01124 0.00000 31 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-0.00211 43 14F+2 -0.00419 44 14F-2 0.00085 45 14F+3 -0.00131 46 14F-3 -0.00340 47 2 C 1S 1.96239 48 2S 0.79990 49 3S 0.19185 50 4S 0.34397 51 5S -0.01127 52 6PX 0.30158 53 6PY 0.29377 54 6PZ 0.30630 55 7PX 0.51958 56 7PY 0.49096 57 7PZ 0.51628 58 8PX 0.30083 59 8PY 0.18021 60 8PZ 0.26999 61 9PX 0.00855 62 9PY 0.00788 63 9PZ 0.01054 64 10D 0 0.00046 65 10D+1 0.00409 66 10D-1 0.00437 67 10D+2 0.00433 68 10D-2 0.00034 69 11D 0 0.00589 70 11D+1 0.01385 71 11D-1 0.01269 72 11D+2 0.01094 73 11D-2 0.00356 74 12D 0 0.00862 75 12D+1 0.01798 76 12D-1 -0.00488 77 12D+2 0.00375 78 12D-2 0.00615 79 13F 0 0.00034 80 13F+1 0.00004 81 13F-1 0.00076 82 13F+2 0.00150 83 13F-2 0.00032 84 13F+3 0.00013 85 13F-3 0.00044 86 14F 0 0.00019 87 14F+1 -0.00038 88 14F-1 -0.00109 89 14F+2 0.00314 90 14F-2 0.00114 91 14F+3 -0.00004 92 14F-3 -0.00262 93 3 C 1S 1.96239 94 2S 0.79990 95 3S 0.19185 96 4S 0.34397 97 5S -0.01127 98 6PX 0.30158 99 6PY 0.29377 100 6PZ 0.30630 101 7PX 0.51958 102 7PY 0.49096 103 7PZ 0.51628 104 8PX 0.30083 105 8PY 0.18021 106 8PZ 0.26999 107 9PX 0.00855 108 9PY 0.00788 109 9PZ 0.01054 110 10D 0 0.00046 111 10D+1 0.00409 112 10D-1 0.00437 113 10D+2 0.00433 114 10D-2 0.00034 115 11D 0 0.00589 116 11D+1 0.01385 117 11D-1 0.01269 118 11D+2 0.01094 119 11D-2 0.00356 120 12D 0 0.00862 121 12D+1 0.01798 122 12D-1 -0.00488 123 12D+2 0.00375 124 12D-2 0.00615 125 13F 0 0.00034 126 13F+1 0.00004 127 13F-1 0.00076 128 13F+2 0.00150 129 13F-2 0.00032 130 13F+3 0.00013 131 13F-3 0.00044 132 14F 0 0.00019 133 14F+1 -0.00038 134 14F-1 -0.00109 135 14F+2 0.00314 136 14F-2 0.00114 137 14F+3 -0.00004 138 14F-3 -0.00262 139 4 H 1S 0.27935 140 2S 0.44456 141 3S 0.03864 142 4S -0.00126 143 5PX 0.00117 144 5PY 0.00490 145 5PZ 0.00324 146 6PX 0.00915 147 6PY 0.01318 148 6PZ 0.00421 149 7PX 0.00005 150 7PY 0.01004 151 7PZ -0.00334 152 8D 0 0.00075 153 8D+1 0.00034 154 8D-1 0.00052 155 8D+2 0.00061 156 8D-2 0.00051 157 9D 0 0.00135 158 9D+1 0.00088 159 9D-1 -0.00158 160 9D+2 0.00030 161 9D-2 0.00027 162 5 H 1S 0.27550 163 2S 0.43774 164 3S 0.01157 165 4S -0.00085 166 5PX 0.00484 167 5PY 0.00116 168 5PZ 0.00334 169 6PX 0.00451 170 6PY 0.01285 171 6PZ 0.00939 172 7PX 0.00309 173 7PY -0.00163 174 7PZ 0.00239 175 8D 0 0.00059 176 8D+1 0.00054 177 8D-1 0.00052 178 8D+2 0.00046 179 8D-2 0.00062 180 9D 0 0.00065 181 9D+1 -0.00176 182 9D-1 0.00243 183 9D+2 -0.00048 184 9D-2 0.00060 185 6 H 1S 0.27550 186 2S 0.43774 187 3S 0.01157 188 4S -0.00085 189 5PX 0.00484 190 5PY 0.00116 191 5PZ 0.00334 192 6PX 0.00451 193 6PY 0.01285 194 6PZ 0.00939 195 7PX 0.00309 196 7PY -0.00163 197 7PZ 0.00239 198 8D 0 0.00059 199 8D+1 0.00054 200 8D-1 0.00052 201 8D+2 0.00046 202 8D-2 0.00062 203 9D 0 0.00065 204 9D+1 -0.00176 205 9D-1 0.00243 206 9D+2 -0.00048 207 9D-2 0.00060 208 7 H 1S 0.27935 209 2S 0.44456 210 3S 0.03864 211 4S -0.00126 212 5PX 0.00117 213 5PY 0.00490 214 5PZ 0.00324 215 6PX 0.00915 216 6PY 0.01318 217 6PZ 0.00421 218 7PX 0.00005 219 7PY 0.01004 220 7PZ -0.00334 221 8D 0 0.00075 222 8D+1 0.00034 223 8D-1 0.00052 224 8D+2 0.00061 225 8D-2 0.00051 226 9D 0 0.00135 227 9D+1 0.00088 228 9D-1 -0.00158 229 9D+2 0.00030 230 9D-2 0.00027 231 8 H 1S 0.27550 232 2S 0.43774 233 3S 0.01157 234 4S -0.00085 235 5PX 0.00484 236 5PY 0.00116 237 5PZ 0.00334 238 6PX 0.00451 239 6PY 0.01285 240 6PZ 0.00939 241 7PX 0.00309 242 7PY -0.00163 243 7PZ 0.00239 244 8D 0 0.00059 245 8D+1 0.00054 246 8D-1 0.00052 247 8D+2 0.00046 248 8D-2 0.00062 249 9D 0 0.00065 250 9D+1 -0.00176 251 9D-1 0.00243 252 9D+2 -0.00048 253 9D-2 0.00060 254 9 H 1S 0.27550 255 2S 0.43774 256 3S 0.01157 257 4S -0.00085 258 5PX 0.00484 259 5PY 0.00116 260 5PZ 0.00334 261 6PX 0.00451 262 6PY 0.01285 263 6PZ 0.00939 264 7PX 0.00309 265 7PY -0.00163 266 7PZ 0.00239 267 8D 0 0.00059 268 8D+1 0.00054 269 8D-1 0.00052 270 8D+2 0.00046 271 8D-2 0.00062 272 9D 0 0.00065 273 9D+1 -0.00176 274 9D-1 0.00243 275 9D+2 -0.00048 276 9D-2 0.00060 277 10 O 1S 1.95640 278 2S 0.98241 279 3S 0.25701 280 4S 0.69525 281 5S 0.12030 282 6PX 0.36134 283 6PY 0.52366 284 6PZ 0.41502 285 7PX 0.58891 286 7PY 0.79231 287 7PZ 0.65819 288 8PX 0.40883 289 8PY 0.52191 290 8PZ 0.25460 291 9PX 0.03341 292 9PY 0.06269 293 9PZ 0.00220 294 10D 0 0.00212 295 10D+1 0.00090 296 10D-1 0.00065 297 10D+2 0.00001 298 10D-2 0.00000 299 11D 0 0.00932 300 11D+1 0.00957 301 11D-1 0.00934 302 11D+2 0.00023 303 11D-2 0.00004 304 12D 0 0.00054 305 12D+1 0.00762 306 12D-1 0.01292 307 12D+2 0.00090 308 12D-2 0.00003 309 13F 0 0.00072 310 13F+1 0.00060 311 13F-1 0.00060 312 13F+2 0.00001 313 13F-2 0.00000 314 13F+3 0.00000 315 13F-3 0.00001 316 14F 0 -0.00089 317 14F+1 0.00118 318 14F-1 0.00258 319 14F+2 0.00025 320 14F-2 0.00004 321 14F+3 0.00001 322 14F-3 0.00006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043162 0.153057 0.153057 -0.009653 -0.001711 -0.001711 2 C 0.153057 5.232557 0.043779 -0.004394 0.004500 0.004500 3 C 0.153057 0.043779 5.232557 0.406109 0.390002 0.390002 4 H -0.009653 -0.004394 0.406109 0.423914 -0.006945 -0.006945 5 H -0.001711 0.004500 0.390002 -0.006945 0.382049 0.005088 6 H -0.001711 0.004500 0.390002 -0.006945 0.005088 0.382049 7 H -0.009653 0.406109 -0.004394 -0.001484 -0.000202 -0.000202 8 H -0.001711 0.390002 0.004500 -0.000202 -0.000112 -0.002687 9 H -0.001711 0.390002 0.004500 -0.000202 -0.002687 -0.000112 10 O 0.116368 -0.030760 -0.030760 0.007634 -0.001902 -0.001902 7 8 9 10 1 C -0.009653 -0.001711 -0.001711 0.116368 2 C 0.406109 0.390002 0.390002 -0.030760 3 C -0.004394 0.004500 0.004500 -0.030760 4 H -0.001484 -0.000202 -0.000202 0.007634 5 H -0.000202 -0.000112 -0.002687 -0.001902 6 H -0.000202 -0.002687 -0.000112 -0.001902 7 H 0.423914 -0.006945 -0.006945 0.007634 8 H -0.006945 0.382049 0.005088 -0.001902 9 H -0.006945 0.005088 0.382049 -0.001902 10 O 0.007634 -0.001902 -0.001902 8.631294 Mulliken atomic charges: 1 1 C 0.560503 2 C -0.589353 3 C -0.589353 4 H 0.192167 5 H 0.231918 6 H 0.231918 7 H 0.192167 8 H 0.231918 9 H 0.231918 10 O -0.693802 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.560503 2 C 0.066650 3 C 0.066650 10 O -0.693802 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 292.1482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.0554 Tot= 4.0554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2021 YY= -23.5532 ZZ= -29.7167 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6219 YY= 2.2708 ZZ= -3.8927 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.1426 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0510 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3368 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.4533 YYYY= -196.2463 ZZZZ= -160.9396 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.0010 XXZZ= -28.1097 YYZZ= -58.8217 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.195606388107D+02 E-N=-6.897629235160D+02 KE= 1.919949501255D+02 Symmetry A1 KE= 1.400444623354D+02 Symmetry A2 KE= 2.070115853705D+00 Symmetry B1 KE= 5.692705240167D+00 Symmetry B2 KE= 4.418766669627D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.129011 29.021851 2 (A1)--O -10.274871 15.919678 3 (A1)--O -10.175884 15.918948 4 (B2)--O -10.175863 15.914251 5 (A1)--O -1.053157 2.693367 6 (A1)--O -0.775077 1.512044 7 (B2)--O -0.713914 1.370554 8 (A1)--O -0.539894 1.792061 9 (B2)--O -0.467087 1.344006 10 (B1)--O -0.464686 1.073070 11 (A1)--O -0.462424 1.674282 12 (A1)--O -0.403192 1.490001 13 (A2)--O -0.402969 1.035058 14 (B2)--O -0.383950 1.206387 15 (B1)--O -0.362151 1.773282 16 (B2)--O -0.265118 2.258635 17 (B1)--V -0.030508 1.702843 18 (A1)--V -0.010083 0.221750 19 (B2)--V 0.011661 0.147770 20 (A1)--V 0.020096 0.139326 21 (B1)--V 0.023085 0.207154 22 (B2)--V 0.038505 0.121761 23 (A1)--V 0.038667 0.182962 24 (A2)--V 0.045168 0.104738 25 (A1)--V 0.063703 0.171406 26 (B1)--V 0.070928 0.199162 27 (A1)--V 0.081518 0.342230 28 (B2)--V 0.084004 0.292237 29 (A1)--V 0.089713 0.297311 30 (B2)--V 0.092015 0.185868 31 (A2)--V 0.103992 0.198093 32 (B1)--V 0.104378 0.275061 33 (A1)--V 0.107580 0.457905 34 (B2)--V 0.112236 0.254634 35 (B1)--V 0.121117 0.375226 36 (B2)--V 0.133682 0.397018 37 (A2)--V 0.145438 0.589555 38 (A1)--V 0.148578 0.488560 39 (A1)--V 0.163194 0.334621 40 (B1)--V 0.174927 0.392327 41 (B2)--V 0.183391 0.487533 42 (A1)--V 0.202283 0.662319 43 (B2)--V 0.205185 0.486493 44 (A1)--V 0.206385 0.650336 45 (A1)--V 0.235685 0.604709 46 (B2)--V 0.249660 0.662095 47 (B1)--V 0.253538 0.552350 48 (A2)--V 0.262463 0.453029 49 (A1)--V 0.276177 0.871471 50 (B2)--V 0.279016 0.608341 51 (B1)--V 0.280411 0.518963 52 (A2)--V 0.282167 0.417069 53 (A1)--V 0.291960 0.607450 54 (B1)--V 0.292391 0.399010 55 (B2)--V 0.300637 0.534039 56 (A1)--V 0.313685 0.600289 57 (B1)--V 0.319556 0.785572 58 (A2)--V 0.326398 0.428495 59 (A1)--V 0.332706 0.540990 60 (A1)--V 0.334453 1.175501 61 (B2)--V 0.334512 0.854999 62 (A2)--V 0.342032 0.854816 63 (B1)--V 0.348993 0.527335 64 (B2)--V 0.353317 0.812585 65 (A1)--V 0.362563 0.747343 66 (B2)--V 0.367246 0.670999 67 (A1)--V 0.400497 0.660688 68 (B2)--V 0.406248 1.674579 69 (A2)--V 0.407133 0.530959 70 (A1)--V 0.415789 0.983421 71 (B2)--V 0.429120 0.555835 72 (A1)--V 0.440135 0.832063 73 (B1)--V 0.449095 0.584252 74 (B2)--V 0.462703 0.627630 75 (B1)--V 0.468036 1.043162 76 (A2)--V 0.495158 0.648889 77 (A1)--V 0.500402 0.756133 78 (B2)--V 0.516530 0.871688 79 (B1)--V 0.526397 0.980607 80 (B2)--V 0.535730 0.916351 81 (A1)--V 0.536594 2.078078 82 (A2)--V 0.537826 0.695511 83 (A1)--V 0.611682 1.453686 84 (B2)--V 0.619034 1.035578 85 (A1)--V 0.630372 1.113069 86 (A2)--V 0.640714 1.024542 87 (A1)--V 0.643534 1.191408 88 (B1)--V 0.666127 0.981520 89 (B2)--V 0.672719 1.532269 90 (A1)--V 0.672785 1.280236 91 (B2)--V 0.695295 1.263763 92 (B1)--V 0.697808 1.308852 93 (A2)--V 0.713163 1.271766 94 (B1)--V 0.725953 1.045826 95 (A1)--V 0.741051 1.210182 96 (B2)--V 0.745787 1.084277 97 (A1)--V 0.754140 1.255282 98 (B1)--V 0.762649 1.143158 99 (A1)--V 0.766260 1.449257 100 (A2)--V 0.769894 1.025459 101 (B2)--V 0.777087 1.516826 102 (A2)--V 0.796985 1.123550 103 (B2)--V 0.800983 1.208075 104 (B1)--V 0.814101 1.049150 105 (A1)--V 0.821356 1.504681 106 (A1)--V 0.857161 1.229197 107 (A1)--V 0.864961 1.568744 108 (A2)--V 0.865719 1.094652 109 (B1)--V 0.874760 1.289691 110 (A2)--V 0.890991 1.302558 111 (B2)--V 0.894265 1.245743 112 (A1)--V 0.926531 1.620317 113 (B1)--V 0.926742 1.288009 114 (B2)--V 0.928935 1.239747 115 (B1)--V 0.952953 1.468286 116 (B2)--V 0.957168 1.301910 117 (A1)--V 0.974125 1.272212 118 (B1)--V 0.981996 1.333412 119 (A2)--V 0.988723 1.197989 120 (B2)--V 1.006792 1.374822 121 (A1)--V 1.019419 1.468411 122 (B2)--V 1.035331 1.393888 123 (A2)--V 1.042688 1.336749 124 (A1)--V 1.075712 1.311658 125 (B1)--V 1.092310 1.288559 126 (B2)--V 1.101223 1.363752 127 (A1)--V 1.104645 1.430215 128 (B2)--V 1.118516 1.468930 129 (B1)--V 1.120945 1.320983 130 (A2)--V 1.133275 1.361678 131 (A1)--V 1.138338 1.578667 132 (B1)--V 1.161531 1.941553 133 (A1)--V 1.162174 1.727387 134 (A2)--V 1.188594 1.416275 135 (B2)--V 1.204352 1.659848 136 (A1)--V 1.240846 1.680863 137 (B2)--V 1.254503 1.789369 138 (A2)--V 1.271926 1.521827 139 (B1)--V 1.306274 1.686344 140 (B2)--V 1.311258 1.832624 141 (A2)--V 1.313641 1.679672 142 (A1)--V 1.328672 2.098395 143 (A1)--V 1.349644 1.907151 144 (B2)--V 1.356571 1.899857 145 (B1)--V 1.361244 1.934313 146 (A1)--V 1.389880 1.923907 147 (A2)--V 1.402337 2.137614 148 (B2)--V 1.413984 2.044857 149 (A1)--V 1.415349 2.020533 150 (B1)--V 1.444401 2.020561 151 (B1)--V 1.468688 1.959590 152 (B2)--V 1.474772 2.255233 153 (A1)--V 1.485813 2.302472 154 (A2)--V 1.490589 1.848655 155 (A1)--V 1.515110 2.238278 156 (B2)--V 1.522201 2.034919 157 (A1)--V 1.557126 2.425944 158 (B2)--V 1.578037 2.253367 159 (A2)--V 1.581098 2.100718 160 (B1)--V 1.581175 2.144440 161 (B1)--V 1.591136 2.179679 162 (B2)--V 1.628120 2.134030 163 (A1)--V 1.637201 2.272396 164 (B2)--V 1.658177 2.439168 165 (A2)--V 1.670554 2.183202 166 (A1)--V 1.676139 2.650811 167 (B1)--V 1.728669 2.513251 168 (A2)--V 1.732159 2.369544 169 (B2)--V 1.749880 2.302805 170 (A1)--V 1.769192 2.418480 171 (B2)--V 1.772418 2.344513 172 (A1)--V 1.802355 2.516434 173 (B1)--V 1.828044 2.421191 174 (B2)--V 1.873470 2.695928 175 (A2)--V 1.873519 2.305329 176 (B1)--V 1.944366 2.499514 177 (A1)--V 1.970757 2.612554 178 (B1)--V 1.987316 2.400062 179 (B2)--V 1.989751 2.425566 180 (A2)--V 1.991107 2.457332 181 (B2)--V 2.010105 2.539442 182 (A1)--V 2.015378 2.603738 183 (A2)--V 2.040122 2.551577 184 (B1)--V 2.078108 2.666955 185 (A1)--V 2.098445 3.101765 186 (B2)--V 2.118379 2.864054 187 (A2)--V 2.152652 2.720965 188 (A1)--V 2.176480 3.075103 189 (B1)--V 2.234154 2.800688 190 (A1)--V 2.242211 3.099003 191 (B2)--V 2.274409 3.064089 192 (B1)--V 2.350652 3.066198 193 (A1)--V 2.383420 3.185626 194 (A2)--V 2.384916 2.960451 195 (B2)--V 2.395286 3.308708 196 (B2)--V 2.417034 3.496536 197 (A1)--V 2.502092 3.464452 198 (B2)--V 2.519173 3.854623 199 (A1)--V 2.564192 4.465720 200 (B1)--V 2.654320 3.967645 201 (A1)--V 2.673031 3.703136 202 (A2)--V 2.726588 3.354953 203 (B2)--V 2.813996 4.448750 204 (B2)--V 2.827514 4.792472 205 (A1)--V 2.830277 4.706177 206 (B1)--V 2.861642 4.685835 207 (A1)--V 2.988824 4.773840 208 (B1)--V 3.038234 4.154980 209 (A2)--V 3.073289 4.466992 210 (B2)--V 3.081431 4.448740 211 (A1)--V 3.101179 4.624218 212 (B2)--V 3.123921 4.258618 213 (A1)--V 3.139881 4.669272 214 (A2)--V 3.155461 4.410487 215 (B1)--V 3.190611 4.734786 216 (B1)--V 3.228868 4.293267 217 (B2)--V 3.273952 4.494105 218 (A2)--V 3.282585 4.203460 219 (B1)--V 3.289128 4.359409 220 (A1)--V 3.298445 4.777061 221 (B2)--V 3.347585 4.752029 222 (A1)--V 3.357872 4.638102 223 (A2)--V 3.377427 4.458563 224 (B2)--V 3.379268 4.404742 225 (B1)--V 3.388696 4.482936 226 (A2)--V 3.459870 4.713141 227 (A1)--V 3.467805 5.131554 228 (A1)--V 3.527810 5.437115 229 (B2)--V 3.549850 5.081107 230 (A1)--V 3.574216 5.146827 231 (B1)--V 3.582630 5.500312 232 (A2)--V 3.614053 4.881727 233 (A2)--V 3.633730 5.023662 234 (B2)--V 3.635866 5.034113 235 (B1)--V 3.638385 4.835882 236 (A1)--V 3.661617 4.847581 237 (B2)--V 3.716453 5.094395 238 (B1)--V 3.722928 4.640671 239 (A1)--V 3.746220 5.786751 240 (B2)--V 3.756371 5.234162 241 (A1)--V 3.810199 5.327630 242 (A2)--V 3.811810 4.500615 243 (B1)--V 3.824374 5.085711 244 (A1)--V 3.847242 5.214577 245 (B1)--V 3.852862 5.062997 246 (B2)--V 3.858088 5.010793 247 (A2)--V 3.900285 5.232802 248 (A2)--V 3.940451 4.644159 249 (A1)--V 3.970775 5.643329 250 (B1)--V 4.028551 5.431959 251 (B2)--V 4.057245 5.490126 252 (A1)--V 4.100415 5.543724 253 (B1)--V 4.126986 5.006751 254 (B2)--V 4.136224 5.473138 255 (A2)--V 4.145282 5.049462 256 (A1)--V 4.197306 6.123187 257 (B2)--V 4.207821 5.127140 258 (B1)--V 4.300440 5.642814 259 (A1)--V 4.301183 5.341832 260 (A1)--V 4.318953 5.952792 261 (B2)--V 4.351758 5.669295 262 (B2)--V 4.403340 5.562213 263 (A2)--V 4.428678 5.295397 264 (A1)--V 4.448386 5.841807 265 (A1)--V 4.478487 6.248592 266 (A2)--V 4.494168 5.681877 267 (B1)--V 4.497704 6.047232 268 (B2)--V 4.508120 5.718329 269 (B1)--V 4.542635 6.568336 270 (B2)--V 4.596481 6.133166 271 (A1)--V 4.621144 6.489793 272 (B2)--V 4.644425 5.802305 273 (A1)--V 4.721290 5.779361 274 (B1)--V 4.815519 5.574317 275 (A1)--V 4.833001 5.963971 276 (A2)--V 4.861972 5.682534 277 (B2)--V 4.867979 6.781197 278 (B1)--V 4.894975 6.840257 279 (A2)--V 4.910369 5.749181 280 (A2)--V 4.978506 5.849790 281 (B2)--V 5.012192 6.360810 282 (A1)--V 5.018620 6.227446 283 (B1)--V 5.054393 6.088419 284 (B2)--V 5.058479 6.678641 285 (A1)--V 5.119309 6.433315 286 (B2)--V 5.174812 6.924578 287 (A2)--V 5.258812 6.177319 288 (B1)--V 5.268975 6.228640 289 (A2)--V 5.338034 6.172715 290 (A1)--V 5.361346 7.182101 291 (B1)--V 5.367834 6.389641 292 (B2)--V 5.383373 6.790649 293 (A1)--V 5.479854 7.634128 294 (B2)--V 5.552131 7.401806 295 (B2)--V 5.616668 7.136186 296 (A1)--V 5.629852 7.159680 297 (B1)--V 5.755877 7.115648 298 (B2)--V 5.761845 7.920456 299 (A1)--V 5.771559 7.092705 300 (A2)--V 5.773246 7.108792 301 (B2)--V 5.887314 7.263665 302 (A1)--V 5.981517 8.506336 303 (B1)--V 6.195603 7.568099 304 (B2)--V 6.279149 7.659490 305 (A2)--V 6.305188 7.649530 306 (A1)--V 6.338358 7.718866 307 (B1)--V 6.359820 7.697393 308 (B2)--V 6.375564 7.687833 309 (A2)--V 6.559103 8.043543 310 (A1)--V 6.587465 8.147903 311 (B1)--V 6.769487 8.348506 312 (A1)--V 6.824256 9.913108 313 (A2)--V 6.918169 9.816169 314 (B2)--V 7.012274 8.725043 315 (A1)--V 7.068089 9.852516 316 (B1)--V 7.140318 10.219360 317 (A1)--V 7.278388 10.836898 318 (B2)--V 7.398312 10.465689 319 (A1)--V 14.424949 38.516932 320 (A1)--V 16.145564 40.623844 321 (B2)--V 16.452726 40.419574 322 (A1)--V 18.553888 45.049707 Total kinetic energy from orbitals= 1.919949501255D+02 1\1\GINC-CNO04\SP\RB3LYP TD-FC\Aug-CC-pVTZ\C3H6O1\POBMABEJ\18-Jan-2012 \0\\#b3lyp TD=(singlets,nstates=3)/aug-cc-pVTZ SCRF=(IEFPCM,solvent=ac etonitrile) SCF(maxCyc=200,conver=8) 5D 7F gfinput pop=full guess=read geom=checkpoint\\Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+G*\\0 ,1\C,0,0.,0.1800103445,0.\C,0,-1.284006483,-0.6104865863,0.\C,0,1.2840 06483,-0.6104865863,0.\H,0,2.1433631046,0.0546129472,0.\H,0,1.32034765 51,-1.2611941235,0.8758891405\H,0,1.3203476551,-1.2611941235,-0.875889 1405\H,0,-2.1433631046,0.0546129472,0.\H,0,-1.3203476551,-1.2611941235 ,-0.8758891405\H,0,-1.3203476551,-1.2611941235,0.8758891405\O,0,0.,1.3 978274277,0.\\Version=AM64L-G09RevB.01\State=1-A1\HF=-193.2431027\RMSD =1.218e-09\PG=C02V [C2(C1O1),SGV(C2H2),X(H4)]\\@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 13 minutes 54.5 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 17:57:50 2012.