Entering Gaussian System, Link 0=g09 Input=azetona-b3lyp-acct-gas.com Output=azetona-b3lyp-acct-gas.log Initial command: /usr/local//g09l/l1.exe /scratch/pobmabej/GAUSS_25531.arina/Gau-10211.inp -scrdir=/scratch/pobmabej/GAUSS_25531.arina/ Entering Link 1 = /usr/local//g09l/l1.exe PID= 10212. 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: IA64L-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-gas ---------------------------------------------------------------------- #b3lyp/aug-cc-pVTZ geom=checkpoint guess=read SCF(maxCyc=200,conver=8) 5D 7F gfinput pop=full ---------------------------------------------------------------------- 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=1,74=-5,116=-2/1,2,3; 4/5=1/1; 5/5=2,6=8,7=200,38=6/2; 6/7=3,28=1/1; 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-gas.chk Charge = 0 Multiplicity = 1 C,0,-0.0801392906,0.,-0.0462685763 C,0,-0.0348377427,-0.0000000065,1.4668519452 C,0,1.2529121983,0.0000000065,-0.7635967235 H,0,1.0990895813,0.0000000109,-1.839190202 H,0,1.8368242069,0.876695135,-0.4747686831 H,0,1.8368241627,-0.8766951342,-0.4747686853 H,0,-1.0432402738,-0.0000000109,1.8714345249 H,0,0.5072507301,-0.876695135,1.8281204857 H,0,0.5072507061,0.8766951342,1.8281204485 O,0,-1.1283193159,0.,-0.6514355029 Recover connectivity data from disk. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080139 0.000000 -0.046269 2 6 0 -0.034838 0.000000 1.466852 3 6 0 1.252912 0.000000 -0.763597 4 1 0 1.099090 0.000000 -1.839190 5 1 0 1.836824 0.876695 -0.474769 6 1 0 1.836824 -0.876695 -0.474769 7 1 0 -1.043240 0.000000 1.871435 8 1 0 0.507251 -0.876695 1.828120 9 1 0 0.507251 0.876695 1.828120 10 8 0 -1.128319 0.000000 -0.651436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513799 0.000000 3 C 1.513799 2.575500 0.000000 4 H 2.145961 3.495097 1.086537 0.000000 5 H 2.151036 2.835772 1.092231 1.781711 0.000000 6 H 2.151036 2.835772 1.092231 1.781711 1.753390 7 H 2.145961 1.086537 3.495097 4.284660 3.816810 8 H 2.151036 1.092231 2.835772 3.816810 3.185191 9 H 2.151036 1.092231 2.835772 3.816810 2.659147 10 O 1.210334 2.383872 2.383872 2.524304 3.097076 6 7 8 9 10 6 H 0.000000 7 H 3.816810 0.000000 8 H 2.659147 1.781711 0.000000 9 H 3.185191 1.781711 1.753390 0.000000 10 O 3.097076 2.524304 3.097076 3.097076 0.000000 Stoichiometry C3H6O Framework group C2[C2(CO),X(C2H6)] Deg. of freedom 12 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.184374 2 6 0 0.000000 1.287750 -0.611419 3 6 0 0.000000 -1.287750 -0.611419 4 1 0 0.000000 -2.142330 0.059592 5 1 0 -0.876695 -1.329574 -1.261515 6 1 0 0.876695 -1.329574 -1.261515 7 1 0 0.000000 2.142330 0.059592 8 1 0 0.876695 1.329574 -1.261515 9 1 0 -0.876695 1.329574 -1.261515 10 8 0 0.000000 0.000000 1.394708 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1882797 8.5260030 4.9217824 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 163 symmetry adapted basis functions of A symmetry. There are 159 symmetry adapted basis functions of B 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 119.5151324968 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 322 RedAO= T NBF= 163 159 NBsUse= 322 1.00D-06 NBFU= 163 159 Initial guess read from the checkpoint file: azetona-b3lyp-acct-gas.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 (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) Virtual (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) 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. SCF Done: E(RB3LYP) = -193.236203317 A.U. after 1 cycles Convg = 0.8880D-09 -V/T = 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) Virtual (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12269 -10.27069 -10.18235 -10.18233 -1.04971 Alpha occ. eigenvalues -- -0.77732 -0.71875 -0.54010 -0.46908 -0.46841 Alpha occ. eigenvalues -- -0.45960 -0.41130 -0.40448 -0.38790 -0.36009 Alpha occ. eigenvalues -- -0.25841 Alpha virt. eigenvalues -- -0.02797 -0.01777 0.00655 0.01579 0.02140 Alpha virt. eigenvalues -- 0.03588 0.03714 0.03836 0.06290 0.07289 Alpha virt. eigenvalues -- 0.07363 0.08176 0.08809 0.08897 0.09799 Alpha virt. eigenvalues -- 0.10260 0.10519 0.10796 0.11217 0.13069 Alpha virt. eigenvalues -- 0.13443 0.14540 0.17275 0.17998 0.18553 Alpha virt. eigenvalues -- 0.20244 0.20581 0.21046 0.22998 0.24736 Alpha virt. eigenvalues -- 0.25097 0.25917 0.26768 0.27381 0.27413 Alpha virt. eigenvalues -- 0.27435 0.28548 0.28707 0.29720 0.30896 Alpha virt. eigenvalues -- 0.30940 0.31913 0.32731 0.32795 0.33363 Alpha virt. eigenvalues -- 0.33376 0.34632 0.34990 0.35602 0.36366 Alpha virt. eigenvalues -- 0.39885 0.40085 0.40210 0.41584 0.42191 Alpha virt. eigenvalues -- 0.43237 0.44298 0.45486 0.46529 0.49340 Alpha virt. eigenvalues -- 0.49918 0.51507 0.52517 0.53185 0.53307 Alpha virt. eigenvalues -- 0.54727 0.60661 0.62358 0.63051 0.63426 Alpha virt. eigenvalues -- 0.63745 0.66036 0.66517 0.67044 0.68881 Alpha virt. eigenvalues -- 0.69129 0.70629 0.73503 0.73990 0.73998 Alpha virt. eigenvalues -- 0.75359 0.75442 0.76233 0.76350 0.76960 Alpha virt. eigenvalues -- 0.78892 0.80048 0.80792 0.82048 0.85367 Alpha virt. eigenvalues -- 0.86525 0.86929 0.87203 0.88474 0.88869 Alpha virt. eigenvalues -- 0.91758 0.92054 0.93308 0.94623 0.95114 Alpha virt. eigenvalues -- 0.96915 0.97245 0.98665 1.00207 1.01965 Alpha virt. eigenvalues -- 1.02849 1.03404 1.06679 1.08308 1.09464 Alpha virt. eigenvalues -- 1.09908 1.11226 1.11403 1.12587 1.13906 Alpha virt. eigenvalues -- 1.16107 1.16517 1.17541 1.19835 1.23434 Alpha virt. eigenvalues -- 1.25576 1.25647 1.29898 1.30290 1.30519 Alpha virt. eigenvalues -- 1.32150 1.34573 1.35161 1.35640 1.38418 Alpha virt. eigenvalues -- 1.39767 1.40828 1.41390 1.43976 1.45949 Alpha virt. eigenvalues -- 1.47265 1.48072 1.48465 1.50870 1.51108 Alpha virt. eigenvalues -- 1.55035 1.57240 1.57575 1.57627 1.58760 Alpha virt. eigenvalues -- 1.61972 1.63235 1.65141 1.65937 1.67278 Alpha virt. eigenvalues -- 1.71784 1.72260 1.74251 1.76450 1.76909 Alpha virt. eigenvalues -- 1.79756 1.82158 1.86724 1.87229 1.93948 Alpha virt. eigenvalues -- 1.96218 1.98128 1.98273 1.98556 2.00082 Alpha virt. eigenvalues -- 2.00654 2.03244 2.08112 2.10026 2.11756 Alpha virt. eigenvalues -- 2.14720 2.18144 2.23931 2.24434 2.27357 Alpha virt. eigenvalues -- 2.36264 2.39370 2.39385 2.39715 2.41830 Alpha virt. eigenvalues -- 2.50717 2.52067 2.57123 2.65914 2.67085 Alpha virt. eigenvalues -- 2.73967 2.81766 2.81775 2.82612 2.86146 Alpha virt. eigenvalues -- 2.98350 3.02894 3.07055 3.07678 3.09657 Alpha virt. eigenvalues -- 3.12070 3.13852 3.15167 3.18723 3.22402 Alpha virt. eigenvalues -- 3.26780 3.27700 3.27899 3.29773 3.34065 Alpha virt. eigenvalues -- 3.35359 3.36808 3.37221 3.38074 3.44989 Alpha virt. eigenvalues -- 3.46269 3.52648 3.54388 3.57415 3.57774 Alpha virt. eigenvalues -- 3.60764 3.62655 3.62839 3.63184 3.65259 Alpha virt. eigenvalues -- 3.71374 3.71546 3.74657 3.75105 3.80223 Alpha virt. eigenvalues -- 3.80705 3.82036 3.84392 3.84993 3.85036 Alpha virt. eigenvalues -- 3.89448 3.92979 3.97121 4.02367 4.05105 Alpha virt. eigenvalues -- 4.08854 4.12247 4.12430 4.13812 4.19754 Alpha virt. eigenvalues -- 4.20327 4.28877 4.29209 4.32313 4.34564 Alpha virt. eigenvalues -- 4.39304 4.41185 4.43833 4.47430 4.48532 Alpha virt. eigenvalues -- 4.49016 4.49901 4.54819 4.58800 4.61652 Alpha virt. eigenvalues -- 4.63776 4.70891 4.80786 4.83056 4.85433 Alpha virt. eigenvalues -- 4.85546 4.89064 4.90038 4.97330 5.01002 Alpha virt. eigenvalues -- 5.01253 5.04292 5.05467 5.10307 5.16664 Alpha virt. eigenvalues -- 5.25110 5.25980 5.32090 5.35048 5.35628 Alpha virt. eigenvalues -- 5.38142 5.47003 5.54808 5.60540 5.61598 Alpha virt. eigenvalues -- 5.74274 5.74608 5.76101 5.76297 5.87784 Alpha virt. eigenvalues -- 5.98117 6.20707 6.28877 6.29643 6.33233 Alpha virt. eigenvalues -- 6.35143 6.36872 6.57227 6.60220 6.78651 Alpha virt. eigenvalues -- 6.83510 6.92966 7.03037 7.08296 7.14963 Alpha virt. eigenvalues -- 7.29567 7.40622 14.54800 16.14327 16.42064 Alpha virt. eigenvalues -- 18.51190 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.12269 -10.27069 -10.18235 -10.18233 -1.04971 1 1 C 1S 0.00042 0.97730 -0.00187 0.00000 -0.11488 2 2S 0.00372 0.01507 0.00221 0.00000 0.24388 3 3S 0.00196 0.05677 0.00140 0.00000 0.06394 4 4S -0.01235 -0.01010 0.06118 0.00000 0.07098 5 5S -0.00797 -0.02647 0.01066 0.00000 -0.08300 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00015 0.00000 8 6PZ 0.00044 0.00053 -0.00034 0.00000 0.10551 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00494 0.00000 11 7PZ 0.00454 0.01357 0.00057 0.00000 0.07464 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 -0.03031 0.00000 14 8PZ -0.00686 -0.02522 -0.02081 0.00000 -0.06295 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00416 0.00000 17 9PZ -0.00067 -0.00066 0.00056 0.00000 -0.00082 18 10D 0 0.00064 0.00249 -0.00030 0.00000 0.01716 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 -0.00020 0.00000 21 10D+2 0.00004 -0.00124 -0.00026 0.00000 -0.00189 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00275 0.00288 0.00449 0.00000 0.00059 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 -0.00047 0.00000 26 11D+2 0.00046 0.00597 0.00392 0.00000 -0.01322 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.00867 -0.02515 -0.00478 0.00000 -0.03015 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.01090 0.00000 31 12D+2 -0.00214 -0.00777 -0.00434 0.00000 -0.00195 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 -0.00050 0.00184 -0.00011 0.00000 0.00840 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 -0.00016 0.00000 36 13F+2 -0.00026 0.00016 -0.00059 0.00000 0.00387 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00037 0.00000 40 14F 0 -0.00407 -0.01276 -0.00747 0.00000 -0.01018 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00026 0.00000 43 14F+2 -0.00226 -0.00469 -0.01021 0.00000 -0.00146 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00056 0.00000 47 2 C 1S 0.00012 0.00162 0.69136 0.69086 -0.01758 48 2S 0.00081 0.00164 0.01356 0.00951 0.03734 49 3S 0.00018 0.00084 0.04081 0.03770 0.01124 50 4S -0.00149 0.00645 -0.08480 0.03039 -0.01453 51 5S 0.00212 0.00658 -0.00987 -0.00711 0.01674 52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 6PY 0.00007 -0.00003 0.00010 -0.00009 -0.00986 54 6PZ -0.00001 0.00011 -0.00019 0.00002 0.01039 55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 7PY -0.00248 -0.00915 -0.00512 0.00393 -0.00258 57 7PZ 0.00131 0.00226 0.00202 -0.00338 0.00914 58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 8PY 0.00034 0.00480 0.01000 -0.01495 0.02554 60 8PZ -0.00084 -0.00056 -0.01354 0.00002 -0.00375 61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 9PY -0.00030 -0.00118 0.00130 0.00062 -0.00328 63 9PZ 0.00066 0.00224 -0.00142 -0.00107 0.00502 64 10D 0 0.00010 -0.00008 0.00013 0.00012 0.00073 65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 66 10D-1 -0.00016 -0.00054 0.00039 0.00045 -0.00124 67 10D+2 -0.00009 -0.00044 -0.00004 0.00031 -0.00045 68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 11D 0 -0.00190 0.00029 -0.00062 0.00006 0.00001 70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 71 11D-1 -0.00089 -0.00059 -0.00728 0.00194 0.00941 72 11D+2 -0.00121 0.00555 0.00134 0.00377 0.00381 73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 74 12D 0 -0.00088 0.00031 0.00043 -0.00271 0.00209 75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 76 12D-1 0.00134 0.00453 0.00096 -0.00137 0.01031 77 12D+2 -0.00192 -0.00455 0.00296 0.00173 -0.00360 78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 79 13F 0 -0.00016 0.00054 0.00011 0.00037 0.00099 80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 13F-1 -0.00002 0.00002 -0.00013 0.00048 -0.00036 82 13F+2 0.00000 0.00071 -0.00122 -0.00185 0.00030 83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 85 13F-3 0.00003 -0.00027 -0.00026 -0.00018 -0.00034 86 14F 0 -0.00150 0.00010 -0.00369 0.00135 -0.00107 87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 14F-1 0.00012 0.00014 -0.00324 -0.00053 0.00461 89 14F+2 -0.00041 -0.00182 0.00718 0.00385 -0.00004 90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 92 14F-3 -0.00067 -0.00504 0.00131 -0.00014 -0.00557 93 3 C 1S 0.00012 0.00162 0.69136 -0.69086 -0.01758 94 2S 0.00081 0.00164 0.01356 -0.00951 0.03734 95 3S 0.00018 0.00084 0.04081 -0.03770 0.01124 96 4S -0.00149 0.00645 -0.08480 -0.03039 -0.01453 97 5S 0.00212 0.00658 -0.00987 0.00711 0.01674 98 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 6PY -0.00007 0.00003 -0.00010 -0.00009 0.00986 100 6PZ -0.00001 0.00011 -0.00019 -0.00002 0.01039 101 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 7PY 0.00248 0.00915 0.00512 0.00393 0.00258 103 7PZ 0.00131 0.00226 0.00202 0.00338 0.00914 104 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 105 8PY -0.00034 -0.00480 -0.01000 -0.01495 -0.02554 106 8PZ -0.00084 -0.00056 -0.01354 -0.00002 -0.00375 107 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 9PY 0.00030 0.00118 -0.00130 0.00062 0.00328 109 9PZ 0.00066 0.00224 -0.00142 0.00107 0.00502 110 10D 0 0.00010 -0.00008 0.00013 -0.00012 0.00073 111 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 10D-1 0.00016 0.00054 -0.00039 0.00045 0.00124 113 10D+2 -0.00009 -0.00044 -0.00004 -0.00031 -0.00045 114 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 115 11D 0 -0.00190 0.00029 -0.00062 -0.00006 0.00001 116 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 117 11D-1 0.00089 0.00059 0.00728 0.00194 -0.00941 118 11D+2 -0.00121 0.00555 0.00134 -0.00377 0.00381 119 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 120 12D 0 -0.00088 0.00031 0.00043 0.00271 0.00209 121 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 12D-1 -0.00134 -0.00453 -0.00096 -0.00137 -0.01031 123 12D+2 -0.00192 -0.00455 0.00296 -0.00173 -0.00360 124 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 125 13F 0 -0.00016 0.00054 0.00011 -0.00037 0.00099 126 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 127 13F-1 0.00002 -0.00002 0.00013 0.00048 0.00036 128 13F+2 0.00000 0.00071 -0.00122 0.00185 0.00030 129 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 130 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 131 13F-3 -0.00003 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0.33165 9 7PX 0.34595 10 7PY 0.49167 11 7PZ 0.40441 12 8PX 0.08944 13 8PY 0.00776 14 8PZ -0.11250 15 9PX -0.00083 16 9PY -0.00906 17 9PZ -0.01107 18 10D 0 0.01189 19 10D+1 0.00717 20 10D-1 0.01901 21 10D+2 0.00237 22 10D-2 0.00143 23 11D 0 0.00914 24 11D+1 0.03319 25 11D-1 0.07063 26 11D+2 0.00573 27 11D-2 0.01495 28 12D 0 -0.03415 29 12D+1 -0.01292 30 12D-1 -0.00951 31 12D+2 0.00017 32 12D-2 0.00356 33 13F 0 0.00298 34 13F+1 0.00313 35 13F-1 0.00636 36 13F+2 0.00119 37 13F-2 0.00084 38 13F+3 0.00062 39 13F-3 0.00095 40 14F 0 -0.00384 41 14F+1 0.00152 42 14F-1 -0.00333 43 14F+2 -0.00409 44 14F-2 0.00092 45 14F+3 -0.00121 46 14F-3 -0.00358 47 2 C 1S 1.96238 48 2S 0.80023 49 3S 0.19197 50 4S 0.34317 51 5S -0.01671 52 6PX 0.29867 53 6PY 0.29552 54 6PZ 0.30533 55 7PX 0.51593 56 7PY 0.49423 57 7PZ 0.51519 58 8PX 0.29826 59 8PY 0.19034 60 8PZ 0.27057 61 9PX 0.00802 62 9PY 0.00997 63 9PZ 0.01072 64 10D 0 0.00046 65 10D+1 0.00425 66 10D-1 0.00425 67 10D+2 0.00428 68 10D-2 0.00035 69 11D 0 0.00606 70 11D+1 0.01537 71 11D-1 0.01253 72 11D+2 0.01093 73 11D-2 0.00365 74 12D 0 0.00869 75 12D+1 0.02276 76 12D-1 -0.00420 77 12D+2 0.00302 78 12D-2 0.00531 79 13F 0 0.00034 80 13F+1 0.00004 81 13F-1 0.00075 82 13F+2 0.00149 83 13F-2 0.00033 84 13F+3 0.00016 85 13F-3 0.00043 86 14F 0 0.00018 87 14F+1 -0.00039 88 14F-1 -0.00096 89 14F+2 0.00307 90 14F-2 0.00117 91 14F+3 0.00000 92 14F-3 -0.00262 93 3 C 1S 1.96238 94 2S 0.80023 95 3S 0.19197 96 4S 0.34317 97 5S -0.01671 98 6PX 0.29867 99 6PY 0.29552 100 6PZ 0.30533 101 7PX 0.51593 102 7PY 0.49423 103 7PZ 0.51519 104 8PX 0.29826 105 8PY 0.19034 106 8PZ 0.27057 107 9PX 0.00802 108 9PY 0.00997 109 9PZ 0.01072 110 10D 0 0.00046 111 10D+1 0.00425 112 10D-1 0.00425 113 10D+2 0.00428 114 10D-2 0.00035 115 11D 0 0.00606 116 11D+1 0.01537 117 11D-1 0.01253 118 11D+2 0.01093 119 11D-2 0.00365 120 12D 0 0.00869 121 12D+1 0.02276 122 12D-1 -0.00420 123 12D+2 0.00302 124 12D-2 0.00531 125 13F 0 0.00034 126 13F+1 0.00004 127 13F-1 0.00075 128 13F+2 0.00149 129 13F-2 0.00033 130 13F+3 0.00016 131 13F-3 0.00043 132 14F 0 0.00018 133 14F+1 -0.00039 134 14F-1 -0.00096 135 14F+2 0.00307 136 14F-2 0.00117 137 14F+3 0.00000 138 14F-3 -0.00262 139 4 H 1S 0.27909 140 2S 0.44463 141 3S 0.04389 142 4S -0.00206 143 5PX 0.00116 144 5PY 0.00485 145 5PZ 0.00334 146 6PX 0.00906 147 6PY 0.01314 148 6PZ 0.00412 149 7PX 0.00094 150 7PY 0.01139 151 7PZ -0.00462 152 8D 0 0.00076 153 8D+1 0.00035 154 8D-1 0.00052 155 8D+2 0.00060 156 8D-2 0.00050 157 9D 0 0.00146 158 9D+1 0.00085 159 9D-1 -0.00178 160 9D+2 0.00023 161 9D-2 0.00012 162 5 H 1S 0.27683 163 2S 0.43890 164 3S 0.01836 165 4S -0.00075 166 5PX 0.00477 167 5PY 0.00119 168 5PZ 0.00328 169 6PX 0.00427 170 6PY 0.01310 171 6PZ 0.00916 172 7PX 0.00322 173 7PY -0.00123 174 7PZ 0.00252 175 8D 0 0.00058 176 8D+1 0.00053 177 8D-1 0.00052 178 8D+2 0.00046 179 8D-2 0.00063 180 9D 0 0.00056 181 9D+1 -0.00186 182 9D-1 0.00241 183 9D+2 -0.00060 184 9D-2 0.00055 185 6 H 1S 0.27683 186 2S 0.43890 187 3S 0.01836 188 4S -0.00075 189 5PX 0.00477 190 5PY 0.00119 191 5PZ 0.00328 192 6PX 0.00427 193 6PY 0.01310 194 6PZ 0.00916 195 7PX 0.00322 196 7PY -0.00123 197 7PZ 0.00252 198 8D 0 0.00058 199 8D+1 0.00053 200 8D-1 0.00052 201 8D+2 0.00046 202 8D-2 0.00063 203 9D 0 0.00056 204 9D+1 -0.00186 205 9D-1 0.00241 206 9D+2 -0.00060 207 9D-2 0.00055 208 7 H 1S 0.27909 209 2S 0.44463 210 3S 0.04389 211 4S -0.00206 212 5PX 0.00116 213 5PY 0.00485 214 5PZ 0.00334 215 6PX 0.00906 216 6PY 0.01314 217 6PZ 0.00412 218 7PX 0.00094 219 7PY 0.01139 220 7PZ -0.00462 221 8D 0 0.00076 222 8D+1 0.00035 223 8D-1 0.00052 224 8D+2 0.00060 225 8D-2 0.00050 226 9D 0 0.00146 227 9D+1 0.00085 228 9D-1 -0.00178 229 9D+2 0.00023 230 9D-2 0.00012 231 8 H 1S 0.27683 232 2S 0.43890 233 3S 0.01836 234 4S -0.00075 235 5PX 0.00477 236 5PY 0.00119 237 5PZ 0.00328 238 6PX 0.00427 239 6PY 0.01310 240 6PZ 0.00916 241 7PX 0.00322 242 7PY -0.00123 243 7PZ 0.00252 244 8D 0 0.00058 245 8D+1 0.00053 246 8D-1 0.00052 247 8D+2 0.00046 248 8D-2 0.00063 249 9D 0 0.00056 250 9D+1 -0.00186 251 9D-1 0.00241 252 9D+2 -0.00060 253 9D-2 0.00055 254 9 H 1S 0.27683 255 2S 0.43890 256 3S 0.01836 257 4S -0.00075 258 5PX 0.00477 259 5PY 0.00119 260 5PZ 0.00328 261 6PX 0.00427 262 6PY 0.01310 263 6PZ 0.00916 264 7PX 0.00322 265 7PY -0.00123 266 7PZ 0.00252 267 8D 0 0.00058 268 8D+1 0.00053 269 8D-1 0.00052 270 8D+2 0.00046 271 8D-2 0.00063 272 9D 0 0.00056 273 9D+1 -0.00186 274 9D-1 0.00241 275 9D+2 -0.00060 276 9D-2 0.00055 277 10 O 1S 1.95647 278 2S 0.98716 279 3S 0.25854 280 4S 0.70146 281 5S 0.11707 282 6PX 0.35263 283 6PY 0.52555 284 6PZ 0.41857 285 7PX 0.57627 286 7PY 0.79406 287 7PZ 0.66012 288 8PX 0.39385 289 8PY 0.51597 290 8PZ 0.24252 291 9PX 0.02884 292 9PY 0.05559 293 9PZ 0.00033 294 10D 0 0.00224 295 10D+1 0.00099 296 10D-1 0.00071 297 10D+2 0.00001 298 10D-2 0.00000 299 11D 0 0.00948 300 11D+1 0.01035 301 11D-1 0.00962 302 11D+2 0.00023 303 11D-2 0.00004 304 12D 0 0.00023 305 12D+1 0.00914 306 12D-1 0.01030 307 12D+2 0.00077 308 12D-2 0.00003 309 13F 0 0.00070 310 13F+1 0.00063 311 13F-1 0.00062 312 13F+2 0.00001 313 13F-2 0.00000 314 13F+3 0.00000 315 13F-3 0.00001 316 14F 0 -0.00093 317 14F+1 0.00126 318 14F-1 0.00247 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 4.989849 0.172404 0.172404 -0.012398 -0.003601 -0.003601 2 C 0.172404 5.232597 0.043330 -0.001329 0.001856 0.001856 3 C 0.172404 0.043330 5.232597 0.399924 0.396918 0.396918 4 H -0.012398 -0.001329 0.399924 0.437269 -0.013987 -0.013987 5 H -0.003601 0.001856 0.396918 -0.013987 0.396361 0.006918 6 H -0.003601 0.001856 0.396918 -0.013987 0.006918 0.396361 7 H -0.012398 0.399924 -0.001329 -0.002501 0.000495 0.000495 8 H -0.003601 0.396918 0.001856 0.000495 -0.000275 -0.003602 9 H -0.003601 0.396918 0.001856 0.000495 -0.003602 -0.000275 10 O 0.134638 -0.049012 -0.049012 0.018525 -0.003653 -0.003653 7 8 9 10 1 C -0.012398 -0.003601 -0.003601 0.134638 2 C 0.399924 0.396918 0.396918 -0.049012 3 C -0.001329 0.001856 0.001856 -0.049012 4 H -0.002501 0.000495 0.000495 0.018525 5 H 0.000495 -0.000275 -0.003602 -0.003653 6 H 0.000495 -0.003602 -0.000275 -0.003653 7 H 0.437269 -0.013987 -0.013987 0.018525 8 H -0.013987 0.396361 0.006918 -0.003653 9 H -0.013987 0.006918 0.396361 -0.003653 10 O 0.018525 -0.003653 -0.003653 8.585203 Mulliken atomic charges: 1 1 C 0.569908 2 C -0.595463 3 C -0.595463 4 H 0.187494 5 H 0.222571 6 H 0.222571 7 H 0.187494 8 H 0.222571 9 H 0.222571 10 O -0.644255 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.569908 2 C 0.037174 3 C 0.037174 10 O -0.644255 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 292.8722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0806 Tot= 3.0806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4204 YY= -23.8724 ZZ= -29.3461 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4592 YY= 2.0072 ZZ= -3.4665 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.3113 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1812 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.7699 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.2247 YYYY= -199.8795 ZZZZ= -158.1452 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.7583 XXZZ= -28.3903 YYZZ= -59.6834 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.195151324968D+02 E-N=-6.896170502426D+02 KE= 1.920069513207D+02 Symmetry A KE= 1.421549941959D+02 Symmetry B KE= 4.985195712474D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.122691 29.022019 2 O -10.270691 15.919134 3 O -10.182355 15.919010 4 O -10.182333 15.914413 5 O -1.049714 2.698837 6 O -0.777319 1.496222 7 O -0.718754 1.365282 8 O -0.540098 1.729464 9 O -0.469083 1.316350 10 O -0.468412 1.035298 11 O -0.459597 1.615888 12 O -0.411296 1.028906 13 O -0.404479 1.648017 14 O -0.387897 1.218718 15 O -0.360092 1.792460 16 O -0.258411 2.283457 17 V -0.027971 1.663033 18 V -0.017767 0.232946 19 V 0.006548 0.160809 20 V 0.015793 0.268559 21 V 0.021404 0.129835 22 V 0.035881 0.194360 23 V 0.037137 0.122443 24 V 0.038363 0.111558 25 V 0.062904 0.162788 26 V 0.072893 0.194095 27 V 0.073628 0.326670 28 V 0.081762 0.300313 29 V 0.088088 0.309891 30 V 0.088965 0.194757 31 V 0.097986 0.350638 32 V 0.102601 0.200286 33 V 0.105192 0.456966 34 V 0.107961 0.250270 35 V 0.112171 0.293514 36 V 0.130688 0.393993 37 V 0.134428 0.582038 38 V 0.145404 0.507213 39 V 0.172749 0.380563 40 V 0.179977 0.486340 41 V 0.185531 0.391106 42 V 0.202441 0.616061 43 V 0.205805 0.513227 44 V 0.210464 0.571116 45 V 0.229978 0.626279 46 V 0.247358 0.553683 47 V 0.250971 0.653282 48 V 0.259169 0.450909 49 V 0.267682 0.897387 50 V 0.273807 0.567635 51 V 0.274129 0.424297 52 V 0.274353 0.517507 53 V 0.285480 0.406237 54 V 0.287073 0.598734 55 V 0.297205 0.503157 56 V 0.308956 0.612530 57 V 0.309397 0.776420 58 V 0.319134 0.449258 59 V 0.327313 0.839041 60 V 0.327946 1.006558 61 V 0.333635 0.823549 62 V 0.333761 0.670997 63 V 0.346323 0.517755 64 V 0.349900 0.849535 65 V 0.356023 0.759750 66 V 0.363656 0.657355 67 V 0.398851 0.647648 68 V 0.400847 0.533623 69 V 0.402102 1.699241 70 V 0.415838 0.928807 71 V 0.421909 0.549364 72 V 0.432366 0.825667 73 V 0.442981 0.559576 74 V 0.454860 0.621274 75 V 0.465288 1.117879 76 V 0.493404 0.665299 77 V 0.499177 0.775073 78 V 0.515070 0.825244 79 V 0.525167 0.945064 80 V 0.531855 0.964012 81 V 0.533075 0.680712 82 V 0.547272 2.096466 83 V 0.606611 1.530929 84 V 0.623581 1.029032 85 V 0.630505 1.223486 86 V 0.634257 1.014147 87 V 0.637455 1.111003 88 V 0.660362 0.963185 89 V 0.665165 1.530880 90 V 0.670439 1.220757 91 V 0.688810 1.276929 92 V 0.691286 1.325500 93 V 0.706295 1.286981 94 V 0.735031 1.054183 95 V 0.739901 1.222659 96 V 0.739984 1.086413 97 V 0.753593 1.134325 98 V 0.754424 1.274903 99 V 0.762331 1.025893 100 V 0.763503 1.400397 101 V 0.769598 1.499369 102 V 0.788918 1.115379 103 V 0.800480 1.218564 104 V 0.807924 1.046467 105 V 0.820478 1.442312 106 V 0.853673 1.226136 107 V 0.865254 1.131658 108 V 0.869294 1.575632 109 V 0.872027 1.277073 110 V 0.884739 1.261979 111 V 0.888693 1.235513 112 V 0.917585 1.241241 113 V 0.920541 1.615504 114 V 0.933076 1.253782 115 V 0.946229 1.493731 116 V 0.951143 1.273702 117 V 0.969152 1.273688 118 V 0.972454 1.352569 119 V 0.986647 1.207357 120 V 1.002066 1.356586 121 V 1.019650 1.485525 122 V 1.028486 1.418709 123 V 1.034043 1.330066 124 V 1.066787 1.310042 125 V 1.083077 1.278827 126 V 1.094639 1.367803 127 V 1.099076 1.435719 128 V 1.112256 1.316515 129 V 1.114032 1.455817 130 V 1.125871 1.358920 131 V 1.139060 1.523429 132 V 1.161073 1.819510 133 V 1.165168 1.969067 134 V 1.175414 1.412513 135 V 1.198349 1.612419 136 V 1.234340 1.677320 137 V 1.255763 1.838809 138 V 1.256474 1.519960 139 V 1.298977 1.807586 140 V 1.302903 1.689060 141 V 1.305190 1.670939 142 V 1.321501 2.110814 143 V 1.345729 1.892471 144 V 1.351609 1.921024 145 V 1.356404 1.919533 146 V 1.384181 1.952590 147 V 1.397671 2.134962 148 V 1.408275 2.041050 149 V 1.413898 2.019192 150 V 1.439764 2.017943 151 V 1.459489 1.971448 152 V 1.472646 2.232514 153 V 1.480717 1.847151 154 V 1.484651 2.310397 155 V 1.508695 2.190072 156 V 1.511079 2.041550 157 V 1.550352 2.440743 158 V 1.572396 2.253652 159 V 1.575753 2.104656 160 V 1.576273 2.107078 161 V 1.587605 2.191449 162 V 1.619721 2.141522 163 V 1.632350 2.248926 164 V 1.651413 2.440976 165 V 1.659375 2.187681 166 V 1.672781 2.660959 167 V 1.717843 2.520737 168 V 1.722599 2.359965 169 V 1.742506 2.287016 170 V 1.764504 2.422489 171 V 1.769087 2.363901 172 V 1.797565 2.529115 173 V 1.821581 2.415777 174 V 1.867235 2.700597 175 V 1.872289 2.307406 176 V 1.939482 2.511148 177 V 1.962182 2.616785 178 V 1.981282 2.417983 179 V 1.982727 2.453590 180 V 1.985562 2.424036 181 V 2.000824 2.538732 182 V 2.006538 2.597448 183 V 2.032443 2.547195 184 V 2.081122 2.655801 185 V 2.100264 3.111064 186 V 2.117559 2.881140 187 V 2.147199 2.719411 188 V 2.181439 3.064232 189 V 2.239308 2.820093 190 V 2.244342 3.102640 191 V 2.273573 3.106702 192 V 2.362644 3.073289 193 V 2.393696 3.201070 194 V 2.393850 2.972242 195 V 2.397149 3.353989 196 V 2.418299 3.451685 197 V 2.507170 3.548582 198 V 2.520665 3.822643 199 V 2.571230 4.423359 200 V 2.659145 3.988876 201 V 2.670854 3.687045 202 V 2.739674 3.364993 203 V 2.817660 4.861188 204 V 2.817747 4.716394 205 V 2.826123 4.356218 206 V 2.861462 4.646806 207 V 2.983499 4.758564 208 V 3.028945 4.165796 209 V 3.070553 4.461878 210 V 3.076784 4.458103 211 V 3.096571 4.615219 212 V 3.120703 4.252489 213 V 3.138523 4.650079 214 V 3.151670 4.411699 215 V 3.187230 4.717804 216 V 3.224024 4.315350 217 V 3.267796 4.490212 218 V 3.276999 4.199867 219 V 3.278986 4.339097 220 V 3.297732 4.763771 221 V 3.340645 4.735903 222 V 3.353593 4.612578 223 V 3.368079 4.459936 224 V 3.372211 4.411869 225 V 3.380738 4.466152 226 V 3.449895 4.715271 227 V 3.462692 5.119210 228 V 3.526476 5.435923 229 V 3.543879 5.083927 230 V 3.574147 5.499537 231 V 3.577743 5.151994 232 V 3.607643 4.920135 233 V 3.626551 4.976707 234 V 3.628388 5.027465 235 V 3.631844 4.814720 236 V 3.652591 4.839950 237 V 3.713739 4.620421 238 V 3.715459 5.082066 239 V 3.746575 5.783795 240 V 3.751049 5.225892 241 V 3.802229 4.499236 242 V 3.807046 5.272773 243 V 3.820362 4.864833 244 V 3.843921 5.233610 245 V 3.849932 4.992416 246 V 3.850356 5.278936 247 V 3.894476 5.230096 248 V 3.929788 4.646122 249 V 3.971214 5.644091 250 V 4.023669 5.467874 251 V 4.051050 5.478266 252 V 4.088537 5.535839 253 V 4.122466 5.000376 254 V 4.124303 5.447833 255 V 4.138118 5.041456 256 V 4.197540 5.119152 257 V 4.203268 5.979124 258 V 4.288769 5.613327 259 V 4.292094 5.306223 260 V 4.323131 6.164824 261 V 4.345638 5.672214 262 V 4.393041 5.535307 263 V 4.411853 5.287573 264 V 4.438334 5.868714 265 V 4.474304 6.231306 266 V 4.485316 5.678428 267 V 4.490164 5.965160 268 V 4.499007 5.720981 269 V 4.548185 6.531083 270 V 4.587999 6.141277 271 V 4.616519 6.516658 272 V 4.637759 5.786917 273 V 4.708907 5.782337 274 V 4.807855 5.575378 275 V 4.830561 5.976318 276 V 4.854327 5.680000 277 V 4.855457 6.757343 278 V 4.890638 6.985390 279 V 4.900377 5.739087 280 V 4.973295 5.858993 281 V 5.010022 6.406673 282 V 5.012534 6.218014 283 V 5.042921 6.087424 284 V 5.054669 6.607379 285 V 5.103068 6.428921 286 V 5.166637 6.901624 287 V 5.251104 6.178340 288 V 5.259796 6.228690 289 V 5.320897 6.167848 290 V 5.350481 7.197276 291 V 5.356284 6.393837 292 V 5.381423 6.826038 293 V 5.470031 7.612099 294 V 5.548085 7.422261 295 V 5.605396 7.206864 296 V 5.615981 7.158143 297 V 5.742738 7.906810 298 V 5.746083 7.107314 299 V 5.761008 7.095560 300 V 5.762967 7.093983 301 V 5.877840 7.253170 302 V 5.981173 8.538505 303 V 6.207067 7.570178 304 V 6.288774 7.657862 305 V 6.296428 7.648133 306 V 6.332330 7.716754 307 V 6.351426 7.696393 308 V 6.368719 7.690411 309 V 6.572266 8.048921 310 V 6.602201 8.153996 311 V 6.786514 8.364543 312 V 6.835101 9.915731 313 V 6.929663 9.819645 314 V 7.030371 8.739693 315 V 7.082957 9.869384 316 V 7.149630 10.220522 317 V 7.295669 10.851038 318 V 7.406215 10.465213 319 V 14.548004 38.584163 320 V 16.143275 40.756652 321 V 16.420643 40.364670 322 V 18.511903 45.002227 Total kinetic energy from orbitals= 1.920069513207D+02 1\1\GINC-CND29\SP\RB3LYP\Aug-CC-pVTZ\C3H6O1\POBMABEJ\18-Jan-2012\0\\#b 3lyp/aug-cc-pVTZ geom=checkpoint guess=read SCF(maxCyc=200,conver=8) 5 D 7F gfinput pop=full\\Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+ G*\\0,1\C,0,-0.0801392906,0.,-0.0462685763\C,0,-0.0348377427,-0.000000 0065,1.4668519452\C,0,1.2529121983,0.0000000065,-0.7635967235\H,0,1.09 90895813,0.0000000109,-1.839190202\H,0,1.8368242069,0.876695135,-0.474 7686831\H,0,1.8368241627,-0.8766951342,-0.4747686853\H,0,-1.0432402738 ,-0.0000000109,1.8714345249\H,0,0.5072507301,-0.876695135,1.8281204857 \H,0,0.5072507061,0.8766951342,1.8281204485\O,0,-1.1283193159,0.,-0.65 14355029\\Version=IA64L-G09RevB.01\State=1-A\HF=-193.2362033\RMSD=8.88 0e-10\Dipole=1.0496193,0.,0.6059979\Quadrupole=-1.5598381,1.0848938,0. 4749444,0.,-1.7621728,0.\PG=C02 [C2(C1O1),X(C2H6)]\\@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 12:46:25 2012.