Entering Gaussian System, Link 0=g09 Input=azetona-b3lyp-acct-azetonitrilo.com Output=azetona-b3lyp-acct-azetonitrilo.log Initial command: /usr/local//g09l/l1.exe /scratch/pobmabej/GAUSS_25604.arina/Gau-24536.inp -scrdir=/scratch/pobmabej/GAUSS_25604.arina/ Entering Link 1 = /usr/local//g09l/l1.exe PID= 24537. 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-azetonitrilo ---------------------------------------------------------------------- #b3lyp/aug-cc-pVTZ opt SCRF=(IEFPCM,solvent=acetonitrile) SCF(maxCyc=2 00,conver=8) 5D 7F gfinput ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,8=11,11=2,16=1,24=10,25=1,30=1,70=2201,71=1,72=2,74=-5/1,2,3; 4//1; 5/5=2,6=8,7=200,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,8=11,11=2,16=1,25=1,30=1,70=2205,71=1,72=2,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=8,7=200,38=5,53=2/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+G* ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.17992 0. C -1.28439 -0.6103 0. C 1.28439 -0.6103 0. H 2.14397 0.05479 0. H 1.32114 -1.26126 0.87566 H 1.32114 -1.26126 -0.87566 H -2.14397 0.05479 0. H -1.32114 -1.26126 -0.87566 H -1.32114 -1.26126 0.87566 O 0. 1.39745 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.508 estimate D2E/DX2 ! ! R2 R(1,3) 1.508 estimate D2E/DX2 ! ! R3 R(1,10) 1.2175 estimate D2E/DX2 ! ! R4 R(2,7) 1.0868 estimate D2E/DX2 ! ! R5 R(2,8) 1.0917 estimate D2E/DX2 ! ! R6 R(2,9) 1.0917 estimate D2E/DX2 ! ! R7 R(3,4) 1.0868 estimate D2E/DX2 ! ! R8 R(3,5) 1.0917 estimate D2E/DX2 ! ! R9 R(3,6) 1.0917 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.7963 estimate D2E/DX2 ! ! A2 A(2,1,10) 121.6018 estimate D2E/DX2 ! ! A3 A(3,1,10) 121.6018 estimate D2E/DX2 ! ! A4 A(1,2,7) 110.6676 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.9449 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.9449 estimate D2E/DX2 ! ! A7 A(7,2,8) 109.7707 estimate D2E/DX2 ! ! A8 A(7,2,9) 109.7707 estimate D2E/DX2 ! ! A9 A(8,2,9) 106.6596 estimate D2E/DX2 ! ! A10 A(1,3,4) 110.6676 estimate D2E/DX2 ! ! A11 A(1,3,5) 109.9449 estimate D2E/DX2 ! ! A12 A(1,3,6) 109.9449 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.7707 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.7707 estimate D2E/DX2 ! ! A15 A(5,3,6) 106.6596 estimate D2E/DX2 ! ! D1 D(3,1,2,7) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,8) -58.5685 estimate D2E/DX2 ! ! D3 D(3,1,2,9) 58.5685 estimate D2E/DX2 ! ! D4 D(10,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(10,1,2,8) 121.4315 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -121.4315 estimate D2E/DX2 ! ! D7 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,3,5) -58.5685 estimate D2E/DX2 ! ! D9 D(2,1,3,6) 58.5685 estimate D2E/DX2 ! ! D10 D(10,1,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(10,1,3,5) 121.4315 estimate D2E/DX2 ! ! D12 D(10,1,3,6) -121.4315 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 46 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.179915 0.000000 2 6 0 -1.284389 -0.610303 0.000000 3 6 0 1.284389 -0.610303 0.000000 4 1 0 2.143974 0.054792 0.000000 5 1 0 1.321138 -1.261257 0.875663 6 1 0 1.321138 -1.261257 -0.875663 7 1 0 -2.143974 0.054792 0.000000 8 1 0 -1.321138 -1.261257 -0.875663 9 1 0 -1.321138 -1.261257 0.875663 10 8 0 0.000000 1.397449 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508012 0.000000 3 C 1.508012 2.568778 0.000000 4 H 2.147622 3.492281 1.086848 0.000000 5 H 2.142234 2.824765 1.091731 1.782086 0.000000 6 H 2.142234 2.824765 1.091731 1.782086 1.751326 7 H 2.147622 1.086848 3.492281 4.287948 3.808644 8 H 2.142234 1.091731 2.824765 3.808644 3.169979 9 H 2.142234 1.091731 2.824765 3.808644 2.642276 10 O 1.217534 2.383427 2.383427 2.529694 3.095304 6 7 8 9 10 6 H 0.000000 7 H 3.808644 0.000000 8 H 2.642276 1.782086 0.000000 9 H 3.169979 1.782086 1.751326 0.000000 10 O 3.095304 2.529694 3.095304 3.095304 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 0.179915 2 6 0 0.000000 1.284389 -0.610303 3 6 0 0.000000 -1.284389 -0.610303 4 1 0 0.000000 -2.143974 0.054792 5 1 0 -0.875663 -1.321138 -1.261257 6 1 0 0.875663 -1.321138 -1.261257 7 1 0 0.000000 2.143974 0.054792 8 1 0 0.875663 1.321138 -1.261257 9 1 0 -0.875663 1.321138 -1.261257 10 8 0 0.000000 0.000000 1.397449 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1764288 8.5680249 4.9322715 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 119.5571585164 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.000000 0.000000 0.179915 2 C 2 1.925 1.100 0.000000 1.284389 -0.610303 3 C 3 1.925 1.100 0.000000 -1.284389 -0.610303 4 H 4 1.443 1.100 0.000000 -2.143974 0.054792 5 H 5 1.443 1.100 -0.875663 -1.321138 -1.261257 6 H 6 1.443 1.100 0.875663 -1.321138 -1.261257 7 H 7 1.443 1.100 0.000000 2.143974 0.054792 8 H 8 1.443 1.100 0.875663 1.321138 -1.261257 9 H 9 1.443 1.100 -0.875663 1.321138 -1.261257 10 O 10 1.750 1.100 0.000000 0.000000 1.397449 ------------------------------------------------------------------------------ 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 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (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 of the initial guess is 1-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) = -193.243102288 A.U. after 10 cycles Convg = 0.7054D-08 -V/T = 2.0065 ********************************************************************** 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) (B1) (A2) (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 -- -19.12900 -10.27487 -10.17590 -10.17588 -1.05331 Alpha occ. eigenvalues -- -0.77496 -0.71390 -0.53992 -0.46715 -0.46463 Alpha occ. eigenvalues -- -0.46239 -0.40319 -0.40291 -0.38397 -0.36219 Alpha occ. eigenvalues -- -0.26511 Alpha virt. eigenvalues -- -0.03045 -0.01008 0.01165 0.02010 0.02309 Alpha virt. eigenvalues -- 0.03850 0.03867 0.04516 0.06372 0.07093 Alpha virt. eigenvalues -- 0.08151 0.08400 0.08971 0.09201 0.10398 Alpha virt. eigenvalues -- 0.10439 0.10758 0.11224 0.12112 0.13368 Alpha virt. eigenvalues -- 0.14541 0.14858 0.16321 0.17494 0.18334 Alpha virt. eigenvalues -- 0.20222 0.20518 0.20638 0.23569 0.24967 Alpha virt. eigenvalues -- 0.25353 0.26244 0.27618 0.27898 0.28041 Alpha virt. eigenvalues -- 0.28209 0.29196 0.29237 0.30064 0.31367 Alpha virt. eigenvalues -- 0.31957 0.32637 0.33272 0.33434 0.33453 Alpha virt. eigenvalues -- 0.34202 0.34902 0.35326 0.36255 0.36719 Alpha virt. eigenvalues -- 0.40048 0.40625 0.40709 0.41580 0.42909 Alpha virt. eigenvalues -- 0.44017 0.44911 0.46274 0.46800 0.49520 Alpha virt. eigenvalues -- 0.50041 0.51644 0.52632 0.53574 0.53676 Alpha virt. eigenvalues -- 0.53775 0.61170 0.61904 0.63037 0.64062 Alpha virt. eigenvalues -- 0.64351 0.66613 0.67269 0.67271 0.69526 Alpha virt. eigenvalues -- 0.69788 0.71317 0.72599 0.74113 0.74568 Alpha virt. eigenvalues -- 0.75410 0.76266 0.76631 0.76989 0.77706 Alpha virt. eigenvalues -- 0.79694 0.80096 0.81410 0.82142 0.85718 Alpha virt. eigenvalues -- 0.86499 0.86580 0.87474 0.89093 0.89419 Alpha virt. eigenvalues -- 0.92648 0.92670 0.92906 0.95312 0.95707 Alpha virt. eigenvalues -- 0.97426 0.98195 0.98870 1.00685 1.01931 Alpha virt. eigenvalues -- 1.03517 1.04249 1.07555 1.09237 1.10109 Alpha virt. eigenvalues -- 1.10466 1.11839 1.12089 1.13322 1.13834 Alpha virt. eigenvalues -- 1.16153 1.16227 1.18853 1.20427 1.24075 Alpha virt. eigenvalues -- 1.25446 1.27170 1.30613 1.31091 1.31344 Alpha virt. eigenvalues -- 1.32868 1.34966 1.35649 1.36121 1.38975 Alpha virt. eigenvalues -- 1.40235 1.41390 1.41530 1.44434 1.46875 Alpha virt. eigenvalues -- 1.47472 1.48582 1.49050 1.51513 1.52217 Alpha virt. eigenvalues -- 1.55695 1.57797 1.58113 1.58115 1.59114 Alpha virt. eigenvalues -- 1.62800 1.63742 1.65806 1.67029 1.67617 Alpha virt. eigenvalues -- 1.72857 1.73212 1.74994 1.76903 1.77242 Alpha virt. eigenvalues -- 1.80252 1.82795 1.87323 1.87325 1.94431 Alpha virt. eigenvalues -- 1.97063 1.98732 1.98975 1.99086 2.01012 Alpha virt. eigenvalues -- 2.01556 2.04010 2.07833 2.09858 2.11835 Alpha virt. eigenvalues -- 2.15271 2.17659 2.23397 2.24197 2.27465 Alpha virt. eigenvalues -- 2.35069 2.38341 2.38494 2.39494 2.41694 Alpha virt. eigenvalues -- 2.50229 2.51958 2.56442 2.65423 2.67283 Alpha virt. eigenvalues -- 2.72670 2.81402 2.82712 2.82996 2.86142 Alpha virt. eigenvalues -- 2.98888 3.03780 3.07348 3.08138 3.10083 Alpha virt. eigenvalues -- 3.12406 3.13982 3.15557 3.19064 3.22904 Alpha virt. eigenvalues -- 3.27404 3.28241 3.28917 3.29853 3.34751 Alpha virt. eigenvalues -- 3.35767 3.37745 3.37923 3.38847 3.45954 Alpha virt. eigenvalues -- 3.46771 3.52759 3.54974 3.57403 3.58262 Alpha virt. eigenvalues -- 3.61406 3.63372 3.63565 3.63820 3.66146 Alpha virt. eigenvalues -- 3.71649 3.72305 3.74624 3.75600 3.81041 Alpha virt. eigenvalues -- 3.81152 3.82455 3.84746 3.85308 3.85793 Alpha virt. eigenvalues -- 3.90005 3.94048 3.97104 4.02863 4.05736 Alpha virt. eigenvalues -- 4.10019 4.12653 4.13623 4.14525 4.19750 Alpha virt. eigenvalues -- 4.20776 4.30017 4.30115 4.31904 4.35152 Alpha virt. eigenvalues -- 4.40284 4.42826 4.44833 4.47876 4.49415 Alpha virt. eigenvalues -- 4.49771 4.50803 4.54259 4.59661 4.62100 Alpha virt. eigenvalues -- 4.64410 4.72129 4.81546 4.83284 4.86192 Alpha virt. eigenvalues -- 4.86797 4.89489 4.91038 4.97791 5.01181 Alpha virt. eigenvalues -- 5.01821 5.05403 5.05860 5.11945 5.17464 Alpha virt. eigenvalues -- 5.25778 5.26803 5.33781 5.36081 5.36814 Alpha virt. eigenvalues -- 5.38310 5.47940 5.55285 5.61593 5.62936 Alpha virt. eigenvalues -- 5.75598 5.76125 5.77183 5.77339 5.88721 Alpha virt. eigenvalues -- 5.98110 6.19564 6.27921 6.30534 6.33852 Alpha virt. eigenvalues -- 6.36015 6.37536 6.55918 6.58760 6.76967 Alpha virt. eigenvalues -- 6.82431 6.91827 7.01243 7.06829 7.14026 Alpha virt. eigenvalues -- 7.27862 7.39833 14.43092 16.14534 16.45044 Alpha virt. eigenvalues -- 18.54983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.041349 0.153904 0.153904 -0.009808 -0.001801 -0.001801 2 C 0.153904 5.232121 0.043654 -0.004372 0.004462 0.004462 3 C 0.153904 0.043654 5.232121 0.406112 0.390122 0.390122 4 H -0.009808 -0.004372 0.406112 0.423986 -0.006972 -0.006972 5 H -0.001801 0.004462 0.390122 -0.006972 0.382115 0.005085 6 H -0.001801 0.004462 0.390122 -0.006972 0.005085 0.382115 7 H -0.009808 0.406112 -0.004372 -0.001483 -0.000198 -0.000198 8 H -0.001801 0.390122 0.004462 -0.000198 -0.000109 -0.002688 9 H -0.001801 0.390122 0.004462 -0.000198 -0.002688 -0.000109 10 O 0.116771 -0.030963 -0.030963 0.007658 -0.001889 -0.001889 7 8 9 10 1 C -0.009808 -0.001801 -0.001801 0.116771 2 C 0.406112 0.390122 0.390122 -0.030963 3 C -0.004372 0.004462 0.004462 -0.030963 4 H -0.001483 -0.000198 -0.000198 0.007658 5 H -0.000198 -0.000109 -0.002688 -0.001889 6 H -0.000198 -0.002688 -0.000109 -0.001889 7 H 0.423986 -0.006972 -0.006972 0.007658 8 H -0.006972 0.382115 0.005085 -0.001889 9 H -0.006972 0.005085 0.382115 -0.001889 10 O 0.007658 -0.001889 -0.001889 8.631032 Mulliken atomic charges: 1 1 C 0.560891 2 C -0.589624 3 C -0.589624 4 H 0.192248 5 H 0.231874 6 H 0.231874 7 H 0.192248 8 H 0.231874 9 H 0.231874 10 O -0.693637 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.560891 2 C 0.066373 3 C 0.066373 10 O -0.693637 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 292.1910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.0533 Tot= 4.0533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2051 YY= -23.5485 ZZ= -29.7128 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6170 YY= 2.2737 ZZ= -3.8907 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.1356 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0464 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3335 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.4548 YYYY= -196.3402 ZZZZ= -160.8690 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.0242 XXZZ= -28.1025 YYZZ= -58.8245 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.195571585164D+02 E-N=-6.897560137648D+02 KE= 1.919949652988D+02 Symmetry A1 KE= 1.400450095760D+02 Symmetry A2 KE= 2.070005808160D+00 Symmetry B1 KE= 5.692984911388D+00 Symmetry B2 KE= 4.418696500330D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000488631 0.000000000 2 6 -0.000067915 -0.000049177 0.000000000 3 6 0.000067915 -0.000049177 0.000000000 4 1 -0.000125074 -0.000031550 0.000000000 5 1 -0.000038504 0.000033486 0.000043494 6 1 -0.000038504 0.000033486 -0.000043494 7 1 0.000125074 -0.000031550 0.000000000 8 1 0.000038504 0.000033486 -0.000043494 9 1 0.000038504 0.000033486 0.000043494 10 8 0.000000000 0.000516143 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516143 RMS 0.000137899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000516143 RMS 0.000104405 Search for a local minimum. Step number 1 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00660 0.00660 0.00660 0.07210 0.07210 Eigenvalues --- 0.07456 0.07456 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.25000 0.25000 Eigenvalues --- 0.31551 0.31551 0.34613 0.34613 0.34613 Eigenvalues --- 0.34613 0.35179 0.35179 0.96484 RFO step: Lambda=-8.47373808D-07 EMin= 6.59966675D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063317 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.21D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84973 -0.00011 0.00000 -0.00034 -0.00034 2.84939 R2 2.84973 -0.00011 0.00000 -0.00034 -0.00034 2.84939 R3 2.30081 0.00052 0.00000 0.00053 0.00053 2.30134 R4 2.05384 -0.00012 0.00000 -0.00034 -0.00034 2.05351 R5 2.06307 0.00001 0.00000 0.00004 0.00004 2.06311 R6 2.06307 0.00001 0.00000 0.00004 0.00004 2.06311 R7 2.05384 -0.00012 0.00000 -0.00034 -0.00034 2.05351 R8 2.06307 0.00001 0.00000 0.00004 0.00004 2.06311 R9 2.06307 0.00001 0.00000 0.00004 0.00004 2.06311 A1 2.03848 -0.00015 0.00000 -0.00058 -0.00058 2.03790 A2 2.12235 0.00007 0.00000 0.00029 0.00029 2.12264 A3 2.12235 0.00007 0.00000 0.00029 0.00029 2.12264 A4 1.93151 -0.00006 0.00000 -0.00042 -0.00042 1.93109 A5 1.91890 -0.00006 0.00000 -0.00032 -0.00032 1.91858 A6 1.91890 -0.00006 0.00000 -0.00032 -0.00032 1.91858 A7 1.91586 0.00005 0.00000 0.00023 0.00023 1.91609 A8 1.91586 0.00005 0.00000 0.00023 0.00023 1.91609 A9 1.86156 0.00008 0.00000 0.00064 0.00064 1.86220 A10 1.93151 -0.00006 0.00000 -0.00042 -0.00042 1.93109 A11 1.91890 -0.00006 0.00000 -0.00032 -0.00032 1.91858 A12 1.91890 -0.00006 0.00000 -0.00032 -0.00032 1.91858 A13 1.91586 0.00005 0.00000 0.00023 0.00023 1.91609 A14 1.91586 0.00005 0.00000 0.00023 0.00023 1.91609 A15 1.86156 0.00008 0.00000 0.00064 0.00064 1.86220 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02221 -0.00002 0.00000 -0.00020 -0.00020 -1.02242 D3 1.02221 0.00002 0.00000 0.00020 0.00020 1.02242 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.11938 -0.00002 0.00000 -0.00020 -0.00020 2.11918 D6 -2.11938 0.00002 0.00000 0.00020 0.00020 -2.11918 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02221 -0.00002 0.00000 -0.00020 -0.00020 -1.02242 D9 1.02221 0.00002 0.00000 0.00020 0.00020 1.02242 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11938 -0.00002 0.00000 -0.00020 -0.00020 2.11918 D12 -2.11938 0.00002 0.00000 0.00020 0.00020 -2.11918 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.001494 0.001800 YES RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-4.236784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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) 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.000000 0.000000 0.179970 2 C 2 1.925 1.100 0.000000 1.284006 -0.610527 3 C 3 1.925 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 read-write file. 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) (B1) (A2) (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 6 cycles Convg = 0.4392D-08 -V/T = 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000127975 0.000000000 2 6 -0.000033808 -0.000009301 0.000000000 3 6 0.000033808 -0.000009301 0.000000000 4 1 0.000006763 -0.000004908 0.000000000 5 1 -0.000010352 0.000015066 -0.000000405 6 1 -0.000010352 0.000015066 0.000000405 7 1 -0.000006763 -0.000004908 0.000000000 8 1 0.000010352 0.000015066 0.000000405 9 1 0.000010352 0.000015066 -0.000000405 10 8 0.000000000 0.000096132 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127975 RMS 0.000031387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000096132 RMS 0.000019155 Search for a local minimum. Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.53D-07 DEPred=-4.24D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.84D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00660 0.00660 0.00660 0.07215 0.07215 Eigenvalues --- 0.07459 0.07509 0.14219 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16621 0.25000 0.26237 Eigenvalues --- 0.31551 0.32229 0.34585 0.34613 0.34613 Eigenvalues --- 0.34613 0.35179 0.36164 0.87676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.00071435D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07525 -0.07525 Iteration 1 RMS(Cart)= 0.00009055 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.63D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84939 0.00001 -0.00003 0.00004 0.00002 2.84941 R2 2.84939 0.00001 -0.00003 0.00004 0.00002 2.84941 R3 2.30134 0.00010 0.00004 0.00009 0.00013 2.30147 R4 2.05351 0.00000 -0.00003 0.00002 -0.00001 2.05350 R5 2.06311 -0.00001 0.00000 -0.00003 -0.00003 2.06308 R6 2.06311 -0.00001 0.00000 -0.00003 -0.00003 2.06308 R7 2.05351 0.00000 -0.00003 0.00002 -0.00001 2.05350 R8 2.06311 -0.00001 0.00000 -0.00003 -0.00003 2.06308 R9 2.06311 -0.00001 0.00000 -0.00003 -0.00003 2.06308 A1 2.03790 0.00002 -0.00004 0.00010 0.00006 2.03796 A2 2.12264 -0.00001 0.00002 -0.00005 -0.00003 2.12261 A3 2.12264 -0.00001 0.00002 -0.00005 -0.00003 2.12261 A4 1.93109 0.00002 -0.00003 0.00014 0.00011 1.93120 A5 1.91858 -0.00002 -0.00002 -0.00012 -0.00015 1.91843 A6 1.91858 -0.00002 -0.00002 -0.00012 -0.00015 1.91843 A7 1.91609 0.00000 0.00002 0.00001 0.00002 1.91611 A8 1.91609 0.00000 0.00002 0.00001 0.00002 1.91611 A9 1.86220 0.00002 0.00005 0.00009 0.00014 1.86234 A10 1.93109 0.00002 -0.00003 0.00014 0.00011 1.93120 A11 1.91858 -0.00002 -0.00002 -0.00012 -0.00015 1.91843 A12 1.91858 -0.00002 -0.00002 -0.00012 -0.00015 1.91843 A13 1.91609 0.00000 0.00002 0.00001 0.00002 1.91611 A14 1.91609 0.00000 0.00002 0.00001 0.00002 1.91611 A15 1.86220 0.00002 0.00005 0.00009 0.00014 1.86234 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02242 0.00000 -0.00002 0.00002 0.00000 -1.02241 D3 1.02242 0.00000 0.00002 -0.00002 0.00000 1.02241 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.11918 0.00000 -0.00002 0.00002 0.00000 2.11918 D6 -2.11918 0.00000 0.00002 -0.00002 0.00000 -2.11918 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02242 0.00000 -0.00002 0.00002 0.00000 -1.02241 D9 1.02242 0.00000 0.00002 -0.00002 0.00000 1.02241 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11918 0.00000 -0.00002 0.00002 0.00000 2.11918 D12 -2.11918 0.00000 0.00002 -0.00002 0.00000 -2.11918 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000180 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.803293D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5078 -DE/DX = 0.0 ! ! R3 R(1,10) 1.2178 -DE/DX = 0.0001 ! ! R4 R(2,7) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0918 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0867 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0918 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.763 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.6185 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.6185 -DE/DX = 0.0 ! ! A4 A(1,2,7) 110.6434 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.9266 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.9266 -DE/DX = 0.0 ! ! A7 A(7,2,8) 109.7839 -DE/DX = 0.0 ! ! A8 A(7,2,9) 109.7839 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.6964 -DE/DX = 0.0 ! ! A10 A(1,3,4) 110.6434 -DE/DX = 0.0 ! ! A11 A(1,3,5) 109.9266 -DE/DX = 0.0 ! ! A12 A(1,3,6) 109.9266 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.7839 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.7839 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.6964 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -58.5801 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) 58.5801 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) 121.4199 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -121.4199 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,3,5) -58.5801 -DE/DX = 0.0 ! ! D9 D(2,1,3,6) 58.5801 -DE/DX = 0.0 ! ! D10 D(10,1,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(10,1,3,5) 121.4199 -DE/DX = 0.0 ! ! D12 D(10,1,3,6) -121.4199 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 ********************************************************************** 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 -- 3.46781 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 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043161 0.153058 0.153058 -0.009653 -0.001711 -0.001711 2 C 0.153058 5.232557 0.043779 -0.004394 0.004500 0.004500 3 C 0.153058 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 8.631295 Mulliken atomic charges: 1 1 C 0.560504 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 -0.693803 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.560504 2 C 0.066650 3 C 0.066650 10 O -0.693803 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=-6.897629223047D+02 KE= 1.919949503136D+02 Symmetry A1 KE= 1.400444621751D+02 Symmetry A2 KE= 2.070115877506D+00 Symmetry B1 KE= 5.692705448760D+00 Symmetry B2 KE= 4.418766681221D+01 1\1\GINC-CND34\FOpt\RB3LYP\Aug-CC-pVTZ\C3H6O1\POBMABEJ\18-Jan-2012\0\\ #b3lyp/aug-cc-pVTZ opt SCRF=(IEFPCM,solvent=acetonitrile) SCF(maxCyc=2 00,conver=8) 5D 7F gfinput\\Zn12S12 K testing with B3LYP/SBKJ(d) and 6 -311+G*\\0,1\C,0.,0.1800103445,0.\C,-1.284006483,-0.6104865863,0.\C,1. 284006483,-0.6104865863,0.\H,2.1433631046,0.0546129472,0.\H,1.32034765 51,-1.2611941235,0.8758891405\H,1.3203476551,-1.2611941235,-0.87588914 05\H,-2.1433631046,0.0546129472,0.\H,-1.3203476551,-1.2611941235,-0.87 58891405\H,-1.3203476551,-1.2611941235,0.8758891405\O,0.,1.3978274277, 0.\\Version=IA64L-G09RevB.01\State=1-A1\HF=-193.2431027\RMSD=4.392e-09 \RMSF=3.139e-05\Dipole=0.,-1.5955128,0.\Quadrupole=1.6883017,-2.894160 6,1.2058589,0.,0.,0.\PG=C02V [C2(C1O1),SGV(C2H2),X(H4)]\\@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 17:37:57 2012.