Entering Gaussian System, Link 0=g09 Input=azetona-b3lyp-acct-etanol.com Output=azetona-b3lyp-acct-etanol.log Initial command: /usr/local//g09l/l1.exe /scratch/pobmabej/GAUSS_25575.arina/Gau-17295.inp -scrdir=/scratch/pobmabej/GAUSS_25575.arina/ Entering Link 1 = /usr/local//g09l/l1.exe PID= 17296. 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-etanol ---------------------------------------------------------------------- #b3lyp/aug-cc-pVTZ opt SCRF=(IEFPCM,solvent=ethanol) SCF(maxCyc=200,co nver=8) 5D 7F gfinput pop=full ---------------------------------------------------------------------- 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=4,74=-5/1,2,3; 4//1; 5/5=2,6=8,7=200,38=5,53=4/2; 6/7=3,28=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=4,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=8,7=200,38=5,53=4/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=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. 0.18334 C 0. 1.27902 -0.61228 C 0. -1.27902 -0.61228 H 0. -2.14489 0.04412 H -0.87514 -1.30593 -1.26418 H 0.87514 -1.30593 -1.26418 H 0. 2.14489 0.04412 H 0.87514 1.30593 -1.26418 H -0.87514 1.30593 -1.26418 O 0. 0. 1.40197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5063 estimate D2E/DX2 ! ! R2 R(1,3) 1.5063 estimate D2E/DX2 ! ! R3 R(1,10) 1.2186 estimate D2E/DX2 ! ! R4 R(2,7) 1.0865 estimate D2E/DX2 ! ! R5 R(2,8) 1.0916 estimate D2E/DX2 ! ! R6 R(2,9) 1.0916 estimate D2E/DX2 ! ! R7 R(3,4) 1.0865 estimate D2E/DX2 ! ! R8 R(3,5) 1.0916 estimate D2E/DX2 ! ! R9 R(3,6) 1.0916 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2324 estimate D2E/DX2 ! ! A2 A(2,1,10) 121.8838 estimate D2E/DX2 ! ! A3 A(3,1,10) 121.8838 estimate D2E/DX2 ! ! A4 A(1,2,7) 110.9514 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.656 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.656 estimate D2E/DX2 ! ! A7 A(7,2,8) 109.946 estimate D2E/DX2 ! ! A8 A(7,2,9) 109.946 estimate D2E/DX2 ! ! A9 A(8,2,9) 106.5875 estimate D2E/DX2 ! ! A10 A(1,3,4) 110.9514 estimate D2E/DX2 ! ! A11 A(1,3,5) 109.656 estimate D2E/DX2 ! ! A12 A(1,3,6) 109.656 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.946 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.946 estimate D2E/DX2 ! ! A15 A(5,3,6) 106.5875 estimate D2E/DX2 ! ! D1 D(3,1,2,7) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,8) -58.3552 estimate D2E/DX2 ! ! D3 D(3,1,2,9) 58.3552 estimate D2E/DX2 ! ! D4 D(10,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(10,1,2,8) 121.6448 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -121.6448 estimate D2E/DX2 ! ! D7 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,3,5) -58.3552 estimate D2E/DX2 ! ! D9 D(2,1,3,6) 58.3552 estimate D2E/DX2 ! ! D10 D(10,1,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(10,1,3,5) 121.6448 estimate D2E/DX2 ! ! D12 D(10,1,3,6) -121.6448 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 0.000000 0.183344 2 6 0 0.000000 1.279023 -0.612276 3 6 0 0.000000 -1.279023 -0.612276 4 1 0 0.000000 -2.144890 0.044116 5 1 0 -0.875143 -1.305929 -1.264181 6 1 0 0.875143 -1.305929 -1.264181 7 1 0 0.000000 2.144890 0.044116 8 1 0 0.875143 1.305929 -1.264181 9 1 0 -0.875143 1.305929 -1.264181 10 8 0 0.000000 0.000000 1.401968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506290 0.000000 3 C 1.506290 2.558046 0.000000 4 H 2.149404 3.486263 1.086543 0.000000 5 H 2.136973 2.805857 1.091595 1.783640 0.000000 6 H 2.136973 2.805857 1.091595 1.783640 1.750286 7 H 2.149404 1.086543 3.486263 4.289780 3.792844 8 H 2.136973 1.091595 2.805857 3.792844 3.144090 9 H 2.136973 1.091595 2.805857 3.792844 2.611858 10 O 1.218624 2.386017 2.386017 2.538566 3.095105 6 7 8 9 10 6 H 0.000000 7 H 3.792844 0.000000 8 H 2.611858 1.783640 0.000000 9 H 3.144090 1.783640 1.750286 0.000000 10 O 3.095105 2.538566 3.095105 3.095105 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 0.183344 2 6 0 0.000000 1.279023 -0.612276 3 6 0 0.000000 -1.279023 -0.612276 4 1 0 0.000000 -2.144890 0.044116 5 1 0 -0.875143 -1.305929 -1.264181 6 1 0 0.875143 -1.305929 -1.264181 7 1 0 0.000000 2.144890 0.044116 8 1 0 0.875143 1.305929 -1.264181 9 1 0 -0.875143 1.305929 -1.264181 10 8 0 0.000000 0.000000 1.401968 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1166166 8.6393476 4.9412409 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 119.6216708365 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.000000 0.000000 0.183344 2 C 2 1.925 1.100 0.000000 1.279023 -0.612276 3 C 3 1.925 1.100 0.000000 -1.279023 -0.612276 4 H 4 1.443 1.100 0.000000 -2.144890 0.044116 5 H 5 1.443 1.100 -0.875143 -1.305929 -1.264181 6 H 6 1.443 1.100 0.875143 -1.305929 -1.264181 7 H 7 1.443 1.100 0.000000 2.144890 0.044116 8 H 8 1.443 1.100 0.875143 1.305929 -1.264181 9 H 9 1.443 1.100 -0.875143 1.305929 -1.264181 10 O 10 1.750 1.100 0.000000 0.000000 1.401968 ------------------------------------------------------------------------------ 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) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (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) (A1) (B1) (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) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (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) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (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 = 0.01088 SCF Done: E(RB3LYP) = -193.242928347 A.U. after 10 cycles Convg = 0.7195D-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) (A1) (B2) (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) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (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) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (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 -- -19.12888 -10.27465 -10.17594 -10.17592 -1.05244 Alpha occ. eigenvalues -- -0.77647 -0.71381 -0.53982 -0.46667 -0.46521 Alpha occ. eigenvalues -- -0.46296 -0.40351 -0.40279 -0.38442 -0.36190 Alpha occ. eigenvalues -- -0.26497 Alpha virt. eigenvalues -- -0.03050 -0.01023 0.01167 0.02016 0.02304 Alpha virt. eigenvalues -- 0.03848 0.03862 0.04519 0.06357 0.07088 Alpha virt. eigenvalues -- 0.08137 0.08405 0.08997 0.09197 0.10399 Alpha virt. eigenvalues -- 0.10423 0.10736 0.11225 0.12066 0.13389 Alpha virt. eigenvalues -- 0.14584 0.14850 0.16339 0.17508 0.18404 Alpha virt. eigenvalues -- 0.20238 0.20528 0.20613 0.23593 0.24986 Alpha virt. eigenvalues -- 0.25362 0.26214 0.27570 0.27876 0.28003 Alpha virt. eigenvalues -- 0.28245 0.29202 0.29269 0.30028 0.31378 Alpha virt. eigenvalues -- 0.31882 0.32701 0.33255 0.33465 0.33523 Alpha virt. eigenvalues -- 0.34228 0.34885 0.35407 0.36268 0.36795 Alpha virt. eigenvalues -- 0.40083 0.40603 0.40745 0.41521 0.42940 Alpha virt. eigenvalues -- 0.43998 0.45005 0.46303 0.46859 0.49527 Alpha virt. eigenvalues -- 0.50136 0.51653 0.52641 0.53562 0.53648 Alpha virt. eigenvalues -- 0.53839 0.61174 0.61839 0.63003 0.64164 Alpha virt. eigenvalues -- 0.64377 0.66582 0.67283 0.67370 0.69656 Alpha virt. eigenvalues -- 0.69716 0.71441 0.72586 0.73984 0.74700 Alpha virt. eigenvalues -- 0.75394 0.76104 0.76564 0.77050 0.77750 Alpha virt. eigenvalues -- 0.79771 0.80232 0.81357 0.82105 0.85669 Alpha virt. eigenvalues -- 0.86395 0.86483 0.87419 0.89177 0.89459 Alpha virt. eigenvalues -- 0.92746 0.92754 0.92794 0.95273 0.95864 Alpha virt. eigenvalues -- 0.97203 0.98377 0.98649 1.00704 1.01952 Alpha virt. eigenvalues -- 1.03633 1.04411 1.07802 1.09264 1.10164 Alpha virt. eigenvalues -- 1.10255 1.12046 1.12125 1.13393 1.13634 Alpha virt. eigenvalues -- 1.16031 1.16120 1.19154 1.20481 1.24225 Alpha virt. eigenvalues -- 1.25367 1.27859 1.30516 1.31649 1.31783 Alpha virt. eigenvalues -- 1.33028 1.34893 1.35646 1.36169 1.39228 Alpha virt. eigenvalues -- 1.40275 1.41395 1.41498 1.44432 1.46882 Alpha virt. eigenvalues -- 1.47473 1.48548 1.49199 1.51599 1.52441 Alpha virt. eigenvalues -- 1.55816 1.57786 1.58098 1.58115 1.59312 Alpha virt. eigenvalues -- 1.63084 1.63619 1.65861 1.67324 1.67501 Alpha virt. eigenvalues -- 1.72981 1.73266 1.75369 1.77001 1.77193 Alpha virt. eigenvalues -- 1.80059 1.83035 1.87116 1.87655 1.94531 Alpha virt. eigenvalues -- 1.97317 1.98697 1.98728 1.99305 2.01120 Alpha virt. eigenvalues -- 2.01292 2.03874 2.07398 2.09695 2.11842 Alpha virt. eigenvalues -- 2.15273 2.17574 2.23682 2.24473 2.27375 Alpha virt. eigenvalues -- 2.35086 2.38286 2.38338 2.40080 2.42095 Alpha virt. eigenvalues -- 2.50241 2.51201 2.56424 2.65581 2.67905 Alpha virt. eigenvalues -- 2.72575 2.81477 2.82701 2.83428 2.86172 Alpha virt. eigenvalues -- 2.99139 3.04285 3.06864 3.08192 3.10256 Alpha virt. eigenvalues -- 3.12474 3.13952 3.15434 3.19095 3.22491 Alpha virt. eigenvalues -- 3.27601 3.28343 3.29275 3.30067 3.34791 Alpha virt. eigenvalues -- 3.36155 3.37776 3.38088 3.39101 3.46510 Alpha virt. eigenvalues -- 3.46798 3.52775 3.55112 3.56967 3.58116 Alpha virt. eigenvalues -- 3.61464 3.63333 3.63784 3.63948 3.66532 Alpha virt. eigenvalues -- 3.71325 3.72359 3.74680 3.75748 3.80686 Alpha virt. eigenvalues -- 3.81502 3.82431 3.84421 3.85204 3.86109 Alpha virt. eigenvalues -- 3.89923 3.94443 3.96689 4.03086 4.05530 Alpha virt. eigenvalues -- 4.10511 4.12499 4.13999 4.14509 4.19607 Alpha virt. eigenvalues -- 4.21151 4.30417 4.30471 4.31763 4.34963 Alpha virt. eigenvalues -- 4.41309 4.43597 4.45032 4.47830 4.49405 Alpha virt. eigenvalues -- 4.49788 4.50809 4.54374 4.59469 4.62219 Alpha virt. eigenvalues -- 4.64497 4.72565 4.81561 4.82491 4.85565 Alpha virt. eigenvalues -- 4.87465 4.90189 4.91133 4.97780 5.00974 Alpha virt. eigenvalues -- 5.01812 5.05304 5.05979 5.12174 5.17955 Alpha virt. eigenvalues -- 5.26270 5.27227 5.34179 5.36672 5.36957 Alpha virt. eigenvalues -- 5.38525 5.48505 5.54736 5.62216 5.63398 Alpha virt. eigenvalues -- 5.75508 5.77010 5.77104 5.77430 5.88819 Alpha virt. eigenvalues -- 5.98313 6.19518 6.27829 6.30685 6.33617 Alpha virt. eigenvalues -- 6.35819 6.37755 6.55903 6.58727 6.77278 Alpha virt. eigenvalues -- 6.82545 6.91706 7.01636 7.06702 7.14027 Alpha virt. eigenvalues -- 7.27689 7.39784 14.41026 16.17091 16.46768 Alpha virt. eigenvalues -- 18.58151 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -19.12888 -10.27465 -10.17594 -10.17592 -1.05244 1 1 C 1S 0.00042 0.97732 -0.00176 0.00000 -0.11318 2 2S 0.00372 0.01502 0.00211 0.00000 0.24050 3 3S 0.00186 0.05663 0.00144 0.00000 0.06316 4 4S -0.01142 -0.01068 0.06404 0.00000 0.07306 5 5S -0.00765 -0.02836 0.01130 0.00000 -0.07987 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00017 0.00000 8 6PZ 0.00040 0.00062 -0.00033 0.00000 0.10372 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00488 0.00000 11 7PZ 0.00490 0.01266 0.00061 0.00000 0.07406 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 -0.03067 0.00000 14 8PZ -0.00695 -0.02558 -0.02019 0.00000 -0.06006 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00465 0.00000 17 9PZ -0.00067 -0.00037 0.00053 0.00000 -0.00097 18 10D 0 0.00066 0.00243 -0.00033 0.00000 0.01688 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 -0.00018 0.00000 21 10D+2 0.00005 -0.00127 -0.00028 0.00000 -0.00192 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00242 0.00267 0.00520 0.00000 0.00107 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 -0.00051 0.00000 26 11D+2 0.00053 0.00566 0.00462 0.00000 -0.01332 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.00886 -0.02522 -0.00555 0.00000 -0.02803 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.01099 0.00000 31 12D+2 -0.00226 -0.00755 -0.00494 0.00000 -0.00174 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 -0.00043 0.00182 -0.00014 0.00000 0.00822 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 -0.00017 0.00000 36 13F+2 -0.00025 0.00020 -0.00060 0.00000 0.00385 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 0.00039 0.00000 40 14F 0 -0.00415 -0.01270 -0.00750 0.00000 -0.00936 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00017 0.00000 43 14F+2 -0.00226 -0.00451 -0.01046 0.00000 -0.00120 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 0.00064 0.00000 47 2 C 1S 0.00012 0.00151 0.69138 0.69086 -0.01729 48 2S 0.00080 0.00155 0.01379 0.00959 0.03647 49 3S 0.00019 0.00085 0.04096 0.03775 0.01094 50 4S -0.00129 0.00941 -0.08782 0.02987 -0.01425 51 5S 0.00206 0.00732 -0.01031 -0.00788 0.01611 52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 6PY 0.00007 -0.00007 0.00008 -0.00011 -0.00976 54 6PZ -0.00001 0.00014 -0.00015 0.00008 0.01036 55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 7PY -0.00253 -0.00869 -0.00555 0.00372 -0.00205 57 7PZ 0.00132 0.00214 0.00201 -0.00372 0.00874 58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 8PY 0.00054 0.00484 0.01003 -0.01643 0.02521 60 8PZ -0.00089 -0.00115 -0.01413 -0.00101 -0.00439 61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 9PY -0.00027 -0.00128 0.00137 0.00064 -0.00312 63 9PZ 0.00065 0.00224 -0.00141 -0.00130 0.00478 64 10D 0 0.00010 -0.00006 0.00010 0.00010 0.00076 65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 66 10D-1 -0.00016 -0.00053 0.00040 0.00047 -0.00121 67 10D+2 -0.00009 -0.00043 -0.00007 0.00029 -0.00042 68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 11D 0 -0.00186 0.00028 -0.00025 0.00009 -0.00019 70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 71 11D-1 -0.00102 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0.00000 0.00000 307 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 308 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 309 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 310 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 311 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 312 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 313 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 314 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 315 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 316 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 317 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 318 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 319 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 320 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 321 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 322 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 301 302 303 304 305 301 11D-1 0.00119 302 11D+2 0.00000 0.00004 303 11D-2 0.00000 0.00000 0.00000 304 12D 0 0.00000 0.00000 0.00000 0.00059 305 12D+1 0.00000 0.00000 0.00000 0.00000 0.00029 306 12D-1 0.00049 0.00000 0.00000 0.00000 0.00000 307 12D+2 0.00000 0.00002 0.00000 0.00000 0.00000 308 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 309 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 310 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 311 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 312 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 313 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 314 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 315 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 316 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 317 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 318 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 319 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 320 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 321 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 322 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 306 307 308 309 310 306 12D-1 0.00059 307 12D+2 0.00000 0.00004 308 12D-2 0.00000 0.00000 0.00000 309 13F 0 0.00000 0.00000 0.00000 0.00006 310 13F+1 0.00000 0.00000 0.00000 0.00000 0.00005 311 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 312 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 313 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 314 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 315 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 316 14F 0 0.00000 0.00000 0.00000 0.00003 0.00000 317 14F+1 0.00000 0.00000 0.00000 0.00000 0.00002 318 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 319 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 320 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 321 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 322 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 311 312 313 314 315 311 13F-1 0.00005 312 13F+2 0.00000 0.00000 313 13F-2 0.00000 0.00000 0.00000 314 13F+3 0.00000 0.00000 0.00000 0.00000 315 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 316 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 317 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 318 14F-1 0.00003 0.00000 0.00000 0.00000 0.00000 319 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 320 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 321 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 322 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 316 317 318 319 320 316 14F 0 0.00007 317 14F+1 0.00000 0.00002 318 14F-1 0.00000 0.00000 0.00005 319 14F+2 0.00000 0.00000 0.00000 0.00002 320 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 321 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 322 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 321 322 321 14F+3 0.00000 322 14F-3 0.00000 0.00000 Gross orbital populations: 1 1 1 C 1S 1.96266 2 2S 0.79372 3 3S 0.20210 4 4S 0.31300 5 5S 0.00425 6 6PX 0.17890 7 6PY 0.31823 8 6PZ 0.32910 9 7PX 0.33469 10 7PY 0.49890 11 7PZ 0.40440 12 8PX 0.08209 13 8PY 0.00037 14 8PZ -0.11215 15 9PX -0.00229 16 9PY -0.01542 17 9PZ -0.01297 18 10D 0 0.01187 19 10D+1 0.00726 20 10D-1 0.01830 21 10D+2 0.00244 22 10D-2 0.00153 23 11D 0 0.00995 24 11D+1 0.03515 25 11D-1 0.07076 26 11D+2 0.00571 27 11D-2 0.01572 28 12D 0 -0.02774 29 12D+1 -0.00748 30 12D-1 0.00507 31 12D+2 0.00084 32 12D-2 0.00513 33 13F 0 0.00299 34 13F+1 0.00316 35 13F-1 0.00644 36 13F+2 0.00119 37 13F-2 0.00088 38 13F+3 0.00065 39 13F-3 0.00094 40 14F 0 -0.00455 41 14F+1 0.00172 42 14F-1 -0.00188 43 14F+2 -0.00420 44 14F-2 0.00092 45 14F+3 -0.00130 46 14F-3 -0.00332 47 2 C 1S 1.96241 48 2S 0.79996 49 3S 0.19188 50 4S 0.34407 51 5S -0.01111 52 6PX 0.30150 53 6PY 0.29446 54 6PZ 0.30614 55 7PX 0.51961 56 7PY 0.49180 57 7PZ 0.51582 58 8PX 0.30131 59 8PY 0.18068 60 8PZ 0.26862 61 9PX 0.00855 62 9PY 0.00791 63 9PZ 0.01044 64 10D 0 0.00046 65 10D+1 0.00411 66 10D-1 0.00437 67 10D+2 0.00435 68 10D-2 0.00034 69 11D 0 0.00596 70 11D+1 0.01396 71 11D-1 0.01282 72 11D+2 0.01106 73 11D-2 0.00355 74 12D 0 0.00890 75 12D+1 0.01810 76 12D-1 -0.00489 77 12D+2 0.00365 78 12D-2 0.00602 79 13F 0 0.00034 80 13F+1 0.00004 81 13F-1 0.00077 82 13F+2 0.00150 83 13F-2 0.00032 84 13F+3 0.00013 85 13F-3 0.00044 86 14F 0 0.00019 87 14F+1 -0.00034 88 14F-1 -0.00110 89 14F+2 0.00322 90 14F-2 0.00121 91 14F+3 -0.00009 92 14F-3 -0.00261 93 3 C 1S 1.96241 94 2S 0.79996 95 3S 0.19188 96 4S 0.34407 97 5S -0.01111 98 6PX 0.30150 99 6PY 0.29446 100 6PZ 0.30614 101 7PX 0.51961 102 7PY 0.49180 103 7PZ 0.51582 104 8PX 0.30131 105 8PY 0.18068 106 8PZ 0.26862 107 9PX 0.00855 108 9PY 0.00791 109 9PZ 0.01044 110 10D 0 0.00046 111 10D+1 0.00411 112 10D-1 0.00437 113 10D+2 0.00435 114 10D-2 0.00034 115 11D 0 0.00596 116 11D+1 0.01396 117 11D-1 0.01282 118 11D+2 0.01106 119 11D-2 0.00355 120 12D 0 0.00890 121 12D+1 0.01810 122 12D-1 -0.00489 123 12D+2 0.00365 124 12D-2 0.00602 125 13F 0 0.00034 126 13F+1 0.00004 127 13F-1 0.00077 128 13F+2 0.00150 129 13F-2 0.00032 130 13F+3 0.00013 131 13F-3 0.00044 132 14F 0 0.00019 133 14F+1 -0.00034 134 14F-1 -0.00110 135 14F+2 0.00322 136 14F-2 0.00121 137 14F+3 -0.00009 138 14F-3 -0.00261 139 4 H 1S 0.27930 140 2S 0.44392 141 3S 0.03948 142 4S -0.00139 143 5PX 0.00117 144 5PY 0.00496 145 5PZ 0.00318 146 6PX 0.00910 147 6PY 0.01319 148 6PZ 0.00425 149 7PX 0.00032 150 7PY 0.00986 151 7PZ -0.00334 152 8D 0 0.00074 153 8D+1 0.00033 154 8D-1 0.00053 155 8D+2 0.00061 156 8D-2 0.00052 157 9D 0 0.00135 158 9D+1 0.00088 159 9D-1 -0.00151 160 9D+2 0.00030 161 9D-2 0.00028 162 5 H 1S 0.27562 163 2S 0.43750 164 3S 0.01134 165 4S -0.00080 166 5PX 0.00484 167 5PY 0.00116 168 5PZ 0.00335 169 6PX 0.00452 170 6PY 0.01281 171 6PZ 0.00948 172 7PX 0.00317 173 7PY -0.00169 174 7PZ 0.00242 175 8D 0 0.00060 176 8D+1 0.00054 177 8D-1 0.00052 178 8D+2 0.00046 179 8D-2 0.00062 180 9D 0 0.00069 181 9D+1 -0.00179 182 9D-1 0.00244 183 9D+2 -0.00045 184 9D-2 0.00057 185 6 H 1S 0.27562 186 2S 0.43750 187 3S 0.01134 188 4S -0.00080 189 5PX 0.00484 190 5PY 0.00116 191 5PZ 0.00335 192 6PX 0.00452 193 6PY 0.01281 194 6PZ 0.00948 195 7PX 0.00317 196 7PY -0.00169 197 7PZ 0.00242 198 8D 0 0.00060 199 8D+1 0.00054 200 8D-1 0.00052 201 8D+2 0.00046 202 8D-2 0.00062 203 9D 0 0.00069 204 9D+1 -0.00179 205 9D-1 0.00244 206 9D+2 -0.00045 207 9D-2 0.00057 208 7 H 1S 0.27930 209 2S 0.44392 210 3S 0.03948 211 4S -0.00139 212 5PX 0.00117 213 5PY 0.00496 214 5PZ 0.00318 215 6PX 0.00910 216 6PY 0.01319 217 6PZ 0.00425 218 7PX 0.00032 219 7PY 0.00986 220 7PZ -0.00334 221 8D 0 0.00074 222 8D+1 0.00033 223 8D-1 0.00053 224 8D+2 0.00061 225 8D-2 0.00052 226 9D 0 0.00135 227 9D+1 0.00088 228 9D-1 -0.00151 229 9D+2 0.00030 230 9D-2 0.00028 231 8 H 1S 0.27562 232 2S 0.43750 233 3S 0.01134 234 4S -0.00080 235 5PX 0.00484 236 5PY 0.00116 237 5PZ 0.00335 238 6PX 0.00452 239 6PY 0.01281 240 6PZ 0.00948 241 7PX 0.00317 242 7PY -0.00169 243 7PZ 0.00242 244 8D 0 0.00060 245 8D+1 0.00054 246 8D-1 0.00052 247 8D+2 0.00046 248 8D-2 0.00062 249 9D 0 0.00069 250 9D+1 -0.00179 251 9D-1 0.00244 252 9D+2 -0.00045 253 9D-2 0.00057 254 9 H 1S 0.27562 255 2S 0.43750 256 3S 0.01134 257 4S -0.00080 258 5PX 0.00484 259 5PY 0.00116 260 5PZ 0.00335 261 6PX 0.00452 262 6PY 0.01281 263 6PZ 0.00948 264 7PX 0.00317 265 7PY -0.00169 266 7PZ 0.00242 267 8D 0 0.00060 268 8D+1 0.00054 269 8D-1 0.00052 270 8D+2 0.00046 271 8D-2 0.00062 272 9D 0 0.00069 273 9D+1 -0.00179 274 9D-1 0.00244 275 9D+2 -0.00045 276 9D-2 0.00057 277 10 O 1S 1.95641 278 2S 0.98251 279 3S 0.25705 280 4S 0.69537 281 5S 0.11993 282 6PX 0.36138 283 6PY 0.52356 284 6PZ 0.41467 285 7PX 0.58888 286 7PY 0.79214 287 7PZ 0.65798 288 8PX 0.40864 289 8PY 0.52180 290 8PZ 0.25528 291 9PX 0.03346 292 9PY 0.06266 293 9PZ 0.00215 294 10D 0 0.00212 295 10D+1 0.00090 296 10D-1 0.00065 297 10D+2 0.00001 298 10D-2 0.00000 299 11D 0 0.00935 300 11D+1 0.00955 301 11D-1 0.00927 302 11D+2 0.00022 303 11D-2 0.00004 304 12D 0 0.00053 305 12D+1 0.00763 306 12D-1 0.01260 307 12D+2 0.00088 308 12D-2 0.00003 309 13F 0 0.00072 310 13F+1 0.00060 311 13F-1 0.00060 312 13F+2 0.00001 313 13F-2 0.00000 314 13F+3 0.00000 315 13F-3 0.00001 316 14F 0 -0.00088 317 14F+1 0.00118 318 14F-1 0.00258 319 14F+2 0.00025 320 14F-2 0.00004 321 14F+3 0.00001 322 14F-3 0.00006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049542 0.148476 0.148476 -0.011215 -0.000396 -0.000396 2 C 0.148476 5.236947 0.045008 -0.004170 0.004683 0.004683 3 C 0.148476 0.045008 5.236947 0.406802 0.389534 0.389534 4 H -0.011215 -0.004170 0.406802 0.424849 -0.007406 -0.007406 5 H -0.000396 0.004683 0.389534 -0.007406 0.381326 0.005480 6 H -0.000396 0.004683 0.389534 -0.007406 0.005480 0.381326 7 H -0.011215 0.406802 -0.004170 -0.001537 -0.000121 -0.000121 8 H -0.000396 0.389534 0.004683 -0.000121 -0.000193 -0.002766 9 H -0.000396 0.389534 0.004683 -0.000121 -0.002766 -0.000193 10 O 0.115272 -0.030662 -0.030662 0.008354 -0.002218 -0.002218 7 8 9 10 1 C -0.011215 -0.000396 -0.000396 0.115272 2 C 0.406802 0.389534 0.389534 -0.030662 3 C -0.004170 0.004683 0.004683 -0.030662 4 H -0.001537 -0.000121 -0.000121 0.008354 5 H -0.000121 -0.000193 -0.002766 -0.002218 6 H -0.000121 -0.002766 -0.000193 -0.002218 7 H 0.424849 -0.007406 -0.007406 0.008354 8 H -0.007406 0.381326 0.005480 -0.002218 9 H -0.007406 0.005480 0.381326 -0.002218 10 O 0.008354 -0.002218 -0.002218 8.631048 Mulliken atomic charges: 1 1 C 0.562249 2 C -0.590835 3 C -0.590835 4 H 0.191972 5 H 0.232077 6 H 0.232077 7 H 0.191972 8 H 0.232077 9 H 0.232077 10 O -0.692831 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.562249 2 C 0.065291 3 C 0.065291 10 O -0.692831 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 291.6727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.0564 Tot= 4.0564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2074 YY= -23.5774 ZZ= -29.7320 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6315 YY= 2.2615 ZZ= -3.8931 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.1777 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0375 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4129 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.4405 YYYY= -194.6230 ZZZZ= -161.6838 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.8465 XXZZ= -28.2214 YYZZ= -58.8623 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.196216708365D+02 E-N=-6.898846887831D+02 KE= 1.919987494482D+02 Symmetry A1 KE= 1.400416452574D+02 Symmetry A2 KE= 2.073213217629D+00 Symmetry B1 KE= 5.690149899835D+00 Symmetry B2 KE= 4.419374107335D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.128881 29.021912 2 (A1)--O -10.274648 15.919656 3 (A1)--O -10.175938 15.918930 4 (B2)--O -10.175916 15.914209 5 (A1)--O -1.052440 2.692594 6 (A1)--O -0.776469 1.510982 7 (B2)--O -0.713814 1.372193 8 (A1)--O -0.539824 1.788790 9 (B2)--O -0.466670 1.344130 10 (B1)--O -0.465210 1.068543 11 (A1)--O -0.462964 1.666024 12 (A1)--O -0.403515 1.501935 13 (A2)--O -0.402792 1.036607 14 (B2)--O -0.384417 1.207361 15 (B1)--O -0.361901 1.776532 16 (B2)--O -0.264972 2.258978 17 (B1)--V -0.030497 1.700609 18 (A1)--V -0.010225 0.222692 19 (B2)--V 0.011666 0.147479 20 (A1)--V 0.020158 0.139199 21 (B1)--V 0.023042 0.210019 22 (A1)--V 0.038478 0.183794 23 (B2)--V 0.038623 0.121318 24 (A2)--V 0.045185 0.104445 25 (A1)--V 0.063565 0.171874 26 (B1)--V 0.070879 0.199146 27 (A1)--V 0.081371 0.342278 28 (B2)--V 0.084053 0.291570 29 (A1)--V 0.089971 0.296376 30 (B2)--V 0.091974 0.186001 31 (A2)--V 0.103988 0.198164 32 (B1)--V 0.104231 0.274682 33 (A1)--V 0.107363 0.458021 34 (B2)--V 0.112248 0.254410 35 (B1)--V 0.120661 0.379417 36 (B2)--V 0.133892 0.396465 37 (A2)--V 0.145841 0.590290 38 (A1)--V 0.148501 0.484915 39 (A1)--V 0.163391 0.336509 40 (B1)--V 0.175075 0.392967 41 (B2)--V 0.184038 0.487473 42 (A1)--V 0.202379 0.655352 43 (B2)--V 0.205281 0.487366 44 (A1)--V 0.206134 0.645273 45 (A1)--V 0.235926 0.610694 46 (B2)--V 0.249861 0.659798 47 (B1)--V 0.253618 0.549099 48 (A2)--V 0.262144 0.453196 49 (A1)--V 0.275704 0.869018 50 (B2)--V 0.278756 0.611963 51 (B1)--V 0.280026 0.513145 52 (A2)--V 0.282454 0.416619 53 (A1)--V 0.292024 0.606661 54 (B1)--V 0.292692 0.399713 55 (B2)--V 0.300277 0.536489 56 (A1)--V 0.313782 0.601515 57 (B1)--V 0.318822 0.791790 58 (A2)--V 0.327011 0.429408 59 (A1)--V 0.332550 0.540341 60 (B2)--V 0.334653 0.853553 61 (A1)--V 0.335225 1.181070 62 (A2)--V 0.342277 0.858057 63 (B1)--V 0.348847 0.527187 64 (B2)--V 0.354070 0.812859 65 (A1)--V 0.362678 0.746707 66 (B2)--V 0.367946 0.677157 67 (A1)--V 0.400829 0.657634 68 (B2)--V 0.406026 1.666256 69 (A2)--V 0.407447 0.530024 70 (A1)--V 0.415205 0.986672 71 (B2)--V 0.429404 0.557096 72 (A1)--V 0.439980 0.835267 73 (B1)--V 0.450052 0.589213 74 (B2)--V 0.463035 0.631408 75 (B1)--V 0.468586 1.032209 76 (A2)--V 0.495266 0.647132 77 (A1)--V 0.501362 0.756143 78 (B2)--V 0.516530 0.873584 79 (B1)--V 0.526408 0.985719 80 (A1)--V 0.535623 2.068784 81 (B2)--V 0.536476 0.921329 82 (A2)--V 0.538390 0.697671 83 (A1)--V 0.611739 1.449208 84 (B2)--V 0.618393 1.037883 85 (A1)--V 0.630034 1.112018 86 (A2)--V 0.641640 1.026349 87 (A1)--V 0.643775 1.199564 88 (B1)--V 0.665821 0.981491 89 (B2)--V 0.672828 1.536109 90 (A1)--V 0.673696 1.291287 91 (B2)--V 0.696560 1.255630 92 (B1)--V 0.697164 1.303983 93 (A2)--V 0.714414 1.273251 94 (B1)--V 0.725858 1.045406 95 (A1)--V 0.739837 1.205991 96 (B2)--V 0.747002 1.085453 97 (A1)--V 0.753941 1.272093 98 (B1)--V 0.761039 1.149267 99 (A1)--V 0.765638 1.433150 100 (A2)--V 0.770504 1.028692 101 (B2)--V 0.777497 1.509941 102 (A2)--V 0.797713 1.123683 103 (B2)--V 0.802325 1.211209 104 (B1)--V 0.813570 1.047592 105 (A1)--V 0.821052 1.509152 106 (A1)--V 0.856690 1.229349 107 (A1)--V 0.863949 1.559283 108 (A2)--V 0.864832 1.092919 109 (B1)--V 0.874190 1.288327 110 (A2)--V 0.891769 1.300428 111 (B2)--V 0.894593 1.245614 112 (A1)--V 0.927465 1.623546 113 (B1)--V 0.927540 1.297717 114 (B2)--V 0.927941 1.236329 115 (B1)--V 0.952735 1.449173 116 (B2)--V 0.958643 1.305653 117 (A1)--V 0.972029 1.275069 118 (B1)--V 0.983773 1.345627 119 (A2)--V 0.986489 1.193770 120 (B2)--V 1.007042 1.371674 121 (A1)--V 1.019522 1.471191 122 (B2)--V 1.036334 1.397148 123 (A2)--V 1.044106 1.340881 124 (A1)--V 1.078024 1.320053 125 (B1)--V 1.092637 1.295903 126 (B2)--V 1.101636 1.363372 127 (A1)--V 1.102546 1.422458 128 (B2)--V 1.120464 1.472497 129 (B1)--V 1.121249 1.320753 130 (A2)--V 1.133930 1.362708 131 (A1)--V 1.136336 1.563856 132 (B1)--V 1.160311 1.935950 133 (A1)--V 1.161199 1.738125 134 (A2)--V 1.191544 1.419078 135 (B2)--V 1.204813 1.676302 136 (A1)--V 1.242255 1.686402 137 (B2)--V 1.253671 1.773558 138 (A2)--V 1.278588 1.526842 139 (B1)--V 1.305155 1.676147 140 (B2)--V 1.316493 1.842490 141 (A2)--V 1.317828 1.690090 142 (A1)--V 1.330278 2.094095 143 (A1)--V 1.348934 1.915269 144 (B2)--V 1.356462 1.904409 145 (B1)--V 1.361687 1.942343 146 (A1)--V 1.392283 1.936095 147 (A2)--V 1.402748 2.134108 148 (A1)--V 1.413950 2.004092 149 (B2)--V 1.414978 2.046465 150 (B1)--V 1.444321 2.024998 151 (B1)--V 1.468816 1.960001 152 (B2)--V 1.474728 2.260673 153 (A1)--V 1.485479 2.302357 154 (A2)--V 1.491987 1.850874 155 (A1)--V 1.515985 2.252517 156 (B2)--V 1.524412 2.029675 157 (A1)--V 1.558161 2.417340 158 (B2)--V 1.577856 2.252197 159 (B1)--V 1.580976 2.128850 160 (A2)--V 1.581145 2.100928 161 (B1)--V 1.593115 2.205886 162 (B2)--V 1.630838 2.131729 163 (A1)--V 1.636195 2.267243 164 (B2)--V 1.658606 2.440098 165 (A2)--V 1.673238 2.190120 166 (A1)--V 1.675008 2.652877 167 (B1)--V 1.729812 2.512293 168 (A2)--V 1.732664 2.365893 169 (B2)--V 1.753695 2.324998 170 (A1)--V 1.770009 2.431209 171 (B2)--V 1.771931 2.328453 172 (A1)--V 1.800593 2.501010 173 (B1)--V 1.830351 2.422731 174 (A2)--V 1.871156 2.301462 175 (B2)--V 1.876547 2.693975 176 (B1)--V 1.945306 2.501419 177 (A1)--V 1.973174 2.613131 178 (B2)--V 1.986973 2.424736 179 (B1)--V 1.987275 2.389253 180 (A2)--V 1.993051 2.461441 181 (B2)--V 2.011203 2.540817 182 (A1)--V 2.012915 2.616196 183 (A2)--V 2.038738 2.552775 184 (B1)--V 2.073977 2.669854 185 (A1)--V 2.096950 3.094737 186 (B2)--V 2.118424 2.868859 187 (A2)--V 2.152729 2.718106 188 (A1)--V 2.175737 3.068310 189 (B1)--V 2.236820 2.796800 190 (A1)--V 2.244734 3.106574 191 (B2)--V 2.273753 3.048817 192 (B1)--V 2.350857 3.066942 193 (A2)--V 2.382855 2.959233 194 (A1)--V 2.383376 3.181701 195 (B2)--V 2.400799 3.251031 196 (B2)--V 2.420952 3.598213 197 (A1)--V 2.502408 3.501346 198 (B2)--V 2.512007 3.819078 199 (A1)--V 2.564240 4.420765 200 (B1)--V 2.655812 3.962851 201 (A1)--V 2.679052 3.719053 202 (A2)--V 2.725749 3.352429 203 (B2)--V 2.814769 4.244009 204 (B2)--V 2.827013 5.005574 205 (A1)--V 2.834277 4.695656 206 (B1)--V 2.861721 4.697521 207 (A1)--V 2.991389 4.764534 208 (B1)--V 3.042853 4.148511 209 (A2)--V 3.068641 4.449146 210 (B2)--V 3.081922 4.448729 211 (A1)--V 3.102562 4.623202 212 (B2)--V 3.124745 4.254679 213 (A1)--V 3.139522 4.678788 214 (A2)--V 3.154336 4.419185 215 (B1)--V 3.190953 4.754877 216 (B1)--V 3.224911 4.277269 217 (B2)--V 3.276010 4.490057 218 (A2)--V 3.283428 4.203995 219 (B1)--V 3.292753 4.362568 220 (A1)--V 3.300669 4.786637 221 (B2)--V 3.347914 4.755864 222 (A1)--V 3.361546 4.660528 223 (A2)--V 3.377761 4.461341 224 (B2)--V 3.380875 4.409886 225 (B1)--V 3.391005 4.492021 226 (A2)--V 3.465104 4.712907 227 (A1)--V 3.467976 5.108179 228 (A1)--V 3.527753 5.427761 229 (B2)--V 3.551120 5.073932 230 (A1)--V 3.569672 5.173517 231 (B1)--V 3.581162 5.498660 232 (A2)--V 3.614636 4.898224 233 (A2)--V 3.633329 5.013320 234 (B2)--V 3.637837 5.044467 235 (B1)--V 3.639476 4.849702 236 (A1)--V 3.665320 4.846157 237 (B2)--V 3.713248 5.103539 238 (B1)--V 3.723586 4.627913 239 (A1)--V 3.746800 5.788860 240 (B2)--V 3.757481 5.232455 241 (A1)--V 3.806857 5.394968 242 (A2)--V 3.815022 4.502308 243 (B1)--V 3.824308 5.162924 244 (A1)--V 3.844208 5.152277 245 (B1)--V 3.852041 4.986140 246 (B2)--V 3.861090 5.015632 247 (A2)--V 3.899226 5.217106 248 (A2)--V 3.944434 4.658448 249 (A1)--V 3.966891 5.611823 250 (B1)--V 4.030856 5.428779 251 (B2)--V 4.055297 5.498685 252 (A1)--V 4.105108 5.524225 253 (B1)--V 4.124990 4.997664 254 (B2)--V 4.139989 5.486675 255 (A2)--V 4.145094 5.057113 256 (A1)--V 4.196070 6.174927 257 (B2)--V 4.211509 5.136145 258 (B1)--V 4.304175 5.648910 259 (A1)--V 4.304710 5.346464 260 (A1)--V 4.317626 5.912607 261 (B2)--V 4.349633 5.631534 262 (B2)--V 4.413091 5.619600 263 (A2)--V 4.435975 5.300140 264 (A1)--V 4.450322 5.794646 265 (A1)--V 4.478304 6.327417 266 (A2)--V 4.494046 5.687066 267 (B1)--V 4.497880 6.053947 268 (B2)--V 4.508093 5.713792 269 (B1)--V 4.543739 6.606503 270 (B2)--V 4.594693 6.112648 271 (A1)--V 4.622185 6.506677 272 (B2)--V 4.644975 5.831812 273 (A1)--V 4.725654 5.776164 274 (B1)--V 4.815614 5.563680 275 (A1)--V 4.824908 5.956360 276 (A2)--V 4.855655 5.679287 277 (B2)--V 4.874650 6.763954 278 (B1)--V 4.901889 6.820561 279 (A2)--V 4.911328 5.761364 280 (A2)--V 4.977798 5.839744 281 (B2)--V 5.009738 6.352400 282 (A1)--V 5.018120 6.234611 283 (B1)--V 5.053038 6.084446 284 (B2)--V 5.059791 6.642184 285 (A1)--V 5.121739 6.428672 286 (B2)--V 5.179551 7.000178 287 (A2)--V 5.262700 6.178424 288 (B1)--V 5.272272 6.228717 289 (A2)--V 5.341785 6.171034 290 (A1)--V 5.366724 7.153066 291 (B1)--V 5.369569 6.399734 292 (B2)--V 5.385246 6.789365 293 (A1)--V 5.485055 7.675845 294 (B2)--V 5.547359 7.411559 295 (B2)--V 5.622156 7.082015 296 (A1)--V 5.633981 7.160029 297 (B1)--V 5.755077 7.121730 298 (B2)--V 5.770103 7.946008 299 (A1)--V 5.771043 7.092337 300 (A2)--V 5.774296 7.119296 301 (B2)--V 5.888187 7.252666 302 (A1)--V 5.983125 8.505919 303 (B1)--V 6.195184 7.567491 304 (B2)--V 6.278291 7.659176 305 (A2)--V 6.306847 7.650748 306 (A1)--V 6.336168 7.719975 307 (B1)--V 6.358192 7.698198 308 (B2)--V 6.377551 7.686362 309 (A2)--V 6.559033 8.042592 310 (A1)--V 6.587268 8.146040 311 (B1)--V 6.772780 8.351262 312 (A1)--V 6.825450 9.911569 313 (A2)--V 6.917058 9.815114 314 (B2)--V 7.016355 8.731278 315 (A1)--V 7.067019 9.853398 316 (B1)--V 7.140266 10.218799 317 (A1)--V 7.276887 10.838344 318 (B2)--V 7.397845 10.463379 319 (A1)--V 14.410264 38.502515 320 (A1)--V 16.170907 40.647919 321 (B2)--V 16.467680 40.449934 322 (A1)--V 18.581511 45.107072 Total kinetic energy from orbitals= 1.919987494482D+02 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 0.000000000 0.001636861 2 6 0.000000000 0.000313610 -0.000128770 3 6 0.000000000 -0.000313610 -0.000128770 4 1 0.000000000 0.000012319 0.000013924 5 1 -0.000144263 -0.000425941 0.000008648 6 1 0.000144263 -0.000425941 0.000008648 7 1 0.000000000 -0.000012319 0.000013924 8 1 0.000144263 0.000425941 0.000008648 9 1 -0.000144263 0.000425941 0.000008648 10 8 0.000000000 0.000000000 -0.001441762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636861 RMS 0.000439613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001724278 RMS 0.000541555 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 --- 0.00683 0.00683 0.00683 0.07201 0.07201 Eigenvalues --- 0.07524 0.07524 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.25000 0.25000 Eigenvalues --- 0.31726 0.31726 0.34629 0.34629 0.34629 Eigenvalues --- 0.34629 0.35215 0.35215 0.95996 RFO step: Lambda=-4.28579244D-05 EMin= 6.82736409D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00789631 RMS(Int)= 0.00002306 Iteration 2 RMS(Cart)= 0.00002306 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 ClnCor: largest displacement from symmetrization is 3.22D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84648 0.00103 0.00000 0.00325 0.00325 2.84972 R2 2.84648 0.00103 0.00000 0.00325 0.00325 2.84972 R3 2.30287 -0.00144 0.00000 -0.00150 -0.00150 2.30136 R4 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R5 2.06282 0.00012 0.00000 0.00035 0.00035 2.06316 R6 2.06282 0.00012 0.00000 0.00035 0.00035 2.06316 R7 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R8 2.06282 0.00012 0.00000 0.00035 0.00035 2.06316 R9 2.06282 0.00012 0.00000 0.00035 0.00035 2.06316 A1 2.02864 0.00172 0.00000 0.00690 0.00690 2.03553 A2 2.12727 -0.00086 0.00000 -0.00345 -0.00345 2.12383 A3 2.12727 -0.00086 0.00000 -0.00345 -0.00345 2.12383 A4 1.93647 -0.00032 0.00000 -0.00294 -0.00294 1.93353 A5 1.91386 0.00049 0.00000 0.00354 0.00354 1.91739 A6 1.91386 0.00049 0.00000 0.00354 0.00354 1.91739 A7 1.91892 -0.00027 0.00000 -0.00259 -0.00258 1.91634 A8 1.91892 -0.00027 0.00000 -0.00259 -0.00258 1.91634 A9 1.86030 -0.00012 0.00000 0.00123 0.00122 1.86152 A10 1.93647 -0.00032 0.00000 -0.00294 -0.00294 1.93353 A11 1.91386 0.00049 0.00000 0.00354 0.00354 1.91739 A12 1.91386 0.00049 0.00000 0.00354 0.00354 1.91739 A13 1.91892 -0.00027 0.00000 -0.00259 -0.00258 1.91634 A14 1.91892 -0.00027 0.00000 -0.00259 -0.00258 1.91634 A15 1.86030 -0.00012 0.00000 0.00123 0.00122 1.86152 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01849 -0.00021 0.00000 -0.00280 -0.00281 -1.02130 D3 1.01849 0.00021 0.00000 0.00280 0.00281 1.02130 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.12310 -0.00021 0.00000 -0.00280 -0.00281 2.12030 D6 -2.12310 0.00021 0.00000 0.00280 0.00281 -2.12030 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01849 -0.00021 0.00000 -0.00280 -0.00281 -1.02130 D9 1.01849 0.00021 0.00000 0.00280 0.00281 1.02130 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.12310 -0.00021 0.00000 -0.00280 -0.00281 2.12030 D12 -2.12310 0.00021 0.00000 0.00280 0.00281 -2.12030 Item Value Threshold Converged? Maximum Force 0.001724 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.021149 0.001800 NO RMS Displacement 0.007890 0.001200 NO Predicted change in Energy=-2.145820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.179212 2 6 0 0.000000 1.283221 -0.612897 3 6 0 0.000000 -1.283221 -0.612897 4 1 0 0.000000 -2.144879 0.049008 5 1 0 -0.875689 -1.317121 -1.264052 6 1 0 0.875689 -1.317121 -1.264052 7 1 0 0.000000 2.144879 0.049008 8 1 0 0.875689 1.317121 -1.264052 9 1 0 -0.875689 1.317121 -1.264052 10 8 0 0.000000 0.000000 1.397041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508009 0.000000 3 C 1.508009 2.566443 0.000000 4 H 2.148827 3.491416 1.086541 0.000000 5 H 2.141179 2.820038 1.091780 1.782173 0.000000 6 H 2.141179 2.820038 1.091780 1.782173 1.751377 7 H 2.148827 1.086541 3.491416 4.289757 3.804786 8 H 2.141179 1.091780 2.820038 3.804786 3.163313 9 H 2.141179 1.091780 2.820038 3.804786 2.634241 10 O 1.217829 2.384639 2.384639 2.533317 3.095650 6 7 8 9 10 6 H 0.000000 7 H 3.804786 0.000000 8 H 2.634241 1.782173 0.000000 9 H 3.163313 1.782173 1.751377 0.000000 10 O 3.095650 2.533317 3.095650 3.095650 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 0.181129 2 6 0 0.000000 1.283221 -0.610979 3 6 0 0.000000 -1.283221 -0.610979 4 1 0 0.000000 -2.144879 0.050926 5 1 0 -0.875689 -1.317121 -1.262135 6 1 0 0.875689 -1.317121 -1.262135 7 1 0 0.000000 2.144879 0.050926 8 1 0 0.875689 1.317121 -1.262135 9 1 0 -0.875689 1.317121 -1.262135 10 8 0 0.000000 0.000000 1.398958 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1561852 8.5835491 4.9326592 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 119.5553959241 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.000000 0.000000 0.181129 2 C 2 1.925 1.100 0.000000 1.283221 -0.610979 3 C 3 1.925 1.100 0.000000 -1.283221 -0.610979 4 H 4 1.443 1.100 0.000000 -2.144879 0.050926 5 H 5 1.443 1.100 -0.875689 -1.317121 -1.262135 6 H 6 1.443 1.100 0.875689 -1.317121 -1.262135 7 H 7 1.443 1.100 0.000000 2.144879 0.050926 8 H 8 1.443 1.100 0.875689 1.317121 -1.262135 9 H 9 1.443 1.100 -0.875689 1.317121 -1.262135 10 O 10 1.750 1.100 0.000000 0.000000 1.398958 ------------------------------------------------------------------------------ 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) (A1) (B2) (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) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (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) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (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) 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. 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 = 0.01087 SCF Done: E(RB3LYP) = -193.242953971 A.U. after 7 cycles Convg = 0.6348D-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 0.000000000 0.000192506 2 6 0.000000000 -0.000113368 -0.000162125 3 6 0.000000000 0.000113368 -0.000162125 4 1 0.000000000 0.000034250 0.000132775 5 1 -0.000014650 -0.000074624 0.000033376 6 1 0.000014650 -0.000074624 0.000033376 7 1 0.000000000 -0.000034250 0.000132775 8 1 0.000014650 0.000074624 0.000033376 9 1 -0.000014650 0.000074624 0.000033376 10 8 0.000000000 0.000000000 -0.000267308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267308 RMS 0.000091648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000360066 RMS 0.000115648 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= -2.56D-05 DEPred=-2.15D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 1.60D-02 DXNew= 5.0454D-01 4.7914D-02 Trust test= 1.19D+00 RLast= 1.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00683 0.00683 0.00683 0.06614 0.07213 Eigenvalues --- 0.07213 0.07484 0.14642 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16500 0.23174 0.25000 Eigenvalues --- 0.31726 0.33146 0.34629 0.34629 0.34629 Eigenvalues --- 0.34712 0.35215 0.35317 0.95200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.24179251D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24495 -0.24495 Iteration 1 RMS(Cart)= 0.00257810 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 ClnCor: largest displacement from symmetrization is 7.63D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84972 -0.00002 0.00080 -0.00075 0.00004 2.84977 R2 2.84972 -0.00002 0.00080 -0.00075 0.00004 2.84977 R3 2.30136 -0.00027 -0.00037 -0.00003 -0.00040 2.30096 R4 2.05327 0.00005 0.00000 0.00019 0.00019 2.05345 R5 2.06316 -0.00001 0.00009 -0.00009 -0.00001 2.06316 R6 2.06316 -0.00001 0.00009 -0.00009 -0.00001 2.06316 R7 2.05327 0.00005 0.00000 0.00019 0.00019 2.05345 R8 2.06316 -0.00001 0.00009 -0.00009 -0.00001 2.06316 R9 2.06316 -0.00001 0.00009 -0.00009 -0.00001 2.06316 A1 2.03553 0.00036 0.00169 0.00035 0.00204 2.03757 A2 2.12383 -0.00018 -0.00084 -0.00017 -0.00102 2.12281 A3 2.12383 -0.00018 -0.00084 -0.00017 -0.00102 2.12281 A4 1.93353 -0.00024 -0.00072 -0.00168 -0.00240 1.93113 A5 1.91739 0.00011 0.00087 0.00033 0.00119 1.91859 A6 1.91739 0.00011 0.00087 0.00033 0.00119 1.91859 A7 1.91634 0.00001 -0.00063 0.00028 -0.00036 1.91598 A8 1.91634 0.00001 -0.00063 0.00028 -0.00036 1.91598 A9 1.86152 0.00000 0.00030 0.00056 0.00085 1.86238 A10 1.93353 -0.00024 -0.00072 -0.00168 -0.00240 1.93113 A11 1.91739 0.00011 0.00087 0.00033 0.00119 1.91859 A12 1.91739 0.00011 0.00087 0.00033 0.00119 1.91859 A13 1.91634 0.00001 -0.00063 0.00028 -0.00036 1.91598 A14 1.91634 0.00001 -0.00063 0.00028 -0.00036 1.91598 A15 1.86152 0.00000 0.00030 0.00056 0.00085 1.86238 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02130 -0.00007 -0.00069 -0.00054 -0.00123 -1.02252 D3 1.02130 0.00007 0.00069 0.00054 0.00123 1.02252 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.12030 -0.00007 -0.00069 -0.00054 -0.00123 2.11907 D6 -2.12030 0.00007 0.00069 0.00054 0.00123 -2.11907 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02130 -0.00007 -0.00069 -0.00054 -0.00123 -1.02252 D9 1.02130 0.00007 0.00069 0.00054 0.00123 1.02252 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.12030 -0.00007 -0.00069 -0.00054 -0.00123 2.11907 D12 -2.12030 0.00007 0.00069 0.00054 0.00123 -2.11907 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.006075 0.001800 NO RMS Displacement 0.002577 0.001200 NO Predicted change in Energy=-1.796172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.177394 2 6 0 0.000000 1.284047 -0.613419 3 6 0 0.000000 -1.284047 -0.613419 4 1 0 0.000000 -2.143518 0.051486 5 1 0 -0.875964 -1.320335 -1.264068 6 1 0 0.875964 -1.320335 -1.264068 7 1 0 0.000000 2.143518 0.051486 8 1 0 0.875964 1.320335 -1.264068 9 1 0 -0.875964 1.320335 -1.264068 10 8 0 0.000000 0.000000 1.395012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508032 0.000000 3 C 1.508032 2.568094 0.000000 4 H 2.147213 3.491461 1.086642 0.000000 5 H 2.142057 2.823732 1.091775 1.782028 0.000000 6 H 2.142057 2.823732 1.091775 1.782028 1.751927 7 H 2.147213 1.086642 3.491461 4.287036 3.807398 8 H 2.142057 1.091775 2.823732 3.807398 3.168973 9 H 2.142057 1.091775 2.823732 3.807398 2.640671 10 O 1.217618 2.383814 2.383814 2.529769 3.095368 6 7 8 9 10 6 H 0.000000 7 H 3.807398 0.000000 8 H 2.640671 1.782028 0.000000 9 H 3.168973 1.782028 1.751927 0.000000 10 O 3.095368 2.529769 3.095368 3.095368 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 0.180202 2 6 0 0.000000 1.284047 -0.610611 3 6 0 0.000000 -1.284047 -0.610611 4 1 0 0.000000 -2.143518 0.054294 5 1 0 -0.875964 -1.320335 -1.261259 6 1 0 0.875964 -1.320335 -1.261259 7 1 0 0.000000 2.143518 0.054294 8 1 0 0.875964 1.320335 -1.261259 9 1 0 -0.875964 1.320335 -1.261259 10 8 0 0.000000 0.000000 1.397820 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1705475 8.5725971 4.9326078 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 119.5578380347 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.000000 0.000000 0.180202 2 C 2 1.925 1.100 0.000000 1.284047 -0.610611 3 C 3 1.925 1.100 0.000000 -1.284047 -0.610611 4 H 4 1.443 1.100 0.000000 -2.143518 0.054294 5 H 5 1.443 1.100 -0.875964 -1.320335 -1.261259 6 H 6 1.443 1.100 0.875964 -1.320335 -1.261259 7 H 7 1.443 1.100 0.000000 2.143518 0.054294 8 H 8 1.443 1.100 0.875964 1.320335 -1.261259 9 H 9 1.443 1.100 -0.875964 1.320335 -1.261259 10 O 10 1.750 1.100 0.000000 0.000000 1.397820 ------------------------------------------------------------------------------ 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) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (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 = 0.01087 SCF Done: E(RB3LYP) = -193.242955808 A.U. after 6 cycles Convg = 0.5720D-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 0.000000000 -0.000182945 2 6 0.000000000 0.000008143 -0.000007436 3 6 0.000000000 -0.000008143 -0.000007436 4 1 0.000000000 -0.000009069 0.000017071 5 1 0.000013400 0.000009308 0.000011906 6 1 -0.000013400 0.000009308 0.000011906 7 1 0.000000000 0.000009069 0.000017071 8 1 -0.000013400 -0.000009308 0.000011906 9 1 0.000013400 -0.000009308 0.000011906 10 8 0.000000000 0.000000000 0.000116050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182945 RMS 0.000040644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000116050 RMS 0.000023957 Search for a local minimum. Step number 3 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 3 DE= -1.84D-06 DEPred=-1.80D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 6.13D-03 DXNew= 5.0454D-01 1.8401D-02 Trust test= 1.02D+00 RLast= 6.13D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00683 0.00683 0.00683 0.06685 0.07228 Eigenvalues --- 0.07228 0.07471 0.14530 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16461 0.22148 0.25000 Eigenvalues --- 0.31726 0.33205 0.34629 0.34629 0.34629 Eigenvalues --- 0.34805 0.35215 0.35310 0.97611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.80950078D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04083 -0.04819 0.00735 Iteration 1 RMS(Cart)= 0.00012884 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.04D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84977 -0.00002 -0.00002 -0.00003 -0.00005 2.84972 R2 2.84977 -0.00002 -0.00002 -0.00003 -0.00005 2.84972 R3 2.30096 0.00012 -0.00001 0.00012 0.00012 2.30108 R4 2.05345 0.00002 0.00001 0.00005 0.00005 2.05351 R5 2.06316 -0.00002 0.00000 -0.00005 -0.00005 2.06310 R6 2.06316 -0.00002 0.00000 -0.00005 -0.00005 2.06310 R7 2.05345 0.00002 0.00001 0.00005 0.00005 2.05351 R8 2.06316 -0.00002 0.00000 -0.00005 -0.00005 2.06310 R9 2.06316 -0.00002 0.00000 -0.00005 -0.00005 2.06310 A1 2.03757 0.00005 0.00003 0.00021 0.00024 2.03781 A2 2.12281 -0.00002 -0.00002 -0.00011 -0.00012 2.12269 A3 2.12281 -0.00002 -0.00002 -0.00011 -0.00012 2.12269 A4 1.93113 -0.00001 -0.00008 0.00001 -0.00007 1.93107 A5 1.91859 -0.00001 0.00002 -0.00007 -0.00004 1.91854 A6 1.91859 -0.00001 0.00002 -0.00007 -0.00004 1.91854 A7 1.91598 0.00001 0.00000 0.00005 0.00006 1.91604 A8 1.91598 0.00001 0.00000 0.00005 0.00006 1.91604 A9 1.86238 0.00001 0.00003 0.00001 0.00004 1.86242 A10 1.93113 -0.00001 -0.00008 0.00001 -0.00007 1.93107 A11 1.91859 -0.00001 0.00002 -0.00007 -0.00004 1.91854 A12 1.91859 -0.00001 0.00002 -0.00007 -0.00004 1.91854 A13 1.91598 0.00001 0.00000 0.00005 0.00006 1.91604 A14 1.91598 0.00001 0.00000 0.00005 0.00006 1.91604 A15 1.86238 0.00001 0.00003 0.00001 0.00004 1.86242 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02252 0.00000 -0.00003 0.00003 0.00000 -1.02252 D3 1.02252 0.00000 0.00003 -0.00003 0.00000 1.02252 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.11907 0.00000 -0.00003 0.00003 0.00000 2.11907 D6 -2.11907 0.00000 0.00003 -0.00003 0.00000 -2.11907 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02252 0.00000 -0.00003 0.00003 0.00000 -1.02252 D9 1.02252 0.00000 0.00003 -0.00003 0.00000 1.02252 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11907 0.00000 -0.00003 0.00003 0.00000 2.11907 D12 -2.11907 0.00000 0.00003 -0.00003 0.00000 -2.11907 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.188326D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.508 -DE/DX = 0.0 ! ! R2 R(1,3) 1.508 -DE/DX = 0.0 ! ! R3 R(1,10) 1.2176 -DE/DX = 0.0001 ! ! R4 R(2,7) 1.0866 -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) 1.0866 -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) 116.7442 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.6279 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.6279 -DE/DX = 0.0 ! ! A4 A(1,2,7) 110.6458 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.9269 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.9269 -DE/DX = 0.0 ! ! A7 A(7,2,8) 109.7776 -DE/DX = 0.0 ! ! A8 A(7,2,9) 109.7776 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.7063 -DE/DX = 0.0 ! ! A10 A(1,3,4) 110.6458 -DE/DX = 0.0 ! ! A11 A(1,3,5) 109.9269 -DE/DX = 0.0 ! ! A12 A(1,3,6) 109.9269 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.7776 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.7776 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.7063 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -58.5862 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) 58.5862 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) 121.4138 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -121.4138 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,3,5) -58.5862 -DE/DX = 0.0 ! ! D9 D(2,1,3,6) 58.5862 -DE/DX = 0.0 ! ! D10 D(10,1,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(10,1,3,5) 121.4138 -DE/DX = 0.0 ! ! D12 D(10,1,3,6) -121.4138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.177394 2 6 0 0.000000 1.284047 -0.613419 3 6 0 0.000000 -1.284047 -0.613419 4 1 0 0.000000 -2.143518 0.051486 5 1 0 -0.875964 -1.320335 -1.264068 6 1 0 0.875964 -1.320335 -1.264068 7 1 0 0.000000 2.143518 0.051486 8 1 0 0.875964 1.320335 -1.264068 9 1 0 -0.875964 1.320335 -1.264068 10 8 0 0.000000 0.000000 1.395012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508032 0.000000 3 C 1.508032 2.568094 0.000000 4 H 2.147213 3.491461 1.086642 0.000000 5 H 2.142057 2.823732 1.091775 1.782028 0.000000 6 H 2.142057 2.823732 1.091775 1.782028 1.751927 7 H 2.147213 1.086642 3.491461 4.287036 3.807398 8 H 2.142057 1.091775 2.823732 3.807398 3.168973 9 H 2.142057 1.091775 2.823732 3.807398 2.640671 10 O 1.217618 2.383814 2.383814 2.529769 3.095368 6 7 8 9 10 6 H 0.000000 7 H 3.807398 0.000000 8 H 2.640671 1.782028 0.000000 9 H 3.168973 1.782028 1.751927 0.000000 10 O 3.095368 2.529769 3.095368 3.095368 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 0.180202 2 6 0 0.000000 1.284047 -0.610611 3 6 0 0.000000 -1.284047 -0.610611 4 1 0 0.000000 -2.143518 0.054294 5 1 0 -0.875964 -1.320335 -1.261259 6 1 0 0.875964 -1.320335 -1.261259 7 1 0 0.000000 2.143518 0.054294 8 1 0 0.875964 1.320335 -1.261259 9 1 0 -0.875964 1.320335 -1.261259 10 8 0 0.000000 0.000000 1.397820 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1705475 8.5725971 4.9326078 ********************************************************************** 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 -- -19.12887 -10.27478 -10.17601 -10.17599 -1.05309 Alpha occ. eigenvalues -- -0.77511 -0.71398 -0.53988 -0.46708 -0.46475 Alpha occ. eigenvalues -- -0.46235 -0.40321 -0.40314 -0.38402 -0.36212 Alpha occ. eigenvalues -- -0.26495 Alpha virt. eigenvalues -- -0.03043 -0.01019 0.01160 0.02016 0.02294 Alpha virt. eigenvalues -- 0.03850 0.03864 0.04504 0.06368 0.07100 Alpha virt. eigenvalues -- 0.08134 0.08403 0.08966 0.09194 0.10400 Alpha virt. eigenvalues -- 0.10427 0.10756 0.11216 0.12091 0.13363 Alpha virt. eigenvalues -- 0.14523 0.14854 0.16343 0.17515 0.18337 Alpha virt. eigenvalues -- 0.20226 0.20522 0.20645 0.23555 0.24967 Alpha virt. eigenvalues -- 0.25342 0.26242 0.27598 0.27892 0.28033 Alpha virt. eigenvalues -- 0.28202 0.29188 0.29224 0.30058 0.31362 Alpha virt. eigenvalues -- 0.31933 0.32629 0.33270 0.33436 0.33436 Alpha virt. eigenvalues -- 0.34187 0.34893 0.35328 0.36243 0.36721 Alpha virt. eigenvalues -- 0.40049 0.40613 0.40702 0.41578 0.42900 Alpha virt. eigenvalues -- 0.43996 0.44903 0.46255 0.46798 0.49515 Alpha virt. eigenvalues -- 0.50039 0.51652 0.52634 0.53566 0.53683 Alpha virt. eigenvalues -- 0.53772 0.61157 0.61913 0.63040 0.64062 Alpha virt. eigenvalues -- 0.64337 0.66602 0.67256 0.67275 0.69521 Alpha virt. eigenvalues -- 0.69770 0.71307 0.72611 0.74104 0.74570 Alpha virt. eigenvalues -- 0.75416 0.76245 0.76622 0.76977 0.77694 Alpha virt. eigenvalues -- 0.79687 0.80103 0.81397 0.82132 0.85709 Alpha virt. eigenvalues -- 0.86500 0.86574 0.87473 0.89088 0.89419 Alpha virt. eigenvalues -- 0.92645 0.92656 0.92902 0.95278 0.95709 Alpha virt. eigenvalues -- 0.97401 0.98185 0.98863 1.00668 1.01941 Alpha virt. eigenvalues -- 1.03521 1.04252 1.07559 1.09214 1.10112 Alpha virt. eigenvalues -- 1.10449 1.11848 1.12075 1.13313 1.13835 Alpha virt. eigenvalues -- 1.16156 1.16212 1.18835 1.20423 1.24069 Alpha virt. eigenvalues -- 1.25448 1.27173 1.30617 1.31108 1.31352 Alpha virt. eigenvalues -- 1.32854 1.34956 1.35646 1.36118 1.38981 Alpha virt. eigenvalues -- 1.40225 1.41390 1.41527 1.44428 1.46845 Alpha virt. eigenvalues -- 1.47473 1.48577 1.49046 1.51500 1.52203 Alpha virt. eigenvalues -- 1.55698 1.57794 1.58097 1.58110 1.59115 Alpha virt. eigenvalues -- 1.62799 1.63708 1.65805 1.67036 1.67605 Alpha virt. eigenvalues -- 1.72847 1.73198 1.74980 1.76911 1.77232 Alpha virt. eigenvalues -- 1.80217 1.82795 1.87340 1.87340 1.94427 Alpha virt. eigenvalues -- 1.97060 1.98725 1.98955 1.99099 2.00989 Alpha virt. eigenvalues -- 2.01514 2.03994 2.07807 2.09843 2.11834 Alpha virt. eigenvalues -- 2.15255 2.17660 2.23430 2.24226 2.27444 Alpha virt. eigenvalues -- 2.35091 2.38360 2.38505 2.39549 2.41715 Alpha virt. eigenvalues -- 2.50220 2.51889 2.56435 2.65439 2.67318 Alpha virt. eigenvalues -- 2.72684 2.81412 2.82733 2.83002 2.86156 Alpha virt. eigenvalues -- 2.98874 3.03817 3.07321 3.08137 3.10108 Alpha virt. eigenvalues -- 3.12390 3.13985 3.15543 3.19060 3.22875 Alpha virt. eigenvalues -- 3.27388 3.28252 3.28890 3.29852 3.34743 Alpha virt. eigenvalues -- 3.35786 3.37722 3.37917 3.38857 3.45975 Alpha virt. eigenvalues -- 3.46768 3.52774 3.54972 3.57409 3.58243 Alpha virt. eigenvalues -- 3.61390 3.63360 3.63574 3.63828 3.66149 Alpha virt. eigenvalues -- 3.71638 3.72269 3.74632 3.75621 3.81000 Alpha virt. eigenvalues -- 3.81165 3.82430 3.84719 3.85274 3.85786 Alpha virt. eigenvalues -- 3.90015 3.94031 3.97065 4.02848 4.05704 Alpha virt. eigenvalues -- 4.10024 4.12679 4.13605 4.14508 4.19747 Alpha virt. eigenvalues -- 4.20766 4.30027 4.30108 4.31907 4.35162 Alpha virt. eigenvalues -- 4.40327 4.42842 4.44819 4.47829 4.49401 Alpha virt. eigenvalues -- 4.49758 4.50793 4.54288 4.59606 4.62098 Alpha virt. eigenvalues -- 4.64419 4.72104 4.81526 4.83286 4.86165 Alpha virt. eigenvalues -- 4.86786 4.89500 4.91019 4.97844 5.01222 Alpha virt. eigenvalues -- 5.01840 5.05407 5.05839 5.11888 5.17471 Alpha virt. eigenvalues -- 5.25859 5.26880 5.33784 5.36115 5.36760 Alpha virt. eigenvalues -- 5.38315 5.47977 5.55186 5.61642 5.62952 Alpha virt. eigenvalues -- 5.75575 5.76141 5.77131 5.77309 5.88702 Alpha virt. eigenvalues -- 5.98144 6.19584 6.27934 6.30496 6.33832 Alpha virt. eigenvalues -- 6.35959 6.37551 6.55940 6.58778 6.76995 Alpha virt. eigenvalues -- 6.82451 6.91839 7.01277 7.06840 7.14050 Alpha virt. eigenvalues -- 7.27875 7.39844 14.42792 16.14561 16.45172 Alpha virt. eigenvalues -- 18.55273 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -19.12887 -10.27478 -10.17601 -10.17599 -1.05309 1 1 C 1S 0.00042 0.97732 -0.00173 0.00000 -0.11323 2 2S 0.00371 0.01499 0.00216 0.00000 0.24055 3 3S 0.00187 0.05663 0.00144 0.00000 0.06319 4 4S -0.01159 -0.01111 0.06204 0.00000 0.07241 5 5S -0.00757 -0.02801 0.01062 0.00000 -0.07996 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00016 0.00000 8 6PZ 0.00041 0.00064 -0.00033 0.00000 0.10402 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00502 0.00000 11 7PZ 0.00478 0.01269 0.00051 0.00000 0.07440 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 -0.03087 0.00000 14 8PZ -0.00667 -0.02484 -0.01989 0.00000 -0.06004 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00465 0.00000 17 9PZ -0.00068 -0.00045 0.00058 0.00000 -0.00113 18 10D 0 0.00066 0.00242 -0.00032 0.00000 0.01691 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 -0.00018 0.00000 21 10D+2 0.00005 -0.00127 -0.00027 0.00000 -0.00192 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00251 0.00271 0.00484 0.00000 0.00101 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 -0.00061 0.00000 26 11D+2 0.00050 0.00576 0.00435 0.00000 -0.01328 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.00886 -0.02515 -0.00520 0.00000 -0.02839 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.01121 0.00000 31 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-0.00212 43 14F+2 -0.00418 44 14F-2 0.00085 45 14F+3 -0.00130 46 14F-3 -0.00340 47 2 C 1S 1.96239 48 2S 0.79991 49 3S 0.19185 50 4S 0.34392 51 5S -0.01137 52 6PX 0.30151 53 6PY 0.29382 54 6PZ 0.30627 55 7PX 0.51949 56 7PY 0.49105 57 7PZ 0.51625 58 8PX 0.30074 59 8PY 0.18050 60 8PZ 0.26998 61 9PX 0.00854 62 9PY 0.00793 63 9PZ 0.01055 64 10D 0 0.00046 65 10D+1 0.00410 66 10D-1 0.00437 67 10D+2 0.00432 68 10D-2 0.00034 69 11D 0 0.00589 70 11D+1 0.01389 71 11D-1 0.01269 72 11D+2 0.01095 73 11D-2 0.00356 74 12D 0 0.00862 75 12D+1 0.01808 76 12D-1 -0.00486 77 12D+2 0.00373 78 12D-2 0.00613 79 13F 0 0.00034 80 13F+1 0.00004 81 13F-1 0.00076 82 13F+2 0.00150 83 13F-2 0.00032 84 13F+3 0.00013 85 13F-3 0.00044 86 14F 0 0.00019 87 14F+1 -0.00038 88 14F-1 -0.00108 89 14F+2 0.00314 90 14F-2 0.00114 91 14F+3 -0.00004 92 14F-3 -0.00262 93 3 C 1S 1.96239 94 2S 0.79991 95 3S 0.19185 96 4S 0.34392 97 5S -0.01137 98 6PX 0.30151 99 6PY 0.29382 100 6PZ 0.30627 101 7PX 0.51949 102 7PY 0.49105 103 7PZ 0.51625 104 8PX 0.30074 105 8PY 0.18050 106 8PZ 0.26998 107 9PX 0.00854 108 9PY 0.00793 109 9PZ 0.01055 110 10D 0 0.00046 111 10D+1 0.00410 112 10D-1 0.00437 113 10D+2 0.00432 114 10D-2 0.00034 115 11D 0 0.00589 116 11D+1 0.01389 117 11D-1 0.01269 118 11D+2 0.01095 119 11D-2 0.00356 120 12D 0 0.00862 121 12D+1 0.01808 122 12D-1 -0.00486 123 12D+2 0.00373 124 12D-2 0.00613 125 13F 0 0.00034 126 13F+1 0.00004 127 13F-1 0.00076 128 13F+2 0.00150 129 13F-2 0.00032 130 13F+3 0.00013 131 13F-3 0.00044 132 14F 0 0.00019 133 14F+1 -0.00038 134 14F-1 -0.00108 135 14F+2 0.00314 136 14F-2 0.00114 137 14F+3 -0.00004 138 14F-3 -0.00262 139 4 H 1S 0.27935 140 2S 0.44456 141 3S 0.03876 142 4S -0.00128 143 5PX 0.00117 144 5PY 0.00490 145 5PZ 0.00324 146 6PX 0.00915 147 6PY 0.01317 148 6PZ 0.00421 149 7PX 0.00008 150 7PY 0.01007 151 7PZ -0.00337 152 8D 0 0.00075 153 8D+1 0.00034 154 8D-1 0.00052 155 8D+2 0.00061 156 8D-2 0.00051 157 9D 0 0.00135 158 9D+1 0.00088 159 9D-1 -0.00159 160 9D+2 0.00030 161 9D-2 0.00027 162 5 H 1S 0.27553 163 2S 0.43776 164 3S 0.01173 165 4S -0.00085 166 5PX 0.00484 167 5PY 0.00116 168 5PZ 0.00334 169 6PX 0.00450 170 6PY 0.01286 171 6PZ 0.00939 172 7PX 0.00309 173 7PY -0.00162 174 7PZ 0.00239 175 8D 0 0.00059 176 8D+1 0.00054 177 8D-1 0.00052 178 8D+2 0.00046 179 8D-2 0.00062 180 9D 0 0.00065 181 9D+1 -0.00176 182 9D-1 0.00243 183 9D+2 -0.00048 184 9D-2 0.00060 185 6 H 1S 0.27553 186 2S 0.43776 187 3S 0.01173 188 4S -0.00085 189 5PX 0.00484 190 5PY 0.00116 191 5PZ 0.00334 192 6PX 0.00450 193 6PY 0.01286 194 6PZ 0.00939 195 7PX 0.00309 196 7PY -0.00162 197 7PZ 0.00239 198 8D 0 0.00059 199 8D+1 0.00054 200 8D-1 0.00052 201 8D+2 0.00046 202 8D-2 0.00062 203 9D 0 0.00065 204 9D+1 -0.00176 205 9D-1 0.00243 206 9D+2 -0.00048 207 9D-2 0.00060 208 7 H 1S 0.27935 209 2S 0.44456 210 3S 0.03876 211 4S -0.00128 212 5PX 0.00117 213 5PY 0.00490 214 5PZ 0.00324 215 6PX 0.00915 216 6PY 0.01317 217 6PZ 0.00421 218 7PX 0.00008 219 7PY 0.01007 220 7PZ -0.00337 221 8D 0 0.00075 222 8D+1 0.00034 223 8D-1 0.00052 224 8D+2 0.00061 225 8D-2 0.00051 226 9D 0 0.00135 227 9D+1 0.00088 228 9D-1 -0.00159 229 9D+2 0.00030 230 9D-2 0.00027 231 8 H 1S 0.27553 232 2S 0.43776 233 3S 0.01173 234 4S -0.00085 235 5PX 0.00484 236 5PY 0.00116 237 5PZ 0.00334 238 6PX 0.00450 239 6PY 0.01286 240 6PZ 0.00939 241 7PX 0.00309 242 7PY -0.00162 243 7PZ 0.00239 244 8D 0 0.00059 245 8D+1 0.00054 246 8D-1 0.00052 247 8D+2 0.00046 248 8D-2 0.00062 249 9D 0 0.00065 250 9D+1 -0.00176 251 9D-1 0.00243 252 9D+2 -0.00048 253 9D-2 0.00060 254 9 H 1S 0.27553 255 2S 0.43776 256 3S 0.01173 257 4S -0.00085 258 5PX 0.00484 259 5PY 0.00116 260 5PZ 0.00334 261 6PX 0.00450 262 6PY 0.01286 263 6PZ 0.00939 264 7PX 0.00309 265 7PY -0.00162 266 7PZ 0.00239 267 8D 0 0.00059 268 8D+1 0.00054 269 8D-1 0.00052 270 8D+2 0.00046 271 8D-2 0.00062 272 9D 0 0.00065 273 9D+1 -0.00176 274 9D-1 0.00243 275 9D+2 -0.00048 276 9D-2 0.00060 277 10 O 1S 1.95640 278 2S 0.98251 279 3S 0.25704 280 4S 0.69538 281 5S 0.12020 282 6PX 0.36115 283 6PY 0.52371 284 6PZ 0.41511 285 7PX 0.58864 286 7PY 0.79236 287 7PZ 0.65823 288 8PX 0.40849 289 8PY 0.52175 290 8PZ 0.25432 291 9PX 0.03330 292 9PY 0.06253 293 9PZ 0.00216 294 10D 0 0.00213 295 10D+1 0.00090 296 10D-1 0.00065 297 10D+2 0.00001 298 10D-2 0.00000 299 11D 0 0.00932 300 11D+1 0.00959 301 11D-1 0.00934 302 11D+2 0.00023 303 11D-2 0.00004 304 12D 0 0.00054 305 12D+1 0.00765 306 12D-1 0.01287 307 12D+2 0.00089 308 12D-2 0.00003 309 13F 0 0.00072 310 13F+1 0.00060 311 13F-1 0.00060 312 13F+2 0.00001 313 13F-2 0.00000 314 13F+3 0.00000 315 13F-3 0.00001 316 14F 0 -0.00089 317 14F+1 0.00118 318 14F-1 0.00258 319 14F+2 0.00025 320 14F-2 0.00004 321 14F+3 0.00001 322 14F-3 0.00006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.041556 0.153620 0.153620 -0.009748 -0.001726 -0.001726 2 C 0.153620 5.232258 0.043924 -0.004345 0.004463 0.004463 3 C 0.153620 0.043924 5.232258 0.406098 0.390105 0.390105 4 H -0.009748 -0.004345 0.406098 0.424135 -0.007105 -0.007105 5 H -0.001726 0.004463 0.390105 -0.007105 0.382377 0.005127 6 H -0.001726 0.004463 0.390105 -0.007105 0.005127 0.382377 7 H -0.009748 0.406098 -0.004345 -0.001505 -0.000187 -0.000187 8 H -0.001726 0.390105 0.004463 -0.000187 -0.000114 -0.002703 9 H -0.001726 0.390105 0.004463 -0.000187 -0.002703 -0.000114 10 O 0.116970 -0.031226 -0.031226 0.007898 -0.001950 -0.001950 7 8 9 10 1 C -0.009748 -0.001726 -0.001726 0.116970 2 C 0.406098 0.390105 0.390105 -0.031226 3 C -0.004345 0.004463 0.004463 -0.031226 4 H -0.001505 -0.000187 -0.000187 0.007898 5 H -0.000187 -0.000114 -0.002703 -0.001950 6 H -0.000187 -0.002703 -0.000114 -0.001950 7 H 0.424135 -0.007105 -0.007105 0.007898 8 H -0.007105 0.382377 0.005127 -0.001950 9 H -0.007105 0.005127 0.382377 -0.001950 10 O 0.007898 -0.001950 -0.001950 8.630133 Mulliken atomic charges: 1 1 C 0.560632 2 C -0.589466 3 C -0.589466 4 H 0.192050 5 H 0.231712 6 H 0.231712 7 H 0.192050 8 H 0.231712 9 H 0.231712 10 O -0.692648 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.560632 2 C 0.066008 3 C 0.066008 10 O -0.692648 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 292.1699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.0327 Tot= 4.0327 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2063 YY= -23.5562 ZZ= -29.7116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6184 YY= 2.2685 ZZ= -3.8869 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.0539 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0311 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3701 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.4700 YYYY= -196.2777 ZZZZ= -160.9073 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.0136 XXZZ= -28.1190 YYZZ= -58.8440 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.195578380347D+02 E-N=-6.897562456405D+02 KE= 1.919951058670D+02 Symmetry A1 KE= 1.400455110541D+02 Symmetry A2 KE= 2.069853807392D+00 Symmetry B1 KE= 5.691834023698D+00 Symmetry B2 KE= 4.418790698185D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.128866 29.021854 2 (A1)--O -10.274777 15.919668 3 (A1)--O -10.176007 15.918950 4 (B2)--O -10.175985 15.914256 5 (A1)--O -1.053086 2.693582 6 (A1)--O -0.775106 1.511538 7 (B2)--O -0.713979 1.370434 8 (A1)--O -0.539875 1.790715 9 (B2)--O -0.467083 1.343592 10 (B1)--O -0.464754 1.072148 11 (A1)--O -0.462347 1.673929 12 (A1)--O -0.403215 1.492519 13 (A2)--O -0.403137 1.034927 14 (B2)--O -0.384017 1.206571 15 (B1)--O -0.362118 1.773769 16 (B2)--O -0.264952 2.259101 17 (B1)--V -0.030431 1.702387 18 (A1)--V -0.010188 0.221995 19 (B2)--V 0.011602 0.147948 20 (A1)--V 0.020161 0.138871 21 (B1)--V 0.022942 0.208068 22 (B2)--V 0.038498 0.121710 23 (A1)--V 0.038640 0.183287 24 (A2)--V 0.045042 0.104846 25 (A1)--V 0.063678 0.171094 26 (B1)--V 0.070996 0.199001 27 (A1)--V 0.081336 0.341891 28 (B2)--V 0.084028 0.293013 29 (A1)--V 0.089664 0.297656 30 (B2)--V 0.091943 0.185329 31 (A2)--V 0.104000 0.198114 32 (B1)--V 0.104270 0.276593 33 (A1)--V 0.107563 0.458024 34 (B2)--V 0.112163 0.254503 35 (B1)--V 0.120905 0.373614 36 (B2)--V 0.133635 0.397138 37 (A2)--V 0.145230 0.589455 38 (A1)--V 0.148541 0.489310 39 (A1)--V 0.163426 0.335055 40 (B1)--V 0.175147 0.392270 41 (B2)--V 0.183373 0.487585 42 (A1)--V 0.202263 0.661599 43 (B2)--V 0.205223 0.486994 44 (A1)--V 0.206447 0.649006 45 (A1)--V 0.235553 0.604939 46 (B2)--V 0.249672 0.661911 47 (B1)--V 0.253415 0.552352 48 (A2)--V 0.262422 0.452994 49 (A1)--V 0.275985 0.872205 50 (B2)--V 0.278920 0.607619 51 (B1)--V 0.280325 0.519060 52 (A2)--V 0.282018 0.417187 53 (A1)--V 0.291883 0.606979 54 (B1)--V 0.292242 0.399004 55 (B2)--V 0.300576 0.533457 56 (A1)--V 0.313616 0.600729 57 (B1)--V 0.319332 0.785415 58 (A2)--V 0.326292 0.428429 59 (A1)--V 0.332695 0.543240 60 (A1)--V 0.334357 1.172173 61 (B2)--V 0.334358 0.854776 62 (A2)--V 0.341869 0.854725 63 (B1)--V 0.348932 0.527113 64 (B2)--V 0.353284 0.813345 65 (A1)--V 0.362426 0.747510 66 (B2)--V 0.367205 0.671222 67 (A1)--V 0.400486 0.660373 68 (B2)--V 0.406132 1.674587 69 (A2)--V 0.407023 0.530972 70 (A1)--V 0.415782 0.982462 71 (B2)--V 0.429000 0.555558 72 (A1)--V 0.439962 0.831218 73 (B1)--V 0.449030 0.583592 74 (B2)--V 0.462546 0.627540 75 (B1)--V 0.467985 1.044916 76 (A2)--V 0.495147 0.649173 77 (A1)--V 0.500385 0.756315 78 (B2)--V 0.516522 0.871152 79 (B1)--V 0.526342 0.979850 80 (B2)--V 0.535665 0.917096 81 (A1)--V 0.536831 2.079085 82 (A2)--V 0.537721 0.695367 83 (A1)--V 0.611572 1.455253 84 (B2)--V 0.619133 1.035525 85 (A1)--V 0.630397 1.114175 86 (A2)--V 0.640620 1.024273 87 (A1)--V 0.643375 1.190450 88 (B1)--V 0.666023 0.981007 89 (B2)--V 0.672556 1.532127 90 (A1)--V 0.672750 1.279438 91 (B2)--V 0.695214 1.263911 92 (B1)--V 0.697697 1.309574 93 (A2)--V 0.713074 1.272338 94 (B1)--V 0.726112 1.045753 95 (A1)--V 0.741042 1.210198 96 (B2)--V 0.745698 1.084178 97 (A1)--V 0.754158 1.255816 98 (B1)--V 0.762455 1.142979 99 (A1)--V 0.766219 1.447951 100 (A2)--V 0.769770 1.025430 101 (B2)--V 0.776935 1.516295 102 (A2)--V 0.796874 1.123316 103 (B2)--V 0.801035 1.208436 104 (B1)--V 0.813973 1.049074 105 (A1)--V 0.821324 1.503731 106 (A1)--V 0.857092 1.228699 107 (A1)--V 0.865003 1.569310 108 (A2)--V 0.865743 1.094935 109 (B1)--V 0.874728 1.289276 110 (A2)--V 0.890876 1.302113 111 (B2)--V 0.894188 1.245501 112 (A1)--V 0.926453 1.620305 113 (B1)--V 0.926562 1.287100 114 (B2)--V 0.929025 1.239883 115 (B1)--V 0.952777 1.469053 116 (B2)--V 0.957095 1.301322 117 (A1)--V 0.974015 1.272279 118 (B1)--V 0.981850 1.333723 119 (A2)--V 0.988631 1.198138 120 (B2)--V 1.006678 1.374354 121 (A1)--V 1.019413 1.468866 122 (B2)--V 1.035208 1.394492 123 (A2)--V 1.042524 1.336640 124 (A1)--V 1.075587 1.311740 125 (B1)--V 1.092143 1.288550 126 (B2)--V 1.101123 1.363870 127 (A1)--V 1.104495 1.430188 128 (B2)--V 1.118484 1.468741 129 (B1)--V 1.120748 1.320824 130 (A2)--V 1.133132 1.361663 131 (A1)--V 1.138348 1.577177 132 (B1)--V 1.161560 1.941956 133 (A1)--V 1.162120 1.729521 134 (A2)--V 1.188354 1.416177 135 (B2)--V 1.204235 1.658790 136 (A1)--V 1.240687 1.680906 137 (B2)--V 1.254477 1.790409 138 (A2)--V 1.271731 1.521814 139 (B1)--V 1.306169 1.686102 140 (B2)--V 1.311082 1.832187 141 (A2)--V 1.313523 1.679629 142 (A1)--V 1.328544 2.098654 143 (A1)--V 1.349564 1.906786 144 (B2)--V 1.356463 1.900311 145 (B1)--V 1.361179 1.934178 146 (A1)--V 1.389808 1.924843 147 (A2)--V 1.402253 2.137513 148 (B2)--V 1.413902 2.044789 149 (A1)--V 1.415268 2.020136 150 (B1)--V 1.444282 2.020644 151 (B1)--V 1.468450 1.959713 152 (B2)--V 1.474729 2.254910 153 (A1)--V 1.485771 2.302675 154 (A2)--V 1.490459 1.848673 155 (A1)--V 1.514999 2.237657 156 (B2)--V 1.522034 2.035057 157 (A1)--V 1.556984 2.425980 158 (B2)--V 1.577938 2.253418 159 (A2)--V 1.580965 2.100718 160 (B1)--V 1.581097 2.143236 161 (B1)--V 1.591153 2.180650 162 (B2)--V 1.627986 2.134079 163 (A1)--V 1.637084 2.271573 164 (B2)--V 1.658048 2.439242 165 (A2)--V 1.670363 2.183610 166 (A1)--V 1.676050 2.651161 167 (B1)--V 1.728469 2.513361 168 (A2)--V 1.731980 2.369169 169 (B2)--V 1.749802 2.302929 170 (A1)--V 1.769106 2.418781 171 (B2)--V 1.772323 2.344345 172 (A1)--V 1.802173 2.516490 173 (B1)--V 1.827946 2.421068 174 (B2)--V 1.873396 2.696048 175 (A2)--V 1.873399 2.305208 176 (B1)--V 1.944274 2.499790 177 (A1)--V 1.970598 2.612587 178 (B1)--V 1.987253 2.400266 179 (B2)--V 1.989552 2.425313 180 (A2)--V 1.990990 2.457376 181 (B2)--V 2.009893 2.539454 182 (A1)--V 2.015144 2.603696 183 (A2)--V 2.039943 2.551552 184 (B1)--V 2.078072 2.666756 185 (A1)--V 2.098435 3.101798 186 (B2)--V 2.118336 2.864589 187 (A2)--V 2.152552 2.720821 188 (A1)--V 2.176601 3.074660 189 (B1)--V 2.234301 2.801055 190 (A1)--V 2.242264 3.099191 191 (B2)--V 2.274440 3.064495 192 (B1)--V 2.350914 3.066340 193 (A1)--V 2.383598 3.185806 194 (A2)--V 2.385050 2.960642 195 (B2)--V 2.395495 3.310250 196 (B2)--V 2.417148 3.496619 197 (A1)--V 2.502199 3.467193 198 (B2)--V 2.518888 3.852701 199 (A1)--V 2.564348 4.463717 200 (B1)--V 2.654391 3.968099 201 (A1)--V 2.673179 3.703403 202 (A2)--V 2.726836 3.355109 203 (B2)--V 2.814121 4.447398 204 (B2)--V 2.827332 4.793381 205 (A1)--V 2.830017 4.706326 206 (B1)--V 2.861560 4.685129 207 (A1)--V 2.988739 4.773266 208 (B1)--V 3.038166 4.155154 209 (A2)--V 3.073213 4.466830 210 (B2)--V 3.081371 4.448874 211 (A1)--V 3.101077 4.623902 212 (B2)--V 3.123902 4.258474 213 (A1)--V 3.139848 4.668838 214 (A2)--V 3.155431 4.410427 215 (B1)--V 3.190601 4.734840 216 (B1)--V 3.228751 4.293685 217 (B2)--V 3.273882 4.493968 218 (A2)--V 3.282521 4.203419 219 (B1)--V 3.288904 4.358616 220 (A1)--V 3.298520 4.776978 221 (B2)--V 3.347435 4.751749 222 (A1)--V 3.357863 4.637990 223 (A2)--V 3.377223 4.458445 224 (B2)--V 3.379168 4.404924 225 (B1)--V 3.388569 4.482715 226 (A2)--V 3.459746 4.713322 227 (A1)--V 3.467675 5.130173 228 (A1)--V 3.527745 5.436970 229 (B2)--V 3.549718 5.080820 230 (A1)--V 3.574086 5.147669 231 (B1)--V 3.582426 5.500229 232 (A2)--V 3.613901 4.883246 233 (A2)--V 3.633598 5.022002 234 (B2)--V 3.635739 5.034065 235 (B1)--V 3.638284 4.835786 236 (A1)--V 3.661491 4.847288 237 (B2)--V 3.716379 5.093995 238 (B1)--V 3.722691 4.639553 239 (A1)--V 3.746321 5.786718 240 (B2)--V 3.756213 5.234199 241 (A1)--V 3.809997 5.327572 242 (A2)--V 3.811651 4.500739 243 (B1)--V 3.824304 5.080893 244 (A1)--V 3.847191 5.213632 245 (B1)--V 3.852742 5.067934 246 (B2)--V 3.857860 5.010338 247 (A2)--V 3.900153 5.233128 248 (A2)--V 3.940307 4.643873 249 (A1)--V 3.970652 5.642794 250 (B1)--V 4.028476 5.433076 251 (B2)--V 4.057041 5.489948 252 (A1)--V 4.100242 5.543060 253 (B1)--V 4.126788 5.005991 254 (B2)--V 4.136052 5.472659 255 (A2)--V 4.145080 5.049286 256 (A1)--V 4.197472 6.119490 257 (B2)--V 4.207659 5.127107 258 (B1)--V 4.300268 5.642137 259 (A1)--V 4.301085 5.341084 260 (A1)--V 4.319069 5.958902 261 (B2)--V 4.351616 5.668002 262 (B2)--V 4.403266 5.562952 263 (A2)--V 4.428423 5.295240 264 (A1)--V 4.448191 5.841975 265 (A1)--V 4.478292 6.248602 266 (A2)--V 4.494010 5.681884 267 (B1)--V 4.497584 6.044695 268 (B2)--V 4.507933 5.718502 269 (B1)--V 4.542882 6.568888 270 (B2)--V 4.596064 6.132561 271 (A1)--V 4.620985 6.490979 272 (B2)--V 4.644187 5.802175 273 (A1)--V 4.721044 5.779104 274 (B1)--V 4.815257 5.573711 275 (A1)--V 4.832861 5.964084 276 (A2)--V 4.861653 5.682279 277 (B2)--V 4.867860 6.780216 278 (B1)--V 4.894998 6.843709 279 (A2)--V 4.910186 5.749422 280 (A2)--V 4.978440 5.849671 281 (B2)--V 5.012217 6.362722 282 (A1)--V 5.018400 6.227287 283 (B1)--V 5.054070 6.088375 284 (B2)--V 5.058389 6.675292 285 (A1)--V 5.118878 6.432908 286 (B2)--V 5.174709 6.925841 287 (A2)--V 5.258586 6.177224 288 (B1)--V 5.268802 6.228761 289 (A2)--V 5.337841 6.172815 290 (A1)--V 5.361147 7.182740 291 (B1)--V 5.367601 6.389729 292 (B2)--V 5.383150 6.790100 293 (A1)--V 5.479767 7.633559 294 (B2)--V 5.551856 7.404237 295 (B2)--V 5.616424 7.135711 296 (A1)--V 5.629523 7.159353 297 (B1)--V 5.755750 7.115333 298 (B2)--V 5.761412 7.920796 299 (A1)--V 5.771313 7.092941 300 (A2)--V 5.773088 7.108436 301 (B2)--V 5.887022 7.262945 302 (A1)--V 5.981438 8.507158 303 (B1)--V 6.195836 7.568133 304 (B2)--V 6.279342 7.659518 305 (A2)--V 6.304960 7.649373 306 (A1)--V 6.338316 7.718897 307 (B1)--V 6.359591 7.697287 308 (B2)--V 6.375512 7.687889 309 (A2)--V 6.559396 8.043695 310 (A1)--V 6.587784 8.148008 311 (B1)--V 6.769949 8.348987 312 (A1)--V 6.824513 9.913076 313 (A2)--V 6.918393 9.816200 314 (B2)--V 7.012766 8.725547 315 (A1)--V 7.068395 9.853132 316 (B1)--V 7.140503 10.219387 317 (A1)--V 7.278752 10.837261 318 (B2)--V 7.398439 10.465604 319 (A1)--V 14.427920 38.518182 320 (A1)--V 16.145609 40.627035 321 (B2)--V 16.451719 40.417557 322 (A1)--V 18.552730 45.048416 Total kinetic energy from orbitals= 1.919951058670D+02 1\1\GINC-CND26\FOpt\RB3LYP\Aug-CC-pVTZ\C3H6O1\POBMABEJ\18-Jan-2012\0\\ #b3lyp/aug-cc-pVTZ opt SCRF=(IEFPCM,solvent=ethanol) SCF(maxCyc=200,co nver=8) 5D 7F gfinput pop=full\\Zn12S12 K testing with B3LYP/SBKJ(d) a nd 6-311+G*\\0,1\C,0.,0.,0.1773939735\C,0.,1.2840467658,-0.6134189952\ C,0.,-1.2840467658,-0.6134189952\H,0.,-2.143518236,0.0514859408\H,-0.8 759635461,-1.3203353862,-1.2640678879\H,0.8759635461,-1.3203353862,-1. 2640678879\H,0.,2.143518236,0.0514859408\H,0.8759635461,1.3203353862,- 1.2640678879\H,-0.8759635461,1.3203353862,-1.2640678879\O,0.,0.,1.3950 116869\\Version=IA64L-G09RevB.01\State=1-A1\HF=-193.2429558\RMSD=5.720 e-09\RMSF=4.064e-05\Dipole=0.,0.,-1.5866027\Quadrupole=1.2032526,1.686 5407,-2.8897933,0.,0.,0.\PG=C02V [C2(C1O1),SGV(C2H2),X(H4)]\\@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 3 minutes 0.0 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 15:14:30 2012.