Entering Gaussian System, Link 0=g09 Input=azetona-b3lyp-acct-ziklohexano.com Output=azetona-b3lyp-acct-ziklohexano.log Initial command: /usr/local//g09l/l1.exe /scratch/pobmabej/GAUSS_25585.arina/Gau-16497.inp -scrdir=/scratch/pobmabej/GAUSS_25585.arina/ Entering Link 1 = /usr/local//g09l/l1.exe PID= 16498. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA64L-G09RevB.01 12-Aug-2010 18-Jan-2012 ****************************************** %mem=7520mb %nprocshared=8 Will use up to 8 processors via shared memory. %Chk=azetona-b3lyp-acct-gas ---------------------------------------------------------------------- #b3lyp/aug-cc-pVTZ opt SCRF=(IEFPCM,solvent=cyclohexane) SCF(maxCyc=20 0,conver=8) 5D 7F gfinput ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,8=11,11=2,16=1,24=10,25=1,30=1,70=2201,71=1,72=17,74=-5/1,2,3; 4//1; 5/5=2,6=8,7=200,38=5,53=17/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,8=11,11=2,16=1,25=1,30=1,70=2205,71=1,72=17,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=8,7=200,38=5,53=17/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+G* ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.18277 C 0. -1.28636 -0.61112 C 0. 1.28636 -0.61112 H 0. 2.14307 0.0572 H 0.87647 1.32597 -1.26137 H -0.87647 1.32597 -1.26137 H 0. -2.14307 0.0572 H -0.87647 -1.32597 -1.26137 H 0.87647 -1.32597 -1.26137 O 0. 0. 1.39598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5116 estimate D2E/DX2 ! ! R2 R(1,3) 1.5116 estimate D2E/DX2 ! ! R3 R(1,10) 1.2132 estimate D2E/DX2 ! ! R4 R(2,7) 1.0866 estimate D2E/DX2 ! ! R5 R(2,8) 1.0921 estimate D2E/DX2 ! ! R6 R(2,9) 1.0921 estimate D2E/DX2 ! ! R7 R(3,4) 1.0866 estimate D2E/DX2 ! ! R8 R(3,5) 1.0921 estimate D2E/DX2 ! ! R9 R(3,6) 1.0921 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.6379 estimate D2E/DX2 ! ! A2 A(2,1,10) 121.681 estimate D2E/DX2 ! ! A3 A(3,1,10) 121.681 estimate D2E/DX2 ! ! A4 A(1,2,7) 110.3613 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.0955 estimate D2E/DX2 ! ! A6 A(1,2,9) 110.0955 estimate D2E/DX2 ! ! A7 A(7,2,8) 109.7329 estimate D2E/DX2 ! ! A8 A(7,2,9) 109.7329 estimate D2E/DX2 ! ! A9 A(8,2,9) 106.7554 estimate D2E/DX2 ! ! A10 A(1,3,4) 110.3613 estimate D2E/DX2 ! ! A11 A(1,3,5) 110.0955 estimate D2E/DX2 ! ! A12 A(1,3,6) 110.0955 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.7329 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.7329 estimate D2E/DX2 ! ! A15 A(5,3,6) 106.7554 estimate D2E/DX2 ! ! D1 D(3,1,2,7) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,8) -58.717 estimate D2E/DX2 ! ! D3 D(3,1,2,9) 58.717 estimate D2E/DX2 ! ! D4 D(10,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(10,1,2,8) 121.283 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -121.283 estimate D2E/DX2 ! ! D7 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,3,5) -58.717 estimate D2E/DX2 ! ! D9 D(2,1,3,6) 58.717 estimate D2E/DX2 ! ! D10 D(10,1,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(10,1,3,5) 121.283 estimate D2E/DX2 ! ! D12 D(10,1,3,6) -121.283 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 0.182765 2 6 0 0.000000 -1.286355 -0.611116 3 6 0 0.000000 1.286355 -0.611116 4 1 0 0.000000 2.143067 0.057201 5 1 0 0.876472 1.325970 -1.261365 6 1 0 -0.876472 1.325970 -1.261365 7 1 0 0.000000 -2.143067 0.057201 8 1 0 -0.876472 -1.325970 -1.261365 9 1 0 0.876472 -1.325970 -1.261365 10 8 0 0.000000 0.000000 1.395982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511607 0.000000 3 C 1.511607 2.572710 0.000000 4 H 2.146742 3.493935 1.086556 0.000000 5 H 2.147536 2.831125 1.092061 1.781703 0.000000 6 H 2.147536 2.831125 1.092061 1.781703 1.752944 7 H 2.146742 1.086556 3.493935 4.286134 3.813271 8 H 2.147536 1.092061 2.831125 3.813271 3.178930 9 H 2.147536 1.092061 2.831125 3.813271 2.651940 10 O 1.213217 2.383936 2.383936 2.526870 3.096432 6 7 8 9 10 6 H 0.000000 7 H 3.813271 0.000000 8 H 2.651940 1.781703 0.000000 9 H 3.178930 1.781703 1.752944 0.000000 10 O 3.096432 2.526870 3.096432 3.096432 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 0.182765 2 6 0 0.000000 1.286355 -0.611116 3 6 0 0.000000 -1.286355 -0.611116 4 1 0 0.000000 -2.143067 0.057201 5 1 0 -0.876472 -1.325970 -1.261365 6 1 0 0.876472 -1.325970 -1.261365 7 1 0 0.000000 2.143067 0.057201 8 1 0 0.876472 1.325970 -1.261365 9 1 0 -0.876472 1.325970 -1.261365 10 8 0 0.000000 0.000000 1.395982 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1807791 8.5432951 4.9256333 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 119.5275111299 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 : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.000000 0.000000 0.182765 2 C 2 1.925 1.100 0.000000 1.286355 -0.611116 3 C 3 1.925 1.100 0.000000 -1.286355 -0.611116 4 H 4 1.443 1.100 0.000000 -2.143067 0.057201 5 H 5 1.443 1.100 -0.876472 -1.325970 -1.261365 6 H 6 1.443 1.100 0.876472 -1.325970 -1.261365 7 H 7 1.443 1.100 0.000000 2.143067 0.057201 8 H 8 1.443 1.100 0.876472 1.325970 -1.261365 9 H 9 1.443 1.100 -0.876472 1.325970 -1.261365 10 O 10 1.750 1.100 0.000000 0.000000 1.395982 ------------------------------------------------------------------------------ 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) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B2) (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 = 0.00569 SCF Done: E(RB3LYP) = -193.238905263 A.U. after 10 cycles Convg = 0.9125D-08 -V/T = 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (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) (A2) (A1) (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) (B2) (B1) (A2) (A1) (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 -- -19.12484 -10.27210 -10.17954 -10.17952 -1.05077 Alpha occ. eigenvalues -- -0.77615 -0.71653 -0.53967 -0.46796 -0.46666 Alpha occ. eigenvalues -- -0.46031 -0.40782 -0.40389 -0.38601 -0.36071 Alpha occ. eigenvalues -- -0.26071 Alpha virt. eigenvalues -- -0.02869 -0.01417 0.00910 0.01882 0.02148 Alpha virt. eigenvalues -- 0.03746 0.03796 0.04127 0.06337 0.07252 Alpha virt. eigenvalues -- 0.07648 0.08346 0.08857 0.09021 0.10086 Alpha virt. eigenvalues -- 0.10359 0.10659 0.10987 0.11558 0.13211 Alpha virt. eigenvalues -- 0.13895 0.14704 0.16955 0.18145 0.18175 Alpha virt. eigenvalues -- 0.20248 0.20607 0.20871 0.23210 0.24993 Alpha virt. eigenvalues -- 0.25037 0.26088 0.27107 0.27608 0.27727 Alpha virt. eigenvalues -- 0.27765 0.28814 0.28925 0.29891 0.31117 Alpha virt. eigenvalues -- 0.31347 0.32244 0.33032 0.33039 0.33388 Alpha virt. eigenvalues -- 0.33706 0.34744 0.35162 0.35870 0.36532 Alpha virt. eigenvalues -- 0.39976 0.40362 0.40394 0.41602 0.42512 Alpha virt. eigenvalues -- 0.43550 0.44574 0.45809 0.46648 0.49448 Alpha virt. eigenvalues -- 0.49957 0.51613 0.52564 0.53343 0.53498 Alpha virt. eigenvalues -- 0.54333 0.60880 0.62205 0.63118 0.63708 Alpha virt. eigenvalues -- 0.63943 0.66297 0.66831 0.67125 0.69165 Alpha virt. eigenvalues -- 0.69422 0.70936 0.73132 0.74086 0.74258 Alpha virt. eigenvalues -- 0.75478 0.75736 0.76494 0.76557 0.77272 Alpha virt. eigenvalues -- 0.79247 0.80119 0.81046 0.82087 0.85536 Alpha virt. eigenvalues -- 0.86600 0.86744 0.87352 0.88727 0.89139 Alpha virt. eigenvalues -- 0.92133 0.92320 0.93189 0.94875 0.95385 Alpha virt. eigenvalues -- 0.97142 0.97640 0.98756 1.00390 1.01971 Alpha virt. eigenvalues -- 1.03141 1.03771 1.07066 1.08704 1.09757 Alpha virt. eigenvalues -- 1.10152 1.11571 1.11594 1.12910 1.13917 Alpha virt. eigenvalues -- 1.16146 1.16386 1.18072 1.20110 1.23687 Alpha virt. eigenvalues -- 1.25539 1.26280 1.30402 1.30444 1.30859 Alpha virt. eigenvalues -- 1.32445 1.34748 1.35373 1.35867 1.38658 Alpha virt. eigenvalues -- 1.39978 1.41070 1.41474 1.44182 1.46314 Alpha virt. eigenvalues -- 1.47376 1.48497 1.48529 1.51138 1.51566 Alpha virt. eigenvalues -- 1.55306 1.57483 1.57797 1.57849 1.58922 Alpha virt. eigenvalues -- 1.62327 1.63457 1.65438 1.66396 1.67430 Alpha virt. eigenvalues -- 1.72225 1.72652 1.74571 1.76662 1.77064 Alpha virt. eigenvalues -- 1.79958 1.82435 1.87004 1.87292 1.94163 Alpha virt. eigenvalues -- 1.96575 1.98403 1.98640 1.98737 2.00450 Alpha virt. eigenvalues -- 2.01017 2.03569 2.08010 2.09977 2.11809 Alpha virt. eigenvalues -- 2.14963 2.18020 2.23743 2.24330 2.27437 Alpha virt. eigenvalues -- 2.35809 2.38977 2.39050 2.39687 2.41812 Alpha virt. eigenvalues -- 2.50550 2.51984 2.56861 2.65733 2.67204 Alpha virt. eigenvalues -- 2.73473 2.81672 2.82273 2.82643 2.86158 Alpha virt. eigenvalues -- 2.98581 3.03286 3.07190 3.07887 3.09854 Alpha virt. eigenvalues -- 3.12231 3.13925 3.15356 3.18891 3.22615 Alpha virt. eigenvalues -- 3.27051 3.27949 3.28306 3.29837 3.34358 Alpha virt. eigenvalues -- 3.35548 3.37194 3.37525 3.38409 3.45402 Alpha virt. eigenvalues -- 3.46491 3.52715 3.54644 3.57628 3.57767 Alpha virt. eigenvalues -- 3.61037 3.62957 3.63160 3.63466 3.65641 Alpha virt. eigenvalues -- 3.71610 3.71747 3.74686 3.75328 3.80622 Alpha virt. eigenvalues -- 3.80837 3.82248 3.84564 3.85125 3.85320 Alpha virt. eigenvalues -- 3.89698 3.93430 3.97106 4.02578 4.05365 Alpha virt. eigenvalues -- 4.09351 4.12429 4.12928 4.14103 4.20132 Alpha virt. eigenvalues -- 4.20182 4.29362 4.29594 4.32164 4.34830 Alpha virt. eigenvalues -- 4.39731 4.41863 4.44244 4.47600 4.48913 Alpha virt. eigenvalues -- 4.49351 4.50279 4.54657 4.59132 4.61831 Alpha virt. eigenvalues -- 4.64029 4.71399 4.81079 4.83176 4.85740 Alpha virt. eigenvalues -- 4.86076 4.89244 4.90462 4.97562 5.01132 Alpha virt. eigenvalues -- 5.01506 5.04752 5.05644 5.10946 5.17015 Alpha virt. eigenvalues -- 5.25412 5.26353 5.32809 5.35497 5.36104 Alpha virt. eigenvalues -- 5.38202 5.47425 5.54989 5.60974 5.62142 Alpha virt. eigenvalues -- 5.75016 5.75034 5.76622 5.76661 5.88164 Alpha virt. eigenvalues -- 5.98139 6.20285 6.28538 6.29994 6.33521 Alpha virt. eigenvalues -- 6.35489 6.37173 6.56736 6.59668 6.78008 Alpha virt. eigenvalues -- 6.83111 6.92543 7.02352 7.07729 7.14622 Alpha virt. eigenvalues -- 7.28912 7.40337 14.50028 16.14372 16.43242 Alpha virt. eigenvalues -- 18.52694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008725 0.165820 0.165820 -0.011493 -0.002772 -0.002772 2 C 0.165820 5.230072 0.044683 -0.002765 0.003069 0.003069 3 C 0.165820 0.044683 5.230072 0.403300 0.393841 0.393841 4 H -0.011493 -0.002765 0.403300 0.430885 -0.011207 -0.011207 5 H -0.002772 0.003069 0.393841 -0.011207 0.391087 0.006191 6 H -0.002772 0.003069 0.393841 -0.011207 0.006191 0.391087 7 H -0.011493 0.403300 -0.002765 -0.002083 0.000213 0.000213 8 H -0.002772 0.393841 0.003069 0.000213 -0.000193 -0.003215 9 H -0.002772 0.393841 0.003069 0.000213 -0.003215 -0.000193 10 O 0.128924 -0.042342 -0.042342 0.014409 -0.003048 -0.003048 7 8 9 10 1 C -0.011493 -0.002772 -0.002772 0.128924 2 C 0.403300 0.393841 0.393841 -0.042342 3 C -0.002765 0.003069 0.003069 -0.042342 4 H -0.002083 0.000213 0.000213 0.014409 5 H 0.000213 -0.000193 -0.003215 -0.003048 6 H 0.000213 -0.003215 -0.000193 -0.003048 7 H 0.430885 -0.011207 -0.011207 0.014409 8 H -0.011207 0.391087 0.006191 -0.003048 9 H -0.011207 0.006191 0.391087 -0.003048 10 O 0.014409 -0.003048 -0.003048 8.602354 Mulliken atomic charges: 1 1 C 0.564786 2 C -0.592589 3 C -0.592589 4 H 0.189737 5 H 0.226035 6 H 0.226035 7 H 0.189737 8 H 0.226035 9 H 0.226035 10 O -0.663220 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.564786 2 C 0.049217 3 C 0.049217 10 O -0.663220 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 292.5989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.4458 Tot= 3.4458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3356 YY= -23.7089 ZZ= -29.5063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5147 YY= 2.1414 ZZ= -3.6560 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.7541 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5094 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2339 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.9252 YYYY= -198.1926 ZZZZ= -159.2966 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.4408 XXZZ= -28.2907 YYZZ= -59.3360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.195275111299D+02 E-N=-6.896659617257D+02 KE= 1.920020502692D+02 Symmetry A1 KE= 1.400759232338D+02 Symmetry A2 KE= 2.062498353810D+00 Symmetry B1 KE= 5.669483083037D+00 Symmetry B2 KE= 4.419414559859D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000050859 2 6 0.000000000 0.000014458 -0.000008007 3 6 0.000000000 -0.000014458 -0.000008007 4 1 0.000000000 0.000010516 -0.000000291 5 1 -0.000002127 -0.000000301 0.000017404 6 1 0.000002127 -0.000000301 0.000017404 7 1 0.000000000 -0.000010516 -0.000000291 8 1 0.000002127 0.000000301 0.000017404 9 1 -0.000002127 0.000000301 0.000017404 10 8 0.000000000 0.000000000 -0.000103881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103881 RMS 0.000022639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103881 RMS 0.000020045 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 --- 0.00612 0.00612 0.00612 0.07215 0.07215 Eigenvalues --- 0.07401 0.07401 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.25000 0.25000 Eigenvalues --- 0.31189 0.31189 0.34576 0.34576 0.34576 Eigenvalues --- 0.34576 0.35214 0.35214 0.98453 RFO step: Lambda=-2.80260033D-08 EMin= 6.12406867D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.90D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85652 -0.00002 0.00000 -0.00006 -0.00006 2.85647 R2 2.85652 -0.00002 0.00000 -0.00006 -0.00006 2.85647 R3 2.29265 -0.00010 0.00000 -0.00011 -0.00011 2.29254 R4 2.05329 0.00001 0.00000 0.00002 0.00002 2.05332 R5 2.06370 -0.00001 0.00000 -0.00003 -0.00003 2.06366 R6 2.06370 -0.00001 0.00000 -0.00003 -0.00003 2.06366 R7 2.05329 0.00001 0.00000 0.00002 0.00002 2.05332 R8 2.06370 -0.00001 0.00000 -0.00003 -0.00003 2.06366 R9 2.06370 -0.00001 0.00000 -0.00003 -0.00003 2.06366 A1 2.03572 0.00003 0.00000 0.00012 0.00012 2.03584 A2 2.12373 -0.00002 0.00000 -0.00006 -0.00006 2.12367 A3 2.12373 -0.00002 0.00000 -0.00006 -0.00006 2.12367 A4 1.92617 0.00001 0.00000 0.00004 0.00004 1.92621 A5 1.92153 -0.00001 0.00000 -0.00004 -0.00004 1.92149 A6 1.92153 -0.00001 0.00000 -0.00004 -0.00004 1.92149 A7 1.91520 0.00000 0.00000 -0.00004 -0.00004 1.91516 A8 1.91520 0.00000 0.00000 -0.00004 -0.00004 1.91516 A9 1.86323 0.00001 0.00000 0.00012 0.00012 1.86335 A10 1.92617 0.00001 0.00000 0.00004 0.00004 1.92621 A11 1.92153 -0.00001 0.00000 -0.00004 -0.00004 1.92149 A12 1.92153 -0.00001 0.00000 -0.00004 -0.00004 1.92149 A13 1.91520 0.00000 0.00000 -0.00004 -0.00004 1.91516 A14 1.91520 0.00000 0.00000 -0.00004 -0.00004 1.91516 A15 1.86323 0.00001 0.00000 0.00012 0.00012 1.86335 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02481 0.00000 0.00000 -0.00005 -0.00005 -1.02486 D3 1.02481 0.00000 0.00000 0.00005 0.00005 1.02486 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.11679 0.00000 0.00000 -0.00005 -0.00005 2.11673 D6 -2.11679 0.00000 0.00000 0.00005 0.00005 -2.11673 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02481 0.00000 0.00000 -0.00005 -0.00005 -1.02486 D9 1.02481 0.00000 0.00000 0.00005 0.00005 1.02486 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11679 0.00000 0.00000 -0.00005 -0.00005 2.11673 D12 -2.11679 0.00000 0.00000 0.00005 0.00005 -2.11673 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.401300D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5116 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5116 -DE/DX = 0.0 ! ! R3 R(1,10) 1.2132 -DE/DX = -0.0001 ! ! R4 R(2,7) 1.0866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0921 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0921 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0921 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.6379 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.681 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.681 -DE/DX = 0.0 ! ! A4 A(1,2,7) 110.3613 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.0955 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.0955 -DE/DX = 0.0 ! ! A7 A(7,2,8) 109.7329 -DE/DX = 0.0 ! ! A8 A(7,2,9) 109.7329 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.7554 -DE/DX = 0.0 ! ! A10 A(1,3,4) 110.3613 -DE/DX = 0.0 ! ! A11 A(1,3,5) 110.0955 -DE/DX = 0.0 ! ! A12 A(1,3,6) 110.0955 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.7329 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.7329 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.7554 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -58.717 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) 58.717 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) 121.283 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -121.283 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,3,5) -58.717 -DE/DX = 0.0 ! ! D9 D(2,1,3,6) 58.717 -DE/DX = 0.0 ! ! D10 D(10,1,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(10,1,3,5) 121.283 -DE/DX = 0.0 ! ! D12 D(10,1,3,6) -121.283 -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 0.182765 2 6 0 0.000000 -1.286355 -0.611116 3 6 0 0.000000 1.286355 -0.611116 4 1 0 0.000000 2.143067 0.057201 5 1 0 0.876472 1.325970 -1.261365 6 1 0 -0.876472 1.325970 -1.261365 7 1 0 0.000000 -2.143067 0.057201 8 1 0 -0.876472 -1.325970 -1.261365 9 1 0 0.876472 -1.325970 -1.261365 10 8 0 0.000000 0.000000 1.395982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511607 0.000000 3 C 1.511607 2.572710 0.000000 4 H 2.146742 3.493935 1.086556 0.000000 5 H 2.147536 2.831125 1.092061 1.781703 0.000000 6 H 2.147536 2.831125 1.092061 1.781703 1.752944 7 H 2.146742 1.086556 3.493935 4.286134 3.813271 8 H 2.147536 1.092061 2.831125 3.813271 3.178930 9 H 2.147536 1.092061 2.831125 3.813271 2.651940 10 O 1.213217 2.383936 2.383936 2.526870 3.096432 6 7 8 9 10 6 H 0.000000 7 H 3.813271 0.000000 8 H 2.651940 1.781703 0.000000 9 H 3.178930 1.781703 1.752944 0.000000 10 O 3.096432 2.526870 3.096432 3.096432 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 0.182765 2 6 0 0.000000 1.286355 -0.611116 3 6 0 0.000000 -1.286355 -0.611116 4 1 0 0.000000 -2.143067 0.057201 5 1 0 -0.876472 -1.325970 -1.261365 6 1 0 0.876472 -1.325970 -1.261365 7 1 0 0.000000 2.143067 0.057201 8 1 0 0.876472 1.325970 -1.261365 9 1 0 -0.876472 1.325970 -1.261365 10 8 0 0.000000 0.000000 1.395982 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1807791 8.5432951 4.9256333 1\1\GINC-CND41\FOpt\RB3LYP\Aug-CC-pVTZ\C3H6O1\POBMABEJ\18-Jan-2012\0\\ #b3lyp/aug-cc-pVTZ opt SCRF=(IEFPCM,solvent=cyclohexane) SCF(maxCyc=20 0,conver=8) 5D 7F gfinput\\Zn12S12 K testing with B3LYP/SBKJ(d) and 6- 311+G*\\0,1\C,0.,0.,0.182765\C,0.,-1.286355,-0.611116\C,0.,1.286355,-0 .611116\H,0.,2.143067,0.057201\H,0.876472,1.32597,-1.261365\H,-0.87647 2,1.32597,-1.261365\H,0.,-2.143067,0.057201\H,-0.876472,-1.32597,-1.26 1365\H,0.876472,-1.32597,-1.261365\O,0.,0.,1.395982\\Version=IA64L-G09 RevB.01\State=1-A1\HF=-193.2389053\RMSD=9.125e-09\RMSF=2.264e-05\Dipol e=0.,0.,-1.3556657\Quadrupole=1.1261384,1.5920445,-2.7181829,0.,0.,0.\ PG=C02V [C2(C1O1),SGV(C2H2),X(H4)]\\@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 16:40:26 2012.