Entering Gaussian System, Link 0=g09 Input=azetona-b3lyp-acct-kloroformo.com Output=azetona-b3lyp-acct-kloroformo.log Initial command: /usr/local//g09l/l1.exe /scratch/pobmabej/GAUSS_25567.arina/Gau-1582.inp -scrdir=/scratch/pobmabej/GAUSS_25567.arina/ Entering Link 1 = /usr/local//g09l/l1.exe PID= 1583. 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-kloroformo ---------------------------------------------------------------------- #b3lyp/aug-cc-pVTZ opt SCRF=(IEFPCM,read) guess=read geom=checkpoint S CF(maxCyc=200,conver=8) 5D 7F gfinput ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,29=2,38=1,40=2/1,3; 2/9=110,12=2,40=1/2; 3/5=16,6=1,7=10,8=11,11=2,14=-4,16=1,24=10,25=1,30=1,70=2203,71=1,72=1,74=-5,116=-2/1,2,3; 4/5=1/1; 5/5=2,6=8,7=200,38=6/2; 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=2,14=-2,16=1,25=1,30=1,70=2205,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=8,7=200,38=5/2; 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* ------------------------------------------------- Redundant internal coordinates taken from checkpoint file: azetona-b3lyp-acct-kloroformo.chk Charge = 0 Multiplicity = 1 C,0,-0.0000000586,0.1811218132,0. C,0,1.2745750027,-0.6100195864,-0.0000000132 C,0,-1.2745748234,-0.6100198248,-0.0000000159 H,0,-2.1391183092,0.0447287478,-0.0000000165 H,0,-1.3009920293,-1.2607480109,-0.8727811141 H,0,-1.3009920372,-1.2607481287,0.8727811665 H,0,2.139118341,0.0447291633,-0.0000000193 H,0,1.3009923348,-1.260747845,0.8727812366 H,0,1.3009923318,-1.2607477876,-0.8727811925 O,0,-0.0000001695,1.3983799312,0.0000000153 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5001 estimate D2E/DX2 ! ! R2 R(1,3) 1.5001 estimate D2E/DX2 ! ! R3 R(1,10) 1.2173 estimate D2E/DX2 ! ! R4 R(2,7) 1.0845 estimate D2E/DX2 ! ! R5 R(2,8) 1.089 estimate D2E/DX2 ! ! R6 R(2,9) 1.089 estimate D2E/DX2 ! ! R7 R(3,4) 1.0845 estimate D2E/DX2 ! ! R8 R(3,5) 1.089 estimate D2E/DX2 ! ! R9 R(3,6) 1.089 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3434 estimate D2E/DX2 ! ! A2 A(2,1,10) 121.8283 estimate D2E/DX2 ! ! A3 A(3,1,10) 121.8283 estimate D2E/DX2 ! ! A4 A(1,2,7) 111.0338 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.6179 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.6179 estimate D2E/DX2 ! ! A7 A(7,2,8) 109.9638 estimate D2E/DX2 ! ! A8 A(7,2,9) 109.9638 estimate D2E/DX2 ! ! A9 A(8,2,9) 106.5398 estimate D2E/DX2 ! ! A10 A(1,3,4) 111.0338 estimate D2E/DX2 ! ! A11 A(1,3,5) 109.6179 estimate D2E/DX2 ! ! A12 A(1,3,6) 109.6179 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.9638 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.9638 estimate D2E/DX2 ! ! A15 A(5,3,6) 106.5398 estimate D2E/DX2 ! ! D1 D(3,1,2,7) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,8) -58.3044 estimate D2E/DX2 ! ! D3 D(3,1,2,9) 58.3044 estimate D2E/DX2 ! ! D4 D(10,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(10,1,2,8) 121.6956 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -121.6956 estimate D2E/DX2 ! ! D7 D(2,1,3,4) -180.0 estimate D2E/DX2 ! ! D8 D(2,1,3,5) -58.3044 estimate D2E/DX2 ! ! D9 D(2,1,3,6) 58.3044 estimate D2E/DX2 ! ! D10 D(10,1,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(10,1,3,5) 121.6956 estimate D2E/DX2 ! ! D12 D(10,1,3,6) -121.6956 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 0.181122 0.000000 2 6 0 1.274575 -0.610020 0.000000 3 6 0 -1.274575 -0.610020 0.000000 4 1 0 -2.139118 0.044729 0.000000 5 1 0 -1.300992 -1.260748 -0.872781 6 1 0 -1.300992 -1.260748 0.872781 7 1 0 2.139118 0.044729 0.000000 8 1 0 1.300992 -1.260748 0.872781 9 1 0 1.300992 -1.260748 -0.872781 10 8 0 0.000000 1.398380 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500149 0.000000 3 C 1.500149 2.549150 0.000000 4 H 2.143462 3.475917 1.084496 0.000000 5 H 2.129158 2.796201 1.088987 1.780020 0.000000 6 H 2.129159 2.796201 1.088987 1.780020 1.745562 7 H 2.143462 1.084496 3.475917 4.278237 3.781584 8 H 2.129159 1.088987 2.796201 3.781584 3.133259 9 H 2.129159 1.088987 2.796201 3.781584 2.601984 10 O 1.217258 2.378699 2.378699 2.531442 3.086307 6 7 8 9 10 6 H 0.000000 7 H 3.781584 0.000000 8 H 2.601984 1.780020 0.000000 9 H 3.133259 1.780020 1.745562 0.000000 10 O 3.086307 2.531442 3.086307 3.086307 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.181122 0.000000 2 6 0 1.274575 -0.610020 0.000000 3 6 0 -1.274575 -0.610020 0.000000 4 1 0 -2.139118 0.044729 0.000000 5 1 0 -1.300992 -1.260748 -0.872781 6 1 0 -1.300992 -1.260748 0.872781 7 1 0 2.139118 0.044729 0.000000 8 1 0 1.300992 -1.260748 0.872781 9 1 0 1.300992 -1.260748 -0.872781 10 8 0 0.000000 1.398380 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1747842 8.6974777 4.9725154 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 322 symmetry adapted basis functions of A 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 119.9637910892 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Using the following non-standard input for PCM: EPS=chloroform --- end of non-standard input. ------------------------------------------------------------------------------ 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 : Water, Eps= 0.000000 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.000000 0.181122 0.000000 2 C 2 1.925 1.100 1.274575 -0.610020 0.000000 3 C 3 1.925 1.100 -1.274575 -0.610020 0.000000 4 H 4 1.443 1.100 -2.139118 0.044729 0.000000 5 H 5 1.443 1.100 -1.300992 -1.260748 -0.872781 6 H 6 1.443 1.100 -1.300992 -1.260748 0.872781 7 H 7 1.443 1.100 2.139118 0.044729 0.000000 8 H 8 1.443 1.100 1.300992 -1.260748 0.872781 9 H 9 1.443 1.100 1.300992 -1.260748 -0.872781 10 O 10 1.750 1.100 0.000000 1.398380 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 322 RedAO= T NBF= 322 NBsUse= 322 1.00D-06 NBFU= 322 Initial guess read from the checkpoint file: azetona-b3lyp-acct-kloroformo.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = NaN SCF Done: E(RB3LYP) = -193.243339624 A.U. after 1 cycles Convg = 0.1396D-08 -V/T = 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12861 -10.27358 -10.17422 -10.17420 -1.05352 Alpha occ. eigenvalues -- -0.77798 -0.71465 -0.54003 -0.46761 -0.46620 Alpha occ. eigenvalues -- -0.46385 -0.40358 -0.40263 -0.38449 -0.36201 Alpha occ. eigenvalues -- -0.26527 Alpha virt. eigenvalues -- -0.02987 -0.00976 0.01193 0.01997 0.02365 Alpha virt. eigenvalues -- 0.03864 0.03873 0.04567 0.06368 0.07069 Alpha virt. eigenvalues -- 0.08215 0.08399 0.09048 0.09233 0.10412 Alpha virt. eigenvalues -- 0.10464 0.10757 0.11263 0.12171 0.13445 Alpha virt. eigenvalues -- 0.14716 0.14890 0.16284 0.17449 0.18470 Alpha virt. eigenvalues -- 0.20330 0.20550 0.20642 0.23676 0.25036 Alpha virt. eigenvalues -- 0.25427 0.26238 0.27697 0.27942 0.28037 Alpha virt. eigenvalues -- 0.28350 0.29258 0.29364 0.30084 0.31426 Alpha virt. eigenvalues -- 0.32000 0.32781 0.33301 0.33599 0.33720 Alpha virt. eigenvalues -- 0.34345 0.34937 0.35531 0.36382 0.36886 Alpha virt. eigenvalues -- 0.40126 0.40845 0.40911 0.41620 0.43027 Alpha virt. eigenvalues -- 0.44125 0.45069 0.46409 0.46982 0.49588 Alpha virt. eigenvalues -- 0.50202 0.51705 0.52739 0.53672 0.53734 Alpha virt. eigenvalues -- 0.53953 0.61317 0.61799 0.63065 0.64251 Alpha virt. eigenvalues -- 0.64488 0.66636 0.67459 0.67495 0.69738 Alpha virt. eigenvalues -- 0.69744 0.71509 0.72593 0.73978 0.74829 Alpha virt. eigenvalues -- 0.75471 0.76190 0.76597 0.77131 0.77871 Alpha virt. eigenvalues -- 0.79877 0.80289 0.81446 0.82162 0.85772 Alpha virt. eigenvalues -- 0.86405 0.86500 0.87428 0.89359 0.89597 Alpha virt. eigenvalues -- 0.92853 0.92931 0.92953 0.95435 0.95991 Alpha virt. eigenvalues -- 0.97257 0.98567 0.98789 1.00900 1.02071 Alpha virt. eigenvalues -- 1.03824 1.04601 1.08029 1.09396 1.10340 Alpha virt. eigenvalues -- 1.10391 1.12170 1.12379 1.13593 1.13748 Alpha virt. eigenvalues -- 1.16082 1.16167 1.19446 1.20575 1.24406 Alpha virt. eigenvalues -- 1.25560 1.28209 1.30691 1.31956 1.32101 Alpha virt. eigenvalues -- 1.33225 1.34968 1.35680 1.36257 1.39367 Alpha virt. eigenvalues -- 1.40356 1.41580 1.41595 1.44695 1.47206 Alpha virt. eigenvalues -- 1.47713 1.48638 1.49461 1.51777 1.52631 Alpha virt. eigenvalues -- 1.56117 1.57835 1.58249 1.58325 1.59484 Alpha virt. eigenvalues -- 1.63378 1.63788 1.66086 1.67526 1.67703 Alpha virt. eigenvalues -- 1.73262 1.73536 1.75686 1.77167 1.77521 Alpha virt. eigenvalues -- 1.80305 1.83322 1.87326 1.88141 1.94911 Alpha virt. eigenvalues -- 1.97740 1.98943 1.99014 1.99554 2.01402 Alpha virt. eigenvalues -- 2.01482 2.04101 2.07546 2.09708 2.12277 Alpha virt. eigenvalues -- 2.15614 2.17758 2.23897 2.24747 2.27630 Alpha virt. eigenvalues -- 2.35141 2.38543 2.38570 2.40323 2.42367 Alpha virt. eigenvalues -- 2.50641 2.51713 2.56828 2.66020 2.67450 Alpha virt. eigenvalues -- 2.72542 2.81509 2.83087 2.84056 2.86257 Alpha virt. eigenvalues -- 2.99354 3.04478 3.06823 3.08177 3.10461 Alpha virt. eigenvalues -- 3.12511 3.13936 3.15452 3.19072 3.22668 Alpha virt. eigenvalues -- 3.27857 3.28606 3.29709 3.30267 3.34835 Alpha virt. eigenvalues -- 3.36498 3.38128 3.38260 3.39464 3.46899 Alpha virt. eigenvalues -- 3.47102 3.53226 3.55475 3.57260 3.58509 Alpha virt. eigenvalues -- 3.61962 3.63484 3.64126 3.64179 3.66954 Alpha virt. eigenvalues -- 3.71696 3.72733 3.75141 3.76220 3.81501 Alpha virt. eigenvalues -- 3.82046 3.82876 3.84508 3.85499 3.86783 Alpha virt. eigenvalues -- 3.90390 3.94904 3.96973 4.03602 4.06425 Alpha virt. eigenvalues -- 4.11578 4.13267 4.14486 4.14947 4.20087 Alpha virt. eigenvalues -- 4.21900 4.31200 4.31222 4.32118 4.35694 Alpha virt. eigenvalues -- 4.42108 4.44557 4.45637 4.48518 4.49980 Alpha virt. eigenvalues -- 4.50419 4.51325 4.54837 4.60582 4.63162 Alpha virt. eigenvalues -- 4.65222 4.73177 4.82316 4.82838 4.86236 Alpha virt. eigenvalues -- 4.88147 4.91077 4.91877 4.98421 5.01514 Alpha virt. eigenvalues -- 5.02736 5.06460 5.06725 5.13486 5.18886 Alpha virt. eigenvalues -- 5.27001 5.28027 5.35605 5.37600 5.38240 Alpha virt. eigenvalues -- 5.39873 5.49212 5.55992 5.63202 5.64593 Alpha virt. eigenvalues -- 5.76738 5.78252 5.78677 5.78748 5.90270 Alpha virt. eigenvalues -- 5.99127 6.19557 6.27955 6.31009 6.33862 Alpha virt. eigenvalues -- 6.35992 6.38071 6.56067 6.59057 6.77846 Alpha virt. eigenvalues -- 6.82750 6.91959 7.02508 7.07069 7.14129 Alpha virt. eigenvalues -- 7.28023 7.40072 14.48060 16.25449 16.54403 Alpha virt. eigenvalues -- 18.66537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.068308 0.138940 0.138940 -0.011255 0.000398 0.000398 2 C 0.138940 5.246309 0.045206 -0.004394 0.005129 0.005129 3 C 0.138940 0.045206 5.246309 0.406718 0.388656 0.388656 4 H -0.011255 -0.004394 0.406718 0.424432 -0.006767 -0.006767 5 H 0.000398 0.005129 0.388656 -0.006767 0.379125 0.005750 6 H 0.000398 0.005129 0.388656 -0.006767 0.005750 0.379125 7 H -0.011255 0.406718 -0.004394 -0.001497 -0.000180 -0.000180 8 H 0.000398 0.388656 0.005129 -0.000180 -0.000259 -0.002767 9 H 0.000398 0.388656 0.005129 -0.000180 -0.002767 -0.000259 10 O 0.112249 -0.029354 -0.029354 0.007299 -0.002177 -0.002177 7 8 9 10 1 C -0.011255 0.000398 0.000398 0.112249 2 C 0.406718 0.388656 0.388656 -0.029354 3 C -0.004394 0.005129 0.005129 -0.029354 4 H -0.001497 -0.000180 -0.000180 0.007299 5 H -0.000180 -0.000259 -0.002767 -0.002177 6 H -0.000180 -0.002767 -0.000259 -0.002177 7 H 0.424432 -0.006767 -0.006767 0.007299 8 H -0.006767 0.379125 0.005750 -0.002177 9 H -0.006767 0.005750 0.379125 -0.002177 10 O 0.007299 -0.002177 -0.002177 8.638615 Mulliken atomic charges: 1 1 C 0.562482 2 C -0.590998 3 C -0.590998 4 H 0.192593 5 H 0.233093 6 H 0.233093 7 H 0.192593 8 H 0.233093 9 H 0.233093 10 O -0.698045 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.562482 2 C 0.067781 3 C 0.067781 10 O -0.698045 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 290.1812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.1335 Z= 0.0000 Tot= 4.1335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5629 YY= -29.7331 ZZ= -24.1679 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2584 YY= -3.9118 ZZ= 1.6534 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.4800 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.2985 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1009 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -193.2321 YYYY= -161.0293 ZZZZ= -37.2425 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.4774 XXZZ= -39.5640 YYZZ= -28.0786 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.199637910892D+02 E-N=-6.906087502898D+02 KE= 1.920465297935D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000055 0.000849771 0.000000002 2 6 0.001401069 -0.000782050 0.000000043 3 6 -0.001401124 -0.000782037 0.000000065 4 1 -0.001076160 0.000797736 0.000000003 5 1 -0.000194332 -0.001056308 -0.001407073 6 1 -0.000194330 -0.001056253 0.001407004 7 1 0.001076161 0.000797744 0.000000002 8 1 0.000194331 -0.001056247 0.001406983 9 1 0.000194331 -0.001056283 -0.001407028 10 8 -0.000000003 0.003343927 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003343927 RMS 0.001051587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003540834 RMS 0.001209224 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00764 0.00764 0.00764 0.07238 0.07238 Eigenvalues --- 0.07577 0.07577 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.25000 0.25000 Eigenvalues --- 0.32362 0.32362 0.34930 0.34930 0.34930 Eigenvalues --- 0.34930 0.35457 0.35457 0.96608 RFO step: Lambda=-1.36999911D-04 EMin= 7.63979633D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00561142 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83487 0.00354 0.00000 0.01094 0.01094 2.84581 R2 2.83487 0.00354 0.00000 0.01094 0.01094 2.84581 R3 2.30028 0.00334 0.00000 0.00346 0.00346 2.30375 R4 2.04940 0.00134 0.00000 0.00378 0.00378 2.05318 R5 2.05789 0.00176 0.00000 0.00505 0.00505 2.06293 R6 2.05789 0.00176 0.00000 0.00505 0.00505 2.06293 R7 2.04940 0.00134 0.00000 0.00378 0.00378 2.05318 R8 2.05789 0.00176 0.00000 0.00505 0.00505 2.06293 R9 2.05789 0.00176 0.00000 0.00505 0.00505 2.06293 A1 2.03058 -0.00028 0.00000 -0.00112 -0.00112 2.02945 A2 2.12630 0.00014 0.00000 0.00056 0.00056 2.12687 A3 2.12630 0.00014 0.00000 0.00056 0.00056 2.12687 A4 1.93791 -0.00008 0.00000 -0.00075 -0.00075 1.93716 A5 1.91319 0.00019 0.00000 0.00129 0.00129 1.91449 A6 1.91319 0.00019 0.00000 0.00129 0.00129 1.91449 A7 1.91923 -0.00010 0.00000 -0.00089 -0.00088 1.91834 A8 1.91923 -0.00010 0.00000 -0.00089 -0.00088 1.91834 A9 1.85947 -0.00009 0.00000 -0.00002 -0.00002 1.85945 A10 1.93791 -0.00008 0.00000 -0.00075 -0.00075 1.93716 A11 1.91319 0.00019 0.00000 0.00129 0.00129 1.91449 A12 1.91319 0.00019 0.00000 0.00129 0.00129 1.91449 A13 1.91923 -0.00010 0.00000 -0.00089 -0.00088 1.91834 A14 1.91923 -0.00010 0.00000 -0.00089 -0.00088 1.91834 A15 1.85947 -0.00009 0.00000 -0.00002 -0.00002 1.85945 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01760 -0.00006 0.00000 -0.00074 -0.00074 -1.01834 D3 1.01760 0.00006 0.00000 0.00074 0.00074 1.01834 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.12399 -0.00006 0.00000 -0.00074 -0.00074 2.12325 D6 -2.12399 0.00006 0.00000 0.00074 0.00074 -2.12325 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01760 -0.00006 0.00000 -0.00074 -0.00074 -1.01834 D9 1.01760 0.00006 0.00000 0.00074 0.00074 1.01834 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.12399 -0.00006 0.00000 -0.00074 -0.00074 2.12325 D12 -2.12399 0.00006 0.00000 0.00074 0.00074 -2.12325 Item Value Threshold Converged? Maximum Force 0.003541 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.011228 0.001800 NO RMS Displacement 0.005611 0.001200 NO Predicted change in Energy=-6.852796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.184303 0.000000 2 6 0 1.279046 -0.610609 0.000000 3 6 0 -1.279046 -0.610609 0.000000 4 1 0 -2.145060 0.045507 0.000000 5 1 0 -1.306760 -1.262891 -0.874915 6 1 0 -1.306760 -1.262891 0.874915 7 1 0 2.145060 0.045508 0.000000 8 1 0 1.306761 -1.262891 0.874915 9 1 0 1.306761 -1.262891 -0.874915 10 8 0 0.000000 1.403392 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505936 0.000000 3 C 1.505936 2.558092 0.000000 4 H 2.149546 3.486401 1.086494 0.000000 5 H 2.137164 2.806660 1.091657 1.783292 0.000000 6 H 2.137164 2.806660 1.091657 1.783292 1.749830 7 H 2.149546 1.086494 3.486401 4.290120 3.793738 8 H 2.137164 1.091657 2.806660 3.793738 3.145218 9 H 2.137164 1.091657 2.806660 3.793738 2.613521 10 O 1.219090 2.385825 2.385825 2.538727 3.095507 6 7 8 9 10 6 H 0.000000 7 H 3.793738 0.000000 8 H 2.613521 1.783292 0.000000 9 H 3.145218 1.783292 1.749830 0.000000 10 O 3.095507 2.538727 3.095507 3.095507 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.182894 0.000000 2 6 0 -1.279046 -0.612019 0.000000 3 6 0 1.279046 -0.612019 0.000000 4 1 0 2.145060 0.044098 0.000000 5 1 0 1.306760 -1.264300 0.874915 6 1 0 1.306760 -1.264300 -0.874915 7 1 0 -2.145060 0.044098 0.000000 8 1 0 -1.306760 -1.264300 -0.874915 9 1 0 -1.306760 -1.264300 0.874915 10 8 0 0.000000 1.401983 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1185085 8.6378684 4.9410530 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 322 symmetry adapted basis functions of A 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 119.6176974857 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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 : Water, Eps= 0.000000 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.000000 0.182894 0.000000 2 C 2 1.925 1.100 -1.279046 -0.612019 0.000000 3 C 3 1.925 1.100 1.279046 -0.612019 0.000000 4 H 4 1.443 1.100 2.145060 0.044098 0.000000 5 H 5 1.443 1.100 1.306760 -1.264300 0.874915 6 H 6 1.443 1.100 1.306760 -1.264300 -0.874915 7 H 7 1.443 1.100 -2.145060 0.044098 0.000000 8 H 8 1.443 1.100 -1.306760 -1.264300 -0.874915 9 H 9 1.443 1.100 -1.306760 -1.264300 0.874915 10 O 10 1.750 1.100 0.000000 1.401983 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 322 RedAO= T NBF= 322 NBsUse= 322 1.00D-06 NBFU= 322 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = NaN SCF Done: E(RB3LYP) = -193.243427429 A.U. after 11 cycles Convg = 0.6428D-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=0 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 0.000000015 0.000804571 -0.000000002 2 6 0.000255840 -0.000360821 0.000000003 3 6 -0.000255856 -0.000360828 0.000000005 4 1 0.000032643 0.000087948 -0.000000001 5 1 0.000094906 0.000087940 -0.000036283 6 1 0.000094906 0.000087941 0.000036280 7 1 -0.000032642 0.000087949 -0.000000001 8 1 -0.000094905 0.000087939 0.000036279 9 1 -0.000094905 0.000087939 -0.000036281 10 8 -0.000000003 -0.000610578 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804571 RMS 0.000223702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000610578 RMS 0.000128543 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 Update second derivatives using D2CorX and points 1 2 DE= -8.78D-05 DEPred=-6.85D-05 R= 1.28D+00 SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 5.9907D-02 Trust test= 1.28D+00 RLast= 2.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00764 0.00764 0.00764 0.07239 0.07239 Eigenvalues --- 0.07543 0.07563 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16151 0.24833 0.25000 Eigenvalues --- 0.31519 0.32362 0.34930 0.34930 0.34930 Eigenvalues --- 0.35154 0.35374 0.35457 0.99875 RFO step: Lambda=-1.65067548D-06 EMin= 7.63979633D-03 Quartic linear search produced a step of -0.00462. Iteration 1 RMS(Cart)= 0.00063576 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84581 0.00008 -0.00005 0.00048 0.00043 2.84624 R2 2.84581 0.00008 -0.00005 0.00048 0.00043 2.84624 R3 2.30375 -0.00061 -0.00002 -0.00057 -0.00058 2.30316 R4 2.05318 0.00003 -0.00002 0.00016 0.00014 2.05331 R5 2.06293 -0.00003 -0.00002 0.00003 0.00001 2.06294 R6 2.06293 -0.00003 -0.00002 0.00003 0.00001 2.06294 R7 2.05318 0.00003 -0.00002 0.00016 0.00014 2.05331 R8 2.06293 -0.00003 -0.00002 0.00003 0.00001 2.06294 R9 2.06293 -0.00003 -0.00002 0.00003 0.00001 2.06294 A1 2.02945 -0.00015 0.00001 -0.00062 -0.00062 2.02884 A2 2.12687 0.00007 0.00000 0.00031 0.00031 2.12717 A3 2.12687 0.00007 0.00000 0.00031 0.00031 2.12717 A4 1.93716 -0.00008 0.00000 -0.00059 -0.00059 1.93657 A5 1.91449 -0.00013 -0.00001 -0.00075 -0.00076 1.91373 A6 1.91449 -0.00013 -0.00001 -0.00075 -0.00076 1.91373 A7 1.91834 0.00010 0.00000 0.00053 0.00053 1.91888 A8 1.91834 0.00010 0.00000 0.00053 0.00053 1.91888 A9 1.85945 0.00015 0.00000 0.00111 0.00111 1.86056 A10 1.93716 -0.00008 0.00000 -0.00059 -0.00059 1.93657 A11 1.91449 -0.00013 -0.00001 -0.00075 -0.00076 1.91373 A12 1.91449 -0.00013 -0.00001 -0.00075 -0.00076 1.91373 A13 1.91834 0.00010 0.00000 0.00053 0.00053 1.91888 A14 1.91834 0.00010 0.00000 0.00053 0.00053 1.91888 A15 1.85945 0.00015 0.00000 0.00111 0.00111 1.86056 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01834 -0.00002 0.00000 -0.00023 -0.00023 -1.01857 D3 1.01834 0.00002 0.00000 0.00023 0.00023 1.01857 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.12325 -0.00002 0.00000 -0.00023 -0.00023 2.12302 D6 -2.12325 0.00002 0.00000 0.00023 0.00023 -2.12302 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01834 -0.00002 0.00000 -0.00023 -0.00023 -1.01857 D9 1.01834 0.00002 0.00000 0.00023 0.00023 1.01857 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.12325 -0.00002 0.00000 -0.00023 -0.00023 2.12302 D12 -2.12325 0.00002 0.00000 0.00023 0.00023 -2.12302 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.001678 0.001800 YES RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-8.172090D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.184509 0.000000 2 6 0 1.278994 -0.610917 0.000000 3 6 0 -1.278993 -0.610917 0.000000 4 1 0 -2.144882 0.045486 0.000000 5 1 0 -1.305872 -1.262752 -0.875280 6 1 0 -1.305872 -1.262752 0.875280 7 1 0 2.144882 0.045486 0.000000 8 1 0 1.305873 -1.262752 0.875280 9 1 0 1.305873 -1.262752 -0.875280 10 8 0 0.000000 1.403291 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506163 0.000000 3 C 1.506163 2.557987 0.000000 4 H 2.149383 3.486228 1.086567 0.000000 5 H 2.136817 2.805804 1.091662 1.783687 0.000000 6 H 2.136816 2.805804 1.091662 1.783687 1.750561 7 H 2.149383 1.086567 3.486228 4.289764 3.792797 8 H 2.136817 1.091662 2.805804 3.792797 3.144149 9 H 2.136817 1.091662 2.805804 3.792797 2.611745 10 O 1.218782 2.385971 2.385971 2.538534 3.095029 6 7 8 9 10 6 H 0.000000 7 H 3.792797 0.000000 8 H 2.611745 1.783687 0.000000 9 H 3.144149 1.783687 1.750561 0.000000 10 O 3.095029 2.538534 3.095029 3.095029 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.183186 0.000000 2 6 0 -1.278993 -0.612240 0.000000 3 6 0 1.278993 -0.612240 0.000000 4 1 0 2.144882 0.044163 0.000000 5 1 0 1.305872 -1.264075 0.875280 6 1 0 1.305872 -1.264075 -0.875280 7 1 0 -2.144882 0.044163 0.000000 8 1 0 -1.305872 -1.264075 -0.875280 9 1 0 -1.305872 -1.264075 0.875280 10 8 0 0.000000 1.401968 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1169728 8.6395707 4.9414926 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 322 symmetry adapted basis functions of A 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 119.6214829909 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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 : Water, Eps= 0.000000 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.000000 0.183186 0.000000 2 C 2 1.925 1.100 -1.278993 -0.612240 0.000000 3 C 3 1.925 1.100 1.278993 -0.612240 0.000000 4 H 4 1.443 1.100 2.144882 0.044163 0.000000 5 H 5 1.443 1.100 1.305872 -1.264075 0.875280 6 H 6 1.443 1.100 1.305872 -1.264075 -0.875280 7 H 7 1.443 1.100 -2.144882 0.044163 0.000000 8 H 8 1.443 1.100 -1.305872 -1.264075 -0.875280 9 H 9 1.443 1.100 -1.305872 -1.264075 0.875280 10 O 10 1.750 1.100 0.000000 1.401968 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 322 RedAO= T NBF= 322 NBsUse= 322 1.00D-06 NBFU= 322 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = NaN SCF Done: E(RB3LYP) = -193.243426074 A.U. after 6 cycles Convg = 0.3501D-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=0 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 0.000334340 0.000000001 2 6 0.000117491 -0.000154425 0.000000000 3 6 -0.000117493 -0.000154429 0.000000000 4 1 0.000028424 -0.000000380 0.000000000 5 1 0.000023230 0.000050030 0.000022686 6 1 0.000023230 0.000050029 -0.000022685 7 1 -0.000028423 -0.000000381 0.000000000 8 1 -0.000023230 0.000050028 -0.000022685 9 1 -0.000023230 0.000050029 0.000022685 10 8 0.000000000 -0.000224838 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334340 RMS 0.000091921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224838 RMS 0.000048539 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= 1.35D-06 DEPred=-8.17D-07 R=-1.66D+00 Trust test=-1.66D+00 RLast= 2.88D-03 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00764 0.00764 0.00764 0.07248 0.07248 Eigenvalues --- 0.07314 0.07570 0.13044 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.23817 0.25000 Eigenvalues --- 0.30864 0.32362 0.34930 0.34930 0.34930 Eigenvalues --- 0.35215 0.35457 0.36267 0.91575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.44984654D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43104 -0.43104 Iteration 1 RMS(Cart)= 0.00026201 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84624 0.00007 0.00018 0.00021 0.00039 2.84663 R2 2.84624 0.00007 0.00019 0.00021 0.00039 2.84663 R3 2.30316 -0.00022 -0.00025 -0.00009 -0.00034 2.30282 R4 2.05331 -0.00002 0.00006 -0.00012 -0.00006 2.05326 R5 2.06294 -0.00005 0.00000 -0.00016 -0.00016 2.06278 R6 2.06294 -0.00005 0.00000 -0.00016 -0.00016 2.06278 R7 2.05331 -0.00002 0.00006 -0.00012 -0.00006 2.05326 R8 2.06294 -0.00005 0.00000 -0.00016 -0.00016 2.06278 R9 2.06294 -0.00005 0.00000 -0.00016 -0.00016 2.06278 A1 2.02884 -0.00006 -0.00027 -0.00010 -0.00037 2.02847 A2 2.12717 0.00003 0.00013 0.00005 0.00018 2.12736 A3 2.12717 0.00003 0.00013 0.00005 0.00018 2.12736 A4 1.93657 -0.00001 -0.00025 0.00007 -0.00018 1.93639 A5 1.91373 -0.00003 -0.00033 0.00001 -0.00032 1.91341 A6 1.91373 -0.00003 -0.00033 0.00001 -0.00032 1.91341 A7 1.91888 0.00002 0.00023 -0.00006 0.00017 1.91905 A8 1.91888 0.00002 0.00023 -0.00006 0.00017 1.91905 A9 1.86056 0.00004 0.00048 0.00001 0.00049 1.86105 A10 1.93657 -0.00001 -0.00025 0.00007 -0.00018 1.93639 A11 1.91373 -0.00003 -0.00033 0.00001 -0.00032 1.91341 A12 1.91373 -0.00003 -0.00033 0.00001 -0.00032 1.91341 A13 1.91888 0.00002 0.00023 -0.00006 0.00017 1.91905 A14 1.91888 0.00002 0.00023 -0.00006 0.00017 1.91905 A15 1.86056 0.00004 0.00048 0.00001 0.00049 1.86105 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01857 0.00000 -0.00010 -0.00002 -0.00011 -1.01868 D3 1.01857 0.00000 0.00010 0.00002 0.00011 1.01868 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.12302 0.00000 -0.00010 -0.00002 -0.00011 2.12291 D6 -2.12302 0.00000 0.00010 0.00002 0.00011 -2.12291 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.01857 0.00000 -0.00010 -0.00002 -0.00011 -1.01868 D9 1.01857 0.00000 0.00010 0.00002 0.00011 1.01868 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.12302 0.00000 -0.00010 -0.00002 -0.00011 2.12291 D12 -2.12302 0.00000 0.00010 0.00002 0.00011 -2.12291 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000652 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.499470D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5062 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.5062 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.2188 -DE/DX = -0.0002 ! ! R4 R(2,7) 1.0866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0917 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2437 -DE/DX = -0.0001 ! ! A2 A(2,1,10) 121.8781 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.8781 -DE/DX = 0.0 ! ! A4 A(1,2,7) 110.9572 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.6484 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.6484 -DE/DX = 0.0 ! ! A7 A(7,2,8) 109.9435 -DE/DX = 0.0 ! ! A8 A(7,2,9) 109.9435 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.6021 -DE/DX = 0.0 ! ! A10 A(1,3,4) 110.9572 -DE/DX = 0.0 ! ! A11 A(1,3,5) 109.6484 -DE/DX = 0.0 ! ! A12 A(1,3,6) 109.6484 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.9435 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.9435 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.6021 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -58.3597 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) 58.3597 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) 121.6403 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -121.6403 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) -180.0 -DE/DX = 0.0 ! ! D8 D(2,1,3,5) -58.3597 -DE/DX = 0.0 ! ! D9 D(2,1,3,6) 58.3597 -DE/DX = 0.0 ! ! D10 D(10,1,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(10,1,3,5) 121.6403 -DE/DX = 0.0 ! ! D12 D(10,1,3,6) -121.6403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.184509 0.000000 2 6 0 1.278994 -0.610917 0.000000 3 6 0 -1.278993 -0.610917 0.000000 4 1 0 -2.144882 0.045486 0.000000 5 1 0 -1.305872 -1.262752 -0.875280 6 1 0 -1.305872 -1.262752 0.875280 7 1 0 2.144882 0.045486 0.000000 8 1 0 1.305873 -1.262752 0.875280 9 1 0 1.305873 -1.262752 -0.875280 10 8 0 0.000000 1.403291 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506163 0.000000 3 C 1.506163 2.557987 0.000000 4 H 2.149383 3.486228 1.086567 0.000000 5 H 2.136817 2.805804 1.091662 1.783687 0.000000 6 H 2.136817 2.805804 1.091662 1.783687 1.750561 7 H 2.149383 1.086567 3.486228 4.289764 3.792797 8 H 2.136817 1.091662 2.805804 3.792797 3.144149 9 H 2.136817 1.091662 2.805804 3.792797 2.611745 10 O 1.218782 2.385971 2.385971 2.538534 3.095029 6 7 8 9 10 6 H 0.000000 7 H 3.792797 0.000000 8 H 2.611745 1.783687 0.000000 9 H 3.144149 1.783687 1.750561 0.000000 10 O 3.095029 2.538534 3.095029 3.095029 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.183186 0.000000 2 6 0 -1.278993 -0.612240 0.000000 3 6 0 1.278993 -0.612240 0.000000 4 1 0 2.144882 0.044163 0.000000 5 1 0 1.305872 -1.264075 0.875280 6 1 0 1.305872 -1.264075 -0.875280 7 1 0 -2.144882 0.044163 0.000000 8 1 0 -1.305872 -1.264075 -0.875280 9 1 0 -1.305872 -1.264075 0.875280 10 8 0 0.000000 1.401968 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1169728 8.6395707 4.9414926 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12945 -10.27499 -10.17554 -10.17552 -1.05298 Alpha occ. eigenvalues -- -0.77623 -0.71348 -0.53985 -0.46661 -0.46498 Alpha occ. eigenvalues -- -0.46322 -0.40344 -0.40223 -0.38415 -0.36220 Alpha occ. eigenvalues -- -0.26552 Alpha virt. eigenvalues -- -0.03066 -0.00989 0.01185 0.01995 0.02351 Alpha virt. eigenvalues -- 0.03855 0.03866 0.04560 0.06363 0.07064 Alpha virt. eigenvalues -- 0.08200 0.08395 0.09015 0.09221 0.10397 Alpha virt. eigenvalues -- 0.10457 0.10743 0.11249 0.12138 0.13402 Alpha virt. eigenvalues -- 0.14656 0.14860 0.16261 0.17433 0.18414 Alpha virt. eigenvalues -- 0.20234 0.20508 0.20592 0.23636 0.24981 Alpha virt. eigenvalues -- 0.25399 0.26229 0.27632 0.27908 0.28032 Alpha virt. eigenvalues -- 0.28289 0.29233 0.29322 0.30042 0.31402 Alpha virt. eigenvalues -- 0.31958 0.32736 0.33256 0.33506 0.33547 Alpha virt. eigenvalues -- 0.34284 0.34903 0.35419 0.36309 0.36811 Alpha virt. eigenvalues -- 0.40086 0.40618 0.40779 0.41518 0.42978 Alpha virt. eigenvalues -- 0.44052 0.45037 0.46352 0.46872 0.49524 Alpha virt. eigenvalues -- 0.50146 0.51651 0.52649 0.53508 0.53671 Alpha virt. eigenvalues -- 0.53870 0.61199 0.61808 0.62987 0.64201 Alpha virt. eigenvalues -- 0.64436 0.66612 0.67326 0.67391 0.69691 Alpha virt. eigenvalues -- 0.69754 0.71477 0.72538 0.73981 0.74724 Alpha virt. eigenvalues -- 0.75377 0.76173 0.76578 0.77095 0.77797 Alpha virt. eigenvalues -- 0.79817 0.80216 0.81402 0.82113 0.85687 Alpha virt. eigenvalues -- 0.86373 0.86475 0.87431 0.89215 0.89481 Alpha virt. eigenvalues -- 0.92756 0.92783 0.92810 0.95324 0.95892 Alpha virt. eigenvalues -- 0.97237 0.98434 0.98669 1.00736 1.01949 Alpha virt. eigenvalues -- 1.03674 1.04461 1.07846 1.09318 1.10201 Alpha virt. eigenvalues -- 1.10295 1.12073 1.12182 1.13428 1.13631 Alpha virt. eigenvalues -- 1.16002 1.16132 1.19227 1.20506 1.24268 Alpha virt. eigenvalues -- 1.25357 1.27928 1.30541 1.31707 1.31829 Alpha virt. eigenvalues -- 1.33071 1.34922 1.35678 1.36192 1.39255 Alpha virt. eigenvalues -- 1.40298 1.41400 1.41536 1.44453 1.46936 Alpha virt. eigenvalues -- 1.47484 1.48555 1.49254 1.51632 1.52506 Alpha virt. eigenvalues -- 1.55857 1.57827 1.58128 1.58144 1.59329 Alpha virt. eigenvalues -- 1.63124 1.63638 1.65895 1.67388 1.67517 Alpha virt. eigenvalues -- 1.73049 1.73325 1.75385 1.77016 1.77204 Alpha virt. eigenvalues -- 1.80080 1.83065 1.87127 1.87672 1.94550 Alpha virt. eigenvalues -- 1.97353 1.98726 1.98764 1.99348 2.01177 Alpha virt. eigenvalues -- 2.01350 2.03924 2.07382 2.09680 2.11842 Alpha virt. eigenvalues -- 2.15290 2.17517 2.23643 2.24447 2.27367 Alpha virt. eigenvalues -- 2.35000 2.38226 2.38259 2.40048 2.42074 Alpha virt. eigenvalues -- 2.50194 2.51164 2.56388 2.65531 2.67917 Alpha virt. eigenvalues -- 2.72486 2.81436 2.82703 2.83477 2.86151 Alpha virt. eigenvalues -- 2.99151 3.04333 3.06904 3.08228 3.10286 Alpha virt. eigenvalues -- 3.12490 3.13967 3.15462 3.19116 3.22537 Alpha virt. eigenvalues -- 3.27621 3.28375 3.29313 3.30068 3.34832 Alpha virt. eigenvalues -- 3.36173 3.37824 3.38126 3.39143 3.46556 Alpha virt. eigenvalues -- 3.46823 3.52790 3.55132 3.56972 3.58166 Alpha virt. eigenvalues -- 3.61489 3.63381 3.63820 3.63981 3.66570 Alpha virt. eigenvalues -- 3.71337 3.72405 3.74687 3.75776 3.80701 Alpha virt. eigenvalues -- 3.81546 3.82433 3.84447 3.85228 3.86141 Alpha virt. eigenvalues -- 3.89963 3.94481 3.96695 4.03099 4.05560 Alpha virt. eigenvalues -- 4.10543 4.12534 4.14035 4.14548 4.19597 Alpha virt. eigenvalues -- 4.21187 4.30463 4.30503 4.31765 4.34996 Alpha virt. eigenvalues -- 4.41341 4.43662 4.45080 4.47834 4.49446 Alpha virt. eigenvalues -- 4.49821 4.50862 4.54354 4.59488 4.62231 Alpha virt. eigenvalues -- 4.64540 4.72602 4.81604 4.82539 4.85623 Alpha virt. eigenvalues -- 4.87495 4.90199 4.91170 4.97826 5.01000 Alpha virt. eigenvalues -- 5.01835 5.05359 5.05985 5.12220 5.17970 Alpha virt. eigenvalues -- 5.26310 5.27275 5.34235 5.36679 5.36986 Alpha virt. eigenvalues -- 5.38512 5.48528 5.54736 5.62261 5.63449 Alpha virt. eigenvalues -- 5.75543 5.77062 5.77115 5.77467 5.88834 Alpha virt. eigenvalues -- 5.98300 6.19432 6.27751 6.30728 6.33657 Alpha virt. eigenvalues -- 6.35868 6.37794 6.55814 6.58636 6.77182 Alpha virt. eigenvalues -- 6.82468 6.91631 7.01535 7.06615 7.13952 Alpha virt. eigenvalues -- 7.27600 7.39710 14.40742 16.17031 16.46748 Alpha virt. eigenvalues -- 18.58219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052577 0.147371 0.147371 -0.010827 -0.000351 -0.000351 2 C 0.147371 5.237266 0.044598 -0.004301 0.004777 0.004777 3 C 0.147371 0.044598 5.237266 0.406853 0.389214 0.389214 4 H -0.010827 -0.004301 0.406853 0.424312 -0.006919 -0.006919 5 H -0.000351 0.004777 0.389214 -0.006919 0.380285 0.005333 6 H -0.000351 0.004777 0.389214 -0.006919 0.005333 0.380285 7 H -0.010827 0.406853 -0.004301 -0.001469 -0.000172 -0.000172 8 H -0.000351 0.389214 0.004777 -0.000172 -0.000183 -0.002699 9 H -0.000351 0.389214 0.004777 -0.000172 -0.002699 -0.000183 10 O 0.113884 -0.029362 -0.029362 0.007516 -0.002051 -0.002051 7 8 9 10 1 C -0.010827 -0.000351 -0.000351 0.113884 2 C 0.406853 0.389214 0.389214 -0.029362 3 C -0.004301 0.004777 0.004777 -0.029362 4 H -0.001469 -0.000172 -0.000172 0.007516 5 H -0.000172 -0.000183 -0.002699 -0.002051 6 H -0.000172 -0.002699 -0.000183 -0.002051 7 H 0.424312 -0.006919 -0.006919 0.007516 8 H -0.006919 0.380285 0.005333 -0.002051 9 H -0.006919 0.005333 0.380285 -0.002051 10 O 0.007516 -0.002051 -0.002051 8.634318 Mulliken atomic charges: 1 1 C 0.561857 2 C -0.590405 3 C -0.590405 4 H 0.192097 5 H 0.232767 6 H 0.232767 7 H 0.192097 8 H 0.232767 9 H 0.232767 10 O -0.696308 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.561857 2 C 0.067225 3 C 0.067225 10 O -0.696308 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 291.6610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.1274 Z= 0.0000 Tot= 4.1274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5714 YY= -29.7513 ZZ= -24.1906 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2664 YY= -3.9136 ZZ= 1.6472 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.4540 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.3065 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1017 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.5734 YYYY= -161.8391 ZZZZ= -37.3907 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.8141 XXZZ= -39.8124 YYZZ= -28.1934 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.196214829909D+02 E-N=-6.898869627584D+02 KE= 1.919976995844D+02 1\1\GINC-CND24\FOpt\RB3LYP\Aug-CC-pVTZ\C3H6O1\POBMABEJ\18-Jan-2012\0\\ #b3lyp/aug-cc-pVTZ opt SCRF=(IEFPCM,read) guess=read geom=checkpoint S CF(maxCyc=200,conver=8) 5D 7F gfinput\\Zn12S12 K testing with B3LYP/SB KJ(d) and 6-311+G*\\0,1\C,-0.0000000063,0.1845093612,0.0000000125\C,1. 2789935054,-0.6109172122,-0.0000000007\C,-1.278993355,-0.610917469,-0. 0000000036\H,-2.1448820658,0.0454858136,0.0000000012\H,-1.305872276,-1 .2627524217,-0.8752803669\H,-1.3058722802,-1.2627524268,0.8752803552\H ,2.1448820707,0.0454862614,-0.0000000099\H,1.3058725688,-1.2627521495, 0.8752803671\H,1.3058725549,-1.2627521619,-0.87528036\O,-0.0000001306, 1.403290877,0.0000000461\\Version=IA64L-G09RevB.01\State=1-A\HF=-193.2 434261\RMSD=3.501e-09\RMSF=9.192e-05\Dipole=0.,-1.6238359,0.\Quadrupol e=1.6850011,-2.9096293,1.2246282,0.0000004,0.,-0.0000001\PG=C01 [X(C3H 6O1)]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 17 minutes 44.0 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 14:15:45 2012.