Entering Gaussian System, Link 0=g09 Input=metiletilzetona-b3lyp-acct.com Output=metiletilzetona-b3lyp-acct.log Initial command: /usr/local//g09l/l1.exe /scratch/pobmabej/GAUSS_25655.arina/Gau-16039.inp -scrdir=/scratch/pobmabej/GAUSS_25655.arina/ Entering Link 1 = /usr/local//g09l/l1.exe PID= 16040. 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: EM64L-G09RevB.01 12-Aug-2010 19-Jan-2012 ****************************************** %mem=7520mb %nprocshared=8 Will use up to 8 processors via shared memory. %Chk=metiletilzetona-b3lyp-acct ---------------------------------------------------------------------- #b3lyp/aug-cc-pVTZ opt=loose SCRF=(IEFPCM,solvent=cyclohexane) SCF(max Cyc=200,conver=6) 5D 7F gfinput guess=read geom=checkpoint ---------------------------------------------------------------------- 1/7=-1,14=-1,18=20,19=15,26=3,29=2,38=1/1,3; 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=2201,71=1,72=17,74=-5,116=-2/1,2,3; 4/5=1/1; 5/5=2,6=6,7=200,38=6,53=17/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=-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=1,72=17,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=6,7=200,38=5,53=17/2; 7//1,2,3,16; 1/7=-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: metiletilzetona-b3lyp-acct.chk Charge = 0 Multiplicity = 1 C,0,1.3463898887,-0.5667110967,-0.0687119907 C,0,0.0349313638,0.1857199485,0.0154164356 O,0,0.0065658514,1.4143436212,0.1125245801 C,0,-1.2438309308,-0.6337776964,-0.0111369491 H,0,-2.0767492183,0.0632820863,-0.0893064726 H,0,-1.2375444724,-1.2568771593,-0.9098689362 C,0,-1.4114078662,-1.5304845672,1.2249087419 H,0,2.1691549531,0.132607373,-0.1902506404 H,0,1.5022907097,-1.1431034519,0.8457696295 H,0,1.3343944239,-1.2796546928,-0.8948689591 H,0,-2.3813914203,-2.0260810744,1.1980358074 H,0,-0.6458060104,-2.304497226,1.2725324081 H,0,-1.361419272,-0.9447180642,2.1434453456 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,8) 1.0866 estimate D2E/DX2 ! ! R3 R(1,9) 1.0922 estimate D2E/DX2 ! ! R4 R(1,10) 1.0913 estimate D2E/DX2 ! ! R5 R(2,3) 1.2328 estimate D2E/DX2 ! ! R6 R(2,4) 1.5191 estimate D2E/DX2 ! ! R7 R(4,5) 1.0889 estimate D2E/DX2 ! ! R8 R(4,6) 1.0936 estimate D2E/DX2 ! ! R9 R(4,7) 1.5362 estimate D2E/DX2 ! ! R10 R(7,11) 1.0896 estimate D2E/DX2 ! ! R11 R(7,12) 1.0897 estimate D2E/DX2 ! ! R12 R(7,13) 1.0906 estimate D2E/DX2 ! ! A1 A(2,1,8) 110.0098 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.8364 estimate D2E/DX2 ! ! A3 A(2,1,10) 110.9248 estimate D2E/DX2 ! ! A4 A(8,1,9) 108.9787 estimate D2E/DX2 ! ! A5 A(8,1,10) 110.1259 estimate D2E/DX2 ! ! A6 A(9,1,10) 106.8978 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.2991 estimate D2E/DX2 ! ! A8 A(1,2,4) 117.3884 estimate D2E/DX2 ! ! A9 A(3,2,4) 121.31 estimate D2E/DX2 ! ! A10 A(2,4,5) 107.4468 estimate D2E/DX2 ! ! A11 A(2,4,6) 108.4755 estimate D2E/DX2 ! ! A12 A(2,4,7) 113.1204 estimate D2E/DX2 ! ! A13 A(5,4,6) 108.0668 estimate D2E/DX2 ! ! A14 A(5,4,7) 110.3635 estimate D2E/DX2 ! ! A15 A(6,4,7) 109.2245 estimate D2E/DX2 ! ! A16 A(4,7,11) 110.0454 estimate D2E/DX2 ! ! A17 A(4,7,12) 111.9083 estimate D2E/DX2 ! ! A18 A(4,7,13) 111.0485 estimate D2E/DX2 ! ! A19 A(11,7,12) 107.6649 estimate D2E/DX2 ! ! A20 A(11,7,13) 107.8115 estimate D2E/DX2 ! ! A21 A(12,7,13) 108.2097 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -9.0329 estimate D2E/DX2 ! ! D2 D(8,1,2,4) 171.5384 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 110.9215 estimate D2E/DX2 ! ! D4 D(9,1,2,4) -68.5072 estimate D2E/DX2 ! ! D5 D(10,1,2,3) -131.1254 estimate D2E/DX2 ! ! D6 D(10,1,2,4) 49.4459 estimate D2E/DX2 ! ! D7 D(1,2,4,5) -171.8916 estimate D2E/DX2 ! ! D8 D(1,2,4,6) -55.292 estimate D2E/DX2 ! ! D9 D(1,2,4,7) 66.0494 estimate D2E/DX2 ! ! D10 D(3,2,4,5) 8.6798 estimate D2E/DX2 ! ! D11 D(3,2,4,6) 125.2794 estimate D2E/DX2 ! ! D12 D(3,2,4,7) -113.3792 estimate D2E/DX2 ! ! D13 D(2,4,7,11) 174.9609 estimate D2E/DX2 ! ! D14 D(2,4,7,12) -65.3761 estimate D2E/DX2 ! ! D15 D(2,4,7,13) 55.666 estimate D2E/DX2 ! ! D16 D(5,4,7,11) 54.5492 estimate D2E/DX2 ! ! D17 D(5,4,7,12) 174.2122 estimate D2E/DX2 ! ! D18 D(5,4,7,13) -64.7457 estimate D2E/DX2 ! ! D19 D(6,4,7,11) -64.1211 estimate D2E/DX2 ! ! D20 D(6,4,7,12) 55.5419 estimate D2E/DX2 ! ! D21 D(6,4,7,13) 176.584 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346390 -0.566711 -0.068712 2 6 0 0.034931 0.185720 0.015416 3 8 0 0.006566 1.414344 0.112525 4 6 0 -1.243831 -0.633778 -0.011137 5 1 0 -2.076749 0.063282 -0.089306 6 1 0 -1.237544 -1.256877 -0.909869 7 6 0 -1.411408 -1.530485 1.224909 8 1 0 2.169155 0.132607 -0.190251 9 1 0 1.502291 -1.143103 0.845770 10 1 0 1.334394 -1.279655 -0.894869 11 1 0 -2.381391 -2.026081 1.198036 12 1 0 -0.645806 -2.304497 1.272532 13 1 0 -1.361419 -0.944718 2.143445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514316 0.000000 3 O 2.398448 1.232782 0.000000 4 C 2.591729 1.519051 2.402829 0.000000 5 H 3.480689 2.117818 2.491246 1.088924 0.000000 6 H 2.803675 2.134581 3.119057 1.093623 1.766468 7 C 3.194959 2.549535 3.452544 1.536221 2.170238 8 H 1.086628 2.144768 2.532057 3.502556 4.247670 9 H 1.092158 2.146719 3.052110 2.921453 3.890920 10 H 1.091315 2.159756 3.167901 2.800962 3.753440 11 H 4.198900 3.482710 4.326338 2.166714 2.472953 12 H 2.964402 2.871398 3.949808 2.190147 3.083599 13 H 3.516925 2.784994 3.400176 2.180077 2.552047 6 7 8 9 10 6 H 0.000000 7 C 2.159251 0.000000 8 H 3.748882 4.193922 0.000000 9 H 3.256057 2.963689 1.773551 0.000000 10 H 2.572083 3.477902 1.785440 1.754041 0.000000 11 H 2.518595 1.089590 5.224438 3.998341 4.329488 12 H 2.492095 1.089729 4.000402 2.478968 3.109522 13 H 3.071729 1.090564 4.367118 3.150263 4.075653 11 12 13 11 H 0.000000 12 H 1.759353 0.000000 13 H 1.761672 1.766236 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 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 1.132805 1.212915 0.035724 2 6 0 0.601872 -0.204791 0.072775 3 8 0 1.293428 -1.157426 -0.293268 4 6 0 -0.820756 -0.405535 0.566078 5 1 0 -0.983970 -1.477655 0.664447 6 1 0 -0.909815 0.043623 1.559223 7 6 0 -1.874904 0.212463 -0.364956 8 1 0 2.195831 1.206087 -0.189422 9 1 0 0.610270 1.784340 -0.734497 10 1 0 0.953185 1.721295 0.984541 11 1 0 -2.875695 -0.036207 -0.013122 12 1 0 -1.797843 1.298833 -0.402000 13 1 0 -1.773488 -0.171218 -1.380748 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5953269 3.8018286 2.9267191 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 0.1533000000D+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 **** 4 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 **** 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 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 **** 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 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 **** 11 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 **** 12 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 **** 13 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 **** There are 414 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. 414 basis functions, 576 primitive gaussians, 475 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.4813987569 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 13. 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 1.926 1.100 1.132805 1.212915 0.035724 2 C 2 1.926 1.100 0.601872 -0.204791 0.072775 3 O 3 1.750 1.100 1.293428 -1.157426 -0.293268 4 C 4 1.926 1.100 -0.820756 -0.405535 0.566078 5 H 5 1.443 1.100 -0.983970 -1.477655 0.664447 6 H 6 1.443 1.100 -0.909815 0.043623 1.559223 7 C 7 1.926 1.100 -1.874904 0.212463 -0.364956 8 H 8 1.443 1.100 2.195831 1.206087 -0.189422 9 H 9 1.443 1.100 0.610270 1.784340 -0.734497 10 H 10 1.443 1.100 0.953185 1.721295 0.984541 11 H 11 1.443 1.100 -2.875695 -0.036207 -0.013122 12 H 12 1.443 1.100 -1.797843 1.298833 -0.402000 13 H 13 1.443 1.100 -1.773488 -0.171218 -1.380748 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 414 RedAO= T NBF= 414 NBsUse= 414 1.00D-06 NBFU= 414 Initial guess read from the checkpoint file: metiletilzetona-b3lyp-acct.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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-06 within 200 cycles. Requested convergence on MAX density matrix=1.00D-04. Requested convergence on energy=1.00D-04. No special actions if energy rises. Error on total polarization charges = 0.00624 SCF Done: E(RB3LYP) = -232.564447569 A.U. after 1 cycles Convg = 0.2492D-08 -V/T = 2.0069 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12448 -10.27141 -10.18539 -10.17986 -10.17838 Alpha occ. eigenvalues -- -1.03912 -0.79686 -0.73875 -0.65379 -0.53690 Alpha occ. eigenvalues -- -0.47721 -0.47066 -0.44938 -0.42701 -0.40831 Alpha occ. eigenvalues -- -0.39314 -0.37712 -0.35785 -0.35189 -0.25783 Alpha virt. eigenvalues -- -0.03455 -0.01162 0.00560 0.00930 0.01540 Alpha virt. eigenvalues -- 0.03094 0.03540 0.03695 0.04373 0.05623 Alpha virt. eigenvalues -- 0.06092 0.07038 0.08013 0.08294 0.08395 Alpha virt. eigenvalues -- 0.08683 0.09081 0.09496 0.09748 0.10756 Alpha virt. eigenvalues -- 0.11057 0.11614 0.12071 0.12851 0.13637 Alpha virt. eigenvalues -- 0.14418 0.15710 0.16219 0.18305 0.18773 Alpha virt. eigenvalues -- 0.19000 0.19860 0.20089 0.20513 0.20764 Alpha virt. eigenvalues -- 0.22143 0.22853 0.24713 0.24878 0.26191 Alpha virt. eigenvalues -- 0.26294 0.27254 0.27592 0.27808 0.28255 Alpha virt. eigenvalues -- 0.29349 0.29751 0.30047 0.30968 0.31608 Alpha virt. eigenvalues -- 0.32315 0.32703 0.33199 0.33883 0.34242 Alpha virt. eigenvalues -- 0.34500 0.35423 0.35683 0.36050 0.36919 Alpha virt. eigenvalues -- 0.37314 0.37996 0.38190 0.39394 0.39582 Alpha virt. eigenvalues -- 0.40932 0.41543 0.43295 0.43882 0.45092 Alpha virt. eigenvalues -- 0.45352 0.46310 0.47568 0.47889 0.48760 Alpha virt. eigenvalues -- 0.49473 0.50195 0.51457 0.51829 0.52672 Alpha virt. eigenvalues -- 0.53643 0.54928 0.55760 0.57120 0.58207 Alpha virt. eigenvalues -- 0.59632 0.60901 0.62944 0.63063 0.65110 Alpha virt. eigenvalues -- 0.66329 0.66906 0.67477 0.68501 0.69292 Alpha virt. eigenvalues -- 0.70235 0.71282 0.71912 0.72894 0.73719 Alpha virt. eigenvalues -- 0.74040 0.74717 0.75702 0.76292 0.77746 Alpha virt. eigenvalues -- 0.77872 0.78291 0.79668 0.80000 0.80894 Alpha virt. eigenvalues -- 0.81331 0.82186 0.83219 0.83487 0.85690 Alpha virt. eigenvalues -- 0.86160 0.87140 0.89228 0.89944 0.91112 Alpha virt. eigenvalues -- 0.91732 0.92343 0.93393 0.93777 0.95422 Alpha virt. eigenvalues -- 0.96553 0.97309 0.98009 0.99457 1.00214 Alpha virt. eigenvalues -- 1.00359 1.02834 1.03437 1.04844 1.05361 Alpha virt. eigenvalues -- 1.07189 1.07431 1.08078 1.08790 1.10661 Alpha virt. eigenvalues -- 1.12267 1.12792 1.13986 1.14975 1.16027 Alpha virt. eigenvalues -- 1.17100 1.17643 1.19459 1.21288 1.21645 Alpha virt. eigenvalues -- 1.23703 1.25083 1.26350 1.27381 1.28021 Alpha virt. eigenvalues -- 1.29140 1.30824 1.32265 1.32951 1.33480 Alpha virt. eigenvalues -- 1.34392 1.35572 1.35779 1.36477 1.39038 Alpha virt. eigenvalues -- 1.39658 1.40916 1.42756 1.43177 1.44415 Alpha virt. eigenvalues -- 1.46183 1.47897 1.48436 1.49754 1.50227 Alpha virt. eigenvalues -- 1.50733 1.51968 1.53136 1.54325 1.55943 Alpha virt. eigenvalues -- 1.56163 1.57835 1.59194 1.60964 1.61685 Alpha virt. eigenvalues -- 1.63063 1.64777 1.65481 1.66720 1.67394 Alpha virt. eigenvalues -- 1.68399 1.70183 1.71245 1.73213 1.74500 Alpha virt. eigenvalues -- 1.76172 1.76619 1.78041 1.79550 1.81573 Alpha virt. eigenvalues -- 1.83784 1.84835 1.86425 1.87803 1.91435 Alpha virt. eigenvalues -- 1.92674 1.95858 1.97918 1.98712 2.00517 Alpha virt. eigenvalues -- 2.02012 2.03468 2.05039 2.06465 2.06763 Alpha virt. eigenvalues -- 2.08490 2.10142 2.13388 2.13871 2.16044 Alpha virt. eigenvalues -- 2.16804 2.18726 2.20824 2.21919 2.26559 Alpha virt. eigenvalues -- 2.29282 2.30313 2.36654 2.38964 2.41530 Alpha virt. eigenvalues -- 2.42109 2.43347 2.49050 2.52745 2.54562 Alpha virt. eigenvalues -- 2.59419 2.67076 2.70606 2.76021 2.79481 Alpha virt. eigenvalues -- 2.81635 2.84473 2.89777 2.92075 2.96648 Alpha virt. eigenvalues -- 3.03529 3.04842 3.07288 3.09113 3.13265 Alpha virt. eigenvalues -- 3.13928 3.17597 3.18248 3.20478 3.22781 Alpha virt. eigenvalues -- 3.24732 3.26034 3.27980 3.30965 3.32270 Alpha virt. eigenvalues -- 3.32419 3.33863 3.37376 3.38052 3.38855 Alpha virt. eigenvalues -- 3.39837 3.41792 3.42663 3.45526 3.47483 Alpha virt. eigenvalues -- 3.49956 3.51209 3.52653 3.54557 3.55053 Alpha virt. eigenvalues -- 3.57319 3.60230 3.61808 3.63536 3.64262 Alpha virt. eigenvalues -- 3.64955 3.66718 3.69581 3.70230 3.72020 Alpha virt. eigenvalues -- 3.74104 3.75096 3.76632 3.77296 3.81147 Alpha virt. eigenvalues -- 3.82214 3.83665 3.86010 3.88866 3.90361 Alpha virt. eigenvalues -- 3.92428 3.93380 3.95721 3.97775 3.99306 Alpha virt. eigenvalues -- 4.03617 4.06650 4.08386 4.09903 4.12310 Alpha virt. eigenvalues -- 4.15950 4.17024 4.19685 4.20464 4.22439 Alpha virt. eigenvalues -- 4.25523 4.32396 4.34561 4.36153 4.36662 Alpha virt. eigenvalues -- 4.38640 4.39374 4.41917 4.45116 4.48009 Alpha virt. eigenvalues -- 4.50290 4.51290 4.52531 4.53448 4.55262 Alpha virt. eigenvalues -- 4.57501 4.58051 4.63768 4.66470 4.67937 Alpha virt. eigenvalues -- 4.71795 4.73796 4.78340 4.81453 4.84629 Alpha virt. eigenvalues -- 4.86518 4.87550 4.88690 4.91823 4.94397 Alpha virt. eigenvalues -- 4.98825 4.99961 5.02113 5.04088 5.07434 Alpha virt. eigenvalues -- 5.07964 5.11158 5.16231 5.19607 5.21482 Alpha virt. eigenvalues -- 5.25519 5.27121 5.28689 5.29298 5.31773 Alpha virt. eigenvalues -- 5.36541 5.41584 5.44655 5.48502 5.54801 Alpha virt. eigenvalues -- 5.61412 5.63371 5.67463 5.69609 5.74290 Alpha virt. eigenvalues -- 5.77916 5.82075 5.83517 5.86300 5.87448 Alpha virt. eigenvalues -- 6.00627 6.08626 6.21824 6.30551 6.34041 Alpha virt. eigenvalues -- 6.35569 6.40057 6.44269 6.50447 6.57395 Alpha virt. eigenvalues -- 6.62735 6.76530 6.85557 6.94228 6.99427 Alpha virt. eigenvalues -- 7.10618 7.18153 7.32172 7.42135 14.32119 Alpha virt. eigenvalues -- 16.07129 16.55390 17.28020 18.73434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268226 0.139951 -0.019982 0.019526 -0.012173 0.009965 2 C 0.139951 5.177538 -0.035757 0.208692 -0.040844 -0.013456 3 O -0.019982 -0.035757 8.788470 -0.050500 0.047209 -0.013601 4 C 0.019526 0.208692 -0.050500 4.893669 0.429415 0.429268 5 H -0.012173 -0.040844 0.047209 0.429415 0.529117 -0.037061 6 H 0.009965 -0.013456 -0.013601 0.429268 -0.037061 0.451894 7 C -0.016005 0.017982 0.037323 0.119391 -0.014870 -0.016645 8 H 0.421939 -0.027358 0.006161 -0.001176 -0.002762 0.001841 9 H 0.399518 0.001389 0.005510 -0.006955 -0.003397 0.001022 10 H 0.395963 0.001500 -0.005477 -0.002644 0.001644 -0.003302 11 H 0.004304 0.007706 -0.002173 -0.029175 -0.012821 0.003247 12 H -0.012519 -0.014027 0.005198 0.005291 0.011255 -0.005310 13 H 0.000798 -0.010224 0.000786 0.012318 0.002638 0.000995 7 8 9 10 11 12 1 C -0.016005 0.421939 0.399518 0.395963 0.004304 -0.012519 2 C 0.017982 -0.027358 0.001389 0.001500 0.007706 -0.014027 3 O 0.037323 0.006161 0.005510 -0.005477 -0.002173 0.005198 4 C 0.119391 -0.001176 -0.006955 -0.002644 -0.029175 0.005291 5 H -0.014870 -0.002762 -0.003397 0.001644 -0.012821 0.011255 6 H -0.016645 0.001841 0.001022 -0.003302 0.003247 -0.005310 7 C 5.350753 -0.001818 -0.001101 0.002583 0.445155 0.402297 8 H -0.001818 0.431911 -0.005340 -0.008435 0.000450 -0.001627 9 H -0.001101 -0.005340 0.399282 -0.000346 0.002062 -0.005588 10 H 0.002583 -0.008435 -0.000346 0.385505 0.000022 0.002505 11 H 0.445155 0.000450 0.002062 0.000022 0.430744 -0.017083 12 H 0.402297 -0.001627 -0.005588 0.002505 -0.017083 0.417255 13 H 0.399207 -0.000219 -0.000654 0.000527 0.000593 -0.004804 13 1 C 0.000798 2 C -0.010224 3 O 0.000786 4 C 0.012318 5 H 0.002638 6 H 0.000995 7 C 0.399207 8 H -0.000219 9 H -0.000654 10 H 0.000527 11 H 0.000593 12 H -0.004804 13 H 0.379812 Mulliken atomic charges: 1 1 C -0.599509 2 C 0.586906 3 O -0.763167 4 C -0.027121 5 H 0.102651 6 H 0.191143 7 C -0.724251 8 H 0.186434 9 H 0.214599 10 H 0.229956 11 H 0.166971 12 H 0.217159 13 H 0.218228 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031480 2 C 0.586906 3 O -0.763167 4 C 0.266673 7 C -0.121893 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 478.8695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1832 Y= 2.7269 Z= 0.9416 Tot= 3.6179 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.7887 YY= -34.2197 ZZ= -31.2681 XY= 4.2765 XZ= 0.9132 YZ= -0.8981 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6965 YY= -1.1275 ZZ= 1.8240 XY= 4.2765 XZ= 0.9132 YZ= -0.8981 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7172 YYY= 2.2703 ZZZ= 0.2254 XYY= -3.1483 XXY= 3.9472 XXZ= 1.8267 XZZ= 0.6619 YZZ= 0.0316 YYZ= 1.0718 XYZ= -1.1884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.1389 YYYY= -191.6945 ZZZZ= -77.4726 XXXY= 8.3926 XXXZ= -1.9357 YYYX= 2.0994 YYYZ= -1.5601 ZZZX= -0.4079 ZZZY= 2.8416 XXYY= -99.3361 XXZZ= -77.5546 YYZZ= -43.4011 XXYZ= -1.7240 YYXZ= 1.0073 ZZXY= -0.1768 N-N= 1.754813987569D+02 E-N=-8.923424580063D+02 KE= 2.309810500806D+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 -0.001182063 0.002250561 0.000175831 2 6 -0.000370677 0.022181153 0.001748786 3 8 0.000649194 -0.027059308 -0.002241310 4 6 0.000963438 0.002163391 0.000115525 5 1 0.000041880 -0.000003727 0.000090846 6 1 0.000060907 0.000193875 -0.000009690 7 6 0.000202869 0.000020828 0.000239704 8 1 0.000035464 -0.000067045 0.000061403 9 1 -0.000172800 0.000085836 0.000045993 10 1 -0.000230081 0.000189527 -0.000031741 11 1 0.000075962 -0.000035597 -0.000186477 12 1 0.000062987 0.000093421 0.000071735 13 1 -0.000137080 -0.000012915 -0.000080603 ------------------------------------------------------------------- Cartesian Forces: Max 0.027059308 RMS 0.005650822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027159905 RMS 0.003745061 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00287 0.00514 0.00545 0.00577 0.04026 Eigenvalues --- 0.05312 0.05366 0.05571 0.07175 0.07371 Eigenvalues --- 0.09429 0.12846 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22005 0.24999 Eigenvalues --- 0.25000 0.28856 0.30458 0.30921 0.34397 Eigenvalues --- 0.34564 0.34661 0.34747 0.34844 0.34860 Eigenvalues --- 0.34937 0.35205 0.89937 RFO step: Lambda=-9.10816106D-04 EMin= 2.86816357D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01079567 RMS(Int)= 0.00007073 Iteration 2 RMS(Cart)= 0.00007619 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86164 -0.00257 0.00000 -0.00828 -0.00828 2.85336 R2 2.05343 -0.00003 0.00000 -0.00007 -0.00007 2.05336 R3 2.06388 -0.00003 0.00000 -0.00009 -0.00009 2.06379 R4 2.06229 -0.00009 0.00000 -0.00027 -0.00027 2.06202 R5 2.32962 -0.02716 0.00000 -0.03017 -0.03017 2.29945 R6 2.87059 -0.00239 0.00000 -0.00781 -0.00781 2.86278 R7 2.05777 -0.00004 0.00000 -0.00011 -0.00011 2.05766 R8 2.06665 -0.00011 0.00000 -0.00031 -0.00031 2.06634 R9 2.90304 -0.00003 0.00000 -0.00010 -0.00010 2.90294 R10 2.05903 -0.00005 0.00000 -0.00013 -0.00013 2.05889 R11 2.05929 -0.00002 0.00000 -0.00006 -0.00006 2.05923 R12 2.06087 -0.00008 0.00000 -0.00023 -0.00023 2.06064 A1 1.92003 0.00024 0.00000 0.00170 0.00170 1.92173 A2 1.91701 -0.00025 0.00000 -0.00161 -0.00161 1.91540 A3 1.93600 -0.00039 0.00000 -0.00257 -0.00257 1.93343 A4 1.90204 0.00005 0.00000 0.00053 0.00053 1.90256 A5 1.92206 0.00010 0.00000 0.00078 0.00078 1.92284 A6 1.86572 0.00025 0.00000 0.00118 0.00118 1.86690 A7 2.11707 -0.00110 0.00000 -0.00437 -0.00437 2.11270 A8 2.04881 0.00212 0.00000 0.00844 0.00844 2.05726 A9 2.11726 -0.00102 0.00000 -0.00407 -0.00407 2.11319 A10 1.87530 0.00017 0.00000 0.00149 0.00149 1.87679 A11 1.89325 -0.00016 0.00000 -0.00231 -0.00231 1.89094 A12 1.97432 -0.00018 0.00000 -0.00096 -0.00096 1.97337 A13 1.88612 -0.00002 0.00000 0.00039 0.00039 1.88651 A14 1.92621 -0.00001 0.00000 0.00046 0.00046 1.92667 A15 1.90633 0.00020 0.00000 0.00093 0.00093 1.90726 A16 1.92065 -0.00019 0.00000 -0.00137 -0.00137 1.91928 A17 1.95317 0.00004 0.00000 0.00032 0.00032 1.95349 A18 1.93816 0.00001 0.00000 0.00018 0.00018 1.93835 A19 1.87911 0.00006 0.00000 0.00022 0.00022 1.87932 A20 1.88167 0.00008 0.00000 0.00037 0.00037 1.88203 A21 1.88861 0.00000 0.00000 0.00032 0.00032 1.88893 D1 -0.15765 0.00004 0.00000 0.00648 0.00648 -0.15118 D2 2.99391 0.00003 0.00000 0.00571 0.00571 2.99962 D3 1.93595 0.00009 0.00000 0.00718 0.00718 1.94312 D4 -1.19568 0.00008 0.00000 0.00641 0.00641 -1.18927 D5 -2.28857 0.00001 0.00000 0.00606 0.00606 -2.28251 D6 0.86299 0.00000 0.00000 0.00529 0.00529 0.86829 D7 -3.00007 -0.00002 0.00000 -0.00292 -0.00292 -3.00299 D8 -0.96503 -0.00003 0.00000 -0.00287 -0.00287 -0.96790 D9 1.15278 -0.00001 0.00000 -0.00394 -0.00394 1.14884 D10 0.15149 -0.00002 0.00000 -0.00369 -0.00369 0.14780 D11 2.18654 -0.00004 0.00000 -0.00364 -0.00364 2.18290 D12 -1.97884 -0.00001 0.00000 -0.00471 -0.00471 -1.98355 D13 3.05364 0.00018 0.00000 0.02469 0.02469 3.07833 D14 -1.14103 0.00015 0.00000 0.02425 0.02425 -1.11678 D15 0.97156 0.00019 0.00000 0.02500 0.02500 0.99656 D16 0.95206 0.00009 0.00000 0.02309 0.02309 0.97516 D17 3.04058 0.00007 0.00000 0.02265 0.02265 3.06323 D18 -1.13003 0.00011 0.00000 0.02341 0.02341 -1.10662 D19 -1.11912 0.00000 0.00000 0.02177 0.02177 -1.09736 D20 0.96939 -0.00002 0.00000 0.02133 0.02133 0.99072 D21 3.08197 0.00002 0.00000 0.02208 0.02208 3.10405 Item Value Threshold Converged? Maximum Force 0.027160 0.002500 NO RMS Force 0.003745 0.001667 NO Maximum Displacement 0.040369 0.010000 NO RMS Displacement 0.010798 0.006667 NO Predicted change in Energy=-4.582854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345559 -0.566546 -0.070138 2 6 0 0.035880 0.180086 0.014604 3 8 0 0.009869 1.392981 0.108690 4 6 0 -1.244006 -0.630047 -0.008977 5 1 0 -2.074290 0.070466 -0.083388 6 1 0 -1.241810 -1.250799 -0.909155 7 6 0 -1.410600 -1.528237 1.226061 8 1 0 2.167948 0.133897 -0.187325 9 1 0 1.499429 -1.146338 0.842479 10 1 0 1.334022 -1.275451 -0.899583 11 1 0 -2.373093 -2.037415 1.188681 12 1 0 -0.634587 -2.291202 1.281999 13 1 0 -1.378744 -0.941346 2.144544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509933 0.000000 3 O 2.378191 1.216817 0.000000 4 C 2.591065 1.514919 2.383001 0.000000 5 H 3.478696 2.115287 2.475816 1.088866 0.000000 6 H 2.804751 2.129144 3.097141 1.093461 1.766537 7 C 3.193962 2.545250 3.435079 1.536170 2.170482 8 H 1.086589 2.142107 2.515993 3.500978 4.243986 9 H 1.092111 2.141670 3.034037 2.918556 3.887070 10 H 1.091173 2.153949 3.144921 2.802847 3.754232 11 H 4.192428 3.478349 4.314221 2.165619 2.480041 12 H 2.953590 2.857110 3.919845 2.190307 3.084559 13 H 3.530880 2.792027 3.394412 2.180072 2.543861 6 7 8 9 10 6 H 0.000000 7 C 2.159771 0.000000 8 H 3.750316 4.191224 0.000000 9 H 3.254770 2.959941 1.773814 0.000000 10 H 2.575968 3.480691 1.785779 1.754654 0.000000 11 H 2.509876 1.089519 5.218145 3.988771 4.322515 12 H 2.500462 1.089698 3.986755 2.461283 3.109095 13 H 3.072391 1.090443 4.378673 3.165639 4.091141 11 12 13 11 H 0.000000 12 H 1.759409 0.000000 13 H 1.761752 1.766314 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 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 1.144457 1.199313 0.038220 2 6 0 0.599469 -0.208460 0.070745 3 8 0 1.275288 -1.151690 -0.295629 4 6 0 -0.819534 -0.407382 0.562518 5 1 0 -0.988597 -1.479353 0.651538 6 1 0 -0.903135 0.033474 1.559672 7 6 0 -1.871004 0.225359 -0.361531 8 1 0 2.205750 1.183734 -0.194355 9 1 0 0.621560 1.779824 -0.724861 10 1 0 0.975610 1.701886 0.991934 11 1 0 -2.872085 -0.001786 0.003564 12 1 0 -1.773358 1.309737 -0.406588 13 1 0 -1.788378 -0.166974 -1.375589 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6736722 3.8220043 2.9475024 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 414 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. 414 basis functions, 576 primitive gaussians, 475 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.1414049635 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 13. 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 1.926 1.100 1.144457 1.199313 0.038220 2 C 2 1.926 1.100 0.599469 -0.208460 0.070745 3 O 3 1.750 1.100 1.275288 -1.151690 -0.295629 4 C 4 1.926 1.100 -0.819534 -0.407382 0.562518 5 H 5 1.443 1.100 -0.988597 -1.479353 0.651538 6 H 6 1.443 1.100 -0.903135 0.033474 1.559672 7 C 7 1.926 1.100 -1.871004 0.225359 -0.361531 8 H 8 1.443 1.100 2.205750 1.183734 -0.194355 9 H 9 1.443 1.100 0.621560 1.779824 -0.724861 10 H 10 1.443 1.100 0.975610 1.701886 0.991934 11 H 11 1.443 1.100 -2.872085 -0.001786 0.003564 12 H 12 1.443 1.100 -1.773358 1.309737 -0.406588 13 H 13 1.443 1.100 -1.788378 -0.166974 -1.375589 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 414 RedAO= T NBF= 414 NBsUse= 414 1.00D-06 NBFU= 414 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-06 within 200 cycles. Requested convergence on MAX density matrix=1.00D-04. Requested convergence on energy=1.00D-04. No special actions if energy rises. Error on total polarization charges = 0.00622 SCF Done: E(RB3LYP) = -232.564944399 A.U. after 6 cycles Convg = 0.1596D-06 -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 0.000330787 -0.000846698 0.000070054 2 6 -0.000128953 0.005394447 0.000396560 3 8 0.000034846 -0.003061414 -0.000329220 4 6 -0.000065869 -0.000836780 0.000100354 5 1 0.000117828 0.000047214 0.000055281 6 1 -0.000289515 -0.000201323 -0.000051212 7 6 -0.000297379 -0.000155940 -0.000172599 8 1 -0.000126823 0.000023235 -0.000001335 9 1 0.000175607 -0.000167874 -0.000102979 10 1 0.000234671 -0.000163718 -0.000026846 11 1 0.000020423 -0.000134434 0.000065791 12 1 0.000024734 0.000044612 0.000029395 13 1 -0.000030357 0.000058673 -0.000033243 ------------------------------------------------------------------- Cartesian Forces: Max 0.005394447 RMS 0.001022703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003078392 RMS 0.000509713 Search for a local minimum. Step number 2 out of a maximum of 64 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= -4.97D-04 DEPred=-4.58D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 7.95D-02 DXNew= 5.0454D-01 2.3848D-01 Trust test= 1.08D+00 RLast= 7.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00514 0.00545 0.00576 0.04038 Eigenvalues --- 0.05314 0.05365 0.05579 0.07181 0.07386 Eigenvalues --- 0.09427 0.12858 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16082 0.22012 0.24999 Eigenvalues --- 0.25596 0.28856 0.30642 0.32226 0.34403 Eigenvalues --- 0.34565 0.34665 0.34748 0.34844 0.34861 Eigenvalues --- 0.34936 0.35204 0.77960 RFO step: Lambda=-3.15779454D-05 EMin= 2.85016000D-03 Quartic linear search produced a step of 0.07491. Iteration 1 RMS(Cart)= 0.00416548 RMS(Int)= 0.00001388 Iteration 2 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85336 0.00112 -0.00062 0.00424 0.00362 2.85698 R2 2.05336 -0.00008 -0.00001 -0.00025 -0.00026 2.05310 R3 2.06379 0.00003 -0.00001 0.00009 0.00009 2.06388 R4 2.06202 0.00013 -0.00002 0.00041 0.00039 2.06241 R5 2.29945 -0.00308 -0.00226 -0.00243 -0.00469 2.29476 R6 2.86278 0.00106 -0.00058 0.00408 0.00350 2.86628 R7 2.05766 -0.00006 -0.00001 -0.00018 -0.00019 2.05747 R8 2.06634 0.00015 -0.00002 0.00049 0.00047 2.06681 R9 2.90294 0.00005 -0.00001 0.00018 0.00017 2.90312 R10 2.05889 0.00004 -0.00001 0.00014 0.00013 2.05902 R11 2.05923 -0.00001 0.00000 -0.00004 -0.00005 2.05918 R12 2.06064 0.00000 -0.00002 0.00002 0.00001 2.06064 A1 1.92173 -0.00026 0.00013 -0.00202 -0.00189 1.91984 A2 1.91540 0.00035 -0.00012 0.00256 0.00244 1.91784 A3 1.93343 0.00034 -0.00019 0.00240 0.00221 1.93564 A4 1.90256 -0.00005 0.00004 -0.00036 -0.00032 1.90224 A5 1.92284 -0.00009 0.00006 -0.00096 -0.00090 1.92194 A6 1.86690 -0.00029 0.00009 -0.00162 -0.00153 1.86536 A7 2.11270 0.00049 -0.00033 0.00229 0.00196 2.11465 A8 2.05726 -0.00092 0.00063 -0.00430 -0.00367 2.05358 A9 2.11319 0.00043 -0.00030 0.00205 0.00175 2.11494 A10 1.87679 -0.00023 0.00011 -0.00195 -0.00184 1.87495 A11 1.89094 0.00012 -0.00017 0.00281 0.00263 1.89358 A12 1.97337 0.00039 -0.00007 0.00222 0.00215 1.97551 A13 1.88651 0.00004 0.00003 -0.00073 -0.00070 1.88580 A14 1.92667 -0.00006 0.00003 -0.00101 -0.00098 1.92569 A15 1.90726 -0.00027 0.00007 -0.00137 -0.00131 1.90595 A16 1.91928 0.00020 -0.00010 0.00163 0.00153 1.92081 A17 1.95349 -0.00002 0.00002 -0.00025 -0.00022 1.95327 A18 1.93835 -0.00012 0.00001 -0.00096 -0.00095 1.93739 A19 1.87932 -0.00007 0.00002 -0.00024 -0.00023 1.87910 A20 1.88203 -0.00002 0.00003 0.00004 0.00007 1.88210 A21 1.88893 0.00004 0.00002 -0.00021 -0.00019 1.88874 D1 -0.15118 0.00001 0.00049 0.00513 0.00562 -0.14556 D2 2.99962 -0.00001 0.00043 0.00036 0.00079 3.00040 D3 1.94312 0.00001 0.00054 0.00504 0.00557 1.94870 D4 -1.18927 -0.00002 0.00048 0.00027 0.00074 -1.18852 D5 -2.28251 0.00008 0.00045 0.00610 0.00655 -2.27595 D6 0.86829 0.00005 0.00040 0.00132 0.00172 0.87001 D7 -3.00299 0.00001 -0.00022 0.00045 0.00023 -3.00276 D8 -0.96790 0.00000 -0.00022 0.00001 -0.00020 -0.96811 D9 1.14884 -0.00001 -0.00029 0.00168 0.00138 1.15022 D10 0.14780 -0.00002 -0.00028 -0.00432 -0.00460 0.14320 D11 2.18290 -0.00002 -0.00027 -0.00476 -0.00504 2.17786 D12 -1.98355 -0.00003 -0.00035 -0.00310 -0.00345 -1.98700 D13 3.07833 -0.00006 0.00185 0.00467 0.00652 3.08485 D14 -1.11678 -0.00003 0.00182 0.00529 0.00711 -1.10967 D15 0.99656 -0.00009 0.00187 0.00417 0.00604 1.00260 D16 0.97516 0.00001 0.00173 0.00638 0.00811 0.98327 D17 3.06323 0.00004 0.00170 0.00701 0.00871 3.07193 D18 -1.10662 -0.00002 0.00175 0.00589 0.00764 -1.09898 D19 -1.09736 0.00015 0.00163 0.00874 0.01037 -1.08699 D20 0.99072 0.00018 0.00160 0.00936 0.01096 1.00168 D21 3.10405 0.00013 0.00165 0.00824 0.00989 3.11395 Item Value Threshold Converged? Maximum Force 0.003078 0.002500 NO RMS Force 0.000510 0.001667 YES Maximum Displacement 0.017043 0.010000 NO RMS Displacement 0.004166 0.006667 YES Predicted change in Energy=-1.933441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346209 -0.567251 -0.070915 2 6 0 0.036741 0.183375 0.015868 3 8 0 0.011272 1.394101 0.105860 4 6 0 -1.243688 -0.629365 -0.007570 5 1 0 -2.073542 0.071610 -0.080952 6 1 0 -1.244021 -1.250330 -0.907904 7 6 0 -1.412044 -1.528641 1.226554 8 1 0 2.168796 0.132854 -0.187463 9 1 0 1.501564 -1.149701 0.839812 10 1 0 1.335044 -1.274998 -0.901625 11 1 0 -2.371236 -2.043861 1.185373 12 1 0 -0.631754 -2.286871 1.286740 13 1 0 -1.387762 -0.940873 2.144711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511846 0.000000 3 O 2.379120 1.214333 0.000000 4 C 2.591417 1.516771 2.383738 0.000000 5 H 3.478928 2.115457 2.475951 1.088764 0.000000 6 H 2.806500 2.132889 3.097821 1.093708 1.766204 7 C 3.196194 2.548673 3.438634 1.536262 2.169782 8 H 1.086453 2.142325 2.516286 3.501198 4.244117 9 H 1.092156 2.145153 3.038188 2.919797 3.888546 10 H 1.091380 2.157368 3.145074 2.804646 3.755704 11 H 4.192617 3.482338 4.319870 2.166859 2.483429 12 H 2.951721 2.857292 3.918866 2.190211 3.084115 13 H 3.538812 2.797340 3.400928 2.179474 2.539486 6 7 8 9 10 6 H 0.000000 7 C 2.159073 0.000000 8 H 3.752273 4.193140 0.000000 9 H 3.256205 2.963490 1.773539 0.000000 10 H 2.579190 3.484246 1.785279 1.753862 0.000000 11 H 2.506415 1.089586 5.218684 3.989676 4.322410 12 H 2.503148 1.089673 3.983896 2.458444 3.111451 13 H 3.071625 1.090446 4.386460 3.177196 4.099448 11 12 13 11 H 0.000000 12 H 1.759297 0.000000 13 H 1.761855 1.766175 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 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 1.143901 1.200743 0.038349 2 6 0 0.601145 -0.210002 0.068246 3 8 0 1.277370 -1.151226 -0.294275 4 6 0 -0.819531 -0.407598 0.561429 5 1 0 -0.988033 -1.479645 0.649345 6 1 0 -0.904594 0.031754 1.559393 7 6 0 -1.873335 0.224593 -0.360490 8 1 0 2.204804 1.185821 -0.195410 9 1 0 0.620537 1.784063 -0.722330 10 1 0 0.976861 1.702554 0.993019 11 1 0 -2.874126 0.003806 0.009466 12 1 0 -1.771334 1.308274 -0.411649 13 1 0 -1.796154 -0.173236 -1.372838 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6734563 3.8167956 2.9427100 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 414 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. 414 basis functions, 576 primitive gaussians, 475 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.0977774875 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 13. 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 1.926 1.100 1.143901 1.200743 0.038349 2 C 2 1.926 1.100 0.601145 -0.210002 0.068246 3 O 3 1.750 1.100 1.277370 -1.151226 -0.294275 4 C 4 1.926 1.100 -0.819531 -0.407598 0.561429 5 H 5 1.443 1.100 -0.988033 -1.479645 0.649345 6 H 6 1.443 1.100 -0.904594 0.031754 1.559393 7 C 7 1.926 1.100 -1.873335 0.224593 -0.360490 8 H 8 1.443 1.100 2.204804 1.185821 -0.195410 9 H 9 1.443 1.100 0.620537 1.784063 -0.722330 10 H 10 1.443 1.100 0.976861 1.702554 0.993019 11 H 11 1.443 1.100 -2.874126 0.003806 0.009466 12 H 12 1.443 1.100 -1.771334 1.308274 -0.411649 13 H 13 1.443 1.100 -1.796154 -0.173236 -1.372838 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 414 RedAO= T NBF= 414 NBsUse= 414 1.00D-06 NBFU= 414 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-06 within 200 cycles. Requested convergence on MAX density matrix=1.00D-04. Requested convergence on energy=1.00D-04. No special actions if energy rises. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -232.564965229 A.U. after 4 cycles Convg = 0.5065D-06 -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 0.000220975 -0.000405133 0.000247987 2 6 -0.000030618 0.000632758 -0.000512994 3 8 -0.000002900 -0.000038308 0.000109285 4 6 -0.000213054 -0.000518042 0.000271186 5 1 -0.000050564 0.000067757 0.000001955 6 1 0.000048703 0.000094690 0.000004243 7 6 -0.000025176 0.000074540 -0.000096814 8 1 0.000059766 0.000050661 -0.000008627 9 1 0.000008450 -0.000005957 -0.000048163 10 1 -0.000050036 0.000081743 -0.000005640 11 1 0.000025858 -0.000024059 -0.000028741 12 1 0.000034507 -0.000001434 0.000032276 13 1 -0.000025911 -0.000009215 0.000034046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632758 RMS 0.000189318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000344822 RMS 0.000096498 Search for a local minimum. Step number 3 out of a maximum of 64 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= -2.08D-05 DEPred=-1.93D-05 R= 1.08D+00 SS= 1.41D+00 RLast= 3.05D-02 DXNew= 5.0454D-01 9.1611D-02 Trust test= 1.08D+00 RLast= 3.05D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00273 0.00510 0.00559 0.00611 0.04076 Eigenvalues --- 0.05325 0.05377 0.05571 0.07146 0.07380 Eigenvalues --- 0.09519 0.13035 0.15822 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16667 0.21470 0.23493 Eigenvalues --- 0.25001 0.28757 0.29160 0.30713 0.34447 Eigenvalues --- 0.34572 0.34701 0.34751 0.34847 0.34863 Eigenvalues --- 0.35000 0.35298 0.82118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.61993409D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12055 -0.12055 Iteration 1 RMS(Cart)= 0.00650539 RMS(Int)= 0.00002900 Iteration 2 RMS(Cart)= 0.00003843 RMS(Int)= 0.00001400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001400 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85698 0.00034 0.00044 0.00161 0.00204 2.85902 R2 2.05310 0.00008 -0.00003 0.00020 0.00017 2.05327 R3 2.06388 -0.00004 0.00001 -0.00010 -0.00009 2.06378 R4 2.06241 -0.00004 0.00005 -0.00009 -0.00004 2.06237 R5 2.29476 -0.00003 -0.00057 -0.00108 -0.00164 2.29311 R6 2.86628 0.00033 0.00042 0.00157 0.00199 2.86828 R7 2.05747 0.00008 -0.00002 0.00024 0.00022 2.05768 R8 2.06681 -0.00006 0.00006 -0.00014 -0.00008 2.06673 R9 2.90312 -0.00007 0.00002 -0.00027 -0.00025 2.90287 R10 2.05902 -0.00001 0.00002 -0.00002 0.00000 2.05902 R11 2.05918 0.00002 -0.00001 0.00007 0.00007 2.05925 R12 2.06064 0.00003 0.00000 0.00008 0.00008 2.06072 A1 1.91984 0.00002 -0.00023 -0.00008 -0.00030 1.91953 A2 1.91784 0.00007 0.00029 0.00093 0.00123 1.91907 A3 1.93564 -0.00013 0.00027 -0.00078 -0.00051 1.93513 A4 1.90224 -0.00001 -0.00004 0.00020 0.00016 1.90241 A5 1.92194 0.00002 -0.00011 -0.00023 -0.00034 1.92160 A6 1.86536 0.00003 -0.00018 -0.00002 -0.00020 1.86516 A7 2.11465 0.00016 0.00024 0.00086 0.00104 2.11569 A8 2.05358 -0.00031 -0.00044 -0.00178 -0.00228 2.05130 A9 2.11494 0.00016 0.00021 0.00084 0.00099 2.11593 A10 1.87495 -0.00001 -0.00022 -0.00012 -0.00034 1.87462 A11 1.89358 -0.00011 0.00032 -0.00089 -0.00058 1.89300 A12 1.97551 0.00009 0.00026 0.00074 0.00100 1.97651 A13 1.88580 0.00001 -0.00008 -0.00010 -0.00019 1.88562 A14 1.92569 -0.00002 -0.00012 0.00008 -0.00004 1.92565 A15 1.90595 0.00004 -0.00016 0.00023 0.00007 1.90602 A16 1.92081 -0.00002 0.00018 -0.00001 0.00018 1.92098 A17 1.95327 0.00001 -0.00003 0.00005 0.00002 1.95329 A18 1.93739 0.00004 -0.00011 0.00021 0.00009 1.93749 A19 1.87910 0.00000 -0.00003 -0.00012 -0.00015 1.87895 A20 1.88210 0.00000 0.00001 0.00003 0.00004 1.88214 A21 1.88874 -0.00003 -0.00002 -0.00017 -0.00019 1.88855 D1 -0.14556 -0.00006 0.00068 -0.00634 -0.00566 -0.15122 D2 3.00040 0.00004 0.00009 0.01421 0.01431 3.01471 D3 1.94870 -0.00001 0.00067 -0.00555 -0.00488 1.94382 D4 -1.18852 0.00009 0.00009 0.01500 0.01509 -1.17344 D5 -2.27595 -0.00002 0.00079 -0.00547 -0.00468 -2.28064 D6 0.87001 0.00009 0.00021 0.01508 0.01529 0.88530 D7 -3.00276 -0.00004 0.00003 -0.01206 -0.01203 -3.01479 D8 -0.96811 -0.00009 -0.00002 -0.01270 -0.01273 -0.98083 D9 1.15022 -0.00006 0.00017 -0.01255 -0.01238 1.13784 D10 0.14320 0.00007 -0.00055 0.00850 0.00794 0.15115 D11 2.17786 0.00001 -0.00061 0.00786 0.00725 2.18511 D12 -1.98700 0.00005 -0.00042 0.00801 0.00759 -1.97941 D13 3.08485 0.00005 0.00079 0.00886 0.00965 3.09449 D14 -1.10967 0.00004 0.00086 0.00874 0.00959 -1.10008 D15 1.00260 0.00005 0.00073 0.00870 0.00943 1.01203 D16 0.98327 0.00002 0.00098 0.00845 0.00943 0.99270 D17 3.07193 0.00001 0.00105 0.00832 0.00937 3.08131 D18 -1.09898 0.00002 0.00092 0.00829 0.00921 -1.08977 D19 -1.08699 0.00000 0.00125 0.00838 0.00963 -1.07736 D20 1.00168 -0.00001 0.00132 0.00826 0.00958 1.01126 D21 3.11395 -0.00001 0.00119 0.00822 0.00941 3.12336 Item Value Threshold Converged? Maximum Force 0.000345 0.002500 YES RMS Force 0.000096 0.001667 YES Maximum Displacement 0.019147 0.010000 NO RMS Displacement 0.006515 0.006667 YES Predicted change in Energy=-5.779692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344403 -0.569502 -0.069947 2 6 0 0.035644 0.185535 0.007616 3 8 0 0.011990 1.394835 0.105227 4 6 0 -1.245660 -0.627973 -0.008521 5 1 0 -2.075852 0.073196 -0.077808 6 1 0 -1.250516 -1.248615 -0.909012 7 6 0 -1.408327 -1.527439 1.226066 8 1 0 2.169893 0.128577 -0.178720 9 1 0 1.491431 -1.154965 0.840171 10 1 0 1.337607 -1.274966 -0.902615 11 1 0 -2.363589 -2.049890 1.184675 12 1 0 -0.622489 -2.279868 1.287476 13 1 0 -1.388958 -0.938878 2.143882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512927 0.000000 3 O 2.380049 1.213464 0.000000 4 C 2.591451 1.517826 2.384612 0.000000 5 H 3.480125 2.116208 2.477765 1.088879 0.000000 6 H 2.810486 2.133355 3.100070 1.093666 1.766144 7 C 3.189798 2.550285 3.437043 1.536133 2.169726 8 H 1.086545 2.143125 2.518051 3.502475 4.247305 9 H 1.092108 2.146953 3.038153 2.913703 3.882857 10 H 1.091357 2.157936 3.146560 2.809140 3.761589 11 H 4.185072 3.484094 4.321425 2.166871 2.486795 12 H 2.938812 2.854715 3.911997 2.190139 3.084344 13 H 3.536770 2.803111 3.400733 2.179457 2.536144 6 7 8 9 10 6 H 0.000000 7 C 2.158983 0.000000 8 H 3.758880 4.185626 0.000000 9 H 3.253719 2.948940 1.773677 0.000000 10 H 2.588265 3.483558 1.785121 1.753672 0.000000 11 H 2.502898 1.089584 5.211240 3.972499 4.319274 12 H 2.506484 1.089708 3.968341 2.436010 3.106171 13 H 3.071688 1.090488 4.381707 3.169069 4.102225 11 12 13 11 H 0.000000 12 H 1.759229 0.000000 13 H 1.761911 1.766114 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 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 1.138629 1.203269 0.039024 2 6 0 0.603930 -0.211582 0.074292 3 8 0 1.279439 -1.148705 -0.297167 4 6 0 -0.819794 -0.411611 0.560905 5 1 0 -0.988229 -1.484226 0.643273 6 1 0 -0.908339 0.022852 1.560658 7 6 0 -1.870745 0.224424 -0.361411 8 1 0 2.197948 1.193935 -0.202500 9 1 0 0.606567 1.784031 -0.717499 10 1 0 0.976294 1.704278 0.994899 11 1 0 -2.872525 0.009703 0.009433 12 1 0 -1.763095 1.307497 -0.414574 13 1 0 -1.796252 -0.175434 -1.373206 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6616383 3.8218012 2.9452517 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 414 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. 414 basis functions, 576 primitive gaussians, 475 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.1058032995 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 13. 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 1.138629 1.203269 0.039024 2 C 2 1.925 1.100 0.603930 -0.211582 0.074292 3 O 3 1.750 1.100 1.279439 -1.148705 -0.297167 4 C 4 1.925 1.100 -0.819794 -0.411611 0.560905 5 H 5 1.443 1.100 -0.988229 -1.484226 0.643273 6 H 6 1.443 1.100 -0.908339 0.022852 1.560658 7 C 7 1.925 1.100 -1.870745 0.224424 -0.361411 8 H 8 1.443 1.100 2.197948 1.193935 -0.202500 9 H 9 1.443 1.100 0.606567 1.784031 -0.717499 10 H 10 1.443 1.100 0.976294 1.704278 0.994899 11 H 11 1.443 1.100 -2.872525 0.009703 0.009433 12 H 12 1.443 1.100 -1.763095 1.307497 -0.414574 13 H 13 1.443 1.100 -1.796252 -0.175434 -1.373206 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 414 RedAO= T NBF= 414 NBsUse= 414 1.00D-06 NBFU= 414 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-06 within 200 cycles. Requested convergence on MAX density matrix=1.00D-04. Requested convergence on energy=1.00D-04. No special actions if energy rises. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -232.564951949 A.U. after 4 cycles Convg = 0.5125D-06 -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 0.000056169 0.000060124 -0.000640904 2 6 0.000086958 -0.001342486 0.002275653 3 8 -0.000032241 0.001008318 -0.000754249 4 6 -0.000069839 -0.000071080 -0.000603543 5 1 -0.000043970 0.000004147 -0.000036802 6 1 -0.000024184 -0.000012086 -0.000040704 7 6 0.000153352 0.000137012 0.000005851 8 1 0.000052917 0.000005824 -0.000038462 9 1 -0.000176031 0.000171632 -0.000046253 10 1 0.000029535 0.000016081 -0.000055466 11 1 0.000009542 0.000041754 -0.000062461 12 1 -0.000050115 -0.000001318 0.000011433 13 1 0.000007906 -0.000017922 -0.000014092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002275653 RMS 0.000493415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000944403 RMS 0.000198063 Search for a local minimum. Step number 4 out of a maximum of 64 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 4 DE= 1.33D-05 DEPred=-5.78D-06 R=-2.30D+00 Trust test=-2.30D+00 RLast= 4.70D-02 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00208 0.00504 0.00543 0.02578 0.04071 Eigenvalues --- 0.05294 0.05388 0.05570 0.07135 0.07378 Eigenvalues --- 0.09537 0.13061 0.15835 0.16000 0.16000 Eigenvalues --- 0.16000 0.16254 0.16770 0.18409 0.22463 Eigenvalues --- 0.24995 0.27730 0.29080 0.30716 0.34445 Eigenvalues --- 0.34636 0.34696 0.34752 0.34853 0.34864 Eigenvalues --- 0.35017 0.35348 0.59772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.94771119D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.22432 0.90882 -0.13314 Iteration 1 RMS(Cart)= 0.00422817 RMS(Int)= 0.00001238 Iteration 2 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85902 -0.00011 -0.00110 0.00068 -0.00042 2.85860 R2 2.05327 0.00004 -0.00017 0.00025 0.00008 2.05335 R3 2.06378 -0.00015 0.00008 -0.00019 -0.00011 2.06368 R4 2.06237 0.00004 0.00009 -0.00013 -0.00004 2.06232 R5 2.29311 0.00094 0.00065 0.00033 0.00098 2.29409 R6 2.86828 -0.00003 -0.00108 0.00072 -0.00036 2.86792 R7 2.05768 0.00004 -0.00019 0.00027 0.00007 2.05776 R8 2.06673 0.00004 0.00012 -0.00018 -0.00006 2.06667 R9 2.90287 -0.00016 0.00021 -0.00037 -0.00016 2.90271 R10 2.05902 -0.00003 0.00002 -0.00005 -0.00003 2.05898 R11 2.05925 -0.00004 -0.00006 0.00005 -0.00001 2.05924 R12 2.06072 -0.00002 -0.00006 0.00006 0.00000 2.06072 A1 1.91953 0.00009 -0.00002 0.00040 0.00039 1.91992 A2 1.91907 -0.00029 -0.00063 -0.00002 -0.00065 1.91842 A3 1.93513 0.00005 0.00069 -0.00101 -0.00031 1.93481 A4 1.90241 0.00008 -0.00017 0.00031 0.00014 1.90255 A5 1.92160 -0.00005 0.00015 -0.00007 0.00008 1.92168 A6 1.86516 0.00012 -0.00005 0.00040 0.00036 1.86552 A7 2.11569 -0.00008 -0.00055 0.00037 -0.00017 2.11552 A8 2.05130 0.00014 0.00128 -0.00075 0.00054 2.05184 A9 2.11593 -0.00005 -0.00054 0.00041 -0.00012 2.11581 A10 1.87462 0.00004 0.00002 0.00021 0.00023 1.87485 A11 1.89300 0.00006 0.00080 -0.00114 -0.00035 1.89265 A12 1.97651 -0.00014 -0.00049 0.00012 -0.00037 1.97615 A13 1.88562 -0.00004 0.00005 0.00000 0.00005 1.88567 A14 1.92565 0.00002 -0.00010 0.00021 0.00011 1.92577 A15 1.90602 0.00006 -0.00023 0.00056 0.00032 1.90635 A16 1.92098 -0.00012 0.00007 -0.00047 -0.00040 1.92058 A17 1.95329 0.00006 -0.00005 0.00017 0.00012 1.95341 A18 1.93749 0.00002 -0.00020 0.00040 0.00020 1.93769 A19 1.87895 0.00002 0.00008 -0.00007 0.00001 1.87896 A20 1.88214 0.00004 -0.00002 0.00003 0.00001 1.88216 A21 1.88855 -0.00002 0.00012 -0.00008 0.00004 1.88859 D1 -0.15122 0.00030 0.00514 0.00350 0.00864 -0.14258 D2 3.01471 -0.00026 -0.01099 0.00202 -0.00898 3.00573 D3 1.94382 0.00027 0.00453 0.00412 0.00865 1.95246 D4 -1.17344 -0.00029 -0.01160 0.00264 -0.00897 -1.18240 D5 -2.28064 0.00027 0.00451 0.00398 0.00849 -2.27215 D6 0.88530 -0.00030 -0.01163 0.00250 -0.00913 0.87617 D7 -3.01479 0.00029 0.00936 0.00032 0.00968 -3.00511 D8 -0.98083 0.00029 0.00984 -0.00016 0.00968 -0.97115 D9 1.13784 0.00032 0.00979 -0.00018 0.00961 1.14745 D10 0.15115 -0.00027 -0.00677 -0.00116 -0.00794 0.14321 D11 2.18511 -0.00027 -0.00629 -0.00164 -0.00794 2.17717 D12 -1.97941 -0.00024 -0.00635 -0.00166 -0.00801 -1.98742 D13 3.09449 -0.00003 -0.00662 0.00546 -0.00115 3.09334 D14 -1.10008 -0.00005 -0.00650 0.00517 -0.00132 -1.10140 D15 1.01203 -0.00001 -0.00651 0.00547 -0.00104 1.01099 D16 0.99270 0.00000 -0.00623 0.00495 -0.00128 0.99141 D17 3.08131 -0.00002 -0.00611 0.00466 -0.00145 3.07986 D18 -1.08977 0.00002 -0.00613 0.00495 -0.00117 -1.09094 D19 -1.07736 0.00000 -0.00609 0.00448 -0.00161 -1.07897 D20 1.01126 -0.00002 -0.00597 0.00419 -0.00178 1.00948 D21 3.12336 0.00002 -0.00599 0.00449 -0.00150 3.12186 Item Value Threshold Converged? Maximum Force 0.000944 0.002500 YES RMS Force 0.000198 0.001667 YES Maximum Displacement 0.012762 0.010000 NO RMS Displacement 0.004222 0.006667 YES Predicted change in Energy=-1.593706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345769 -0.568587 -0.071144 2 6 0 0.036814 0.184807 0.014369 3 8 0 0.012365 1.395234 0.103891 4 6 0 -1.244260 -0.628595 -0.006833 5 1 0 -2.074370 0.072418 -0.079235 6 1 0 -1.245298 -1.248952 -0.907495 7 6 0 -1.411153 -1.528072 1.227078 8 1 0 2.170129 0.130199 -0.184292 9 1 0 1.498077 -1.154125 0.837989 10 1 0 1.334600 -1.273592 -0.904122 11 1 0 -2.366758 -2.049594 1.182478 12 1 0 -0.626216 -2.281256 1.290659 13 1 0 -1.394124 -0.939838 2.145146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512705 0.000000 3 O 2.380167 1.213980 0.000000 4 C 2.591522 1.517637 2.384796 0.000000 5 H 3.479699 2.116245 2.477467 1.088918 0.000000 6 H 2.806423 2.132911 3.097796 1.093635 1.766180 7 C 3.194779 2.549750 3.440011 1.536050 2.169765 8 H 1.086588 2.143240 2.517798 3.502186 4.246192 9 H 1.092051 2.146247 3.040637 2.917245 3.886912 10 H 1.091334 2.157499 3.144365 2.805650 3.756762 11 H 4.189010 3.483415 4.323241 2.166495 2.486029 12 H 2.945585 2.854819 3.915710 2.190150 3.084403 13 H 3.543555 2.802253 3.405509 2.179529 2.536783 6 7 8 9 10 6 H 0.000000 7 C 2.159124 0.000000 8 H 3.753694 4.191349 0.000000 9 H 3.252970 2.958859 1.773753 0.000000 10 H 2.580018 3.485102 1.785187 1.753838 0.000000 11 H 2.503335 1.089566 5.215640 3.982146 4.319274 12 H 2.506152 1.089704 3.976197 2.447030 3.110829 13 H 3.071859 1.090486 4.390348 3.181102 4.105529 11 12 13 11 H 0.000000 12 H 1.759221 0.000000 13 H 1.761904 1.766135 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 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 1.141570 1.202420 0.038593 2 6 0 0.602225 -0.210550 0.068604 3 8 0 1.279592 -1.150285 -0.294464 4 6 0 -0.819603 -0.409152 0.560726 5 1 0 -0.987805 -1.481507 0.647368 6 1 0 -0.904417 0.028752 1.559267 7 6 0 -1.873364 0.223832 -0.360343 8 1 0 2.201773 1.190612 -0.199107 9 1 0 0.613775 1.786085 -0.718601 10 1 0 0.977120 1.701481 0.995100 11 1 0 -2.873825 0.009185 0.014036 12 1 0 -1.766775 1.306857 -0.416482 13 1 0 -1.801546 -0.178487 -1.371353 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6693907 3.8164166 2.9415147 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 414 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. 414 basis functions, 576 primitive gaussians, 475 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.0749378774 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 13. 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 1.141570 1.202420 0.038593 2 C 2 1.925 1.100 0.602225 -0.210550 0.068604 3 O 3 1.750 1.100 1.279592 -1.150285 -0.294464 4 C 4 1.925 1.100 -0.819603 -0.409152 0.560726 5 H 5 1.443 1.100 -0.987805 -1.481507 0.647368 6 H 6 1.443 1.100 -0.904417 0.028752 1.559267 7 C 7 1.925 1.100 -1.873364 0.223832 -0.360343 8 H 8 1.443 1.100 2.201773 1.190612 -0.199107 9 H 9 1.443 1.100 0.613775 1.786085 -0.718601 10 H 10 1.443 1.100 0.977120 1.701481 0.995100 11 H 11 1.443 1.100 -2.873825 0.009185 0.014036 12 H 12 1.443 1.100 -1.766775 1.306857 -0.416482 13 H 13 1.443 1.100 -1.801546 -0.178487 -1.371353 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 414 RedAO= T NBF= 414 NBsUse= 414 1.00D-06 NBFU= 414 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-06 within 200 cycles. Requested convergence on MAX density matrix=1.00D-04. Requested convergence on energy=1.00D-04. No special actions if energy rises. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -232.564968022 A.U. after 4 cycles Convg = 0.5647D-06 -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 0.000039974 -0.000003951 0.000093657 2 6 0.000019477 -0.000246528 -0.000091833 3 8 -0.000010735 0.000218446 -0.000006424 4 6 -0.000009208 -0.000077918 0.000125486 5 1 -0.000006644 0.000003856 -0.000005903 6 1 0.000032301 0.000027148 -0.000020156 7 6 -0.000007504 0.000044060 -0.000060898 8 1 -0.000003657 0.000004093 -0.000000714 9 1 -0.000016982 0.000012111 -0.000018862 10 1 -0.000032983 0.000047349 -0.000030401 11 1 -0.000006567 -0.000019979 -0.000000952 12 1 0.000001701 -0.000009145 0.000013923 13 1 0.000000826 0.000000458 0.000003075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246528 RMS 0.000064758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000216764 RMS 0.000037109 Search for a local minimum. Step number 5 out of a maximum of 64 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 4 5 DE= -1.61D-05 DEPred=-1.59D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 3.09D-02 DXNew= 2.5227D-01 9.2761D-02 Trust test= 1.01D+00 RLast= 3.09D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00252 0.00494 0.00524 0.02954 0.04143 Eigenvalues --- 0.05321 0.05391 0.05572 0.07094 0.07375 Eigenvalues --- 0.09452 0.13016 0.15864 0.16000 0.16000 Eigenvalues --- 0.16035 0.16204 0.16680 0.20783 0.23636 Eigenvalues --- 0.25003 0.28411 0.29496 0.30814 0.34461 Eigenvalues --- 0.34618 0.34712 0.34756 0.34856 0.34876 Eigenvalues --- 0.35023 0.35388 0.74857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.36821599D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26222 -0.05357 -0.25520 0.04655 Iteration 1 RMS(Cart)= 0.00171958 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85860 -0.00003 0.00015 -0.00010 0.00005 2.85865 R2 2.05335 0.00000 0.00007 -0.00007 0.00000 2.05335 R3 2.06368 -0.00002 -0.00005 -0.00005 -0.00010 2.06358 R4 2.06232 0.00000 -0.00004 0.00004 0.00000 2.06232 R5 2.29409 0.00022 0.00013 0.00005 0.00018 2.29427 R6 2.86792 0.00000 0.00016 0.00005 0.00021 2.86813 R7 2.05776 0.00001 0.00007 -0.00002 0.00005 2.05781 R8 2.06667 0.00000 -0.00005 0.00005 0.00000 2.06667 R9 2.90271 -0.00005 -0.00010 -0.00013 -0.00023 2.90249 R10 2.05898 0.00001 -0.00002 0.00007 0.00006 2.05904 R11 2.05924 0.00001 0.00001 0.00001 0.00002 2.05926 R12 2.06072 0.00001 0.00002 0.00001 0.00002 2.06074 A1 1.91992 0.00002 0.00013 -0.00005 0.00008 1.92000 A2 1.91842 0.00001 -0.00003 0.00026 0.00024 1.91866 A3 1.93481 -0.00008 -0.00029 -0.00047 -0.00076 1.93405 A4 1.90255 0.00001 0.00009 0.00019 0.00028 1.90282 A5 1.92168 0.00001 -0.00001 -0.00010 -0.00011 1.92157 A6 1.86552 0.00004 0.00012 0.00018 0.00030 1.86582 A7 2.11552 0.00000 0.00008 0.00002 0.00009 2.11561 A8 2.05184 0.00000 -0.00016 -0.00002 -0.00019 2.05165 A9 2.11581 0.00000 0.00009 0.00000 0.00010 2.11590 A10 1.87485 -0.00002 0.00008 -0.00024 -0.00016 1.87468 A11 1.89265 -0.00006 -0.00033 -0.00020 -0.00054 1.89212 A12 1.97615 0.00007 0.00001 0.00048 0.00050 1.97665 A13 1.88567 0.00001 0.00001 -0.00009 -0.00008 1.88559 A14 1.92577 -0.00002 0.00007 -0.00014 -0.00007 1.92570 A15 1.90635 0.00002 0.00016 0.00016 0.00032 1.90666 A16 1.92058 0.00000 -0.00014 0.00020 0.00006 1.92064 A17 1.95341 0.00002 0.00005 0.00011 0.00016 1.95357 A18 1.93769 0.00000 0.00012 -0.00016 -0.00004 1.93765 A19 1.87896 -0.00001 -0.00002 -0.00009 -0.00011 1.87886 A20 1.88216 0.00000 0.00001 0.00000 0.00001 1.88216 A21 1.88859 -0.00001 -0.00002 -0.00007 -0.00009 1.88850 D1 -0.14258 0.00000 0.00082 0.00274 0.00356 -0.13902 D2 3.00573 0.00000 0.00059 0.00245 0.00304 3.00878 D3 1.95246 0.00002 0.00099 0.00311 0.00410 1.95656 D4 -1.18240 0.00002 0.00076 0.00283 0.00359 -1.17882 D5 -2.27215 0.00003 0.00094 0.00321 0.00416 -2.26799 D6 0.87617 0.00003 0.00072 0.00292 0.00364 0.87981 D7 -3.00511 0.00001 0.00002 0.00059 0.00061 -3.00450 D8 -0.97115 -0.00002 -0.00011 0.00026 0.00015 -0.97100 D9 1.14745 0.00001 -0.00013 0.00062 0.00050 1.14794 D10 0.14321 0.00001 -0.00021 0.00030 0.00009 0.14330 D11 2.17717 -0.00002 -0.00033 -0.00003 -0.00037 2.17680 D12 -1.98742 0.00001 -0.00036 0.00034 -0.00002 -1.98744 D13 3.09334 0.00001 0.00141 -0.00017 0.00124 3.09458 D14 -1.10140 0.00001 0.00132 -0.00008 0.00125 -1.10015 D15 1.01099 0.00001 0.00141 -0.00020 0.00121 1.01220 D16 0.99141 0.00000 0.00125 -0.00009 0.00116 0.99257 D17 3.07986 0.00000 0.00117 0.00000 0.00117 3.08102 D18 -1.09094 0.00000 0.00126 -0.00012 0.00113 -1.08981 D19 -1.07897 -0.00001 0.00111 0.00000 0.00111 -1.07786 D20 1.00948 -0.00001 0.00102 0.00009 0.00112 1.01059 D21 3.12186 -0.00001 0.00111 -0.00003 0.00108 3.12295 Item Value Threshold Converged? Maximum Force 0.000217 0.002500 YES RMS Force 0.000037 0.001667 YES Maximum Displacement 0.005251 0.010000 YES RMS Displacement 0.001720 0.006667 YES Predicted change in Energy=-2.617296D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5127 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.214 -DE/DX = 0.0002 ! ! R6 R(2,4) 1.5176 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0889 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R9 R(4,7) 1.536 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0896 -DE/DX = 0.0 ! ! R11 R(7,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(7,13) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.0033 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.9174 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.8565 -DE/DX = -0.0001 ! ! A4 A(8,1,9) 109.0079 -DE/DX = 0.0 ! ! A5 A(8,1,10) 110.1043 -DE/DX = 0.0 ! ! A6 A(9,1,10) 106.8862 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.2104 -DE/DX = 0.0 ! ! A8 A(1,2,4) 117.5617 -DE/DX = 0.0 ! ! A9 A(3,2,4) 121.2268 -DE/DX = 0.0 ! ! A10 A(2,4,5) 107.4209 -DE/DX = 0.0 ! ! A11 A(2,4,6) 108.4411 -DE/DX = -0.0001 ! ! A12 A(2,4,7) 113.2249 -DE/DX = 0.0001 ! ! A13 A(5,4,6) 108.0407 -DE/DX = 0.0 ! ! A14 A(5,4,7) 110.3383 -DE/DX = 0.0 ! ! A15 A(6,4,7) 109.2256 -DE/DX = 0.0 ! ! A16 A(4,7,11) 110.0413 -DE/DX = 0.0 ! ! A17 A(4,7,12) 111.9223 -DE/DX = 0.0 ! ! A18 A(4,7,13) 111.0215 -DE/DX = 0.0 ! ! A19 A(11,7,12) 107.6567 -DE/DX = 0.0 ! ! A20 A(11,7,13) 107.8396 -DE/DX = 0.0 ! ! A21 A(12,7,13) 108.2081 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -8.1695 -DE/DX = 0.0 ! ! D2 D(8,1,2,4) 172.2159 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 111.8678 -DE/DX = 0.0 ! ! D4 D(9,1,2,4) -67.7468 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -130.1846 -DE/DX = 0.0 ! ! D6 D(10,1,2,4) 50.2008 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) -172.1802 -DE/DX = 0.0 ! ! D8 D(1,2,4,6) -55.6428 -DE/DX = 0.0 ! ! D9 D(1,2,4,7) 65.744 -DE/DX = 0.0 ! ! D10 D(3,2,4,5) 8.2053 -DE/DX = 0.0 ! ! D11 D(3,2,4,6) 124.7427 -DE/DX = 0.0 ! ! D12 D(3,2,4,7) -113.8706 -DE/DX = 0.0 ! ! D13 D(2,4,7,11) 177.2354 -DE/DX = 0.0 ! ! D14 D(2,4,7,12) -63.1056 -DE/DX = 0.0 ! ! D15 D(2,4,7,13) 57.9253 -DE/DX = 0.0 ! ! D16 D(5,4,7,11) 56.8038 -DE/DX = 0.0 ! ! D17 D(5,4,7,12) 176.4628 -DE/DX = 0.0 ! ! D18 D(5,4,7,13) -62.5064 -DE/DX = 0.0 ! ! D19 D(6,4,7,11) -61.8202 -DE/DX = 0.0 ! ! D20 D(6,4,7,12) 57.8388 -DE/DX = 0.0 ! ! D21 D(6,4,7,13) 178.8697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345769 -0.568587 -0.071144 2 6 0 0.036814 0.184807 0.014369 3 8 0 0.012365 1.395234 0.103891 4 6 0 -1.244260 -0.628595 -0.006833 5 1 0 -2.074370 0.072418 -0.079235 6 1 0 -1.245298 -1.248952 -0.907495 7 6 0 -1.411153 -1.528072 1.227078 8 1 0 2.170129 0.130199 -0.184292 9 1 0 1.498077 -1.154125 0.837989 10 1 0 1.334600 -1.273592 -0.904122 11 1 0 -2.366758 -2.049594 1.182478 12 1 0 -0.626216 -2.281256 1.290659 13 1 0 -1.394124 -0.939838 2.145146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512705 0.000000 3 O 2.380167 1.213980 0.000000 4 C 2.591522 1.517637 2.384796 0.000000 5 H 3.479699 2.116245 2.477467 1.088918 0.000000 6 H 2.806423 2.132911 3.097796 1.093635 1.766180 7 C 3.194779 2.549750 3.440011 1.536050 2.169765 8 H 1.086588 2.143240 2.517798 3.502186 4.246192 9 H 1.092051 2.146247 3.040637 2.917245 3.886912 10 H 1.091334 2.157499 3.144365 2.805650 3.756762 11 H 4.189010 3.483415 4.323241 2.166495 2.486029 12 H 2.945585 2.854819 3.915710 2.190150 3.084403 13 H 3.543555 2.802253 3.405509 2.179529 2.536783 6 7 8 9 10 6 H 0.000000 7 C 2.159124 0.000000 8 H 3.753694 4.191349 0.000000 9 H 3.252970 2.958859 1.773753 0.000000 10 H 2.580018 3.485102 1.785187 1.753838 0.000000 11 H 2.503335 1.089566 5.215640 3.982146 4.319274 12 H 2.506152 1.089704 3.976197 2.447030 3.110829 13 H 3.071859 1.090486 4.390348 3.181102 4.105529 11 12 13 11 H 0.000000 12 H 1.759221 0.000000 13 H 1.761904 1.766135 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 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 1.141570 1.202420 0.038593 2 6 0 0.602225 -0.210550 0.068604 3 8 0 1.279592 -1.150285 -0.294464 4 6 0 -0.819603 -0.409152 0.560726 5 1 0 -0.987805 -1.481507 0.647368 6 1 0 -0.904417 0.028752 1.559267 7 6 0 -1.873364 0.223832 -0.360343 8 1 0 2.201773 1.190612 -0.199107 9 1 0 0.613775 1.786085 -0.718601 10 1 0 0.977120 1.701481 0.995100 11 1 0 -2.873825 0.009185 0.014036 12 1 0 -1.766775 1.306857 -0.416482 13 1 0 -1.801546 -0.178487 -1.371353 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6693907 3.8164166 2.9415147 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12354 -10.26812 -10.18392 -10.17830 -10.17779 Alpha occ. eigenvalues -- -1.04911 -0.79598 -0.73811 -0.65336 -0.53575 Alpha occ. eigenvalues -- -0.47826 -0.47089 -0.45092 -0.42829 -0.40746 Alpha occ. eigenvalues -- -0.39338 -0.37790 -0.35755 -0.35502 -0.25676 Alpha virt. eigenvalues -- -0.03039 -0.01103 0.00571 0.00956 0.01553 Alpha virt. eigenvalues -- 0.03108 0.03548 0.03697 0.04387 0.05623 Alpha virt. eigenvalues -- 0.06091 0.07050 0.08028 0.08300 0.08430 Alpha virt. eigenvalues -- 0.08684 0.09073 0.09502 0.09750 0.10766 Alpha virt. eigenvalues -- 0.11070 0.11666 0.12116 0.12846 0.13693 Alpha virt. eigenvalues -- 0.14470 0.15763 0.16203 0.18326 0.18865 Alpha virt. eigenvalues -- 0.19006 0.19845 0.20141 0.20492 0.20783 Alpha virt. eigenvalues -- 0.22192 0.22885 0.24754 0.24886 0.26167 Alpha virt. eigenvalues -- 0.26393 0.27365 0.27648 0.27902 0.28274 Alpha virt. eigenvalues -- 0.29365 0.29846 0.30107 0.30991 0.31575 Alpha virt. eigenvalues -- 0.32360 0.32767 0.33259 0.33909 0.34334 Alpha virt. eigenvalues -- 0.34531 0.35441 0.35674 0.36099 0.36985 Alpha virt. eigenvalues -- 0.37320 0.38031 0.38172 0.39544 0.39624 Alpha virt. eigenvalues -- 0.41076 0.41575 0.43393 0.44062 0.45230 Alpha virt. eigenvalues -- 0.45547 0.46315 0.47653 0.48176 0.48788 Alpha virt. eigenvalues -- 0.49602 0.50306 0.51545 0.51932 0.53151 Alpha virt. eigenvalues -- 0.53842 0.54867 0.56251 0.57111 0.58282 Alpha virt. eigenvalues -- 0.59737 0.60900 0.62913 0.63148 0.65185 Alpha virt. eigenvalues -- 0.66411 0.66940 0.67543 0.68595 0.69262 Alpha virt. eigenvalues -- 0.70282 0.71305 0.71956 0.73003 0.73685 Alpha virt. eigenvalues -- 0.74171 0.74584 0.75745 0.76228 0.77652 Alpha virt. eigenvalues -- 0.78020 0.78368 0.79623 0.80092 0.81096 Alpha virt. eigenvalues -- 0.81385 0.82488 0.83297 0.83526 0.85894 Alpha virt. eigenvalues -- 0.86118 0.87138 0.89349 0.90054 0.91099 Alpha virt. eigenvalues -- 0.91954 0.92604 0.93507 0.93647 0.95526 Alpha virt. eigenvalues -- 0.96630 0.97322 0.98127 0.99818 1.00312 Alpha virt. eigenvalues -- 1.00703 1.03199 1.03410 1.04866 1.05099 Alpha virt. eigenvalues -- 1.07502 1.07650 1.08264 1.08837 1.10839 Alpha virt. eigenvalues -- 1.12204 1.12835 1.13991 1.14792 1.15970 Alpha virt. eigenvalues -- 1.17308 1.17690 1.19816 1.21393 1.21756 Alpha virt. eigenvalues -- 1.23831 1.25324 1.26100 1.27257 1.28384 Alpha virt. eigenvalues -- 1.29426 1.30747 1.32582 1.33020 1.33323 Alpha virt. eigenvalues -- 1.34835 1.35767 1.35895 1.36698 1.38881 Alpha virt. eigenvalues -- 1.39648 1.41184 1.42878 1.43246 1.44416 Alpha virt. eigenvalues -- 1.46568 1.47973 1.48466 1.49740 1.50360 Alpha virt. eigenvalues -- 1.50658 1.51833 1.53725 1.54840 1.55907 Alpha virt. eigenvalues -- 1.56216 1.57971 1.59274 1.61030 1.61750 Alpha virt. eigenvalues -- 1.63245 1.64927 1.65340 1.66758 1.67484 Alpha virt. eigenvalues -- 1.68558 1.70307 1.71382 1.73498 1.74647 Alpha virt. eigenvalues -- 1.75993 1.76912 1.78113 1.79851 1.81893 Alpha virt. eigenvalues -- 1.84075 1.84985 1.86525 1.87948 1.91713 Alpha virt. eigenvalues -- 1.92527 1.96340 1.98188 1.99091 2.00873 Alpha virt. eigenvalues -- 2.01957 2.03609 2.05108 2.06471 2.06995 Alpha virt. eigenvalues -- 2.08595 2.10588 2.13598 2.14031 2.16027 Alpha virt. eigenvalues -- 2.17064 2.18876 2.21349 2.22583 2.26909 Alpha virt. eigenvalues -- 2.29128 2.30741 2.37034 2.39471 2.41870 Alpha virt. eigenvalues -- 2.42136 2.44006 2.49665 2.52631 2.55382 Alpha virt. eigenvalues -- 2.60037 2.67994 2.70968 2.76579 2.79415 Alpha virt. eigenvalues -- 2.82290 2.84286 2.89843 2.91575 2.96509 Alpha virt. eigenvalues -- 3.03611 3.04836 3.07527 3.09461 3.13219 Alpha virt. eigenvalues -- 3.14550 3.17693 3.18326 3.20428 3.22748 Alpha virt. eigenvalues -- 3.24883 3.26119 3.28127 3.30779 3.32182 Alpha virt. eigenvalues -- 3.32578 3.34023 3.38053 3.38057 3.39291 Alpha virt. eigenvalues -- 3.40168 3.41935 3.42956 3.46366 3.47704 Alpha virt. eigenvalues -- 3.49796 3.51137 3.53234 3.54730 3.55234 Alpha virt. eigenvalues -- 3.57543 3.60526 3.61972 3.64172 3.64421 Alpha virt. eigenvalues -- 3.65108 3.67035 3.69810 3.70455 3.72574 Alpha virt. eigenvalues -- 3.74623 3.75988 3.76732 3.77773 3.81515 Alpha virt. eigenvalues -- 3.82502 3.84125 3.86723 3.89310 3.90465 Alpha virt. eigenvalues -- 3.92809 3.93549 3.96269 3.98378 3.99476 Alpha virt. eigenvalues -- 4.04280 4.06593 4.08331 4.10608 4.13527 Alpha virt. eigenvalues -- 4.16559 4.17570 4.20389 4.20532 4.23423 Alpha virt. eigenvalues -- 4.25800 4.32647 4.34620 4.36002 4.37430 Alpha virt. eigenvalues -- 4.39558 4.40120 4.42844 4.45650 4.48480 Alpha virt. eigenvalues -- 4.50453 4.52115 4.52669 4.53774 4.55366 Alpha virt. eigenvalues -- 4.58238 4.58631 4.64756 4.66690 4.68350 Alpha virt. eigenvalues -- 4.72135 4.73992 4.78474 4.81623 4.85538 Alpha virt. eigenvalues -- 4.86946 4.87908 4.89868 4.92428 4.94825 Alpha virt. eigenvalues -- 4.98751 5.00339 5.02668 5.04019 5.07982 Alpha virt. eigenvalues -- 5.08166 5.11809 5.16460 5.19291 5.21467 Alpha virt. eigenvalues -- 5.25716 5.27630 5.28875 5.29871 5.32019 Alpha virt. eigenvalues -- 5.37035 5.41685 5.45601 5.48984 5.55132 Alpha virt. eigenvalues -- 5.61237 5.63512 5.67794 5.70128 5.74765 Alpha virt. eigenvalues -- 5.78139 5.82306 5.83750 5.86381 5.87619 Alpha virt. eigenvalues -- 6.00509 6.09246 6.22138 6.31122 6.34170 Alpha virt. eigenvalues -- 6.35709 6.40100 6.44271 6.50428 6.58318 Alpha virt. eigenvalues -- 6.64211 6.79314 6.86566 6.95595 7.02817 Alpha virt. eigenvalues -- 7.11970 7.18344 7.34442 7.42561 14.72449 Alpha virt. eigenvalues -- 16.16775 16.60471 17.28344 18.77640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271214 0.145124 -0.026999 0.021638 -0.010983 0.009585 2 C 0.145124 5.153047 -0.027777 0.209924 -0.033825 -0.015284 3 O -0.026999 -0.027777 8.792833 -0.057218 0.045018 -0.013464 4 C 0.021638 0.209924 -0.057218 4.901738 0.423376 0.431459 5 H -0.010983 -0.033825 0.045018 0.423376 0.528126 -0.037198 6 H 0.009585 -0.015284 -0.013464 0.431459 -0.037198 0.452513 7 C -0.017103 0.019740 0.038514 0.118134 -0.015655 -0.017300 8 H 0.419404 -0.025488 0.005881 -0.000831 -0.002930 0.001912 9 H 0.400274 0.000689 0.005684 -0.007106 -0.003216 0.000846 10 H 0.396917 0.000437 -0.005342 -0.002855 0.001715 -0.003084 11 H 0.003749 0.005920 -0.001871 -0.026524 -0.012274 0.003442 12 H -0.011885 -0.012959 0.005048 0.005495 0.010555 -0.004854 13 H 0.001094 -0.009413 0.000281 0.009919 0.001842 0.001241 7 8 9 10 11 12 1 C -0.017103 0.419404 0.400274 0.396917 0.003749 -0.011885 2 C 0.019740 -0.025488 0.000689 0.000437 0.005920 -0.012959 3 O 0.038514 0.005881 0.005684 -0.005342 -0.001871 0.005048 4 C 0.118134 -0.000831 -0.007106 -0.002855 -0.026524 0.005495 5 H -0.015655 -0.002930 -0.003216 0.001715 -0.012274 0.010555 6 H -0.017300 0.001912 0.000846 -0.003084 0.003442 -0.004854 7 C 5.353647 -0.002183 -0.000739 0.002481 0.444388 0.400407 8 H -0.002183 0.433153 -0.005426 -0.008747 0.000467 -0.001876 9 H -0.000739 -0.005426 0.398032 -0.000129 0.001898 -0.005074 10 H 0.002481 -0.008747 -0.000129 0.386274 -0.000010 0.002613 11 H 0.444388 0.000467 0.001898 -0.000010 0.428027 -0.015848 12 H 0.400407 -0.001876 -0.005074 0.002613 -0.015848 0.413878 13 H 0.403051 -0.000196 -0.000434 0.000499 0.001048 -0.004918 13 1 C 0.001094 2 C -0.009413 3 O 0.000281 4 C 0.009919 5 H 0.001842 6 H 0.001241 7 C 0.403051 8 H -0.000196 9 H -0.000434 10 H 0.000499 11 H 0.001048 12 H -0.004918 13 H 0.382136 Mulliken atomic charges: 1 1 C -0.602030 2 C 0.589865 3 O -0.760589 4 C -0.027147 5 H 0.105448 6 H 0.190186 7 C -0.727383 8 H 0.186859 9 H 0.214701 10 H 0.229232 11 H 0.167588 12 H 0.219419 13 H 0.213851 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028762 2 C 0.589865 3 O -0.760589 4 C 0.268487 7 C -0.126525 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.8903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1014 Y= 2.6426 Z= 0.9284 Tot= 3.5015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.7101 YY= -34.2087 ZZ= -31.2473 XY= 4.1439 XZ= 0.9112 YZ= -0.8911 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6548 YY= -1.1533 ZZ= 1.8081 XY= 4.1439 XZ= 0.9112 YZ= -0.8911 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2808 YYY= 1.9204 ZZZ= 0.2144 XYY= -3.0416 XXY= 3.7407 XXZ= 1.8071 XZZ= 0.7344 YZZ= -0.0612 YYZ= 1.0055 XYZ= -1.2062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -372.4421 YYYY= -190.3691 ZZZZ= -77.0440 XXXY= 7.6974 XXXZ= -2.2229 YYYX= 1.8056 YYYZ= -1.5977 ZZZX= -0.3547 ZZZY= 2.9195 XXYY= -99.0990 XXZZ= -77.2028 YYZZ= -43.1579 XXYZ= -1.6448 YYXZ= 1.1025 ZZXY= -0.1809 N-N= 1.760749378774D+02 E-N=-8.935915905717D+02 KE= 2.310620864208D+02 1\1\GINC-CN16\FOpt\RB3LYP\Aug-CC-pVTZ\C4H8O1\POBMABEJ\19-Jan-2012\0\\# b3lyp/aug-cc-pVTZ opt=loose SCRF=(IEFPCM,solvent=cyclohexane) SCF(maxC yc=200,conver=6) 5D 7F gfinput guess=read geom=checkpoint\\Zn12S12 K t esting with B3LYP/SBKJ(d) and 6-311+G*\\0,1\C,1.3457693107,-0.56858666 69,-0.0711439951\C,0.0368143541,0.1848065944,0.0143692469\O,0.01236531 08,1.3952343628,0.1038914791\C,-1.2442598527,-0.6285945226,-0.00683292 55\H,-2.0743699111,0.0724175245,-0.0792352235\H,-1.2452975083,-1.24895 22492,-0.9074949425\C,-1.4111526608,-1.528072361,1.2270778418\H,2.1701 286804,0.1301993235,-0.1842923335\H,1.4980772944,-1.1541247679,0.83798 86629\H,1.3346002561,-1.2735917467,-0.9041224612\H,-2.3667577865,-2.04 95937078,1.1824780168\H,-0.6262155924,-2.2812560565,1.290659499\H,-1.3 941238948,-0.9398377267,2.1451461347\\Version=EM64L-G09RevB.01\State=1 -A\HF=-232.564968\RMSD=5.647e-07\RMSF=6.476e-05\Dipole=-0.021836,-1.37 6859,-0.0398997\Quadrupole=2.3216636,-3.8561312,1.5344676,-0.4970258,- 0.1813673,0.4381825\PG=C01 [X(C4H8O1)]\\@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 2 hours 59 minutes 4.3 seconds. File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 09:37:57 2012. Initial command: /usr/local//g09l/l1.exe /scratch/pobmabej/GAUSS_25655.arina/Gau-16039.inp -scrdir=/scratch/pobmabej/GAUSS_25655.arina/ Entering Link 1 = /usr/local//g09l/l1.exe PID= 17087. 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: EM64L-G09RevB.01 12-Aug-2010 19-Jan-2012 ****************************************** %Chk=metiletilzetona-b3lyp-acct ---------------------------------------------------------------------- #b3lyp TD=(singlets,nstates=3)/aug-cc-pVTZ SCRF=(IEFPCM,solvent=cycloh exane) SCF(maxCyc=200,conver=8) 5D 7F gfinput pop=full guess=read geom =checkpoint ---------------------------------------------------------------------- 1/29=2,38=1/1; 2/12=2,40=1/2; 3/5=16,6=1,7=10,8=11,11=2,14=-4,16=1,24=10,25=1,30=1,70=2201,72=17,74=-5,116=-2/1,2,8,3; 4/5=1/1; 5/5=2,6=8,7=200,38=6,53=17/2; 8/6=1,10=1,108=3/1; 9/41=3,42=1,48=1/14; 6/7=3/1; 99/5=1,9=1/99; ------------------------------------------------- Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+G* ------------------------------------------------- Redundant internal coordinates taken from checkpoint file: metiletilzetona-b3lyp-acct.chk Charge = 0 Multiplicity = 1 C,0,1.3457693107,-0.5685866669,-0.0711439951 C,0,0.0368143541,0.1848065944,0.0143692469 O,0,0.0123653108,1.3952343628,0.1038914791 C,0,-1.2442598527,-0.6285945226,-0.0068329255 H,0,-2.0743699111,0.0724175245,-0.0792352235 H,0,-1.2452975083,-1.2489522492,-0.9074949425 C,0,-1.4111526608,-1.528072361,1.2270778418 H,0,2.1701286804,0.1301993235,-0.1842923335 H,0,1.4980772944,-1.1541247679,0.8379886629 H,0,1.3346002561,-1.2735917467,-0.9041224612 H,0,-2.3667577865,-2.0495937078,1.1824780168 H,0,-0.6262155924,-2.2812560565,1.290659499 H,0,-1.3941238948,-0.9398377267,2.1451461347 Recover connectivity data from disk. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345769 -0.568587 -0.071144 2 6 0 0.036814 0.184807 0.014369 3 8 0 0.012365 1.395234 0.103891 4 6 0 -1.244260 -0.628595 -0.006833 5 1 0 -2.074370 0.072418 -0.079235 6 1 0 -1.245298 -1.248952 -0.907495 7 6 0 -1.411153 -1.528072 1.227078 8 1 0 2.170129 0.130199 -0.184292 9 1 0 1.498077 -1.154125 0.837989 10 1 0 1.334600 -1.273592 -0.904122 11 1 0 -2.366758 -2.049594 1.182478 12 1 0 -0.626216 -2.281256 1.290659 13 1 0 -1.394124 -0.939838 2.145146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512705 0.000000 3 O 2.380167 1.213980 0.000000 4 C 2.591522 1.517637 2.384796 0.000000 5 H 3.479699 2.116245 2.477467 1.088918 0.000000 6 H 2.806423 2.132911 3.097796 1.093635 1.766180 7 C 3.194779 2.549750 3.440011 1.536050 2.169765 8 H 1.086588 2.143240 2.517798 3.502186 4.246192 9 H 1.092051 2.146247 3.040637 2.917245 3.886912 10 H 1.091334 2.157499 3.144365 2.805650 3.756762 11 H 4.189010 3.483415 4.323241 2.166495 2.486029 12 H 2.945585 2.854819 3.915710 2.190150 3.084403 13 H 3.543555 2.802253 3.405509 2.179529 2.536783 6 7 8 9 10 6 H 0.000000 7 C 2.159124 0.000000 8 H 3.753694 4.191349 0.000000 9 H 3.252970 2.958859 1.773753 0.000000 10 H 2.580018 3.485102 1.785187 1.753838 0.000000 11 H 2.503335 1.089566 5.215640 3.982146 4.319274 12 H 2.506152 1.089704 3.976197 2.447030 3.110829 13 H 3.071859 1.090486 4.390348 3.181102 4.105529 11 12 13 11 H 0.000000 12 H 1.759221 0.000000 13 H 1.761904 1.766135 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 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 1.141570 1.202420 0.038593 2 6 0 0.602225 -0.210550 0.068604 3 8 0 1.279592 -1.150285 -0.294464 4 6 0 -0.819603 -0.409152 0.560726 5 1 0 -0.987805 -1.481507 0.647368 6 1 0 -0.904417 0.028752 1.559267 7 6 0 -1.873364 0.223832 -0.360343 8 1 0 2.201773 1.190612 -0.199107 9 1 0 0.613775 1.786085 -0.718601 10 1 0 0.977120 1.701481 0.995100 11 1 0 -2.873825 0.009185 0.014036 12 1 0 -1.766775 1.306857 -0.416482 13 1 0 -1.801546 -0.178487 -1.371353 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6693907 3.8164166 2.9415147 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 0.1533000000D+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 **** 4 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 **** 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 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 **** 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 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 **** 11 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 **** 12 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 **** 13 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 **** There are 414 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. 414 basis functions, 576 primitive gaussians, 475 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.0749378774 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 13. 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). Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 1.141570 1.202420 0.038593 2 C 2 1.926 1.100 0.602225 -0.210550 0.068604 3 O 3 1.750 1.100 1.279592 -1.150285 -0.294464 4 C 4 1.926 1.100 -0.819603 -0.409152 0.560726 5 H 5 1.443 1.100 -0.987805 -1.481507 0.647368 6 H 6 1.443 1.100 -0.904417 0.028752 1.559267 7 C 7 1.926 1.100 -1.873364 0.223832 -0.360343 8 H 8 1.443 1.100 2.201773 1.190612 -0.199107 9 H 9 1.443 1.100 0.613775 1.786085 -0.718601 10 H 10 1.443 1.100 0.977120 1.701481 0.995100 11 H 11 1.443 1.100 -2.873825 0.009185 0.014036 12 H 12 1.443 1.100 -1.766775 1.306857 -0.416482 13 H 13 1.443 1.100 -1.801546 -0.178487 -1.371353 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 414 RedAO= T NBF= 414 NBsUse= 414 1.00D-06 NBFU= 414 Initial guess read from the checkpoint file: metiletilzetona-b3lyp-acct.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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.00623 SCF Done: E(RB3LYP) = -232.564968106 A.U. after 5 cycles Convg = 0.3626D-08 -V/T = 2.0065 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 DSYEVD returned Info= 93 IAlg= 4 N= 46 NDim= 46 NE2= 718671 trying DSYEV. Range of M.O.s used for correlation: 6 414 NBasis= 414 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 409 NOA= 15 NOB= 15 NVA= 394 NVB= 394 **** Warning!!: The largest alpha MO coefficient is 0.49178431D+02 Would need an additional 19212700000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.0165, EpsInf= 2.0352) Orbital symmetries: Occupied (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 12 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 12 NMult 12 CISAX will form 12 AO SS matrices at one time. Iteration 2 Dimension 18 NMult 18 Iteration 3 Dimension 24 NMult 24 Iteration 4 Dimension 30 NMult 30 Iteration 5 Dimension 34 NMult 34 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0217 0.0254 -0.0158 0.0014 0.0001 2 0.2301 0.3370 -0.0908 0.1748 0.0253 3 0.2576 0.0471 -0.0502 0.0711 0.0113 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0032 -0.0038 0.0025 0.0000 0.0001 2 -0.0505 -0.0737 0.0200 0.0084 0.0258 3 -0.0621 -0.0111 0.0118 0.0041 0.0115 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.6843 0.8955 0.3216 2 -0.0322 -0.1989 -0.4609 3 -0.0980 0.1073 -0.0585 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.1260 0.0179 0.0590 -0.0016 -0.0862 -0.0758 2 -0.2969 -0.0666 0.0568 -0.0643 0.0155 0.0022 3 0.0320 -0.0619 -0.0259 -0.1182 -0.0235 -0.1030 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 -6.5451 -3.6124 -11.1277 -7.0951 2 8.6713 -10.4338 24.8603 7.6993 3 -5.2502 19.5335 -1.8426 4.1469 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 -10.4828 -16.0946 3.5979 -7.6598 2 5.2375 47.4022 -29.5990 7.6803 3 17.8524 -3.5760 -2.0795 4.0656 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0001 -0.0001 0.0000 0.0002 0.0001 2 -0.0116 -0.0248 -0.0018 0.0383 0.0255 3 -0.0160 -0.0005 -0.0006 0.0171 0.0114 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 4.3672 eV 283.90 nm f=0.0001 =0.000 20 -> 21 0.68231 20 -> 22 -0.15206 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -232.404477015 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 5.9012 eV 210.10 nm f=0.0253 =0.000 20 -> 21 0.15259 20 -> 22 0.67843 Excited State 3: Singlet-A 6.4989 eV 190.78 nm f=0.0113 =0.000 20 -> 23 0.67110 20 -> 24 -0.18817 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 64. ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12353 -10.26814 -10.18391 -10.17830 -10.17773 Alpha occ. eigenvalues -- -1.04911 -0.79597 -0.73811 -0.65335 -0.53575 Alpha occ. eigenvalues -- -0.47826 -0.47089 -0.45091 -0.42828 -0.40745 Alpha occ. eigenvalues -- -0.39337 -0.37789 -0.35754 -0.35501 -0.25676 Alpha virt. eigenvalues -- -0.03039 -0.01103 0.00571 0.00956 0.01553 Alpha virt. eigenvalues -- 0.03108 0.03548 0.03697 0.04387 0.05623 Alpha virt. eigenvalues -- 0.06091 0.07050 0.08028 0.08301 0.08430 Alpha virt. eigenvalues -- 0.08684 0.09073 0.09502 0.09750 0.10766 Alpha virt. eigenvalues -- 0.11070 0.11666 0.12116 0.12846 0.13693 Alpha virt. eigenvalues -- 0.14470 0.15763 0.16203 0.18326 0.18865 Alpha virt. eigenvalues -- 0.19006 0.19845 0.20141 0.20492 0.20783 Alpha virt. eigenvalues -- 0.22192 0.22885 0.24754 0.24886 0.26167 Alpha virt. eigenvalues -- 0.26393 0.27365 0.27648 0.27902 0.28274 Alpha virt. eigenvalues -- 0.29365 0.29846 0.30107 0.30991 0.31576 Alpha virt. eigenvalues -- 0.32360 0.32767 0.33260 0.33909 0.34334 Alpha virt. eigenvalues -- 0.34532 0.35441 0.35674 0.36100 0.36985 Alpha virt. eigenvalues -- 0.37320 0.38031 0.38173 0.39544 0.39624 Alpha virt. eigenvalues -- 0.41076 0.41575 0.43393 0.44062 0.45230 Alpha virt. eigenvalues -- 0.45547 0.46315 0.47653 0.48176 0.48788 Alpha virt. eigenvalues -- 0.49602 0.50306 0.51546 0.51932 0.53151 Alpha virt. eigenvalues -- 0.53842 0.54867 0.56251 0.57111 0.58282 Alpha virt. eigenvalues -- 0.59737 0.60900 0.62913 0.63148 0.65185 Alpha virt. eigenvalues -- 0.66411 0.66940 0.67543 0.68595 0.69263 Alpha virt. eigenvalues -- 0.70282 0.71305 0.71956 0.73004 0.73685 Alpha virt. eigenvalues -- 0.74171 0.74584 0.75745 0.76228 0.77652 Alpha virt. eigenvalues -- 0.78021 0.78369 0.79623 0.80092 0.81097 Alpha virt. eigenvalues -- 0.81385 0.82489 0.83298 0.83526 0.85894 Alpha virt. eigenvalues -- 0.86118 0.87138 0.89349 0.90054 0.91099 Alpha virt. eigenvalues -- 0.91954 0.92604 0.93508 0.93647 0.95526 Alpha virt. eigenvalues -- 0.96630 0.97322 0.98127 0.99819 1.00312 Alpha virt. eigenvalues -- 1.00703 1.03199 1.03410 1.04866 1.05099 Alpha virt. eigenvalues -- 1.07502 1.07650 1.08264 1.08838 1.10839 Alpha virt. eigenvalues -- 1.12204 1.12836 1.13991 1.14793 1.15970 Alpha virt. eigenvalues -- 1.17308 1.17690 1.19816 1.21394 1.21757 Alpha virt. eigenvalues -- 1.23831 1.25324 1.26100 1.27257 1.28384 Alpha virt. eigenvalues -- 1.29426 1.30747 1.32582 1.33020 1.33323 Alpha virt. eigenvalues -- 1.34835 1.35767 1.35895 1.36698 1.38881 Alpha virt. eigenvalues -- 1.39648 1.41184 1.42878 1.43246 1.44416 Alpha virt. eigenvalues -- 1.46568 1.47974 1.48466 1.49740 1.50361 Alpha virt. eigenvalues -- 1.50658 1.51834 1.53726 1.54840 1.55908 Alpha virt. eigenvalues -- 1.56216 1.57971 1.59274 1.61030 1.61750 Alpha virt. eigenvalues -- 1.63246 1.64927 1.65340 1.66759 1.67484 Alpha virt. eigenvalues -- 1.68558 1.70307 1.71382 1.73499 1.74647 Alpha virt. eigenvalues -- 1.75993 1.76913 1.78113 1.79852 1.81893 Alpha virt. eigenvalues -- 1.84075 1.84985 1.86525 1.87948 1.91714 Alpha virt. eigenvalues -- 1.92527 1.96340 1.98188 1.99091 2.00873 Alpha virt. eigenvalues -- 2.01957 2.03610 2.05108 2.06472 2.06995 Alpha virt. eigenvalues -- 2.08595 2.10588 2.13598 2.14031 2.16027 Alpha virt. eigenvalues -- 2.17064 2.18876 2.21349 2.22584 2.26910 Alpha virt. eigenvalues -- 2.29128 2.30741 2.37034 2.39471 2.41870 Alpha virt. eigenvalues -- 2.42136 2.44006 2.49665 2.52632 2.55382 Alpha virt. eigenvalues -- 2.60037 2.67995 2.70968 2.76579 2.79415 Alpha virt. eigenvalues -- 2.82290 2.84287 2.89843 2.91575 2.96509 Alpha virt. eigenvalues -- 3.03611 3.04836 3.07527 3.09461 3.13220 Alpha virt. eigenvalues -- 3.14551 3.17693 3.18326 3.20429 3.22749 Alpha virt. eigenvalues -- 3.24884 3.26119 3.28127 3.30779 3.32182 Alpha virt. eigenvalues -- 3.32579 3.34025 3.38054 3.38058 3.39292 Alpha virt. eigenvalues -- 3.40169 3.41936 3.42956 3.46367 3.47705 Alpha virt. eigenvalues -- 3.49796 3.51138 3.53235 3.54730 3.55235 Alpha virt. eigenvalues -- 3.57543 3.60527 3.61973 3.64173 3.64422 Alpha virt. eigenvalues -- 3.65109 3.67036 3.69810 3.70455 3.72575 Alpha virt. eigenvalues -- 3.74623 3.75989 3.76732 3.77773 3.81515 Alpha virt. eigenvalues -- 3.82502 3.84125 3.86724 3.89311 3.90466 Alpha virt. eigenvalues -- 3.92810 3.93549 3.96269 3.98379 3.99477 Alpha virt. eigenvalues -- 4.04280 4.06593 4.08331 4.10608 4.13527 Alpha virt. eigenvalues -- 4.16559 4.17570 4.20390 4.20532 4.23423 Alpha virt. eigenvalues -- 4.25800 4.32647 4.34621 4.36003 4.37431 Alpha virt. eigenvalues -- 4.39558 4.40120 4.42845 4.45650 4.48480 Alpha virt. eigenvalues -- 4.50454 4.52115 4.52669 4.53774 4.55366 Alpha virt. eigenvalues -- 4.58238 4.58632 4.64757 4.66690 4.68350 Alpha virt. eigenvalues -- 4.72136 4.73993 4.78474 4.81624 4.85539 Alpha virt. eigenvalues -- 4.86947 4.87908 4.89869 4.92429 4.94826 Alpha virt. eigenvalues -- 4.98752 5.00340 5.02669 5.04019 5.07982 Alpha virt. eigenvalues -- 5.08166 5.11810 5.16461 5.19292 5.21467 Alpha virt. eigenvalues -- 5.25717 5.27631 5.28875 5.29871 5.32019 Alpha virt. eigenvalues -- 5.37035 5.41686 5.45602 5.48985 5.55132 Alpha virt. eigenvalues -- 5.61238 5.63512 5.67794 5.70129 5.74765 Alpha virt. eigenvalues -- 5.78139 5.82306 5.83752 5.86382 5.87620 Alpha virt. eigenvalues -- 6.00509 6.09246 6.22139 6.31122 6.34171 Alpha virt. eigenvalues -- 6.35710 6.40100 6.44272 6.50429 6.58318 Alpha virt. eigenvalues -- 6.64211 6.79315 6.86567 6.95595 7.02818 Alpha virt. eigenvalues -- 7.11971 7.18345 7.34442 7.42562 14.72449 Alpha virt. eigenvalues -- 16.16776 16.60471 17.28348 18.77641 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.12353 -10.26814 -10.18391 -10.17830 -10.17773 1 1 C 1S 0.00013 0.00159 0.00192 0.97741 0.00643 2 2S 0.00090 0.00154 0.00260 0.01677 -0.00055 3 3S 0.00029 0.00070 0.00206 0.05581 0.00006 4 4S -0.00110 0.01619 -0.06302 -0.04356 -0.00133 5 5S 0.00170 0.00885 -0.00013 -0.01932 0.00629 6 6PX 0.00004 0.00005 0.00004 -0.00005 0.00006 7 6PY 0.00006 -0.00009 0.00022 0.00003 0.00002 8 6PZ -0.00001 -0.00007 0.00003 0.00003 0.00003 9 7PX -0.00107 -0.00587 -0.00235 -0.00190 -0.00042 10 7PY -0.00283 -0.00772 -0.00737 0.00061 -0.00040 11 7PZ 0.00024 0.00203 0.00029 -0.00028 -0.00039 12 8PX 0.00088 0.00316 0.00667 -0.01141 0.00446 13 8PY -0.00070 -0.00026 0.01354 0.00233 0.00552 14 8PZ 0.00059 0.00244 0.00029 0.00214 -0.00038 15 9PX -0.00010 -0.00031 -0.00047 0.00118 0.00034 16 9PY -0.00055 -0.00278 0.00084 0.00386 -0.00106 17 9PZ 0.00004 0.00034 0.00022 0.00020 0.00061 18 10D 0 -0.00012 -0.00033 -0.00020 0.00015 0.00000 19 10D+1 -0.00002 -0.00007 -0.00011 -0.00012 0.00001 20 10D-1 0.00004 -0.00004 -0.00001 0.00009 0.00002 21 10D+2 -0.00016 -0.00044 -0.00005 0.00046 -0.00004 22 10D-2 0.00002 0.00044 0.00012 -0.00037 0.00003 23 11D 0 -0.00030 0.00443 -0.00199 0.00284 -0.00139 24 11D+1 0.00016 0.00181 0.00115 0.00294 -0.00013 25 11D-1 -0.00043 0.00156 0.00091 -0.00100 -0.00104 26 11D+2 -0.00027 -0.00115 -0.00514 -0.00389 0.00140 27 11D-2 0.00239 -0.00232 0.00353 -0.00097 0.00086 28 12D 0 -0.00134 -0.00347 -0.00036 0.00253 -0.00010 29 12D+1 -0.00147 -0.00495 -0.00137 0.00307 -0.00040 30 12D-1 0.00004 0.00068 0.00009 -0.00057 -0.00119 31 12D+2 0.00179 0.00491 0.00090 -0.00083 -0.00056 32 12D-2 0.00138 0.00081 -0.00190 0.00027 -0.00067 33 13F 0 -0.00007 0.00001 -0.00018 0.00083 -0.00006 34 13F+1 0.00010 -0.00009 0.00026 -0.00110 0.00010 35 13F-1 -0.00006 -0.00032 -0.00027 0.00124 -0.00006 36 13F+2 -0.00003 0.00012 0.00013 -0.00061 -0.00001 37 13F-2 -0.00007 -0.00001 -0.00028 0.00041 0.00004 38 13F+3 0.00009 -0.00075 -0.00023 0.00093 -0.00002 39 13F-3 0.00004 -0.00027 0.00025 0.00031 -0.00008 40 14F 0 -0.00001 0.00246 -0.00211 -0.00367 0.00038 41 14F+1 0.00000 -0.00394 0.00252 0.00405 0.00004 42 14F-1 -0.00085 -0.00119 -0.00111 -0.00511 0.00073 43 14F+2 -0.00058 -0.00234 0.00067 0.00227 -0.00074 44 14F-2 -0.00065 -0.00129 -0.00246 -0.00158 0.00010 45 14F+3 0.00123 0.00016 0.00056 -0.00386 0.00002 46 14F-3 0.00063 0.00119 0.00151 0.00057 -0.00010 47 2 C 1S 0.00043 0.97740 -0.00131 -0.00133 0.00001 48 2S 0.00376 0.01577 0.00184 0.00143 0.00001 49 3S 0.00190 0.05711 0.00094 0.00094 0.00023 50 4S -0.01157 -0.03136 0.03659 0.03818 -0.01498 51 5S -0.01099 -0.03915 -0.00303 0.00218 0.00519 52 6PX 0.00023 0.00041 -0.00012 -0.00007 -0.00012 53 6PY -0.00033 -0.00043 0.00012 0.00024 0.00003 54 6PZ -0.00013 -0.00019 0.00006 0.00004 -0.00017 55 7PX 0.00296 0.00673 -0.00387 0.00357 0.00047 56 7PY -0.00367 -0.01053 -0.00180 0.00218 0.00021 57 7PZ -0.00157 -0.00417 0.00088 -0.00108 0.00092 58 8PX -0.00731 -0.01678 0.00180 -0.02818 0.02129 59 8PY 0.00232 0.01799 0.01090 0.00092 0.00033 60 8PZ 0.00263 0.00561 0.00421 0.01215 -0.00170 61 9PX 0.00044 0.00125 0.00054 0.00661 -0.00304 62 9PY 0.00110 0.00122 -0.00140 0.00469 -0.00235 63 9PZ -0.00019 -0.00114 -0.00002 -0.00166 0.00023 64 10D 0 -0.00020 -0.00178 -0.00002 -0.00007 -0.00005 65 10D+1 -0.00018 -0.00128 -0.00012 0.00002 0.00011 66 10D-1 0.00027 0.00093 -0.00012 -0.00001 -0.00004 67 10D+2 -0.00017 -0.00057 0.00024 -0.00008 0.00004 68 10D-2 -0.00053 -0.00121 0.00025 0.00027 -0.00002 69 11D 0 0.00124 0.00368 0.00073 0.00047 0.00172 70 11D+1 0.00120 0.00206 0.00136 0.00029 -0.00196 71 11D-1 -0.00106 0.00170 0.00101 0.00017 0.00014 72 11D+2 0.00049 -0.00067 -0.00061 -0.00137 -0.00073 73 11D-2 0.00196 -0.00446 -0.00337 -0.00316 0.00051 74 12D 0 0.00185 0.00443 -0.00048 0.00149 0.00146 75 12D+1 0.00176 0.00536 0.00055 -0.00364 -0.00040 76 12D-1 -0.00415 -0.01153 -0.00336 -0.00050 0.00159 77 12D+2 0.00370 0.00906 -0.00271 0.00994 -0.00918 78 12D-2 0.00904 0.02378 0.00793 -0.00334 -0.00040 79 13F 0 -0.00005 0.00063 0.00030 0.00006 -0.00009 80 13F+1 0.00004 -0.00033 -0.00015 0.00011 -0.00018 81 13F-1 0.00001 0.00038 0.00001 0.00036 -0.00007 82 13F+2 -0.00016 0.00033 -0.00027 0.00003 0.00014 83 13F-2 -0.00017 0.00089 0.00001 0.00008 0.00010 84 13F+3 0.00041 -0.00121 0.00031 0.00024 0.00033 85 13F-3 0.00016 -0.00041 0.00019 0.00010 -0.00012 86 14F 0 -0.00063 -0.00288 0.00062 0.00076 -0.00026 87 14F+1 0.00056 0.00256 -0.00013 -0.00066 -0.00020 88 14F-1 0.00007 -0.00134 0.00301 0.00252 0.00123 89 14F+2 -0.00146 -0.00317 -0.00398 -0.00220 0.00125 90 14F-2 -0.00143 -0.00515 -0.00149 -0.00153 -0.00112 91 14F+3 0.00445 0.01094 0.00700 0.00820 -0.00194 92 14F-3 0.00164 0.00460 0.00356 0.00283 0.00105 93 3 O 1S 0.97322 0.00032 0.00017 0.00017 -0.00005 94 2S -0.00940 0.00376 0.00106 0.00108 -0.00033 95 3S 0.05161 0.00137 0.00015 0.00020 -0.00003 96 4S 0.01182 0.01166 0.00331 0.00354 -0.00147 97 5S 0.01064 0.03445 0.01017 0.00132 -0.00415 98 6PX -0.00084 -0.00043 -0.00007 0.00004 -0.00005 99 6PY 0.00116 0.00058 -0.00004 0.00009 -0.00004 100 6PZ 0.00044 0.00020 0.00007 0.00004 0.00004 101 7PX 0.00004 0.00140 0.00026 -0.00030 0.00036 102 7PY -0.00006 -0.00183 0.00038 -0.00038 0.00030 103 7PZ -0.00001 -0.00056 -0.00030 -0.00018 -0.00024 104 8PX 0.00318 0.01361 -0.00070 0.00235 -0.00067 105 8PY -0.00410 -0.01710 -0.00152 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-0.00004 125 13F 0 -0.00002 0.00014 0.00000 -0.00005 0.00003 126 13F+1 0.00000 -0.00006 -0.00002 0.00004 0.00001 127 13F-1 -0.00002 0.00008 -0.00007 0.00000 0.00000 128 13F+2 0.00001 0.00008 0.00000 0.00006 0.00002 129 13F-2 -0.00001 0.00019 -0.00001 -0.00001 -0.00002 130 13F+3 -0.00001 -0.00027 -0.00002 -0.00007 0.00006 131 13F-3 -0.00001 -0.00008 -0.00008 0.00003 0.00000 132 14F 0 0.00053 0.00111 0.00019 0.00045 -0.00015 133 14F+1 -0.00022 -0.00063 0.00005 -0.00021 -0.00007 134 14F-1 0.00043 0.00085 0.00049 0.00027 0.00003 135 14F+2 0.00004 0.00038 -0.00032 -0.00033 0.00000 136 14F-2 0.00051 0.00139 0.00002 0.00005 -0.00004 137 14F+3 -0.00040 -0.00179 0.00064 0.00067 -0.00029 138 14F-3 -0.00007 -0.00060 0.00046 0.00016 0.00012 139 4 C 1S 0.00012 0.00166 0.97728 -0.00113 -0.01770 140 2S 0.00086 0.00165 0.01621 0.00264 0.00092 141 3S 0.00022 0.00078 0.05596 0.00157 -0.00062 142 4S -0.00534 0.01361 -0.07301 -0.06592 0.05799 143 5S 0.00038 -0.00763 -0.01862 0.00851 -0.00303 144 6PX 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0.00000 -0.00015 0.00000 0.00000 405 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 406 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 407 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 408 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 409 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 410 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 411 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 412 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 413 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 414 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 401 402 403 404 405 401 6PZ 0.00044 402 7PX 0.00000 0.00022 403 7PY 0.00000 0.00000 0.00027 404 7PZ 0.00017 0.00000 0.00000 0.00212 405 8D 0 0.00000 0.00000 0.00000 0.00000 0.00003 406 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 407 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 408 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 409 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 410 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 411 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 412 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 413 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 414 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 406 407 408 409 410 406 8D+1 0.00002 407 8D-1 0.00000 0.00002 408 8D+2 0.00000 0.00000 0.00000 409 8D-2 0.00000 0.00000 0.00000 0.00000 410 9D 0 0.00000 0.00000 0.00000 0.00000 0.00004 411 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000 412 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 413 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 414 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 411 412 413 414 411 9D+1 0.00003 412 9D-1 0.00000 0.00003 413 9D+2 0.00000 0.00000 0.00003 414 9D-2 0.00000 0.00000 0.00000 0.00001 Gross orbital populations: 1 1 1 C 1S 1.96248 2 2S 0.79983 3 3S 0.19215 4 4S 0.36026 5 5S -0.02248 6 6PX 0.30553 7 6PY 0.29435 8 6PZ 0.30066 9 7PX 0.51810 10 7PY 0.49027 11 7PZ 0.51899 12 8PX 0.28555 13 8PY 0.17741 14 8PZ 0.30312 15 9PX 0.00527 16 9PY 0.00733 17 9PZ 0.01005 18 10D 0 0.00275 19 10D+1 0.00174 20 10D-1 0.00296 21 10D+2 0.00377 22 10D-2 0.00234 23 11D 0 0.00736 24 11D+1 0.00592 25 11D-1 0.01310 26 11D+2 0.01173 27 11D-2 0.00941 28 12D 0 0.00418 29 12D+1 0.00534 30 12D-1 0.01865 31 12D+2 -0.00444 32 12D-2 0.00454 33 13F 0 0.00032 34 13F+1 0.00026 35 13F-1 0.00066 36 13F+2 0.00036 37 13F-2 0.00011 38 13F+3 0.00103 39 13F-3 0.00075 40 14F 0 0.00012 41 14F+1 0.00002 42 14F-1 -0.00170 43 14F+2 0.00013 44 14F-2 0.00064 45 14F+3 0.00146 46 14F-3 -0.00036 47 2 C 1S 1.96283 48 2S 0.79329 49 3S 0.20183 50 4S 0.33012 51 5S 0.00442 52 6PX 0.30618 53 6PY 0.32078 54 6PZ 0.20147 55 7PX 0.44998 56 7PY 0.43782 57 7PZ 0.35280 58 8PX -0.03143 59 8PY -0.07788 60 8PZ 0.06422 61 9PX -0.01447 62 9PY -0.01165 63 9PZ -0.00508 64 10D 0 0.00349 65 10D+1 0.00476 66 10D-1 0.00589 67 10D+2 0.01610 68 10D-2 0.01104 69 11D 0 0.01335 70 11D+1 0.02012 71 11D-1 0.02298 72 11D+2 0.05971 73 11D-2 0.01633 74 12D 0 -0.00473 75 12D+1 -0.00467 76 12D-1 -0.00823 77 12D+2 -0.00564 78 12D-2 -0.02519 79 13F 0 0.00122 80 13F+1 0.00149 81 13F-1 0.00152 82 13F+2 0.00169 83 13F-2 0.00201 84 13F+3 0.00320 85 13F-3 0.00515 86 14F 0 -0.00186 87 14F+1 -0.00168 88 14F-1 0.00006 89 14F+2 -0.00028 90 14F-2 -0.00087 91 14F+3 -0.00457 92 14F-3 -0.00745 93 3 O 1S 1.95647 94 2S 0.98534 95 3S 0.25794 96 4S 0.71382 97 5S 0.14990 98 6PX 0.47209 99 6PY 0.45805 100 6PZ 0.36782 101 7PX 0.72809 102 7PY 0.71079 103 7PZ 0.59595 104 8PX 0.44467 105 8PY 0.36312 106 8PZ 0.39718 107 9PX 0.04029 108 9PY 0.02435 109 9PZ 0.03195 110 10D 0 0.00051 111 10D+1 0.00042 112 10D-1 0.00080 113 10D+2 0.00070 114 10D-2 0.00137 115 11D 0 0.00367 116 11D+1 0.00357 117 11D-1 0.00634 118 11D+2 0.00853 119 11D-2 0.00752 120 12D 0 0.00343 121 12D+1 0.00234 122 12D-1 0.00452 123 12D+2 0.00966 124 12D-2 0.00407 125 13F 0 0.00013 126 13F+1 0.00011 127 13F-1 0.00025 128 13F+2 0.00015 129 13F-2 0.00038 130 13F+3 0.00044 131 13F-3 0.00050 132 14F 0 -0.00003 133 14F+1 0.00018 134 14F-1 0.00060 135 14F+2 0.00052 136 14F-2 0.00028 137 14F+3 0.00008 138 14F-3 0.00169 139 4 C 1S 1.96242 140 2S 0.79485 141 3S 0.19102 142 4S 0.14881 143 5S -0.06746 144 6PX 0.28667 145 6PY 0.30711 146 6PZ 0.29319 147 7PX 0.47199 148 7PY 0.52819 149 7PZ 0.51315 150 8PX 0.06512 151 8PY 0.20969 152 8PZ 0.19170 153 9PX 0.01474 154 9PY 0.00300 155 9PZ 0.00689 156 10D 0 0.00401 157 10D+1 0.00272 158 10D-1 0.00233 159 10D+2 0.00539 160 10D-2 0.00188 161 11D 0 0.02015 162 11D+1 0.01118 163 11D-1 0.01132 164 11D+2 0.02236 165 11D-2 0.01329 166 12D 0 -0.00125 167 12D+1 0.00344 168 12D-1 0.00613 169 12D+2 -0.00744 170 12D-2 0.01600 171 13F 0 0.00058 172 13F+1 0.00089 173 13F-1 0.00049 174 13F+2 0.00099 175 13F-2 0.00070 176 13F+3 0.00098 177 13F-3 0.00096 178 14F 0 -0.00210 179 14F+1 -0.00339 180 14F-1 0.00094 181 14F+2 -0.00308 182 14F-2 -0.00277 183 14F+3 0.00101 184 14F-3 -0.00168 185 5 H 1S 0.28183 186 2S 0.46596 187 3S 0.09056 188 4S -0.00107 189 5PX 0.00130 190 5PY 0.00693 191 5PZ 0.00118 192 6PX 0.01370 193 6PY 0.00839 194 6PZ 0.01151 195 7PX 0.00834 196 7PY -0.00195 197 7PZ 0.00025 198 8D 0 0.00017 199 8D+1 0.00007 200 8D-1 0.00102 201 8D+2 0.00056 202 8D-2 0.00137 203 9D 0 -0.00020 204 9D+1 0.00042 205 9D-1 0.00275 206 9D+2 -0.00104 207 9D-2 0.00251 208 6 H 1S 0.27987 209 2S 0.45328 210 3S 0.03244 211 4S -0.00116 212 5PX 0.00130 213 5PY 0.00200 214 5PZ 0.00597 215 6PX 0.01541 216 6PY 0.00789 217 6PZ 0.01030 218 7PX -0.00999 219 7PY -0.00255 220 7PZ 0.00679 221 8D 0 0.00084 222 8D+1 0.00130 223 8D-1 0.00063 224 8D+2 0.00023 225 8D-2 0.00015 226 9D 0 0.00124 227 9D+1 0.00340 228 9D-1 -0.00074 229 9D+2 0.00106 230 9D-2 0.00016 231 7 C 1S 1.96231 232 2S 0.79548 233 3S 0.19078 234 4S 0.39759 235 5S 0.01812 236 6PX 0.29298 237 6PY 0.30103 238 6PZ 0.29701 239 7PX 0.50187 240 7PY 0.51330 241 7PZ 0.50599 242 8PX 0.23923 243 8PY 0.29610 244 8PZ 0.28180 245 9PX 0.01057 246 9PY 0.00813 247 9PZ 0.00970 248 10D 0 0.00398 249 10D+1 0.00259 250 10D-1 0.00191 251 10D+2 0.00478 252 10D-2 0.00131 253 11D 0 0.02142 254 11D+1 0.00952 255 11D-1 0.00846 256 11D+2 0.02636 257 11D-2 0.00559 258 12D 0 -0.00148 259 12D+1 -0.00155 260 12D-1 -0.00141 261 12D+2 0.01582 262 12D-2 0.00003 263 13F 0 0.00046 264 13F+1 0.00064 265 13F-1 0.00045 266 13F+2 0.00061 267 13F-2 0.00056 268 13F+3 0.00043 269 13F-3 0.00051 270 14F 0 -0.00001 271 14F+1 -0.00012 272 14F-1 0.00109 273 14F+2 0.00195 274 14F-2 -0.00037 275 14F+3 -0.00006 276 14F-3 0.00183 277 8 H 1S 0.27903 278 2S 0.44611 279 3S 0.04179 280 4S -0.00161 281 5PX 0.00681 282 5PY 0.00110 283 5PZ 0.00145 284 6PX 0.00647 285 6PY 0.01128 286 6PZ 0.00920 287 7PX 0.00453 288 7PY 0.00152 289 7PZ 0.00155 290 8D 0 0.00026 291 8D+1 0.00077 292 8D-1 0.00006 293 8D+2 0.00052 294 8D-2 0.00115 295 9D 0 -0.00010 296 9D+1 0.00047 297 9D-1 0.00029 298 9D+2 -0.00107 299 9D-2 0.00157 300 9 H 1S 0.27583 301 2S 0.43901 302 3S 0.02043 303 4S -0.00138 304 5PX 0.00244 305 5PY 0.00297 306 5PZ 0.00392 307 6PX 0.00757 308 6PY 0.01438 309 6PZ 0.00593 310 7PX 0.00077 311 7PY 0.00712 312 7PZ 0.00149 313 8D 0 0.00075 314 8D+1 0.00042 315 8D-1 0.00054 316 8D+2 0.00070 317 8D-2 0.00029 318 9D 0 0.00139 319 9D+1 -0.00094 320 9D-1 -0.00098 321 9D+2 0.00340 322 9D-2 -0.00073 323 10 H 1S 0.27719 324 2S 0.43752 325 3S 0.01351 326 4S -0.00180 327 5PX 0.00126 328 5PY 0.00251 329 5PZ 0.00547 330 6PX 0.00953 331 6PY 0.01420 332 6PZ 0.00338 333 7PX -0.00088 334 7PY 0.00057 335 7PZ 0.00387 336 8D 0 0.00083 337 8D+1 0.00064 338 8D-1 0.00073 339 8D+2 0.00036 340 8D-2 0.00018 341 9D 0 -0.00054 342 9D+1 0.00085 343 9D-1 -0.00067 344 9D+2 0.00206 345 9D-2 0.00001 346 11 H 1S 0.28058 347 2S 0.43597 348 3S 0.05992 349 4S -0.00206 350 5PX 0.00602 351 5PY 0.00140 352 5PZ 0.00179 353 6PX 0.00784 354 6PY 0.00893 355 6PZ 0.00885 356 7PX 0.01080 357 7PY 0.00152 358 7PZ 0.00587 359 8D 0 0.00041 360 8D+1 0.00076 361 8D-1 0.00011 362 8D+2 0.00066 363 8D-2 0.00072 364 9D 0 0.00102 365 9D+1 0.00000 366 9D-1 0.00008 367 9D+2 0.00066 368 9D-2 0.00059 369 12 H 1S 0.28147 370 2S 0.43819 371 3S 0.01307 372 4S 0.00077 373 5PX 0.00123 374 5PY 0.00673 375 5PZ 0.00121 376 6PX 0.01080 377 6PY 0.00287 378 6PZ 0.01109 379 7PX -0.00452 380 7PY 0.00411 381 7PZ 0.00894 382 8D 0 0.00015 383 8D+1 0.00002 384 8D-1 0.00097 385 8D+2 0.00046 386 8D-2 0.00097 387 9D 0 0.00003 388 9D+1 0.00032 389 9D-1 0.00217 390 9D+2 -0.00204 391 9D-2 0.00160 392 13 H 1S 0.28071 393 2S 0.43399 394 3S 0.01374 395 4S 0.00212 396 5PX 0.00119 397 5PY 0.00192 398 5PZ 0.00606 399 6PX 0.01027 400 6PY 0.00793 401 6PZ 0.00580 402 7PX 0.00382 403 7PY 0.00457 404 7PZ 0.00981 405 8D 0 0.00077 406 8D+1 0.00093 407 8D-1 0.00066 408 8D+2 0.00015 409 8D-2 0.00008 410 9D 0 -0.00040 411 9D+1 0.00166 412 9D-1 -0.00027 413 9D+2 0.00053 414 9D-2 0.00015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271201 0.145116 -0.026998 0.021640 -0.010983 0.009585 2 C 0.145116 5.153129 -0.027777 0.209907 -0.033822 -0.015287 3 O -0.026998 -0.027777 8.792799 -0.057215 0.045017 -0.013464 4 C 0.021640 0.209907 -0.057215 4.901743 0.423376 0.431459 5 H -0.010983 -0.033822 0.045017 0.423376 0.528131 -0.037201 6 H 0.009585 -0.015287 -0.013464 0.431459 -0.037201 0.452520 7 C -0.017102 0.019742 0.038513 0.118147 -0.015655 -0.017300 8 H 0.419402 -0.025487 0.005881 -0.000831 -0.002930 0.001912 9 H 0.400276 0.000692 0.005684 -0.007106 -0.003216 0.000846 10 H 0.396916 0.000434 -0.005342 -0.002855 0.001715 -0.003084 11 H 0.003749 0.005921 -0.001871 -0.026527 -0.012274 0.003441 12 H -0.011886 -0.012958 0.005048 0.005495 0.010554 -0.004854 13 H 0.001094 -0.009412 0.000281 0.009919 0.001841 0.001241 7 8 9 10 11 12 1 C -0.017102 0.419402 0.400276 0.396916 0.003749 -0.011886 2 C 0.019742 -0.025487 0.000692 0.000434 0.005921 -0.012958 3 O 0.038513 0.005881 0.005684 -0.005342 -0.001871 0.005048 4 C 0.118147 -0.000831 -0.007106 -0.002855 -0.026527 0.005495 5 H -0.015655 -0.002930 -0.003216 0.001715 -0.012274 0.010554 6 H -0.017300 0.001912 0.000846 -0.003084 0.003441 -0.004854 7 C 5.353510 -0.002183 -0.000739 0.002481 0.444393 0.400414 8 H -0.002183 0.433156 -0.005425 -0.008748 0.000467 -0.001876 9 H -0.000739 -0.005425 0.398030 -0.000129 0.001898 -0.005073 10 H 0.002481 -0.008748 -0.000129 0.386277 -0.000010 0.002613 11 H 0.444393 0.000467 0.001898 -0.000010 0.428056 -0.015851 12 H 0.400414 -0.001876 -0.005073 0.002613 -0.015851 0.413902 13 H 0.403058 -0.000196 -0.000434 0.000499 0.001047 -0.004919 13 1 C 0.001094 2 C -0.009412 3 O 0.000281 4 C 0.009919 5 H 0.001841 6 H 0.001241 7 C 0.403058 8 H -0.000196 9 H -0.000434 10 H 0.000499 11 H 0.001047 12 H -0.004919 13 H 0.382156 Mulliken atomic charges: 1 1 C -0.602011 2 C 0.589802 3 O -0.760556 4 C -0.027151 5 H 0.105445 6 H 0.190186 7 C -0.727279 8 H 0.186858 9 H 0.214696 10 H 0.229233 11 H 0.167559 12 H 0.219394 13 H 0.213826 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028776 2 C 0.589802 3 O -0.760556 4 C 0.268479 7 C -0.126501 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.8915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1015 Y= 2.6425 Z= 0.9276 Tot= 3.5014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.7109 YY= -34.2088 ZZ= -31.2480 XY= 4.1438 XZ= 0.9109 YZ= -0.8911 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6550 YY= -1.1529 ZZ= 1.8079 XY= 4.1438 XZ= 0.9109 YZ= -0.8911 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2780 YYY= 1.9200 ZZZ= 0.2139 XYY= -3.0406 XXY= 3.7400 XXZ= 1.8064 XZZ= 0.7352 YZZ= -0.0612 YYZ= 1.0050 XYZ= -1.2063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -372.4571 YYYY= -190.3703 ZZZZ= -77.0466 XXXY= 7.6977 XXXZ= -2.2237 YYYX= 1.8064 YYYZ= -1.5975 ZZZX= -0.3558 ZZZY= 2.9195 XXYY= -99.1006 XXZZ= -77.2047 YYZZ= -43.1585 XXYZ= -1.6450 YYXZ= 1.1017 ZZXY= -0.1811 N-N= 1.760749378774D+02 E-N=-8.935908834301D+02 KE= 2.310618059018D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.123529 29.022146 2 O -10.268142 15.919850 3 O -10.183910 15.918708 4 O -10.178299 15.917010 5 O -10.177730 15.918560 6 O -1.049108 2.693154 7 O -0.795970 1.436447 8 O -0.738106 1.415860 9 O -0.653349 1.402119 10 O -0.535752 1.628574 11 O -0.478256 1.121992 12 O -0.470888 1.449898 13 O -0.450914 1.257145 14 O -0.428276 1.528166 15 O -0.407448 1.072469 16 O -0.393373 1.343992 17 O -0.377891 1.332244 18 O -0.357545 1.153354 19 O -0.355013 1.745522 20 O -0.256757 2.253693 21 V -0.030391 1.570119 22 V -0.011031 0.377623 23 V 0.005712 0.170224 24 V 0.009558 0.223695 25 V 0.015527 0.147311 26 V 0.031083 0.152277 27 V 0.035481 0.135245 28 V 0.036972 0.130817 29 V 0.043875 0.133113 30 V 0.056231 0.191093 31 V 0.060915 0.188434 32 V 0.070499 0.321850 33 V 0.080285 0.286114 34 V 0.083005 0.286985 35 V 0.084303 0.246443 36 V 0.086837 0.221799 37 V 0.090731 0.221242 38 V 0.095022 0.275759 39 V 0.097499 0.235268 40 V 0.107657 0.308609 41 V 0.110702 0.286771 42 V 0.116661 0.322143 43 V 0.121162 0.371980 44 V 0.128462 0.418250 45 V 0.136934 0.474073 46 V 0.144699 0.397616 47 V 0.157626 0.594505 48 V 0.162035 0.496196 49 V 0.183259 0.527569 50 V 0.188648 0.698751 51 V 0.190064 0.460904 52 V 0.198452 0.450914 53 V 0.201409 0.560354 54 V 0.204918 0.459832 55 V 0.207832 0.525235 56 V 0.221921 0.684938 57 V 0.228850 0.516222 58 V 0.247539 0.577649 59 V 0.248857 0.530382 60 V 0.261674 0.526829 61 V 0.263928 0.706702 62 V 0.273650 0.628023 63 V 0.276485 0.633573 64 V 0.279016 0.659013 65 V 0.282743 0.558948 66 V 0.293654 0.663585 67 V 0.298464 0.608083 68 V 0.301072 0.564911 69 V 0.309910 0.590968 70 V 0.315755 0.738567 71 V 0.323604 0.831570 72 V 0.327673 0.703953 73 V 0.332596 0.733676 74 V 0.339094 0.744015 75 V 0.343338 0.646168 76 V 0.345317 0.647239 77 V 0.354413 0.869797 78 V 0.356737 0.624177 79 V 0.360997 1.145743 80 V 0.369849 0.696932 81 V 0.373204 0.651189 82 V 0.380307 0.871117 83 V 0.381726 0.718041 84 V 0.395437 1.097480 85 V 0.396237 0.659410 86 V 0.410758 0.873320 87 V 0.415746 0.775468 88 V 0.433932 0.596508 89 V 0.440618 0.842548 90 V 0.452300 0.808540 91 V 0.455473 0.793003 92 V 0.463152 0.710752 93 V 0.476533 0.766188 94 V 0.481759 1.019213 95 V 0.487876 0.737048 96 V 0.496021 0.881080 97 V 0.503062 0.805653 98 V 0.515455 0.785186 99 V 0.519320 0.756630 100 V 0.531510 1.100859 101 V 0.538423 0.976933 102 V 0.548670 0.863216 103 V 0.562507 1.520756 104 V 0.571106 0.983197 105 V 0.582815 1.111227 106 V 0.597371 1.047244 107 V 0.609000 1.037471 108 V 0.629131 1.206744 109 V 0.631483 1.225343 110 V 0.651849 1.149170 111 V 0.664112 1.289448 112 V 0.669397 1.242815 113 V 0.675432 1.273952 114 V 0.685955 1.237533 115 V 0.692626 1.301431 116 V 0.702823 1.268781 117 V 0.713055 1.270593 118 V 0.719564 1.369741 119 V 0.730037 1.129529 120 V 0.736851 1.090302 121 V 0.741711 1.240602 122 V 0.745843 1.294834 123 V 0.757451 1.284593 124 V 0.762278 1.205271 125 V 0.776521 1.200409 126 V 0.780208 1.200694 127 V 0.783687 1.341654 128 V 0.796229 1.176472 129 V 0.800918 1.261297 130 V 0.810968 1.247886 131 V 0.813853 1.168872 132 V 0.824887 1.228589 133 V 0.832977 1.236753 134 V 0.835260 1.328618 135 V 0.858941 1.229870 136 V 0.861185 1.279290 137 V 0.871382 1.432993 138 V 0.893492 1.281037 139 V 0.900539 1.295970 140 V 0.910990 1.330014 141 V 0.919541 1.460941 142 V 0.926040 1.290704 143 V 0.935076 1.293956 144 V 0.936473 1.301093 145 V 0.955265 1.348254 146 V 0.966301 1.297405 147 V 0.973218 1.308518 148 V 0.981270 1.378662 149 V 0.998186 1.319264 150 V 1.003125 1.338638 151 V 1.007032 1.370328 152 V 1.031991 1.389794 153 V 1.034102 1.492010 154 V 1.048664 1.385893 155 V 1.050994 1.402752 156 V 1.075017 1.403270 157 V 1.076497 1.551763 158 V 1.082641 1.396806 159 V 1.088376 1.447433 160 V 1.108391 1.402129 161 V 1.122041 1.432259 162 V 1.128356 1.390202 163 V 1.139909 1.593417 164 V 1.147926 1.496580 165 V 1.159699 1.492639 166 V 1.173077 1.495376 167 V 1.176904 1.512041 168 V 1.198162 1.521908 169 V 1.213937 1.619714 170 V 1.217568 1.841324 171 V 1.238312 1.694082 172 V 1.253244 1.810652 173 V 1.261003 1.648856 174 V 1.272573 1.667010 175 V 1.283840 1.649250 176 V 1.294260 1.743358 177 V 1.307472 1.739055 178 V 1.325821 1.837605 179 V 1.330196 1.791388 180 V 1.333234 1.747913 181 V 1.348348 1.845777 182 V 1.357673 1.880269 183 V 1.358952 1.876782 184 V 1.366981 1.869320 185 V 1.388814 1.917939 186 V 1.396482 1.993852 187 V 1.411840 2.093823 188 V 1.428783 1.984376 189 V 1.432461 1.945128 190 V 1.444163 2.023780 191 V 1.465683 2.007907 192 V 1.479741 2.106953 193 V 1.484663 1.979216 194 V 1.497405 2.164902 195 V 1.503608 2.110179 196 V 1.506578 2.066223 197 V 1.518338 2.078802 198 V 1.537259 2.181719 199 V 1.548403 2.169271 200 V 1.559077 2.035174 201 V 1.562162 2.274605 202 V 1.579713 2.250965 203 V 1.592745 2.240252 204 V 1.610304 2.251975 205 V 1.617502 2.212975 206 V 1.632457 2.324230 207 V 1.649271 2.187710 208 V 1.653405 2.339481 209 V 1.667585 2.263579 210 V 1.674840 2.312948 211 V 1.685584 2.420366 212 V 1.703072 2.335930 213 V 1.713818 2.337732 214 V 1.734989 2.511728 215 V 1.746475 2.364607 216 V 1.759929 2.584357 217 V 1.769131 2.436157 218 V 1.781135 2.518374 219 V 1.798515 2.396272 220 V 1.818931 2.330131 221 V 1.840748 2.452991 222 V 1.849855 2.511826 223 V 1.865249 2.542734 224 V 1.879482 2.470331 225 V 1.917137 2.594130 226 V 1.925268 2.417384 227 V 1.963401 2.575074 228 V 1.981883 2.490423 229 V 1.990915 2.527489 230 V 2.008731 2.594753 231 V 2.019574 2.543235 232 V 2.036098 2.578239 233 V 2.051083 2.611653 234 V 2.064718 2.649822 235 V 2.069949 2.643557 236 V 2.085955 2.782747 237 V 2.105879 2.680300 238 V 2.135981 2.837837 239 V 2.140312 2.778792 240 V 2.160274 2.903616 241 V 2.170643 2.790419 242 V 2.188764 2.776640 243 V 2.213489 2.843388 244 V 2.225836 3.054714 245 V 2.269096 3.005401 246 V 2.291279 3.051309 247 V 2.307409 2.891022 248 V 2.370344 3.130203 249 V 2.394710 3.309763 250 V 2.418703 3.166383 251 V 2.421359 3.367724 252 V 2.440064 3.140678 253 V 2.496652 3.452737 254 V 2.526317 3.792456 255 V 2.553818 4.090692 256 V 2.600374 3.608797 257 V 2.679946 4.407181 258 V 2.709676 4.114187 259 V 2.765793 3.764018 260 V 2.794152 4.232709 261 V 2.822898 4.861904 262 V 2.842866 4.179486 263 V 2.898428 4.319807 264 V 2.915753 4.392455 265 V 2.965090 4.694322 266 V 3.036111 4.409101 267 V 3.048362 4.531824 268 V 3.075273 5.011766 269 V 3.094613 4.531575 270 V 3.132195 4.309027 271 V 3.145510 4.467090 272 V 3.176934 4.644819 273 V 3.183261 4.582544 274 V 3.204289 4.512346 275 V 3.227487 4.423007 276 V 3.248836 4.345727 277 V 3.261191 4.494089 278 V 3.281270 4.676780 279 V 3.307792 4.625589 280 V 3.321823 4.568349 281 V 3.325790 4.384412 282 V 3.340248 4.474977 283 V 3.380541 4.595084 284 V 3.380575 4.705143 285 V 3.392920 4.722161 286 V 3.401688 4.836194 287 V 3.419361 4.760366 288 V 3.429565 4.851269 289 V 3.463667 4.806435 290 V 3.477046 4.941045 291 V 3.497963 4.827052 292 V 3.511378 4.913159 293 V 3.532348 5.069668 294 V 3.547299 4.891379 295 V 3.552349 4.878408 296 V 3.575431 5.088501 297 V 3.605269 5.048658 298 V 3.619734 5.245713 299 V 3.641726 5.086342 300 V 3.644216 5.044168 301 V 3.651087 5.210508 302 V 3.670358 5.069183 303 V 3.698102 5.138208 304 V 3.704552 5.000745 305 V 3.725748 5.014962 306 V 3.746229 5.001937 307 V 3.759885 5.194685 308 V 3.767323 5.046129 309 V 3.777734 5.137188 310 V 3.815154 4.758398 311 V 3.825021 5.145900 312 V 3.841253 5.241521 313 V 3.867236 4.948285 314 V 3.893110 5.087205 315 V 3.904662 4.878746 316 V 3.928099 5.111553 317 V 3.935493 5.120845 318 V 3.962686 5.054095 319 V 3.983785 5.215756 320 V 3.994768 4.911286 321 V 4.042803 5.539793 322 V 4.065932 5.245175 323 V 4.083315 5.711017 324 V 4.106080 5.481026 325 V 4.135267 5.570328 326 V 4.165591 5.266468 327 V 4.175703 5.363102 328 V 4.203897 5.630263 329 V 4.205324 5.316319 330 V 4.234232 5.817213 331 V 4.258004 5.360119 332 V 4.326474 5.464830 333 V 4.346210 5.567299 334 V 4.360026 5.394831 335 V 4.374306 5.492230 336 V 4.395581 5.360670 337 V 4.401196 5.813869 338 V 4.428445 5.964765 339 V 4.456503 6.081570 340 V 4.484803 6.046711 341 V 4.504535 5.657562 342 V 4.521150 5.938681 343 V 4.526693 5.692469 344 V 4.537739 5.900486 345 V 4.553664 5.820372 346 V 4.582379 5.817296 347 V 4.586316 6.010279 348 V 4.647566 6.314481 349 V 4.666897 5.740389 350 V 4.683502 5.963744 351 V 4.721356 6.008355 352 V 4.739927 6.141205 353 V 4.784741 5.973724 354 V 4.816239 5.847539 355 V 4.855389 6.049880 356 V 4.869466 5.876491 357 V 4.879083 5.992630 358 V 4.898691 6.167074 359 V 4.924288 6.193393 360 V 4.948256 6.196763 361 V 4.987518 6.113308 362 V 5.003398 6.223675 363 V 5.026692 6.331051 364 V 5.040192 6.211457 365 V 5.079821 6.333316 366 V 5.081663 6.242790 367 V 5.118095 6.368533 368 V 5.164607 6.703633 369 V 5.192921 6.636189 370 V 5.214671 6.341868 371 V 5.257167 6.673156 372 V 5.276309 6.545961 373 V 5.288750 6.317211 374 V 5.298709 6.370292 375 V 5.320194 6.369062 376 V 5.370351 6.659845 377 V 5.416860 6.437027 378 V 5.456017 6.708026 379 V 5.489847 7.493303 380 V 5.551323 6.829272 381 V 5.612375 7.118513 382 V 5.635124 6.939267 383 V 5.677941 7.611223 384 V 5.701286 7.595837 385 V 5.747653 7.302016 386 V 5.781390 7.158705 387 V 5.823064 7.387462 388 V 5.837520 7.214826 389 V 5.863822 7.215834 390 V 5.876196 7.267947 391 V 6.005093 8.192423 392 V 6.092459 8.125008 393 V 6.221388 7.589402 394 V 6.311225 7.699695 395 V 6.341707 7.685839 396 V 6.357103 7.711594 397 V 6.401004 7.747478 398 V 6.442724 7.787086 399 V 6.504285 7.832794 400 V 6.583182 8.062570 401 V 6.642113 8.177372 402 V 6.793147 8.411752 403 V 6.865668 9.868702 404 V 6.955952 9.794467 405 V 7.028176 8.784689 406 V 7.119707 9.957292 407 V 7.183447 10.254087 408 V 7.344419 10.787925 409 V 7.425617 10.492337 410 V 14.724485 39.418402 411 V 16.167758 40.076462 412 V 16.604711 41.132351 413 V 17.283481 42.255278 414 V 18.776406 45.783362 Total kinetic energy from orbitals= 2.310618059018D+02 1\1\GINC-CN16\SP\RB3LYP TD-FC\Aug-CC-pVTZ\C4H8O1\POBMABEJ\19-Jan-2012\ 0\\#b3lyp TD=(singlets,nstates=3)/aug-cc-pVTZ SCRF=(IEFPCM,solvent=cyc lohexane) SCF(maxCyc=200,conver=8) 5D 7F gfinput pop=full guess=read g eom=checkpoint\\Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+G*\\0,1 \C,0,1.3457693107,-0.5685866669,-0.0711439951\C,0,0.0368143541,0.18480 65944,0.0143692469\O,0,0.0123653108,1.3952343628,0.1038914791\C,0,-1.2 442598527,-0.6285945226,-0.0068329255\H,0,-2.0743699111,0.0724175245,- 0.0792352235\H,0,-1.2452975083,-1.2489522492,-0.9074949425\C,0,-1.4111 526608,-1.528072361,1.2270778418\H,0,2.1701286804,0.1301993235,-0.1842 923335\H,0,1.4980772944,-1.1541247679,0.8379886629\H,0,1.3346002561,-1 .2735917467,-0.9041224612\H,0,-2.3667577865,-2.0495937078,1.1824780168 \H,0,-0.6262155924,-2.2812560565,1.290659499\H,0,-1.3941238948,-0.9398 377267,2.1451461347\\Version=EM64L-G09RevB.01\State=1-A\HF=-232.564968 1\RMSD=3.626e-09\PG=C01 [X(C4H8O1)]\\@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 2 hours 36 minutes 15.1 seconds. File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 12:14:14 2012.