Entering Gaussian System, Link 0=g09 Input=azido-azetikoa-b3lyp-acct.com Output=azido-azetikoa-b3lyp-acct.log Initial command: /usr/local//g09l/l1.exe /scratch/pobmabej/GAUSS_25615.arina/Gau-25797.inp -scrdir=/scratch/pobmabej/GAUSS_25615.arina/ Entering Link 1 = /usr/local//g09l/l1.exe PID= 25798. 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA64L-G09RevB.01 12-Aug-2010 18-Jan-2012 ****************************************** %mem=7520mb %nprocshared=8 Will use up to 8 processors via shared memory. %Chk=azido-azetikoa-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: azido-azetikoa-b3lyp-acct.chk Charge = 0 Multiplicity = 1 C,0,1.2532633373,-0.5917392687,0. O,0,0.201289349,-0.0016928969,0. C,0,2.6159959648,0.0355027435,0. H,0,3.1729937252,-0.2916663505,-0.8778514995 H,0,2.5232756508,1.116388766,0. H,0,3.1729937252,-0.2916663505,0.8778514995 O,0,1.3243058086,-1.9444762712,0. H,0,0.4161234387,-2.2833853713,0. Recover connectivity data from disk. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253263 -0.591739 0.000000 2 8 0 0.201289 -0.001693 0.000000 3 6 0 2.615996 0.035503 0.000000 4 1 0 3.172994 -0.291666 -0.877851 5 1 0 2.523276 1.116389 0.000000 6 1 0 3.172994 -0.291666 0.877851 7 8 0 1.324306 -1.944476 0.000000 8 1 0 0.416123 -2.283385 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206153 0.000000 3 C 1.500158 2.414993 0.000000 4 H 2.132143 3.112191 1.089913 0.000000 5 H 2.128528 2.577155 1.084856 1.781958 0.000000 6 H 2.132143 3.112191 1.089913 1.755703 1.781958 7 O 1.354601 2.244008 2.364060 2.630599 3.287312 8 H 1.887451 2.291784 3.196354 3.512535 3.999819 6 7 8 6 H 0.000000 7 O 2.630599 0.000000 8 H 3.512535 0.969358 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.153523 0.000000 2 8 0 -0.184021 1.345555 0.000000 3 6 0 -1.064980 -0.903023 0.000000 4 1 0 -0.953728 -1.539347 0.877851 5 1 0 -2.044848 -0.437435 0.000000 6 1 0 -0.953728 -1.539347 -0.877851 7 8 0 1.242078 -0.387019 0.000000 8 1 0 1.877731 0.344829 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3584567 9.4783091 5.3362623 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 0.1533000000D+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 **** 3 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4402000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3569000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.2680000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2526000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2470000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2526000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2470000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2526000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2470000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 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 **** There are 175 symmetry adapted basis functions of A' symmetry. There are 101 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. 276 basis functions, 396 primitive gaussians, 320 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1754184242 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 8. 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 1.925 1.100 0.000000 0.153523 0.000000 2 O 2 1.750 1.100 -0.184021 1.345555 0.000000 3 C 3 1.925 1.100 -1.064980 -0.903023 0.000000 4 H 4 1.443 1.100 -0.953728 -1.539347 0.877851 5 H 5 1.443 1.100 -2.044848 -0.437435 0.000000 6 H 6 1.443 1.100 -0.953728 -1.539347 -0.877851 7 O 7 1.750 1.100 1.242078 -0.387019 0.000000 8 H 8 1.443 1.100 1.877731 0.344829 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 276 RedAO= T NBF= 175 101 NBsUse= 276 1.00D-06 NBFU= 175 101 Initial guess read from the checkpoint file: azido-azetikoa-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') 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') 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 = 0.00490 SCF Done: E(RB3LYP) = -229.188772416 A.U. after 1 cycles Convg = 0.1033D-08 -V/T = 2.0061 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 Range of M.O.s used for correlation: 5 276 NBasis= 276 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 272 NOA= 12 NOB= 12 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.44872370D+02 Would need an additional 3069300000 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') 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') 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. New state 1 was old state 2 New state 2 was old state 1 Iteration 2 Dimension 18 NMult 18 Iteration 3 Dimension 24 NMult 24 Iteration 4 Dimension 30 NMult 30 Iteration 5 Dimension 32 NMult 32 Iteration 6 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 0.0000 0.0000 0.0631 0.0040 0.0006 2 0.5292 0.1813 0.0000 0.3129 0.0515 3 -0.0285 -0.0856 0.0000 0.0081 0.0015 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0133 0.0002 0.0006 2 -0.1318 -0.0454 0.0000 0.0194 0.0525 3 0.0066 0.0235 0.0000 0.0006 0.0015 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.2410 -0.9353 0.0000 2 0.0000 0.0000 0.5063 3 0.0000 0.0000 -0.0351 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.1206 0.0846 2 -0.1324 0.0396 -0.0064 -0.0664 0.0000 0.0000 3 0.2790 0.3246 0.0960 0.1615 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.0008 0.0008 0.0006 2 -0.0697 -0.0082 0.0000 0.0780 0.0520 3 -0.0002 -0.0020 0.0000 0.0022 0.0015 Excitation energies and oscillator strengths: Excited State 1: Singlet-A" 5.8313 eV 212.62 nm f=0.0006 =0.000 16 -> 18 0.69500 16 -> 20 -0.11894 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -228.974477295 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A' 6.7133 eV 184.68 nm f=0.0515 =0.000 16 -> 17 0.69622 Excited State 3: Singlet-A' 7.4397 eV 166.65 nm f=0.0015 =0.000 15 -> 18 -0.15268 16 -> 19 0.68014 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18599 -19.13011 -10.31979 -10.18995 -1.11924 Alpha occ. eigenvalues -- -1.03037 -0.76810 -0.62275 -0.50429 -0.49065 Alpha occ. eigenvalues -- -0.48079 -0.42004 -0.40867 -0.40211 -0.33837 Alpha occ. eigenvalues -- -0.29402 Alpha virt. eigenvalues -- -0.01522 -0.01145 0.00660 0.02400 0.02405 Alpha virt. eigenvalues -- 0.04425 0.05749 0.06444 0.06842 0.08229 Alpha virt. eigenvalues -- 0.08345 0.08542 0.10984 0.11448 0.11642 Alpha virt. eigenvalues -- 0.12419 0.14699 0.15143 0.17096 0.18266 Alpha virt. eigenvalues -- 0.18897 0.19581 0.20458 0.20981 0.23001 Alpha virt. eigenvalues -- 0.23749 0.25580 0.26580 0.27404 0.28317 Alpha virt. eigenvalues -- 0.28443 0.30367 0.30877 0.31716 0.31829 Alpha virt. eigenvalues -- 0.31966 0.34083 0.34546 0.35861 0.36204 Alpha virt. eigenvalues -- 0.36899 0.37896 0.40586 0.41216 0.42808 Alpha virt. eigenvalues -- 0.42810 0.43759 0.46386 0.50791 0.52179 Alpha virt. eigenvalues -- 0.52753 0.55871 0.57523 0.58081 0.61047 Alpha virt. eigenvalues -- 0.62185 0.65132 0.66399 0.66891 0.67002 Alpha virt. eigenvalues -- 0.68970 0.69916 0.72459 0.73312 0.74292 Alpha virt. eigenvalues -- 0.74378 0.76369 0.76724 0.78202 0.79002 Alpha virt. eigenvalues -- 0.80963 0.82980 0.83152 0.85337 0.85639 Alpha virt. eigenvalues -- 0.86502 0.87272 0.88341 0.89673 0.90773 Alpha virt. eigenvalues -- 0.94752 0.96013 0.98391 0.99000 1.00713 Alpha virt. eigenvalues -- 1.03771 1.04524 1.05359 1.06516 1.06596 Alpha virt. eigenvalues -- 1.07662 1.11178 1.14216 1.14562 1.14983 Alpha virt. eigenvalues -- 1.18579 1.23556 1.25330 1.26880 1.27392 Alpha virt. eigenvalues -- 1.28389 1.30913 1.32751 1.33985 1.36628 Alpha virt. eigenvalues -- 1.38564 1.41815 1.44259 1.45523 1.45957 Alpha virt. eigenvalues -- 1.46387 1.47803 1.50065 1.54716 1.56073 Alpha virt. eigenvalues -- 1.57184 1.58617 1.60687 1.61901 1.67221 Alpha virt. eigenvalues -- 1.68458 1.70818 1.72967 1.81728 1.84904 Alpha virt. eigenvalues -- 1.86871 1.90326 1.91762 1.96147 1.98049 Alpha virt. eigenvalues -- 1.98645 2.02486 2.02812 2.06559 2.08331 Alpha virt. eigenvalues -- 2.14183 2.16621 2.17620 2.18529 2.24209 Alpha virt. eigenvalues -- 2.28324 2.30714 2.32047 2.33740 2.40457 Alpha virt. eigenvalues -- 2.44445 2.45704 2.47868 2.50217 2.53844 Alpha virt. eigenvalues -- 2.56411 2.61986 2.63902 2.68960 2.69750 Alpha virt. eigenvalues -- 2.70920 2.73736 2.83856 2.87929 2.92521 Alpha virt. eigenvalues -- 2.94313 3.04657 3.05525 3.08389 3.13152 Alpha virt. eigenvalues -- 3.20872 3.24611 3.27479 3.28570 3.28968 Alpha virt. eigenvalues -- 3.33640 3.36965 3.44162 3.48749 3.49552 Alpha virt. eigenvalues -- 3.54423 3.58138 3.59497 3.61610 3.64163 Alpha virt. eigenvalues -- 3.65085 3.66952 3.70556 3.72738 3.78649 Alpha virt. eigenvalues -- 3.81147 3.83187 3.92838 3.94315 3.97158 Alpha virt. eigenvalues -- 3.98485 4.00691 4.03771 4.12736 4.14556 Alpha virt. eigenvalues -- 4.16778 4.20844 4.27707 4.28873 4.30009 Alpha virt. eigenvalues -- 4.36161 4.37349 4.43589 4.44945 4.49076 Alpha virt. eigenvalues -- 4.55680 4.63002 4.66022 4.68039 4.71797 Alpha virt. eigenvalues -- 4.80053 4.80484 4.86817 4.93965 4.98665 Alpha virt. eigenvalues -- 5.00990 5.06838 5.10752 5.16266 5.24844 Alpha virt. eigenvalues -- 5.25825 5.33655 5.36856 5.49673 5.63846 Alpha virt. eigenvalues -- 5.64927 5.74209 5.80242 5.88353 6.10476 Alpha virt. eigenvalues -- 6.16818 6.23145 6.28624 6.32178 6.35477 Alpha virt. eigenvalues -- 6.37226 6.40243 6.49868 6.55712 6.73117 Alpha virt. eigenvalues -- 6.75662 6.79424 6.80663 6.81847 6.82383 Alpha virt. eigenvalues -- 6.84847 6.98491 7.01491 7.06442 7.11376 Alpha virt. eigenvalues -- 7.19518 7.30871 7.37415 7.48270 7.70221 Alpha virt. eigenvalues -- 7.99107 14.43836 14.89817 16.24404 17.95852 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18599 -19.13011 -10.31979 -10.18995 -1.11924 1 1 C 1S 0.00027 0.00034 0.97743 -0.00093 -0.11353 2 2S 0.00199 0.00313 0.01538 0.00132 0.24073 3 3S -0.00016 0.00187 0.05606 0.00096 0.06356 4 4S 0.01287 -0.00435 0.02274 0.01292 0.13742 5 5S 0.00178 -0.00709 -0.01523 0.00771 -0.02147 6 6PX -0.00008 -0.00011 0.00082 -0.00011 0.04389 7 6PY 0.00003 0.00045 0.00026 -0.00016 0.03539 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00576 -0.00012 0.00132 -0.00179 0.04205 10 7PY -0.00244 0.00452 0.01088 -0.00304 0.02094 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX -0.00439 -0.00581 -0.02638 -0.00958 -0.05805 13 8PY -0.00085 -0.01028 -0.03665 -0.00333 -0.05959 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00105 0.00046 0.00299 -0.00078 0.00830 16 9PY 0.00020 0.00058 0.00119 0.00023 0.00253 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 -0.00028 -0.00022 -0.00257 0.00003 -0.01100 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00045 -0.00047 -0.00126 0.00023 -0.00210 22 10D-2 -0.00046 -0.00009 -0.00069 0.00023 -0.00636 23 11D 0 -0.00060 0.00158 0.00261 0.00127 -0.01661 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00066 0.00210 0.00028 -0.00235 0.00174 27 11D-2 -0.00035 -0.00022 -0.00427 -0.00140 -0.01000 28 12D 0 -0.00117 0.00141 0.00260 -0.00020 0.00176 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00473 0.00596 0.01047 0.00051 0.01371 32 12D-2 0.00419 0.00398 0.01226 0.00196 0.02700 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 -0.00027 -0.00006 -0.00018 -0.00028 -0.00150 35 13F-1 0.00011 0.00010 -0.00088 -0.00024 -0.00071 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 -0.00014 -0.00025 0.00094 -0.00072 0.00409 39 13F-3 -0.00018 0.00066 -0.00171 0.00055 -0.00780 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00025 0.00037 0.00197 0.00045 0.00237 42 14F-1 -0.00063 0.00072 0.00261 -0.00190 0.00360 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00091 -0.00152 -0.00675 -0.00435 -0.00711 46 14F-3 0.00244 0.00343 0.00610 0.00529 -0.00136 47 2 O 1S 0.00003 0.97320 0.00019 0.00021 -0.10243 48 2S 0.00046 -0.00944 0.00291 0.00127 0.22962 49 3S -0.00002 0.05157 0.00123 0.00004 0.06766 50 4S 0.00126 0.00918 0.00216 0.00228 0.12112 51 5S 0.00430 0.00711 0.01564 0.00100 0.03085 52 6PX -0.00001 0.00029 0.00012 -0.00001 0.01506 53 6PY 0.00004 -0.00155 -0.00075 -0.00001 -0.05608 54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7PX 0.00015 0.00003 -0.00062 0.00007 0.01716 56 7PY -0.00040 0.00015 0.00289 -0.00044 -0.06367 57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 8PX 0.00157 0.00050 -0.00094 -0.00168 0.00425 59 8PY -0.00018 0.00534 0.01986 -0.00098 0.00083 60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9PX -0.00051 0.00004 -0.00109 -0.00055 -0.00591 62 9PY -0.00092 -0.00054 -0.00121 -0.00096 -0.00217 63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 10D 0 -0.00005 -0.00024 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0.27598 140 2S 0.43655 141 3S 0.01620 142 4S 0.00191 143 5PX 0.00118 144 5PY 0.00332 145 5PZ 0.00492 146 6PX 0.01152 147 6PY 0.00999 148 6PZ 0.00444 149 7PX 0.00115 150 7PY 0.00266 151 7PZ 0.00359 152 8D 0 0.00084 153 8D+1 0.00059 154 8D-1 0.00057 155 8D+2 0.00031 156 8D-2 0.00045 157 9D 0 0.00043 158 9D+1 0.00026 159 9D-1 -0.00215 160 9D+2 0.00084 161 9D-2 0.00111 162 5 H 1S 0.27939 163 2S 0.44229 164 3S 0.00448 165 4S -0.00499 166 5PX 0.00609 167 5PY 0.00213 168 5PZ 0.00119 169 6PX 0.00951 170 6PY 0.00628 171 6PZ 0.00913 172 7PX 0.00348 173 7PY -0.00470 174 7PZ 0.00158 175 8D 0 0.00017 176 8D+1 0.00069 177 8D-1 0.00017 178 8D+2 0.00093 179 8D-2 0.00073 180 9D 0 -0.00044 181 9D+1 0.00062 182 9D-1 0.00037 183 9D+2 0.00118 184 9D-2 -0.00073 185 6 H 1S 0.27598 186 2S 0.43655 187 3S 0.01620 188 4S 0.00191 189 5PX 0.00118 190 5PY 0.00332 191 5PZ 0.00492 192 6PX 0.01152 193 6PY 0.00999 194 6PZ 0.00444 195 7PX 0.00115 196 7PY 0.00266 197 7PZ 0.00359 198 8D 0 0.00084 199 8D+1 0.00059 200 8D-1 0.00057 201 8D+2 0.00031 202 8D-2 0.00045 203 9D 0 0.00043 204 9D+1 0.00026 205 9D-1 -0.00215 206 9D+2 0.00084 207 9D-2 0.00111 208 7 O 1S 1.95633 209 2S 0.96942 210 3S 0.25335 211 4S 0.61219 212 5S 0.07912 213 6PX 0.37314 214 6PY 0.45376 215 6PZ 0.48733 216 7PX 0.61406 217 7PY 0.70279 218 7PZ 0.76106 219 8PX 0.20108 220 8PY 0.29428 221 8PZ 0.46053 222 9PX 0.00762 223 9PY 0.01477 224 9PZ 0.02489 225 10D 0 0.00051 226 10D+1 0.00015 227 10D-1 0.00026 228 10D+2 0.00047 229 10D-2 0.00149 230 11D 0 0.00272 231 11D+1 0.00297 232 11D-1 0.00219 233 11D+2 0.00660 234 11D-2 0.01153 235 12D 0 -0.00370 236 12D+1 0.00529 237 12D-1 0.00236 238 12D+2 0.00842 239 12D-2 0.00309 240 13F 0 0.00019 241 13F+1 0.00033 242 13F-1 0.00015 243 13F+2 0.00008 244 13F-2 0.00005 245 13F+3 0.00024 246 13F-3 0.00028 247 14F 0 0.00027 248 14F+1 -0.00022 249 14F-1 -0.00001 250 14F+2 0.00004 251 14F-2 0.00083 252 14F+3 0.00211 253 14F-3 -0.00062 254 8 H 1S 0.25597 255 2S 0.42603 256 3S 0.01115 257 4S 0.00104 258 5PX 0.00778 259 5PY 0.00899 260 5PZ 0.00406 261 6PX 0.02505 262 6PY 0.01145 263 6PZ 0.02648 264 7PX 0.00349 265 7PY -0.00245 266 7PZ 0.01321 267 8D 0 0.00064 268 8D+1 0.00120 269 8D-1 0.00154 270 8D+2 0.00257 271 8D-2 0.00228 272 9D 0 0.00128 273 9D+1 0.00426 274 9D-1 0.00405 275 9D+2 0.00863 276 9D-2 -0.00011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984378 0.315740 0.029506 0.001068 -0.022937 0.001068 2 O 0.315740 8.411582 -0.047611 -0.006369 0.004977 -0.006369 3 C 0.029506 -0.047611 5.268532 0.404158 0.398842 0.404158 4 H 0.001068 -0.006369 0.404158 0.386009 -0.003008 0.000642 5 H -0.022937 0.004977 0.398842 -0.003008 0.385958 -0.003008 6 H 0.001068 -0.006369 0.404158 0.000642 -0.003008 0.386009 7 O 0.185748 -0.069488 -0.050405 -0.004270 -0.002337 -0.004270 8 H 0.070542 -0.020755 0.000721 -0.001595 0.001084 -0.001595 7 8 1 C 0.185748 0.070542 2 O -0.069488 -0.020755 3 C -0.050405 0.000721 4 H -0.004270 -0.001595 5 H -0.002337 0.001084 6 H -0.004270 -0.001595 7 O 8.102202 0.156676 8 H 0.156676 0.613510 Mulliken atomic charges: 1 1 C 0.434889 2 O -0.581707 3 C -0.407900 4 H 0.223366 5 H 0.240430 6 H 0.223366 7 O -0.313855 8 H 0.181411 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.434889 2 O -0.581707 3 C 0.279262 7 O -0.132445 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 253.9336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3194 Y= -1.9728 Z= 0.0000 Tot= 1.9985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1624 YY= -27.8753 ZZ= -23.3229 XY= 3.9064 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6244 YY= -4.0884 ZZ= 0.4640 XY= 3.9064 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.0179 YYY= -5.5495 ZZZ= 0.0000 XYY= 1.1798 XXY= 4.5168 XXZ= 0.0000 XZZ= 0.9724 YZZ= -0.2498 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -122.0008 YYYY= -147.7016 ZZZZ= -28.3509 XXXY= -4.3721 XXXZ= 0.0000 YYYX= -9.2541 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -49.5005 XXZZ= -30.5275 YYZZ= -26.1168 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.7902 N-N= 1.211754184242D+02 E-N=-7.799639546698D+02 KE= 2.277993392966D+02 Symmetry A' KE= 2.174172887772D+02 Symmetry A" KE= 1.038205051937D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.185993 29.021731 2 O -19.130108 29.021683 3 O -10.319792 15.921640 4 O -10.189951 15.916433 5 O -1.119237 2.544408 6 O -1.030367 2.894468 7 O -0.768097 1.508351 8 O -0.622747 1.906915 9 O -0.504292 2.203545 10 O -0.490648 1.902974 11 O -0.480786 1.380875 12 O -0.420043 1.223526 13 O -0.408670 2.226273 14 O -0.402107 1.448917 15 O -0.338372 2.361233 16 O -0.294017 2.416698 17 V -0.015224 0.301364 18 V -0.011446 1.805871 19 V 0.006603 0.247260 20 V 0.023995 0.309503 21 V 0.024047 0.133499 22 V 0.044251 0.195316 23 V 0.057490 0.208412 24 V 0.064439 0.172652 25 V 0.068419 0.417794 26 V 0.082291 0.261579 27 V 0.083448 0.204468 28 V 0.085423 0.326676 29 V 0.109845 0.405010 30 V 0.114479 0.394946 31 V 0.116422 0.450525 32 V 0.124194 0.417494 33 V 0.146993 0.319955 34 V 0.151431 0.391913 35 V 0.170961 0.687884 36 V 0.182660 0.284485 37 V 0.188971 0.500016 38 V 0.195808 0.564208 39 V 0.204577 0.427213 40 V 0.209808 0.833901 41 V 0.230012 0.999552 42 V 0.237491 0.681450 43 V 0.255803 0.484147 44 V 0.265795 0.627955 45 V 0.274044 0.471936 46 V 0.283174 0.595454 47 V 0.284430 0.724312 48 V 0.303669 1.131053 49 V 0.308766 0.477992 50 V 0.317164 0.655734 51 V 0.318289 0.601337 52 V 0.319665 0.828540 53 V 0.340828 0.832242 54 V 0.345462 0.550950 55 V 0.358612 0.627236 56 V 0.362036 1.263833 57 V 0.368992 1.505035 58 V 0.378964 1.074491 59 V 0.405863 0.628219 60 V 0.412158 0.781390 61 V 0.428079 0.907204 62 V 0.428104 0.942180 63 V 0.437586 0.631057 64 V 0.463859 0.966547 65 V 0.507909 0.978552 66 V 0.521793 1.612333 67 V 0.527533 0.882108 68 V 0.558710 1.312759 69 V 0.575231 1.079429 70 V 0.580811 0.910112 71 V 0.610468 1.403661 72 V 0.621848 1.130132 73 V 0.651320 1.039338 74 V 0.663994 1.315210 75 V 0.668908 0.973685 76 V 0.670016 1.242831 77 V 0.689704 1.239244 78 V 0.699163 1.185625 79 V 0.724591 1.156743 80 V 0.733116 1.407602 81 V 0.742919 1.374502 82 V 0.743779 1.160779 83 V 0.763685 1.266450 84 V 0.767242 1.015032 85 V 0.782019 1.144082 86 V 0.790018 1.400415 87 V 0.809628 1.504508 88 V 0.829795 1.185338 89 V 0.831519 1.364075 90 V 0.853374 1.287093 91 V 0.856388 1.359619 92 V 0.865016 1.345661 93 V 0.872721 1.608059 94 V 0.883407 1.419985 95 V 0.896725 1.372357 96 V 0.907732 1.568040 97 V 0.947520 1.412747 98 V 0.960135 1.543592 99 V 0.983911 1.262675 100 V 0.990001 1.376099 101 V 1.007132 1.321510 102 V 1.037710 1.497265 103 V 1.045244 1.598693 104 V 1.053592 1.382603 105 V 1.065160 1.291226 106 V 1.065958 1.450006 107 V 1.076620 1.582449 108 V 1.111780 1.447898 109 V 1.142164 1.872826 110 V 1.145622 1.718679 111 V 1.149830 1.421430 112 V 1.185789 1.648663 113 V 1.235564 1.722407 114 V 1.253304 1.739658 115 V 1.268803 1.783961 116 V 1.273918 1.909179 117 V 1.283889 1.717432 118 V 1.309133 1.895527 119 V 1.327514 1.918261 120 V 1.339846 1.772585 121 V 1.366279 2.013137 122 V 1.385644 2.163737 123 V 1.418153 1.992289 124 V 1.442588 2.042820 125 V 1.455230 2.064781 126 V 1.459567 2.242909 127 V 1.463869 1.887253 128 V 1.478032 2.377543 129 V 1.500649 2.016111 130 V 1.547163 2.091064 131 V 1.560734 2.362012 132 V 1.571841 2.350965 133 V 1.586172 2.171514 134 V 1.606865 2.444148 135 V 1.619011 2.412825 136 V 1.672213 2.566322 137 V 1.684577 2.497674 138 V 1.708178 2.558606 139 V 1.729670 2.551552 140 V 1.817280 2.876542 141 V 1.849040 2.427231 142 V 1.868713 2.423648 143 V 1.903260 2.441050 144 V 1.917620 2.876721 145 V 1.961469 2.549758 146 V 1.980490 2.843355 147 V 1.986445 2.539329 148 V 2.024857 2.693917 149 V 2.028122 2.701705 150 V 2.065586 2.710641 151 V 2.083308 2.950676 152 V 2.141832 3.099880 153 V 2.166205 3.008008 154 V 2.176203 3.256951 155 V 2.185295 3.080959 156 V 2.242088 3.232492 157 V 2.283244 2.951000 158 V 2.307143 3.103767 159 V 2.320468 3.134278 160 V 2.337397 2.956627 161 V 2.404573 3.539980 162 V 2.444450 3.992311 163 V 2.457043 3.357771 164 V 2.478684 3.588441 165 V 2.502175 3.210229 166 V 2.538440 3.519128 167 V 2.564113 3.576674 168 V 2.619864 3.793614 169 V 2.639016 3.476596 170 V 2.689603 3.509147 171 V 2.697505 3.835136 172 V 2.709203 3.521217 173 V 2.737357 3.927283 174 V 2.838565 4.284814 175 V 2.879285 4.516433 176 V 2.925209 4.248912 177 V 2.943129 4.636411 178 V 3.046573 4.252483 179 V 3.055246 4.723475 180 V 3.083895 4.948743 181 V 3.131524 4.664193 182 V 3.208716 4.730425 183 V 3.246109 4.230297 184 V 3.274788 4.641305 185 V 3.285698 4.268016 186 V 3.289678 4.649062 187 V 3.336400 4.466828 188 V 3.369652 5.079864 189 V 3.441619 5.133653 190 V 3.487495 5.052138 191 V 3.495516 5.122878 192 V 3.544226 5.061899 193 V 3.581385 5.008850 194 V 3.594969 5.136190 195 V 3.616102 5.119269 196 V 3.641630 5.689632 197 V 3.650851 5.157197 198 V 3.669522 5.350622 199 V 3.705562 5.329100 200 V 3.727380 5.336613 201 V 3.786488 4.925433 202 V 3.811467 4.936234 203 V 3.831868 4.957305 204 V 3.928380 6.072779 205 V 3.943150 5.089455 206 V 3.971581 5.722030 207 V 3.984855 5.229888 208 V 4.006907 6.004213 209 V 4.037706 5.637137 210 V 4.127360 5.046464 211 V 4.145564 5.412463 212 V 4.167776 5.894377 213 V 4.208436 5.856144 214 V 4.277069 5.995232 215 V 4.288729 6.170212 216 V 4.300093 6.073424 217 V 4.361607 5.614467 218 V 4.373487 6.873647 219 V 4.435886 5.887644 220 V 4.449448 5.814965 221 V 4.490760 6.735088 222 V 4.556801 6.361302 223 V 4.630023 6.531635 224 V 4.660222 6.977665 225 V 4.680390 5.962568 226 V 4.717968 6.631411 227 V 4.800528 5.731479 228 V 4.804837 6.007766 229 V 4.868172 6.988329 230 V 4.939648 6.690906 231 V 4.986647 6.083094 232 V 5.009903 6.452098 233 V 5.068382 6.371808 234 V 5.107517 7.581625 235 V 5.162663 6.728171 236 V 5.248439 7.990806 237 V 5.258251 6.240672 238 V 5.336555 6.347073 239 V 5.368562 7.135677 240 V 5.496733 7.585827 241 V 5.638457 7.303382 242 V 5.649267 8.192371 243 V 5.742089 7.087802 244 V 5.802417 7.430919 245 V 5.883534 8.860805 246 V 6.104765 8.459321 247 V 6.168179 7.546710 248 V 6.231453 7.642668 249 V 6.286244 7.650256 250 V 6.321783 7.700657 251 V 6.354770 7.864231 252 V 6.372256 7.870187 253 V 6.402427 7.935206 254 V 6.498679 8.263242 255 V 6.557118 8.089872 256 V 6.731166 8.428750 257 V 6.756616 9.138104 258 V 6.794238 9.454204 259 V 6.806629 9.110718 260 V 6.818471 8.915880 261 V 6.823825 9.240231 262 V 6.848466 9.797561 263 V 6.984909 9.849416 264 V 7.014907 10.189754 265 V 7.064420 10.086910 266 V 7.113756 10.182394 267 V 7.195181 9.944653 268 V 7.308713 10.585088 269 V 7.374150 10.388816 270 V 7.482695 10.257534 271 V 7.702209 10.375068 272 V 7.991070 11.454124 273 V 14.438357 39.566267 274 V 14.898166 38.987897 275 V 16.244044 40.339069 276 V 17.958520 44.748296 Total kinetic energy from orbitals= 2.277993392966D+02 1\1\GINC-CND29\SP\RB3LYP TD-FC\Aug-CC-pVTZ\C2H4O2\POBMABEJ\18-Jan-2012 \0\\#b3lyp TD=(singlets,nstates=3)/aug-cc-pVTZ SCRF=(IEFPCM,solvent=cy clohexane) SCF(maxCyc=200,conver=8) 5D 7F gfinput pop=full guess=read geom=checkpoint\\Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+G*\\0, 1\C,0,1.2532633373,-0.5917392687,0.\O,0,0.201289349,-0.0016928969,0.\C ,0,2.6159959648,0.0355027435,0.\H,0,3.1729937252,-0.2916663505,-0.8778 514995\H,0,2.5232756508,1.116388766,0.\H,0,3.1729937252,-0.2916663505, 0.8778514995\O,0,1.3243058086,-1.9444762712,0.\H,0,0.4161234387,-2.283 3853713,0.\\Version=IA64L-G09RevB.01\State=1-A'\HF=-229.1887724\RMSD=1 .033e-09\PG=CS [SG(C2H2O2),X(H2)]\\@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 49 minutes 3.0 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 20:09:37 2012.