Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556917/Gau-19377.inp" -scrdir="/scratch/webmo-13362/556917/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19378. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wat er) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ---------------------------------- C6H10O cyclohexanone enol in water ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 4 A7 3 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 O 2 B13 3 A12 4 D11 0 H 14 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.50565 B2 1.34044 B3 1.51108 B4 1.53713 B5 1.53637 B6 1.09876 B7 1.09631 B8 1.09906 B9 1.09671 B10 1.09891 B11 1.10227 B12 1.09067 B13 1.37649 B14 0.97243 B15 1.10037 B16 1.0979 A1 124.20892 A2 122.87879 A3 112.01969 A4 111.71996 A5 109.28657 A6 109.75604 A7 109.32056 A8 110.06246 A9 109.76119 A10 110.0423 A11 119.37793 A12 124.22253 A13 108.67545 A14 108.98717 A15 108.76748 D1 1.11951 D2 14.49979 D3 14.08801 D4 76.18515 D5 -167.02315 D6 75.57892 D7 -167.33228 D8 136.74085 D9 -107.67799 D10 -178.82129 D11 -178.50458 D12 2.04268 D13 -108.28723 D14 136.70528 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.505646 3 6 0 1.108535 0.000000 2.259257 4 6 0 2.500255 0.024794 1.671162 5 6 0 2.489929 0.405602 0.181989 6 6 0 1.384366 -0.347421 -0.568565 7 1 0 1.555123 -1.428601 -0.472807 8 1 0 1.413781 -0.115923 -1.639755 9 1 0 2.317412 1.486634 0.084287 10 1 0 3.469041 0.197821 -0.266268 11 1 0 3.127931 0.731499 2.231689 12 1 0 2.981457 -0.958769 1.797815 13 1 0 1.016795 -0.019551 3.345889 14 8 0 -1.280092 0.007467 2.011643 15 1 0 -1.231095 0.045389 2.982096 16 1 0 -0.326488 0.987946 -0.358011 17 1 0 -0.756608 -0.712860 -0.353227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505646 0.000000 3 C 2.516564 1.340440 0.000000 4 C 3.007436 2.505851 1.511078 0.000000 5 C 2.529304 2.848916 2.527411 1.537126 0.000000 6 C 1.536371 2.517841 2.862406 2.529848 1.533833 7 H 2.163990 2.893714 3.115207 2.757215 2.160305 8 H 2.168182 3.450473 3.912661 3.487464 2.179182 9 H 2.754557 3.098506 2.898614 2.165313 1.099063 10 H 3.484864 3.900391 3.462571 2.173044 1.096707 11 H 3.911455 3.293354 2.147978 1.098908 2.171296 12 H 3.611158 3.145423 2.154067 1.102267 2.171175 13 H 3.497032 2.102558 1.090673 2.237707 3.515842 14 O 2.384407 1.376490 2.401438 3.795689 4.209418 15 H 3.226539 1.922904 2.449168 3.954990 4.670800 16 H 1.100365 2.134443 3.144109 3.610496 2.926248 17 H 1.097904 2.129796 3.288161 3.905054 3.475257 6 7 8 9 10 6 C 0.000000 7 H 1.098762 0.000000 8 H 1.096314 1.762064 0.000000 9 H 2.158830 3.064316 2.521321 0.000000 10 H 2.175900 2.520116 2.491786 1.763569 0.000000 11 H 3.470664 3.801849 4.317930 2.416300 2.577005 12 H 2.919624 2.722296 3.871032 3.058943 2.415756 13 H 3.945322 4.105808 5.002353 3.820766 4.371320 14 O 3.725957 4.034009 4.539260 4.341045 5.270614 15 H 4.427430 4.676753 5.327561 4.802748 5.715451 16 H 2.180495 3.064855 2.426918 2.726632 3.877983 17 H 2.182587 2.422950 2.592697 3.805101 4.323541 11 12 13 14 15 11 H 0.000000 12 H 1.751202 0.000000 13 H 2.502481 2.671809 0.000000 14 O 4.472505 4.374944 2.656432 0.000000 15 H 4.476043 4.489594 2.278063 0.972429 0.000000 16 H 4.324965 4.402248 4.066735 2.736048 3.586508 17 H 4.884425 4.319790 4.160420 2.526958 3.453181 16 17 16 H 0.000000 17 H 1.754357 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365861 -1.283658 0.081135 2 6 0 1.026503 0.067299 0.007403 3 6 0 0.361446 1.227252 -0.087399 4 6 0 -1.147320 1.308586 -0.106557 5 6 0 -1.801166 -0.006620 0.346738 6 6 0 -1.118241 -1.212913 -0.309855 7 1 0 -1.202043 -1.124809 -1.401868 8 1 0 -1.620577 -2.145725 -0.028031 9 1 0 -1.716633 -0.097246 1.438791 10 1 0 -2.872026 0.004562 0.110304 11 1 0 -1.483189 2.132725 0.538102 12 1 0 -1.498907 1.566420 -1.118931 13 1 0 0.921137 2.160901 -0.155321 14 8 0 2.398155 -0.036825 0.056930 15 1 0 2.778990 0.857844 0.044672 16 1 0 0.476852 -1.681270 1.101130 17 1 0 0.908657 -1.978473 -0.573081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5325177 2.3288601 1.6399136 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.7570807933 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.365861 -1.283658 0.081135 2 C 2 1.9255 1.100 1.026503 0.067299 0.007403 3 C 3 1.9255 1.100 0.361446 1.227252 -0.087399 4 C 4 1.9255 1.100 -1.147320 1.308586 -0.106557 5 C 5 1.9255 1.100 -1.801166 -0.006620 0.346738 6 C 6 1.9255 1.100 -1.118241 -1.212913 -0.309855 7 H 7 1.4430 1.100 -1.202043 -1.124809 -1.401868 8 H 8 1.4430 1.100 -1.620577 -2.145725 -0.028031 9 H 9 1.4430 1.100 -1.716633 -0.097246 1.438791 10 H 10 1.4430 1.100 -2.872026 0.004562 0.110304 11 H 11 1.4430 1.100 -1.483189 2.132725 0.538102 12 H 12 1.4430 1.100 -1.498907 1.566420 -1.118931 13 H 13 1.4430 1.100 0.921137 2.160901 -0.155321 14 O 14 1.7500 1.100 2.398155 -0.036825 0.056930 15 H 15 1.4430 1.100 2.778990 0.857844 0.044672 16 H 16 1.4430 1.100 0.476852 -1.681270 1.101130 17 H 17 1.4430 1.100 0.908657 -1.978473 -0.573081 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.07D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5116908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 938. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 1292 290. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 938. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1160 92. Error on total polarization charges = 0.00748 SCF Done: E(RB3LYP) = -309.872156890 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0097 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16844 -10.23445 -10.18414 -10.18086 -10.17921 Alpha occ. eigenvalues -- -10.17676 -10.16603 -1.04473 -0.82222 -0.73848 Alpha occ. eigenvalues -- -0.72623 -0.62238 -0.60193 -0.54245 -0.49489 Alpha occ. eigenvalues -- -0.45836 -0.44105 -0.42422 -0.39948 -0.39174 Alpha occ. eigenvalues -- -0.38226 -0.35558 -0.34594 -0.32308 -0.31967 Alpha occ. eigenvalues -- -0.30935 -0.20984 Alpha virt. eigenvalues -- 0.04622 0.08888 0.09489 0.13155 0.13628 Alpha virt. eigenvalues -- 0.15559 0.17214 0.17358 0.17848 0.19853 Alpha virt. eigenvalues -- 0.20499 0.21451 0.24127 0.25503 0.26918 Alpha virt. eigenvalues -- 0.29543 0.35295 0.45277 0.51875 0.53591 Alpha virt. eigenvalues -- 0.54243 0.56949 0.57287 0.60981 0.62263 Alpha virt. eigenvalues -- 0.64394 0.65285 0.66898 0.67397 0.70125 Alpha virt. eigenvalues -- 0.72508 0.75260 0.79769 0.82278 0.82989 Alpha virt. eigenvalues -- 0.85686 0.86384 0.87799 0.89671 0.90578 Alpha virt. eigenvalues -- 0.94106 0.94704 0.95943 0.96475 0.97925 Alpha virt. eigenvalues -- 0.99535 1.00701 1.06363 1.12131 1.16943 Alpha virt. eigenvalues -- 1.22932 1.31271 1.37770 1.42312 1.48478 Alpha virt. eigenvalues -- 1.49483 1.55257 1.63775 1.65691 1.73389 Alpha virt. eigenvalues -- 1.73747 1.77693 1.82703 1.85762 1.87222 Alpha virt. eigenvalues -- 1.89485 1.92219 1.93487 1.96970 1.99314 Alpha virt. eigenvalues -- 1.99814 2.03824 2.14799 2.17591 2.21438 Alpha virt. eigenvalues -- 2.24910 2.34912 2.37158 2.38056 2.39893 Alpha virt. eigenvalues -- 2.41569 2.46707 2.50197 2.53330 2.57505 Alpha virt. eigenvalues -- 2.60152 2.68653 2.71903 2.83254 2.99625 Alpha virt. eigenvalues -- 3.10362 3.90780 4.12444 4.21470 4.26828 Alpha virt. eigenvalues -- 4.44679 4.49724 4.64541 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16844 -10.23445 -10.18414 -10.18086 -10.17921 1 1 C 1S 0.00001 0.00235 0.99285 0.00007 -0.02099 2 2S 0.00011 -0.00018 0.05054 0.00010 -0.00142 3 2PX 0.00006 -0.00008 0.00002 0.00002 0.00009 4 2PY -0.00002 -0.00017 0.00015 0.00001 0.00001 5 2PZ 0.00003 0.00003 0.00003 0.00003 0.00004 6 3S -0.00008 0.00482 -0.02216 -0.00036 0.00614 7 3PX -0.00005 -0.00045 0.00033 0.00038 -0.00228 8 3PY -0.00023 0.00251 -0.00237 -0.00019 0.00042 9 3PZ -0.00025 -0.00017 0.00026 -0.00001 -0.00066 10 4XX -0.00001 -0.00037 -0.00896 0.00001 -0.00020 11 4YY -0.00007 -0.00028 -0.00898 0.00000 0.00004 12 4ZZ 0.00002 -0.00015 -0.00879 0.00002 0.00005 13 4XY -0.00001 -0.00025 -0.00002 0.00006 -0.00000 14 4XZ 0.00001 0.00002 -0.00006 -0.00001 -0.00009 15 4YZ 0.00000 -0.00001 0.00003 0.00002 -0.00002 16 2 C 1S -0.00003 0.99289 -0.00263 -0.00005 0.00006 17 2S 0.00021 0.04882 -0.00043 -0.00008 -0.00010 18 2PX 0.00042 0.00092 0.00004 0.00001 0.00004 19 2PY -0.00006 -0.00023 0.00020 -0.00008 0.00006 20 2PZ 0.00001 0.00006 0.00000 0.00001 0.00003 21 3S -0.00115 -0.01458 0.00533 -0.00049 -0.00095 22 3PX -0.00315 0.00646 -0.00276 0.00042 -0.00063 23 3PY 0.00063 -0.00066 -0.00405 0.00029 0.00038 24 3PZ -0.00007 0.00018 0.00012 -0.00002 -0.00017 25 4XX 0.00001 -0.00838 -0.00024 -0.00003 -0.00004 26 4YY 0.00000 -0.00897 -0.00043 0.00007 -0.00002 27 4ZZ -0.00005 -0.00939 -0.00015 -0.00005 -0.00005 28 4XY -0.00006 -0.00020 -0.00009 0.00002 0.00002 29 4XZ 0.00000 0.00005 -0.00001 -0.00001 0.00004 30 4YZ -0.00001 -0.00004 0.00002 -0.00002 -0.00001 31 3 C 1S 0.00002 0.00574 -0.00016 0.00793 -0.00012 32 2S 0.00017 -0.00048 -0.00014 0.00008 -0.00007 33 2PX -0.00008 -0.00008 -0.00005 0.00018 0.00007 34 2PY 0.00002 0.00035 0.00004 0.00002 0.00007 35 2PZ -0.00000 -0.00003 -0.00001 -0.00001 0.00005 36 3S -0.00179 0.00801 0.00048 0.00573 -0.00033 37 3PX 0.00109 -0.00102 0.00155 -0.00334 0.00012 38 3PY 0.00096 -0.00446 0.00012 -0.00051 -0.00002 39 3PZ -0.00007 0.00034 0.00004 0.00005 0.00001 40 4XX -0.00007 -0.00038 0.00011 -0.00051 -0.00001 41 4YY -0.00004 -0.00023 0.00004 -0.00019 -0.00001 42 4ZZ 0.00004 -0.00028 -0.00006 -0.00027 -0.00006 43 4XY 0.00001 0.00006 -0.00006 0.00006 -0.00005 44 4XZ -0.00000 -0.00001 0.00002 -0.00001 -0.00000 45 4YZ 0.00001 0.00000 -0.00001 -0.00000 0.00001 46 4 C 1S -0.00001 0.00001 -0.00002 0.99273 -0.00050 47 2S -0.00009 0.00008 0.00009 0.05025 -0.00035 48 2PX 0.00007 -0.00016 0.00003 0.00010 0.00002 49 2PY -0.00001 0.00002 0.00000 -0.00007 0.00014 50 2PZ 0.00000 0.00000 -0.00003 -0.00003 0.00009 51 3S 0.00115 -0.00242 0.00012 -0.02092 0.00130 52 3PX 0.00041 -0.00060 0.00025 -0.00131 -0.00004 53 3PY -0.00022 0.00086 0.00053 0.00147 -0.00071 54 3PZ 0.00005 -0.00021 -0.00001 -0.00022 -0.00054 55 4XX 0.00004 0.00003 0.00005 -0.00894 -0.00012 56 4YY -0.00001 0.00002 -0.00004 -0.00892 -0.00003 57 4ZZ 0.00001 -0.00004 0.00003 -0.00877 -0.00012 58 4XY -0.00001 0.00001 0.00004 -0.00000 -0.00003 59 4XZ -0.00000 0.00001 -0.00001 0.00001 -0.00003 60 4YZ -0.00000 0.00001 0.00002 0.00008 0.00002 61 5 C 1S 0.00001 -0.00007 -0.00026 0.02493 0.04339 62 2S 0.00006 -0.00017 -0.00034 0.00100 0.00202 63 2PX 0.00004 -0.00005 -0.00016 -0.00004 0.00003 64 2PY -0.00003 0.00003 0.00010 -0.00001 0.00002 65 2PZ -0.00000 -0.00001 -0.00001 0.00004 0.00004 66 3S -0.00029 0.00128 0.00103 0.00427 0.00358 67 3PX -0.00019 0.00044 0.00089 0.00101 0.00076 68 3PY -0.00006 0.00015 -0.00009 0.00209 -0.00201 69 3PZ -0.00005 0.00000 0.00009 -0.00052 -0.00074 70 4XX 0.00003 -0.00007 -0.00003 -0.00041 -0.00053 71 4YY 0.00001 0.00001 -0.00010 -0.00058 -0.00069 72 4ZZ 0.00003 -0.00006 -0.00010 -0.00035 -0.00052 73 4XY -0.00001 0.00002 -0.00002 -0.00007 0.00007 74 4XZ 0.00000 -0.00001 0.00002 0.00006 0.00008 75 4YZ 0.00000 -0.00001 0.00001 0.00008 -0.00011 76 6 C 1S 0.00003 -0.00004 0.02077 -0.00073 0.99190 77 2S 0.00012 -0.00012 0.00080 -0.00036 0.05020 78 2PX 0.00002 -0.00014 -0.00001 0.00000 0.00014 79 2PY 0.00004 -0.00012 -0.00003 -0.00020 0.00014 80 2PZ -0.00000 0.00004 -0.00004 0.00001 0.00002 81 3S -0.00045 -0.00112 0.00439 0.00105 -0.02004 82 3PX -0.00029 0.00006 0.00233 0.00033 -0.00119 83 3PY -0.00027 0.00048 -0.00011 0.00087 -0.00131 84 3PZ 0.00014 -0.00067 0.00045 -0.00013 -0.00066 85 4XX 0.00001 0.00001 -0.00055 -0.00010 -0.00895 86 4YY 0.00004 0.00001 -0.00037 -0.00004 -0.00885 87 4ZZ 0.00006 -0.00006 -0.00030 -0.00010 -0.00882 88 4XY -0.00002 0.00004 0.00004 0.00002 0.00006 89 4XZ 0.00000 0.00001 -0.00009 -0.00002 -0.00002 90 4YZ -0.00001 -0.00002 -0.00001 -0.00001 -0.00010 91 7 H 1S 0.00004 -0.00008 -0.00022 -0.00014 0.00013 92 2S 0.00013 -0.00020 0.00012 -0.00017 0.00293 93 8 H 1S -0.00001 0.00009 -0.00013 0.00000 0.00001 94 2S -0.00017 0.00061 -0.00010 0.00055 0.00250 95 9 H 1S 0.00002 -0.00008 -0.00014 -0.00022 -0.00016 96 2S 0.00007 -0.00013 -0.00016 0.00012 0.00012 97 10 H 1S -0.00001 -0.00001 -0.00000 -0.00013 -0.00015 98 2S -0.00006 0.00003 0.00056 -0.00006 -0.00008 99 11 H 1S -0.00003 0.00006 -0.00002 0.00007 -0.00002 100 2S 0.00000 0.00001 -0.00013 0.00263 0.00049 101 12 H 1S -0.00004 0.00008 0.00003 0.00012 -0.00009 102 2S 0.00002 -0.00008 -0.00001 0.00288 -0.00052 103 13 H 1S -0.00009 0.00007 -0.00010 -0.00007 0.00001 104 2S -0.00027 0.00118 -0.00028 0.00031 0.00007 105 14 O 1S 0.99271 0.00007 -0.00005 -0.00001 -0.00005 106 2S 0.02571 0.00074 -0.00029 -0.00005 -0.00023 107 2PX -0.00039 0.00004 0.00008 0.00003 0.00004 108 2PY 0.00091 -0.00002 0.00001 -0.00001 0.00003 109 2PZ -0.00004 -0.00000 -0.00000 0.00000 -0.00002 110 3S 0.01342 -0.00357 0.00115 0.00007 0.00127 111 3PX -0.00109 0.00217 -0.00050 -0.00018 -0.00047 112 3PY -0.00017 -0.00005 0.00026 0.00004 -0.00016 113 3PZ -0.00004 0.00009 0.00000 -0.00001 0.00007 114 4XX -0.00813 -0.00066 -0.00006 0.00001 -0.00010 115 4YY -0.00823 0.00048 -0.00008 -0.00002 -0.00018 116 4ZZ -0.00817 0.00066 -0.00026 -0.00005 -0.00017 117 4XY 0.00002 0.00003 -0.00002 -0.00002 0.00002 118 4XZ 0.00000 -0.00005 0.00000 0.00000 -0.00001 119 4YZ 0.00000 0.00001 -0.00002 -0.00000 -0.00001 120 15 H 1S 0.00042 0.00011 -0.00004 -0.00004 0.00001 121 2S -0.00105 -0.00017 0.00025 0.00019 0.00005 122 16 H 1S 0.00005 -0.00022 0.00015 0.00004 -0.00023 123 2S 0.00014 0.00039 0.00293 0.00000 0.00002 124 17 H 1S 0.00007 -0.00012 0.00011 0.00000 -0.00018 125 2S -0.00018 0.00039 0.00269 -0.00010 -0.00020 6 7 8 9 10 O O O O O Eigenvalues -- -10.17676 -10.16603 -1.04473 -0.82222 -0.73848 1 1 C 1S 0.00105 0.00013 -0.01480 -0.09102 -0.12353 2 2S -0.00026 -0.00001 0.02670 0.17116 0.23884 3 2PX 0.00012 -0.00001 0.01426 -0.02638 -0.01129 4 2PY -0.00007 -0.00007 0.01488 0.03591 -0.00327 5 2PZ -0.00009 0.00000 -0.00060 -0.00758 -0.00739 6 3S 0.00080 -0.00098 0.00748 0.13299 0.20699 7 3PX -0.00014 0.00049 0.01515 -0.00748 0.00115 8 3PY 0.00028 -0.00035 0.00112 0.00415 -0.00503 9 3PZ 0.00054 0.00011 -0.00060 -0.00045 -0.00010 10 4XX -0.00003 0.00004 0.00182 0.00151 0.00098 11 4YY -0.00009 0.00005 0.00247 0.00103 -0.00357 12 4ZZ -0.00013 -0.00002 -0.00067 -0.00270 0.00006 13 4XY -0.00003 0.00003 0.00375 -0.00074 -0.00086 14 4XZ 0.00000 -0.00001 -0.00035 0.00107 0.00030 15 4YZ 0.00004 -0.00000 -0.00009 -0.00053 0.00027 16 2 C 1S 0.00000 -0.00630 -0.07984 -0.07470 -0.01741 17 2S -0.00010 -0.00097 0.15030 0.14762 0.03519 18 2PX 0.00006 0.00020 0.11327 -0.08296 0.00361 19 2PY 0.00001 -0.00036 -0.00168 0.00140 -0.12546 20 2PZ -0.00006 0.00003 0.00394 -0.00276 0.00669 21 3S 0.00065 0.00709 0.03845 0.09206 0.02624 22 3PX -0.00101 -0.00262 -0.04064 -0.01754 0.00305 23 3PY 0.00088 0.00240 0.00131 -0.00350 -0.01960 24 3PZ 0.00001 -0.00022 -0.00110 0.00017 0.00097 25 4XX -0.00013 -0.00024 0.01889 -0.00605 -0.00079 26 4YY 0.00000 -0.00034 -0.01063 0.00601 0.00346 27 4ZZ -0.00008 -0.00014 -0.01290 -0.00767 -0.00202 28 4XY -0.00002 0.00003 -0.00063 -0.00045 0.00722 29 4XZ -0.00002 -0.00000 0.00127 0.00004 -0.00030 30 4YZ 0.00001 0.00002 -0.00018 -0.00098 -0.00018 31 3 C 1S -0.00034 0.99274 -0.01716 -0.08346 0.08631 32 2S -0.00007 0.04967 0.03336 0.15715 -0.16493 33 2PX 0.00009 -0.00006 0.01827 -0.02345 0.04671 34 2PY 0.00002 -0.00020 -0.01743 -0.04610 -0.01591 35 2PZ -0.00003 0.00001 0.00170 0.00363 0.00021 36 3S -0.00166 -0.01685 -0.00528 0.10483 -0.12301 37 3PX -0.00014 0.00087 0.03025 -0.00207 0.00011 38 3PY 0.00072 0.00293 0.00691 0.00184 -0.00938 39 3PZ -0.00003 -0.00024 0.00015 -0.00028 -0.00019 40 4XX 0.00003 -0.00930 0.00190 0.00267 -0.00738 41 4YY 0.00003 -0.00914 0.00164 0.00235 0.00267 42 4ZZ -0.00002 -0.00954 -0.00176 -0.00892 0.00876 43 4XY 0.00004 -0.00015 -0.00390 -0.00016 -0.00106 44 4XZ -0.00003 0.00002 0.00040 0.00002 0.00003 45 4YZ -0.00005 -0.00004 -0.00043 -0.00098 0.00068 46 4 C 1S -0.02518 -0.00820 -0.00249 -0.08773 0.11960 47 2S -0.00159 -0.00065 0.00303 0.16477 -0.22948 48 2PX 0.00006 -0.00021 0.00361 0.01916 -0.02226 49 2PY 0.00004 0.00007 -0.00145 -0.03778 -0.00180 50 2PZ -0.00005 -0.00005 0.00019 0.00782 -0.00494 51 3S 0.00603 0.00438 0.02466 0.12719 -0.20284 52 3PX -0.00090 0.00190 0.01148 0.00216 -0.00552 53 3PY -0.00234 -0.00117 -0.00026 -0.00755 -0.00363 54 3PZ 0.00083 0.00030 0.00085 -0.00029 0.00139 55 4XX 0.00002 -0.00039 0.00080 0.00138 -0.00118 56 4YY -0.00009 -0.00005 -0.00031 0.00177 0.00246 57 4ZZ 0.00008 -0.00001 -0.00021 -0.00288 0.00128 58 4XY -0.00015 -0.00006 -0.00023 -0.00003 0.00070 59 4XZ 0.00007 0.00000 0.00000 -0.00019 -0.00021 60 4YZ 0.00008 -0.00001 -0.00003 -0.00123 -0.00044 61 5 C 1S 0.99181 0.00014 -0.00114 -0.09300 0.03880 62 2S 0.05019 -0.00001 0.00317 0.17331 -0.07380 63 2PX 0.00017 -0.00011 0.00203 0.03861 -0.00061 64 2PY -0.00002 -0.00006 -0.00036 -0.00092 -0.08014 65 2PZ -0.00003 -0.00002 -0.00011 -0.02058 0.00079 66 3S -0.02049 -0.00118 -0.00114 0.13278 -0.06389 67 3PX -0.00168 0.00007 -0.00474 0.00882 -0.00001 68 3PY -0.00021 -0.00014 0.00148 -0.00078 -0.01823 69 3PZ 0.00082 0.00040 -0.00354 -0.00077 -0.00132 70 4XX -0.00880 0.00005 0.00035 0.00049 0.00049 71 4YY -0.00896 0.00000 0.00005 0.00140 -0.00056 72 4ZZ -0.00882 -0.00001 0.00020 -0.00187 0.00107 73 4XY -0.00002 -0.00000 -0.00010 -0.00024 -0.00754 74 4XZ 0.00008 0.00002 -0.00004 -0.00190 -0.00046 75 4YZ -0.00001 -0.00002 0.00004 0.00036 0.00511 76 6 C 1S -0.04357 0.00008 -0.00234 -0.09515 -0.07756 77 2S -0.00237 -0.00009 0.00522 0.17799 0.14874 78 2PX 0.00003 -0.00001 0.00351 0.02185 0.05921 79 2PY 0.00000 -0.00001 0.00185 0.03341 -0.03273 80 2PZ -0.00005 0.00001 0.00037 0.01911 0.00468 81 3S 0.00542 0.00089 0.00905 0.13379 0.12722 82 3PX -0.00123 0.00019 0.00080 0.00302 0.01200 83 3PY 0.00172 0.00011 -0.00685 0.00755 -0.00976 84 3PZ 0.00087 0.00007 0.00621 0.00024 -0.00068 85 4XX 0.00019 0.00001 0.00063 0.00123 0.00501 86 4YY 0.00015 -0.00003 0.00011 0.00079 -0.00517 87 4ZZ 0.00026 -0.00003 0.00017 -0.00197 -0.00109 88 4XY 0.00011 -0.00002 -0.00017 -0.00035 0.00239 89 4XZ 0.00007 0.00001 0.00027 0.00061 0.00312 90 4YZ -0.00012 0.00000 -0.00002 0.00169 -0.00248 91 7 H 1S -0.00016 -0.00005 0.00156 0.04843 0.04372 92 2S -0.00012 -0.00004 0.00248 0.00502 0.00799 93 8 H 1S -0.00016 -0.00002 -0.00017 0.04342 0.04961 94 2S -0.00033 -0.00004 -0.00445 0.00637 0.01033 95 9 H 1S 0.00013 -0.00004 0.00117 0.04724 -0.02105 96 2S 0.00293 -0.00004 0.00213 0.00477 -0.00287 97 10 H 1S 0.00003 0.00006 -0.00012 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0.004334 -0.000136 14 O -0.062854 0.281022 -0.056161 0.003936 -0.000150 0.002313 15 H 0.007355 -0.026191 -0.003345 0.000031 0.000041 -0.000288 16 H 0.356680 -0.031544 -0.002209 0.000925 -0.005357 -0.028464 17 H 0.359634 -0.034645 0.002647 -0.000068 0.005415 -0.031789 7 8 9 10 11 12 1 C -0.038335 -0.031799 -0.002477 0.004802 -0.000191 0.001273 2 C -0.003260 0.004131 -0.000213 0.000581 0.001401 -0.004925 3 C 0.000675 0.000306 -0.000651 0.004375 -0.034879 -0.036005 4 C -0.003904 0.004736 -0.040738 -0.032188 0.370409 0.361208 5 C -0.042567 -0.033181 0.378090 0.368673 -0.033791 -0.031371 6 C 0.377100 0.371021 -0.045539 -0.034208 0.005940 -0.006648 7 H 0.600319 -0.036143 0.005955 -0.003562 0.000042 0.003472 8 H -0.036143 0.596587 -0.003721 -0.003220 -0.000136 -0.000179 9 H 0.005955 -0.003721 0.606061 -0.035911 -0.006412 0.005756 10 H -0.003562 -0.003220 -0.035911 0.602238 -0.001232 -0.004603 11 H 0.000042 -0.000136 -0.006412 -0.001232 0.605981 -0.043489 12 H 0.003472 -0.000179 0.005756 -0.004603 -0.043489 0.614385 13 H -0.000055 0.000008 -0.000031 -0.000130 -0.003592 0.001208 14 O -0.000015 -0.000050 -0.000050 0.000001 -0.000027 -0.000030 15 H -0.000002 0.000005 -0.000001 -0.000001 -0.000014 0.000000 16 H 0.005214 -0.004909 0.002952 -0.000160 0.000096 -0.000067 17 H -0.005307 -0.001619 0.000112 -0.000118 -0.000010 0.000117 13 14 15 16 17 1 C 0.006474 -0.062854 0.007355 0.356680 0.359634 2 C -0.040422 0.281022 -0.026191 -0.031544 -0.034645 3 C 0.350040 -0.056161 -0.003345 -0.002209 0.002647 4 C -0.045750 0.003936 0.000031 0.000925 -0.000068 5 C 0.004334 -0.000150 0.000041 -0.005357 0.005415 6 C -0.000136 0.002313 -0.000288 -0.028464 -0.031789 7 H -0.000055 -0.000015 -0.000002 0.005214 -0.005307 8 H 0.000008 -0.000050 0.000005 -0.004909 -0.001619 9 H -0.000031 -0.000050 -0.000001 0.002952 0.000112 10 H -0.000130 0.000001 -0.000001 -0.000160 -0.000118 11 H -0.003592 -0.000027 -0.000014 0.000096 -0.000010 12 H 0.001208 -0.000030 0.000000 -0.000067 0.000117 13 H 0.608172 -0.007522 0.007899 -0.000188 -0.000160 14 O -0.007522 8.255747 0.238613 0.002029 0.002403 15 H 0.007899 0.238613 0.354158 -0.000277 -0.000130 16 H -0.000188 0.002029 -0.000277 0.586181 -0.037656 17 H -0.000160 0.002403 -0.000130 -0.037656 0.587921 Mulliken charges: 1 1 C -0.324854 2 C 0.357219 3 C -0.230576 4 C -0.287955 5 C -0.268536 6 C -0.267910 7 H 0.140372 8 H 0.138164 9 H 0.136817 10 H 0.134663 11 H 0.139902 12 H 0.139897 13 H 0.119849 14 O -0.659206 15 H 0.422145 16 H 0.156754 17 H 0.153252 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014848 2 C 0.357219 3 C -0.110727 4 C -0.008155 5 C 0.002945 6 C 0.010626 14 O -0.237061 Electronic spatial extent (au): = 772.0210 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4067 Y= 1.0266 Z= 0.0032 Tot= 1.1042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1299 YY= -40.4136 ZZ= -43.9797 XY= 4.5970 XZ= -0.0365 YZ= -0.0865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0445 YY= 1.7608 ZZ= -1.8053 XY= 4.5970 XZ= -0.0365 YZ= -0.0865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.7944 YYY= 1.9653 ZZZ= 0.5779 XYY= 8.2015 XXY= 14.5320 XXZ= -0.6192 XZZ= 2.0731 YZZ= -1.5212 YYZ= 0.4254 XYZ= 0.3870 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -540.9354 YYYY= -339.8584 ZZZZ= -81.6934 XXXY= 44.3975 XXXZ= 1.6049 YYYX= 7.7013 YYYZ= 0.2480 ZZZX= 1.3482 ZZZY= -0.5677 XXYY= -139.4818 XXZZ= -110.8394 YYZZ= -72.2418 XXYZ= 0.7484 YYXZ= -1.5523 ZZXY= -1.1275 N-N= 3.077570807933D+02 E-N=-1.335705804012D+03 KE= 3.068952682256D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168440 29.026559 2 O -10.234451 15.884769 3 O -10.184140 15.884454 4 O -10.180861 15.885285 5 O -10.179205 15.885145 6 O -10.176758 15.885553 7 O -10.166032 15.880022 8 O -1.044733 2.543838 9 O -0.822217 1.396029 10 O -0.738484 1.418686 11 O -0.726232 1.644327 12 O -0.622379 1.413989 13 O -0.601926 1.553447 14 O -0.542454 1.564016 15 O -0.494891 1.078850 16 O -0.458363 1.112508 17 O -0.441046 1.448136 18 O -0.424217 1.020963 19 O -0.399480 1.449178 20 O -0.391742 1.265771 21 O -0.382261 1.285628 22 O -0.355578 1.841977 23 O -0.345936 1.624917 24 O -0.323080 1.164345 25 O -0.319666 1.406720 26 O -0.309354 1.387840 27 O -0.209841 1.494682 28 V 0.046216 1.473351 29 V 0.088878 1.259684 30 V 0.094891 1.016477 31 V 0.131555 0.887132 32 V 0.136282 0.949721 33 V 0.155587 1.202172 34 V 0.172143 0.991497 35 V 0.173585 1.167497 36 V 0.178482 1.185857 37 V 0.198535 1.142475 38 V 0.204986 1.154491 39 V 0.214511 1.707231 40 V 0.241271 1.644265 41 V 0.255033 1.526336 42 V 0.269180 1.581195 43 V 0.295433 2.194086 44 V 0.352945 1.634977 45 V 0.452769 1.594417 46 V 0.518749 1.845238 47 V 0.535910 1.790741 48 V 0.542430 1.953720 49 V 0.569491 1.783253 50 V 0.572874 1.904375 51 V 0.609813 2.489490 52 V 0.622631 2.267983 53 V 0.643938 2.208770 54 V 0.652854 2.302404 55 V 0.668979 2.504560 56 V 0.673973 2.458782 57 V 0.701254 2.219820 58 V 0.725076 2.604243 59 V 0.752598 2.557169 60 V 0.797693 2.478975 61 V 0.822781 2.415791 62 V 0.829890 2.870804 63 V 0.856857 2.679190 64 V 0.863835 2.608116 65 V 0.877994 2.613176 66 V 0.896714 2.529520 67 V 0.905778 2.527264 68 V 0.941064 2.616637 69 V 0.947036 2.623172 70 V 0.959431 2.694734 71 V 0.964750 2.746172 72 V 0.979252 2.853047 73 V 0.995345 2.525659 74 V 1.007006 2.652486 75 V 1.063631 2.289408 76 V 1.121312 2.421912 77 V 1.169427 2.408176 78 V 1.229316 2.435208 79 V 1.312711 2.877133 80 V 1.377696 2.494362 81 V 1.423122 2.550501 82 V 1.484779 2.569144 83 V 1.494831 2.579069 84 V 1.552569 2.855105 85 V 1.637750 2.756777 86 V 1.656909 2.766300 87 V 1.733889 2.868762 88 V 1.737469 2.901751 89 V 1.776930 3.119254 90 V 1.827033 3.043216 91 V 1.857622 3.038007 92 V 1.872217 3.240927 93 V 1.894855 3.230245 94 V 1.922185 3.217495 95 V 1.934874 3.268353 96 V 1.969704 3.255748 97 V 1.993144 3.267667 98 V 1.998144 3.351861 99 V 2.038236 3.423573 100 V 2.147992 3.598450 101 V 2.175908 3.515374 102 V 2.214380 3.611265 103 V 2.249103 3.594130 104 V 2.349123 3.715833 105 V 2.371577 3.739932 106 V 2.380557 3.737712 107 V 2.398929 3.853925 108 V 2.415692 3.787499 109 V 2.467069 3.805926 110 V 2.501974 4.022043 111 V 2.533300 3.935989 112 V 2.575052 4.060404 113 V 2.601516 4.153082 114 V 2.686532 4.289178 115 V 2.719030 4.298416 116 V 2.832541 4.731119 117 V 2.996247 4.844209 118 V 3.103616 4.827114 119 V 3.907799 10.706609 120 V 4.124441 10.164656 121 V 4.214702 10.295315 122 V 4.268279 10.374248 123 V 4.446785 10.370419 124 V 4.497242 10.472660 125 V 4.645407 10.381649 Total kinetic energy from orbitals= 3.068952682256D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556917/Gau-19378.EIn" output file "/scratch/webmo-13362/556917/Gau-19378.EOu" message file "/scratch/webmo-13362/556917/Gau-19378.EMs" fchk file "/scratch/webmo-13362/556917/Gau-19378.EFC" mat. el file "/scratch/webmo-13362/556917/Gau-19378.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556917/Gau-19378.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 48 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 48 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 48 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 117 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 117 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 117 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 144 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 17 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 34 to matrix element file. Write BOND TYPES from file 0 offset 0 length 34 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 17 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 17 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 68 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 17 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 17 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 17 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 17 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 17 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 17 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 17 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 51 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 51 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 7875 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 7875 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 7875 length 7875 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 7875 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 15625 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 23625 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 125 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 15625 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 7875 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 7875 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 7875 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 7875 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H10O cyclohexanone enol in water NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18410 2 C 1 s Val( 2s) 1.04573 -0.15644 3 C 1 s Ryd( 3s) 0.00060 1.46704 4 C 1 s Ryd( 4s) 0.00004 4.33527 5 C 1 px Val( 2p) 1.08495 -0.05011 6 C 1 px Ryd( 3p) 0.00344 0.70056 7 C 1 py Val( 2p) 1.12600 -0.05972 8 C 1 py Ryd( 3p) 0.00174 0.63592 9 C 1 pz Val( 2p) 1.23984 -0.08049 10 C 1 pz Ryd( 3p) 0.00207 0.81556 11 C 1 dxy Ryd( 3d) 0.00085 2.15232 12 C 1 dxz Ryd( 3d) 0.00068 1.99650 13 C 1 dyz Ryd( 3d) 0.00098 2.05646 14 C 1 dx2y2 Ryd( 3d) 0.00058 2.21140 15 C 1 dz2 Ryd( 3d) 0.00108 2.14565 16 C 2 s Cor( 1s) 2.00000 -10.23441 17 C 2 s Val( 2s) 0.84708 -0.07022 18 C 2 s Ryd( 3s) 0.00148 1.05867 19 C 2 s Ryd( 4s) 0.00013 4.15672 20 C 2 px Val( 2p) 0.74136 0.01873 21 C 2 px Ryd( 3p) 0.00684 0.88942 22 C 2 py Val( 2p) 1.07281 0.00665 23 C 2 py Ryd( 3p) 0.00384 0.88429 24 C 2 pz Val( 2p) 0.98890 -0.09708 25 C 2 pz Ryd( 3p) 0.00188 0.66008 26 C 2 dxy Ryd( 3d) 0.00133 2.44525 27 C 2 dxz Ryd( 3d) 0.00170 1.98143 28 C 2 dyz Ryd( 3d) 0.00090 1.98352 29 C 2 dx2y2 Ryd( 3d) 0.00173 2.43586 30 C 2 dz2 Ryd( 3d) 0.00060 2.27854 31 C 3 s Cor( 1s) 2.00000 -10.16601 32 C 3 s Val( 2s) 0.96805 -0.08580 33 C 3 s Ryd( 3s) 0.00079 1.07941 34 C 3 s Ryd( 4s) 0.00007 4.21893 35 C 3 px Val( 2p) 1.07529 -0.00293 36 C 3 px Ryd( 3p) 0.00431 0.89421 37 C 3 py Val( 2p) 1.16267 -0.01427 38 C 3 py Ryd( 3p) 0.00243 0.89590 39 C 3 pz Val( 2p) 1.13311 -0.09272 40 C 3 pz Ryd( 3p) 0.00245 0.64341 41 C 3 dxy Ryd( 3d) 0.00118 2.36643 42 C 3 dxz Ryd( 3d) 0.00033 1.93248 43 C 3 dyz Ryd( 3d) 0.00073 1.90506 44 C 3 dx2y2 Ryd( 3d) 0.00064 2.33284 45 C 3 dz2 Ryd( 3d) 0.00082 2.20704 46 C 4 s Cor( 1s) 1.99999 -10.18082 47 C 4 s Val( 2s) 1.04036 -0.14923 48 C 4 s Ryd( 3s) 0.00057 1.41962 49 C 4 s Ryd( 4s) 0.00004 4.34260 50 C 4 px Val( 2p) 1.06188 -0.03665 51 C 4 px Ryd( 3p) 0.00155 0.62953 52 C 4 py Val( 2p) 1.13737 -0.05408 53 C 4 py Ryd( 3p) 0.00305 0.70986 54 C 4 pz Val( 2p) 1.22701 -0.07128 55 C 4 pz Ryd( 3p) 0.00189 0.79888 56 C 4 dxy Ryd( 3d) 0.00050 2.10169 57 C 4 dxz Ryd( 3d) 0.00080 1.97450 58 C 4 dyz Ryd( 3d) 0.00103 2.11704 59 C 4 dx2y2 Ryd( 3d) 0.00087 2.24793 60 C 4 dz2 Ryd( 3d) 0.00101 2.13564 61 C 5 s Cor( 1s) 1.99999 -10.17672 62 C 5 s Val( 2s) 1.03974 -0.15258 63 C 5 s Ryd( 3s) 0.00055 1.44153 64 C 5 s Ryd( 4s) 0.00004 4.29934 65 C 5 px Val( 2p) 1.18949 -0.06308 66 C 5 px Ryd( 3p) 0.00371 0.81735 67 C 5 py Val( 2p) 1.02503 -0.03347 68 C 5 py Ryd( 3p) 0.00131 0.63145 69 C 5 pz Val( 2p) 1.19454 -0.06421 70 C 5 pz Ryd( 3p) 0.00198 0.74506 71 C 5 dxy Ryd( 3d) 0.00056 2.10893 72 C 5 dxz Ryd( 3d) 0.00035 1.96088 73 C 5 dyz Ryd( 3d) 0.00048 2.04188 74 C 5 dx2y2 Ryd( 3d) 0.00113 2.16686 75 C 5 dz2 Ryd( 3d) 0.00155 2.20982 76 C 6 s Cor( 1s) 1.99999 -10.17916 77 C 6 s Val( 2s) 1.03965 -0.15415 78 C 6 s Ryd( 3s) 0.00057 1.43979 79 C 6 s Ryd( 4s) 0.00004 4.30221 80 C 6 px Val( 2p) 1.05073 -0.04129 81 C 6 px Ryd( 3p) 0.00165 0.65698 82 C 6 py Val( 2p) 1.15655 -0.05828 83 C 6 py Ryd( 3p) 0.00334 0.78087 84 C 6 pz Val( 2p) 1.20068 -0.06693 85 C 6 pz Ryd( 3p) 0.00221 0.75694 86 C 6 dxy Ryd( 3d) 0.00086 2.11350 87 C 6 dxz Ryd( 3d) 0.00036 1.98020 88 C 6 dyz Ryd( 3d) 0.00048 2.02505 89 C 6 dx2y2 Ryd( 3d) 0.00081 2.17302 90 C 6 dz2 Ryd( 3d) 0.00155 2.21031 91 H 7 s Val( 1s) 0.76615 0.10802 92 H 7 s Ryd( 2s) 0.00164 0.67850 93 H 8 s Val( 1s) 0.75530 0.11688 94 H 8 s Ryd( 2s) 0.00118 0.65840 95 H 9 s Val( 1s) 0.76809 0.10801 96 H 9 s Ryd( 2s) 0.00175 0.68005 97 H 10 s Val( 1s) 0.75723 0.11674 98 H 10 s Ryd( 2s) 0.00123 0.66043 99 H 11 s Val( 1s) 0.75482 0.11230 100 H 11 s Ryd( 2s) 0.00131 0.66667 101 H 12 s Val( 1s) 0.76331 0.10552 102 H 12 s Ryd( 2s) 0.00179 0.67931 103 H 13 s Val( 1s) 0.77022 0.10730 104 H 13 s Ryd( 2s) 0.00119 0.63030 105 O 14 s Cor( 1s) 2.00000 -19.16839 106 O 14 s Val( 2s) 1.66955 -0.72826 107 O 14 s Ryd( 3s) 0.00049 1.98991 108 O 14 s Ryd( 4s) 0.00004 3.55324 109 O 14 px Val( 2p) 1.49225 -0.28906 110 O 14 px Ryd( 3p) 0.00168 1.12213 111 O 14 py Val( 2p) 1.66926 -0.30528 112 O 14 py Ryd( 3p) 0.00122 1.28552 113 O 14 pz Val( 2p) 1.87937 -0.30408 114 O 14 pz Ryd( 3p) 0.00141 0.97462 115 O 14 dxy Ryd( 3d) 0.00171 2.15092 116 O 14 dxz Ryd( 3d) 0.00092 1.94869 117 O 14 dyz Ryd( 3d) 0.00126 1.75070 118 O 14 dx2y2 Ryd( 3d) 0.00282 2.46106 119 O 14 dz2 Ryd( 3d) 0.00172 2.15951 120 H 15 s Val( 1s) 0.49958 0.15437 121 H 15 s Ryd( 2s) 0.00166 0.66525 122 H 16 s Val( 1s) 0.75113 0.10364 123 H 16 s Ryd( 2s) 0.00182 0.67651 124 H 17 s Val( 1s) 0.74518 0.10907 125 H 17 s Ryd( 2s) 0.00184 0.66656 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.50858 1.99999 4.49652 0.01206 6.50858 C 2 0.32943 2.00000 3.65015 0.02042 5.67057 C 3 -0.35287 2.00000 4.33913 0.01374 6.35287 C 4 -0.47791 1.99999 4.46662 0.01130 6.47791 C 5 -0.46045 1.99999 4.44880 0.01166 6.46045 C 6 -0.45948 1.99999 4.44761 0.01188 6.45948 H 7 0.23220 0.00000 0.76615 0.00164 0.76780 H 8 0.24352 0.00000 0.75530 0.00118 0.75648 H 9 0.23016 0.00000 0.76809 0.00175 0.76984 H 10 0.24155 0.00000 0.75723 0.00123 0.75845 H 11 0.24387 0.00000 0.75482 0.00131 0.75613 H 12 0.23490 0.00000 0.76331 0.00179 0.76510 H 13 0.22859 0.00000 0.77022 0.00119 0.77141 O 14 -0.72371 2.00000 6.71043 0.01327 8.72371 H 15 0.49876 0.00000 0.49958 0.00166 0.50124 H 16 0.24705 0.00000 0.75113 0.00182 0.75295 H 17 0.25298 0.00000 0.74518 0.00184 0.74702 ==================================================================== * Total * 0.00000 13.99997 39.89029 0.10975 54.00000 Natural Population --------------------------------------------------------- Core 13.99997 ( 99.9998% of 14) Valence 39.89029 ( 99.7257% of 40) Natural Minimal Basis 53.89025 ( 99.7968% of 54) Natural Rydberg Basis 0.10975 ( 0.2032% of 54) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.45)3p( 0.01) C 2 [core]2s( 0.85)2p( 2.80)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.97)2p( 3.37)3p( 0.01) C 4 [core]2s( 1.04)2p( 3.43)3p( 0.01) C 5 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 6 [core]2s( 1.04)2p( 3.41)3p( 0.01) H 7 1s( 0.77) H 8 1s( 0.76) H 9 1s( 0.77) H 10 1s( 0.76) H 11 1s( 0.75) H 12 1s( 0.76) H 13 1s( 0.77) O 14 [core]2s( 1.67)2p( 5.04)3d( 0.01) H 15 1s( 0.50) H 16 1s( 0.75) H 17 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 52.78763 1.21237 7 18 0 2 1 1 2 2 1.88 53.49968 0.50032 7 18 0 2 0 1 3 2 1.52 53.49968 0.50032 7 18 0 2 0 1 4 2 1.88 53.49968 0.50032 7 18 0 2 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99997 (100.000% of 14) Valence Lewis 39.49971 ( 98.749% of 40) ================== ============================= Total Lewis 53.49968 ( 99.073% of 54) ----------------------------------------------------- Valence non-Lewis 0.43227 ( 0.800% of 54) Rydberg non-Lewis 0.06806 ( 0.126% of 54) ================== ============================= Total non-Lewis 0.50032 ( 0.927% of 54) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) O 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98071) LP ( 1) O 14 s( 45.02%)p 1.22( 54.91%)d 0.00( 0.07%) 0.0000 0.6710 0.0057 -0.0001 0.4309 -0.0028 -0.6019 0.0072 0.0333 -0.0004 0.0232 -0.0009 0.0015 0.0083 0.0084 9. (1.88192) LP ( 2) O 14 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 -0.0005 0.0007 0.0003 -0.0345 0.0005 0.0300 -0.0003 0.9984 -0.0091 -0.0015 -0.0201 0.0255 -0.0001 -0.0024 10. (1.97524) BD ( 1) C 1- C 2 ( 50.38%) 0.7098* C 1 s( 26.79%)p 2.73( 73.15%)d 0.00( 0.06%) 0.0000 0.5175 -0.0083 -0.0016 0.3709 0.0216 0.7693 0.0018 -0.0417 0.0015 0.0170 -0.0009 -0.0021 -0.0136 -0.0124 ( 49.62%) 0.7044* C 2 s( 33.70%)p 1.97( 66.25%)d 0.00( 0.05%) 0.0000 0.5803 0.0139 0.0003 -0.3496 0.0269 -0.7332 0.0037 0.0438 0.0016 0.0129 -0.0009 -0.0021 -0.0151 -0.0117 11. (1.98050) BD ( 1) C 1- C 6 ( 50.75%) 0.7124* C 1 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.05%) 0.0000 0.5263 -0.0088 -0.0022 -0.8217 -0.0032 0.0308 -0.0201 -0.2141 -0.0068 -0.0045 0.0095 -0.0017 0.0159 -0.0094 ( 49.25%) 0.7018* C 6 s( 26.58%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5155 -0.0075 -0.0021 0.8270 0.0085 -0.0426 -0.0251 0.2171 -0.0007 0.0000 0.0106 0.0005 0.0184 -0.0093 12. (1.97168) BD ( 1) C 1- H 16 ( 62.45%) 0.7903* C 1 s( 22.53%)p 3.44( 77.39%)d 0.00( 0.08%) 0.0000 0.4745 0.0078 0.0016 0.0790 0.0048 -0.3126 -0.0112 0.8184 -0.0103 -0.0014 0.0061 -0.0145 -0.0023 0.0241 ( 37.55%) 0.6128* H 16 s(100.00%) 1.0000 0.0035 13. (1.97456) BD ( 1) C 1- H 17 ( 62.69%) 0.7918* C 1 s( 22.97%)p 3.35( 76.95%)d 0.00( 0.08%) 0.0000 0.4792 0.0055 0.0017 0.4241 -0.0065 -0.5551 -0.0030 -0.5303 0.0152 -0.0147 -0.0166 0.0178 -0.0020 0.0013 ( 37.31%) 0.6108* H 17 s(100.00%) 1.0000 0.0031 14. (1.98669) BD ( 1) C 2- C 3 ( 50.32%) 0.7093* C 2 s( 41.77%)p 1.39( 58.18%)d 0.00( 0.05%) 0.0000 0.6463 -0.0006 -0.0017 -0.3494 0.0092 0.6749 0.0162 -0.0620 -0.0002 -0.0154 0.0013 -0.0026 -0.0123 -0.0113 ( 49.68%) 0.7049* C 3 s( 37.70%)p 1.65( 62.22%)d 0.00( 0.08%) 0.0000 0.6139 -0.0121 -0.0027 0.3975 0.0324 -0.6787 -0.0113 0.0481 0.0007 -0.0195 0.0016 -0.0030 -0.0113 -0.0168 15. (1.96026) BD ( 2) C 2- C 3 ( 45.97%) 0.6780* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0024 -0.0016 0.0008 -0.0282 -0.0014 0.0747 -0.0030 0.9960 -0.0252 -0.0019 -0.0169 0.0253 -0.0018 -0.0036 ( 54.03%) 0.7351* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0068 0.0018 -0.0004 -0.0104 0.0015 0.0707 -0.0011 0.9968 -0.0218 0.0011 0.0117 -0.0249 0.0017 0.0035 16. (1.99400) BD ( 1) C 2- O 14 ( 32.25%) 0.5679* C 2 s( 24.36%)p 3.10( 75.45%)d 0.01( 0.19%) 0.0000 0.4930 -0.0240 0.0035 0.8669 0.0426 -0.0211 -0.0102 0.0250 0.0011 -0.0040 0.0028 -0.0004 0.0371 -0.0216 ( 67.75%) 0.8231* O 14 s( 34.30%)p 1.91( 65.56%)d 0.00( 0.14%) 0.0000 0.5857 0.0005 -0.0022 -0.8058 -0.0029 0.0737 -0.0032 -0.0298 -0.0001 -0.0161 0.0026 -0.0010 0.0242 -0.0229 17. (1.97662) BD ( 1) C 3- C 4 ( 49.87%) 0.7062* C 3 s( 33.56%)p 1.98( 66.39%)d 0.00( 0.05%) 0.0000 0.5793 -0.0032 -0.0004 -0.8128 -0.0044 0.0463 0.0280 -0.0157 -0.0030 0.0013 0.0003 -0.0008 0.0165 -0.0155 ( 50.13%) 0.7080* C 4 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.06%) 0.0000 0.5218 -0.0112 -0.0012 0.8510 0.0127 -0.0472 0.0212 0.0090 -0.0028 -0.0035 0.0008 -0.0003 0.0198 -0.0123 18. (1.97670) BD ( 1) C 3- H 13 ( 61.45%) 0.7839* C 3 s( 28.66%)p 2.49( 71.26%)d 0.00( 0.08%) 0.0000 0.5352 0.0124 0.0030 0.4242 -0.0128 0.7280 0.0016 -0.0509 -0.0002 0.0208 -0.0014 -0.0030 -0.0087 -0.0166 ( 38.55%) 0.6209* H 13 s(100.00%) 1.0000 0.0021 19. (1.98432) BD ( 1) C 4- C 5 ( 50.31%) 0.7093* C 4 s( 27.37%)p 2.65( 72.59%)d 0.00( 0.05%) 0.0000 0.5231 -0.0060 -0.0020 -0.3635 -0.0197 -0.7286 0.0079 0.2498 0.0079 0.0120 -0.0042 -0.0101 -0.0114 -0.0088 ( 49.69%) 0.7049* C 5 s( 26.86%)p 2.72( 73.09%)d 0.00( 0.05%) 0.0000 0.5182 -0.0077 -0.0022 0.3594 -0.0166 0.7333 0.0190 -0.2516 0.0012 0.0150 -0.0064 -0.0102 -0.0091 -0.0083 20. (1.97719) BD ( 1) C 4- H 11 ( 62.26%) 0.7891* C 4 s( 22.90%)p 3.36( 77.01%)d 0.00( 0.08%) 0.0000 0.4786 0.0054 0.0014 -0.2623 -0.0018 0.6535 -0.0040 0.5235 -0.0140 -0.0107 -0.0084 0.0227 -0.0119 0.0008 ( 37.74%) 0.6143* H 11 s(100.00%) 1.0000 0.0023 21. (1.97495) BD ( 1) C 4- H 12 ( 61.99%) 0.7873* C 4 s( 22.48%)p 3.44( 77.43%)d 0.00( 0.09%) 0.0000 0.4741 0.0086 0.0013 -0.2710 -0.0027 0.1965 0.0103 -0.8137 0.0095 -0.0034 0.0139 -0.0106 0.0011 0.0232 ( 38.01%) 0.6165* H 12 s(100.00%) 1.0000 0.0039 22. (1.98587) BD ( 1) C 5- C 6 ( 49.85%) 0.7061* C 5 s( 26.98%)p 2.71( 72.97%)d 0.00( 0.05%) 0.0000 0.5193 -0.0062 -0.0022 0.3713 -0.0191 -0.6751 -0.0178 -0.3680 -0.0028 -0.0140 -0.0086 0.0130 -0.0070 -0.0049 ( 50.15%) 0.7082* C 6 s( 27.20%)p 2.68( 72.75%)d 0.00( 0.05%) 0.0000 0.5215 -0.0060 -0.0022 -0.3874 -0.0247 0.6640 -0.0081 0.3686 0.0035 -0.0123 -0.0065 0.0141 -0.0090 -0.0048 23. (1.98231) BD ( 1) C 5- H 9 ( 61.70%) 0.7855* C 5 s( 22.63%)p 3.42( 77.28%)d 0.00( 0.09%) 0.0000 0.4756 0.0091 0.0020 0.0706 -0.0211 -0.0712 0.0010 0.8731 -0.0031 -0.0007 0.0055 -0.0043 0.0000 0.0289 ( 38.30%) 0.6189* H 9 s(100.00%) 1.0000 0.0029 24. (1.98246) BD ( 1) C 5- H 10 ( 62.13%) 0.7883* C 5 s( 23.49%)p 3.25( 76.42%)d 0.00( 0.09%) 0.0000 0.4847 0.0023 0.0017 -0.8522 0.0088 0.0092 -0.0021 -0.1938 0.0159 -0.0007 0.0114 -0.0001 0.0239 -0.0123 ( 37.87%) 0.6154* H 10 s(100.00%) 1.0000 0.0017 25. (1.98237) BD ( 1) C 6- H 7 ( 61.79%) 0.7861* C 6 s( 22.67%)p 3.41( 77.24%)d 0.00( 0.09%) 0.0000 0.4761 0.0088 0.0019 -0.0638 -0.0098 0.0734 -0.0183 -0.8732 0.0040 -0.0005 0.0028 -0.0053 -0.0002 0.0291 ( 38.21%) 0.6181* H 7 s(100.00%) 1.0000 0.0028 26. (1.98270) BD ( 1) C 6- H 8 ( 62.23%) 0.7889* C 6 s( 23.50%)p 3.25( 76.42%)d 0.00( 0.09%) 0.0000 0.4848 0.0021 0.0017 -0.4004 0.0013 -0.7418 0.0087 0.2306 -0.0162 0.0191 -0.0061 -0.0118 -0.0134 -0.0114 ( 37.77%) 0.6146* H 8 s(100.00%) 1.0000 0.0016 27. (1.98866) BD ( 1) O 14- H 15 ( 75.23%) 0.8673* O 14 s( 20.64%)p 3.84( 79.17%)d 0.01( 0.19%) 0.0000 0.4541 -0.0128 0.0024 0.4022 0.0327 0.7929 0.0041 -0.0097 0.0014 0.0096 0.0000 -0.0018 -0.0354 -0.0239 ( 24.77%) 0.4977* H 15 s(100.00%) 1.0000 -0.0058 ---------------- non-Lewis ---------------------------------------------------- 28. (0.02860) BD*( 1) C 1- C 2 ( 49.62%) 0.7044* C 1 s( 26.79%)p 2.73( 73.15%)d 0.00( 0.06%) 0.0000 -0.5175 0.0083 0.0016 -0.3709 -0.0216 -0.7693 -0.0018 0.0417 -0.0015 -0.0170 0.0009 0.0021 0.0136 0.0124 ( 50.38%) -0.7098* C 2 s( 33.70%)p 1.97( 66.25%)d 0.00( 0.05%) 0.0000 -0.5803 -0.0139 -0.0003 0.3496 -0.0269 0.7332 -0.0037 -0.0438 -0.0016 -0.0129 0.0009 0.0021 0.0151 0.0117 29. (0.01188) BD*( 1) C 1- C 6 ( 49.25%) 0.7018* C 1 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.05%) 0.0000 0.5263 -0.0088 -0.0022 -0.8217 -0.0032 0.0308 -0.0201 -0.2141 -0.0068 -0.0045 0.0095 -0.0017 0.0159 -0.0094 ( 50.75%) -0.7124* C 6 s( 26.58%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5155 -0.0075 -0.0021 0.8270 0.0085 -0.0426 -0.0251 0.2171 -0.0007 0.0000 0.0106 0.0005 0.0184 -0.0093 30. (0.01728) BD*( 1) C 1- H 16 ( 37.55%) 0.6128* C 1 s( 22.53%)p 3.44( 77.39%)d 0.00( 0.08%) 0.0000 -0.4745 -0.0078 -0.0016 -0.0790 -0.0048 0.3126 0.0112 -0.8184 0.0103 0.0014 -0.0061 0.0145 0.0023 -0.0241 ( 62.45%) -0.7903* H 16 s(100.00%) -1.0000 -0.0035 31. (0.01359) BD*( 1) C 1- H 17 ( 37.31%) 0.6108* C 1 s( 22.97%)p 3.35( 76.95%)d 0.00( 0.08%) 0.0000 -0.4792 -0.0055 -0.0017 -0.4241 0.0065 0.5551 0.0030 0.5303 -0.0152 0.0147 0.0166 -0.0178 0.0020 -0.0013 ( 62.69%) -0.7918* H 17 s(100.00%) -1.0000 -0.0031 32. (0.02103) BD*( 1) C 2- C 3 ( 49.68%) 0.7049* C 2 s( 41.77%)p 1.39( 58.18%)d 0.00( 0.05%) 0.0000 0.6463 -0.0006 -0.0017 -0.3494 0.0092 0.6749 0.0162 -0.0620 -0.0002 -0.0154 0.0013 -0.0026 -0.0123 -0.0113 ( 50.32%) -0.7093* C 3 s( 37.70%)p 1.65( 62.22%)d 0.00( 0.08%) 0.0000 0.6139 -0.0121 -0.0027 0.3975 0.0324 -0.6787 -0.0113 0.0481 0.0007 -0.0195 0.0016 -0.0030 -0.0113 -0.0168 33. (0.16321) BD*( 2) C 2- C 3 ( 54.03%) 0.7351* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 -0.0024 0.0016 -0.0008 0.0282 0.0014 -0.0747 0.0030 -0.9960 0.0252 0.0019 0.0169 -0.0253 0.0018 0.0036 ( 45.97%) -0.6780* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0068 -0.0018 0.0004 0.0104 -0.0015 -0.0707 0.0011 -0.9968 0.0218 -0.0011 -0.0117 0.0249 -0.0017 -0.0035 34. (0.02768) BD*( 1) C 2- O 14 ( 67.75%) 0.8231* C 2 s( 24.36%)p 3.10( 75.45%)d 0.01( 0.19%) 0.0000 0.4930 -0.0240 0.0035 0.8669 0.0426 -0.0211 -0.0102 0.0250 0.0011 -0.0040 0.0028 -0.0004 0.0371 -0.0216 ( 32.25%) -0.5679* O 14 s( 34.30%)p 1.91( 65.56%)d 0.00( 0.14%) 0.0000 0.5857 0.0005 -0.0022 -0.8058 -0.0029 0.0737 -0.0032 -0.0298 -0.0001 -0.0161 0.0026 -0.0010 0.0242 -0.0229 35. (0.01498) BD*( 1) C 3- C 4 ( 50.13%) 0.7080* C 3 s( 33.56%)p 1.98( 66.39%)d 0.00( 0.05%) 0.0000 0.5793 -0.0032 -0.0004 -0.8128 -0.0044 0.0463 0.0280 -0.0157 -0.0030 0.0013 0.0003 -0.0008 0.0165 -0.0155 ( 49.87%) -0.7062* C 4 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.06%) 0.0000 0.5218 -0.0112 -0.0012 0.8510 0.0127 -0.0472 0.0212 0.0090 -0.0028 -0.0035 0.0008 -0.0003 0.0198 -0.0123 36. (0.01344) BD*( 1) C 3- H 13 ( 38.55%) 0.6209* C 3 s( 28.66%)p 2.49( 71.26%)d 0.00( 0.08%) 0.0000 -0.5352 -0.0124 -0.0030 -0.4242 0.0128 -0.7280 -0.0016 0.0509 0.0002 -0.0208 0.0014 0.0030 0.0087 0.0166 ( 61.45%) -0.7839* H 13 s(100.00%) -1.0000 -0.0021 37. (0.01249) BD*( 1) C 4- C 5 ( 49.69%) 0.7049* C 4 s( 27.37%)p 2.65( 72.59%)d 0.00( 0.05%) 0.0000 0.5231 -0.0060 -0.0020 -0.3635 -0.0197 -0.7286 0.0079 0.2498 0.0079 0.0120 -0.0042 -0.0101 -0.0114 -0.0088 ( 50.31%) -0.7093* C 5 s( 26.86%)p 2.72( 73.09%)d 0.00( 0.05%) 0.0000 0.5182 -0.0077 -0.0022 0.3594 -0.0166 0.7333 0.0190 -0.2516 0.0012 0.0150 -0.0064 -0.0102 -0.0091 -0.0083 38. (0.01391) BD*( 1) C 4- H 11 ( 37.74%) 0.6143* C 4 s( 22.90%)p 3.36( 77.01%)d 0.00( 0.08%) 0.0000 -0.4786 -0.0054 -0.0014 0.2623 0.0018 -0.6535 0.0040 -0.5235 0.0140 0.0107 0.0084 -0.0227 0.0119 -0.0008 ( 62.26%) -0.7891* H 11 s(100.00%) -1.0000 -0.0023 39. (0.02035) BD*( 1) C 4- H 12 ( 38.01%) 0.6165* C 4 s( 22.48%)p 3.44( 77.43%)d 0.00( 0.09%) 0.0000 -0.4741 -0.0086 -0.0013 0.2710 0.0027 -0.1965 -0.0103 0.8137 -0.0095 0.0034 -0.0139 0.0106 -0.0011 -0.0232 ( 61.99%) -0.7873* H 12 s(100.00%) -1.0000 -0.0039 40. (0.01519) BD*( 1) C 5- C 6 ( 50.15%) 0.7082* C 5 s( 26.98%)p 2.71( 72.97%)d 0.00( 0.05%) 0.0000 -0.5193 0.0062 0.0022 -0.3713 0.0191 0.6751 0.0178 0.3680 0.0028 0.0140 0.0086 -0.0130 0.0070 0.0049 ( 49.85%) -0.7061* C 6 s( 27.20%)p 2.68( 72.75%)d 0.00( 0.05%) 0.0000 -0.5215 0.0060 0.0022 0.3874 0.0247 -0.6640 0.0081 -0.3686 -0.0035 0.0123 0.0065 -0.0141 0.0090 0.0048 41. (0.01435) BD*( 1) C 5- H 9 ( 38.30%) 0.6189* C 5 s( 22.63%)p 3.42( 77.28%)d 0.00( 0.09%) 0.0000 -0.4756 -0.0091 -0.0020 -0.0706 0.0211 0.0712 -0.0010 -0.8731 0.0031 0.0007 -0.0055 0.0043 0.0000 -0.0289 ( 61.70%) -0.7855* H 9 s(100.00%) -1.0000 -0.0029 42. (0.01054) BD*( 1) C 5- H 10 ( 37.87%) 0.6154* C 5 s( 23.49%)p 3.25( 76.42%)d 0.00( 0.09%) 0.0000 -0.4847 -0.0023 -0.0017 0.8522 -0.0088 -0.0092 0.0021 0.1938 -0.0159 0.0007 -0.0114 0.0001 -0.0239 0.0123 ( 62.13%) -0.7883* H 10 s(100.00%) -1.0000 -0.0017 43. (0.01412) BD*( 1) C 6- H 7 ( 38.21%) 0.6181* C 6 s( 22.67%)p 3.41( 77.24%)d 0.00( 0.09%) 0.0000 -0.4761 -0.0088 -0.0019 0.0638 0.0098 -0.0734 0.0183 0.8732 -0.0040 0.0005 -0.0028 0.0053 0.0002 -0.0291 ( 61.79%) -0.7861* H 7 s(100.00%) -1.0000 -0.0028 44. (0.01039) BD*( 1) C 6- H 8 ( 37.77%) 0.6146* C 6 s( 23.50%)p 3.25( 76.42%)d 0.00( 0.09%) 0.0000 -0.4848 -0.0021 -0.0017 0.4004 -0.0013 0.7418 -0.0087 -0.2306 0.0162 -0.0191 0.0061 0.0118 0.0134 0.0114 ( 62.23%) -0.7889* H 8 s(100.00%) -1.0000 -0.0016 45. (0.00923) BD*( 1) O 14- H 15 ( 24.77%) 0.4977* O 14 s( 20.64%)p 3.84( 79.17%)d 0.01( 0.19%) 0.0000 -0.4541 0.0128 -0.0024 -0.4022 -0.0327 -0.7929 -0.0041 0.0097 -0.0014 -0.0096 0.0000 0.0018 0.0354 0.0239 ( 75.23%) -0.8673* H 15 s(100.00%) -1.0000 0.0058 46. (0.00357) RY ( 1) C 1 s( 0.13%)p99.99( 94.88%)d37.93( 4.99%) 0.0000 -0.0125 0.0316 -0.0127 0.0038 0.8559 -0.0177 -0.3225 -0.0169 -0.3340 0.1544 0.1250 -0.0287 0.0667 0.0719 47. (0.00189) RY ( 2) C 1 s( 4.14%)p20.00( 82.84%)d 3.14( 13.02%) 0.0000 0.0021 0.2032 -0.0100 0.0137 -0.3937 0.0073 -0.0777 -0.0221 -0.8165 -0.0214 0.1743 -0.2159 -0.1048 0.2043 48. (0.00113) RY ( 3) C 1 s( 1.25%)p63.13( 79.14%)d15.63( 19.60%) 0.0000 -0.0100 0.1115 -0.0006 0.0105 -0.3008 0.0034 -0.8244 0.0064 0.1454 0.3536 -0.0007 0.2102 -0.0003 -0.1637 49. (0.00039) RY ( 4) C 1 s( 31.69%)p 0.04( 1.17%)d 2.12( 67.13%) 0.0000 0.0020 0.5571 -0.0808 -0.0073 0.0664 0.0134 0.0832 0.0104 -0.0080 -0.3448 0.2673 0.6805 -0.1280 -0.0401 50. (0.00026) RY ( 5) C 1 s( 56.17%)p 0.06( 3.17%)d 0.72( 40.66%) 0.0000 0.0007 0.7249 -0.1904 -0.0097 0.0856 0.0044 -0.0040 -0.0049 0.1557 -0.0020 -0.4036 -0.4776 -0.0304 -0.1211 51. (0.00010) RY ( 6) C 1 s( 0.43%)p 8.84( 3.77%)d99.99( 95.80%) 52. (0.00003) RY ( 7) C 1 s( 16.42%)p 0.38( 6.31%)d 4.71( 77.27%) 53. (0.00002) RY ( 8) C 1 s( 48.59%)p 0.24( 11.63%)d 0.82( 39.77%) 54. (0.00001) RY ( 9) C 1 s( 4.04%)p 0.83( 3.34%)d22.93( 92.63%) 55. (0.00000) RY (10) C 1 s( 37.14%)p 0.38( 14.00%)d 1.32( 48.86%) 56. (0.00636) RY ( 1) C 2 s( 1.96%)p49.03( 96.29%)d 0.89( 1.75%) 0.0000 0.0295 0.1251 0.0559 0.0298 -0.7842 -0.0177 0.5852 0.0011 -0.0651 -0.1253 0.0007 0.0030 0.0375 0.0196 57. (0.00267) RY ( 2) C 2 s( 0.24%)p99.99( 76.97%)d95.82( 22.79%) 0.0000 0.0226 0.0424 -0.0083 -0.0159 -0.4793 -0.0068 -0.7341 -0.0061 -0.0279 -0.2733 -0.0379 0.0695 0.3742 -0.0832 58. (0.00200) RY ( 3) C 2 s( 1.18%)p 6.37( 7.51%)d77.42( 91.31%) 0.0000 0.0014 0.1060 -0.0234 -0.0003 -0.0336 0.0016 -0.0464 0.0323 0.2660 -0.0272 0.8425 -0.4373 0.0422 0.0976 59. (0.00178) RY ( 4) C 2 s( 9.61%)p 6.48( 62.29%)d 2.92( 28.10%) 0.0000 0.0017 0.3100 0.0019 0.0126 -0.0059 0.0034 -0.0128 0.0194 0.7888 -0.1460 -0.4275 -0.2514 -0.0971 0.0649 60. (0.00123) RY ( 5) C 2 s( 43.79%)p 0.27( 11.99%)d 1.01( 44.21%) 0.0000 -0.0012 0.6615 0.0205 0.0303 0.1268 -0.0004 -0.0831 -0.0096 -0.3097 -0.4639 0.0916 0.1448 -0.4408 0.0573 61. (0.00063) RY ( 6) C 2 s( 15.99%)p 0.76( 12.15%)d 4.49( 71.85%) 0.0000 0.0195 0.3911 0.0813 0.0247 -0.2475 0.0188 -0.2415 -0.0021 -0.0317 0.8094 -0.0039 0.0469 -0.2412 0.0546 62. (0.00019) RY ( 7) C 2 s( 43.10%)p 0.22( 9.28%)d 1.10( 47.61%) 0.0000 -0.0136 0.4998 -0.4255 -0.0165 0.2121 0.0073 0.2049 -0.0012 -0.0746 0.1294 -0.0228 0.0235 0.6432 -0.2111 63. (0.00007) RY ( 8) C 2 s( 80.59%)p 0.05( 4.09%)d 0.19( 15.32%) 64. (0.00002) RY ( 9) C 2 s( 3.18%)p 5.92( 18.82%)d24.55( 78.01%) 65. (0.00001) RY (10) C 2 s( 0.52%)p 1.55( 0.81%)d99.99( 98.66%) 66. (0.00360) RY ( 1) C 3 s( 2.26%)p41.57( 93.85%)d 1.73( 3.90%) 0.0000 0.0127 0.1466 0.0302 -0.0003 -0.9166 -0.0334 -0.3090 0.0039 0.0417 0.1812 -0.0262 -0.0138 -0.0714 -0.0126 67. (0.00215) RY ( 2) C 3 s( 2.47%)p35.82( 88.58%)d 3.62( 8.95%) 0.0000 -0.0007 0.1566 -0.0147 0.0079 -0.0907 -0.0078 0.1685 -0.0259 -0.9211 -0.0471 0.2591 -0.1285 0.0145 0.0583 68. (0.00147) RY ( 3) C 3 s( 3.22%)p26.85( 86.45%)d 3.21( 10.34%) 0.0000 -0.0038 0.1792 0.0072 0.0256 -0.3087 -0.0125 0.8539 0.0101 0.1976 -0.2959 -0.0802 0.0941 0.0182 0.0138 69. (0.00038) RY ( 4) C 3 s( 84.32%)p 0.07( 5.90%)d 0.12( 9.78%) 0.0000 -0.0016 0.8783 -0.2679 -0.0117 0.2138 -0.0120 -0.0522 0.0008 0.1015 0.1999 -0.0291 -0.0317 -0.2283 -0.0623 70. (0.00012) RY ( 5) C 3 s( 2.09%)p 0.71( 1.48%)d46.11( 96.43%) 0.0000 -0.0008 0.1441 -0.0118 0.0205 -0.0028 -0.0147 0.0728 -0.0035 0.0942 0.3350 0.1653 -0.1174 0.8979 -0.0687 71. (0.00010) RY ( 6) C 3 s( 0.66%)p13.80( 9.14%)d99.99( 90.20%) 72. (0.00004) RY ( 7) C 3 s( 24.76%)p 0.42( 10.40%)d 2.62( 64.84%) 73. (0.00001) RY ( 8) C 3 s( 22.93%)p 0.06( 1.28%)d 3.30( 75.78%) 74. (0.00001) RY ( 9) C 3 s( 46.75%)p 0.06( 2.76%)d 1.08( 50.49%) 75. (0.00000) RY (10) C 3 s( 10.60%)p 0.04( 0.38%)d 8.40( 89.02%) 76. (0.00312) RY ( 1) C 4 s( 0.77%)p99.99( 91.24%)d10.36( 7.99%) 0.0000 -0.0147 0.0856 -0.0130 -0.0088 -0.0117 0.0165 0.8347 0.0195 0.4635 0.1590 -0.0196 -0.1795 0.1121 0.0972 77. (0.00153) RY ( 2) C 4 s( 3.11%)p25.01( 77.66%)d 6.19( 19.23%) 0.0000 0.0080 0.1754 -0.0147 0.0138 0.0341 0.0022 -0.4622 0.0193 0.7492 -0.2052 0.2044 -0.2204 -0.0266 0.2433 78. (0.00118) RY ( 3) C 4 s( 4.13%)p20.54( 84.90%)d 2.65( 10.97%) 0.0000 -0.0023 0.2031 0.0091 0.0152 -0.9128 0.0116 -0.1052 -0.0060 0.0655 0.1154 -0.1840 0.0351 0.2208 -0.1120 79. (0.00049) RY ( 4) C 4 s( 3.25%)p 1.16( 3.78%)d28.57( 92.96%) 0.0000 0.0015 0.1790 -0.0220 0.0057 0.1451 -0.0072 -0.0184 -0.0152 0.1269 -0.2340 -0.9011 0.0668 -0.2412 0.0180 80. (0.00022) RY ( 5) C 4 s( 70.14%)p 0.04( 2.52%)d 0.39( 27.34%) 0.0000 0.0006 0.8137 -0.1983 0.0138 0.0496 -0.0073 0.0678 -0.0013 -0.1338 0.0869 0.2427 0.0609 -0.4109 -0.1856 81. (0.00005) RY ( 6) C 4 s( 22.97%)p 0.20( 4.68%)d 3.15( 72.35%) 82. (0.00001) RY ( 7) C 4 s( 45.26%)p 0.26( 11.81%)d 0.95( 42.93%) 83. (0.00001) RY ( 8) C 4 s( 29.26%)p 0.25( 7.34%)d 2.17( 63.40%) 84. (0.00001) RY ( 9) C 4 s( 14.39%)p 0.06( 0.90%)d 5.89( 84.72%) 85. (0.00000) RY (10) C 4 s( 6.73%)p 2.29( 15.44%)d11.57( 77.83%) 86. (0.00365) RY ( 1) C 5 s( 2.23%)p40.64( 90.54%)d 3.24( 7.23%) 0.0000 -0.0152 0.1485 -0.0016 -0.0301 -0.7706 0.0019 0.0930 -0.0186 -0.5492 0.0000 -0.0135 -0.0231 -0.1540 0.2188 87. (0.00126) RY ( 2) C 5 s( 3.28%)p22.59( 74.10%)d 6.90( 22.62%) 0.0000 0.0156 0.1785 -0.0259 0.0083 0.5372 -0.0001 0.0859 -0.0097 -0.6669 0.0167 -0.1202 -0.0577 0.3491 0.2938 88. (0.00066) RY ( 3) C 5 s( 0.37%)p99.99( 90.06%)d25.75( 9.57%) 0.0000 -0.0010 0.0610 0.0003 0.0019 -0.0020 -0.0180 0.9347 -0.0023 0.1633 -0.0751 -0.0054 0.2892 0.0676 0.0424 89. (0.00031) RY ( 4) C 5 s( 69.66%)p 0.09( 6.58%)d 0.34( 23.76%) 0.0000 -0.0041 0.8241 -0.1320 0.0165 -0.1366 0.0004 -0.0531 -0.0023 0.2099 -0.0570 -0.0246 -0.1861 0.3683 -0.2520 90. (0.00020) RY ( 5) C 5 s( 5.67%)p 0.36( 2.02%)d16.29( 92.32%) 0.0000 0.0026 0.2134 -0.1055 -0.0026 0.0434 -0.0016 -0.1274 0.0040 -0.0453 0.7204 -0.0385 0.6184 -0.1214 -0.0748 91. (0.00012) RY ( 6) C 5 s( 14.88%)p 0.60( 8.93%)d 5.12( 76.19%) 0.0000 -0.0089 -0.2421 0.3001 0.0120 -0.2186 -0.0146 0.0523 -0.0102 0.1958 0.5148 0.0948 -0.2716 0.5893 0.2585 92. (0.00008) RY ( 7) C 5 s( 3.16%)p 3.67( 11.61%)d26.94( 85.23%) 93. (0.00001) RY ( 8) C 5 s( 9.64%)p 0.69( 6.62%)d 8.69( 83.74%) 94. (0.00001) RY ( 9) C 5 s( 7.36%)p 0.91( 6.69%)d11.68( 85.95%) 95. (0.00000) RY (10) C 5 s( 83.80%)p 0.04( 3.09%)d 0.16( 13.11%) 96. (0.00376) RY ( 1) C 6 s( 2.36%)p38.48( 90.65%)d 2.97( 7.00%) 0.0000 -0.0151 0.1527 -0.0037 -0.0138 -0.2560 -0.0265 -0.6959 0.0193 0.5961 -0.1270 0.0380 0.0230 0.0921 0.2083 97. (0.00130) RY ( 2) C 6 s( 2.05%)p36.57( 75.08%)d11.14( 22.87%) 0.0000 0.0160 0.1407 -0.0220 0.0072 0.2631 0.0066 0.5063 0.0088 0.6519 0.3137 0.1537 0.0473 -0.1646 0.2781 98. (0.00069) RY ( 3) C 6 s( 2.57%)p33.96( 87.35%)d 3.92( 10.08%) 0.0000 0.0011 0.1591 -0.0200 -0.0139 0.8342 0.0117 -0.3998 0.0035 -0.1320 0.0739 -0.2008 0.1655 -0.1466 0.0786 99. (0.00035) RY ( 4) C 6 s( 74.85%)p 0.08( 6.18%)d 0.25( 18.97%) 0.0000 -0.0029 0.8564 -0.1226 0.0092 -0.1935 0.0116 -0.0238 -0.0003 -0.1537 0.2893 0.0857 -0.0289 -0.1122 -0.2919 100. (0.00020) RY ( 5) C 6 s( 0.56%)p 3.09( 1.72%)d99.99( 97.72%) 0.0000 0.0022 0.0593 -0.0455 -0.0039 -0.0780 -0.0020 0.1017 -0.0008 0.0282 0.3158 -0.5583 0.3346 0.6689 0.0802 101. (0.00009) RY ( 6) C 6 s( 1.72%)p 4.67( 8.03%)d52.48( 90.25%) 102. (0.00008) RY ( 7) C 6 s( 19.55%)p 0.73( 14.21%)d 3.39( 66.24%) 103. (0.00001) RY ( 8) C 6 s( 21.57%)p 0.45( 9.79%)d 3.18( 68.64%) 104. (0.00001) RY ( 9) C 6 s( 4.08%)p 0.27( 1.09%)d23.27( 94.83%) 105. (0.00000) RY (10) C 6 s( 70.74%)p 0.09( 6.13%)d 0.33( 23.13%) 106. (0.00165) RY ( 1) H 7 s(100.00%) -0.0028 1.0000 107. (0.00118) RY ( 1) H 8 s(100.00%) -0.0016 1.0000 108. (0.00176) RY ( 1) H 9 s(100.00%) -0.0029 1.0000 109. (0.00123) RY ( 1) H 10 s(100.00%) -0.0017 1.0000 110. (0.00132) RY ( 1) H 11 s(100.00%) -0.0023 1.0000 111. (0.00180) RY ( 1) H 12 s(100.00%) -0.0039 1.0000 112. (0.00119) RY ( 1) H 13 s(100.00%) -0.0021 1.0000 113. (0.00141) RY ( 1) O 14 s( 0.01%)p99.99( 89.27%)d99.99( 10.72%) 0.0000 0.0003 0.0073 0.0088 0.0000 0.0357 0.0006 -0.1041 -0.0002 -0.9384 0.0356 0.3147 -0.0761 -0.0063 0.0323 114. (0.00136) RY ( 2) O 14 s( 10.42%)p 7.59( 79.06%)d 1.01( 10.51%) 0.0000 0.0012 0.3180 0.0558 0.0035 -0.0879 0.0053 0.8792 -0.0005 -0.0991 -0.3214 0.0281 -0.0067 -0.0215 0.0235 115. (0.00011) RY ( 3) O 14 s( 56.77%)p 0.68( 38.71%)d 0.08( 4.51%) 0.0000 -0.0056 0.6841 0.3158 -0.0071 0.6022 -0.0013 -0.1470 -0.0017 0.0528 0.1440 0.0119 0.0661 0.1274 0.0605 116. (0.00003) RY ( 4) O 14 s( 19.55%)p 2.25( 43.98%)d 1.87( 36.48%) 117. (0.00002) RY ( 5) O 14 s( 28.84%)p 0.44( 12.67%)d 2.03( 58.48%) 118. (0.00001) RY ( 6) O 14 s( 6.59%)p 2.53( 16.67%)d11.65( 76.74%) 119. (0.00000) RY ( 7) O 14 s( 16.46%)p 0.06( 0.99%)d 5.02( 82.55%) 120. (0.00000) RY ( 8) O 14 s( 60.02%)p 0.15( 9.00%)d 0.52( 30.98%) 121. (0.00000) RY ( 9) O 14 s( 0.36%)p24.93( 9.02%)d99.99( 90.62%) 122. (0.00000) RY (10) O 14 s( 1.02%)p 1.08( 1.09%)d96.41( 97.89%) 123. (0.00168) RY ( 1) H 15 s(100.00%) 0.0058 1.0000 124. (0.00183) RY ( 1) H 16 s(100.00%) -0.0035 1.0000 125. (0.00185) RY ( 1) H 17 s(100.00%) -0.0031 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. LP ( 1) O 14 -- -- 87.4 303.8 -- -- -- -- 9. LP ( 2) O 14 -- -- 177.8 321.9 -- -- -- -- 10. BD ( 1) C 1- C 2 92.8 63.9 -- -- -- 86.8 245.3 1.5 11. BD ( 1) C 1- C 6 104.7 177.3 105.0 178.5 1.3 75.2 356.1 1.1 14. BD ( 1) C 2- C 3 94.1 119.8 94.6 117.1 2.8 86.5 300.7 1.0 15. BD ( 2) C 2- C 3 94.1 119.8 5.9 114.2 88.2 3.0 89.2 88.6 16. BD ( 1) C 2- O 14 87.9 355.7 88.3 358.6 2.9 92.1 174.4 1.2 19. BD ( 1) C 4- C 5 72.8 243.6 72.5 242.5 1.1 107.2 64.7 1.1 22. BD ( 1) C 5- C 6 115.3 299.5 115.7 297.8 1.6 64.2 121.2 1.6 27. BD ( 1) O 14- H 15 90.7 66.9 90.6 63.2 3.8 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. LP ( 1) O 14 28. BD*( 1) C 1- C 2 0.80 0.94 0.025 8. LP ( 1) O 14 32. BD*( 1) C 2- C 3 5.42 1.19 0.072 8. LP ( 1) O 14 56. RY ( 1) C 2 3.00 1.37 0.057 9. LP ( 2) O 14 33. BD*( 2) C 2- C 3 31.04 0.37 0.096 9. LP ( 2) O 14 58. RY ( 3) C 2 1.70 2.21 0.055 10. BD ( 1) C 1- C 2 31. BD*( 1) C 1- H 17 0.51 0.99 0.020 10. BD ( 1) C 1- C 2 32. BD*( 1) C 2- C 3 1.83 1.22 0.042 10. BD ( 1) C 1- C 2 36. BD*( 1) C 3- H 13 2.34 1.02 0.044 10. BD ( 1) C 1- C 2 44. BD*( 1) C 6- H 8 1.32 1.01 0.033 10. BD ( 1) C 1- C 2 45. BD*( 1) O 14- H 15 1.88 0.97 0.038 10. BD ( 1) C 1- C 2 66. RY ( 1) C 3 1.46 1.62 0.043 10. BD ( 1) C 1- C 2 96. RY ( 1) C 6 0.82 1.64 0.033 10. BD ( 1) C 1- C 2 114. RY ( 2) O 14 0.72 1.79 0.032 11. BD ( 1) C 1- C 6 28. BD*( 1) C 1- C 2 0.52 0.93 0.020 11. BD ( 1) C 1- C 6 31. BD*( 1) C 1- H 17 0.50 0.96 0.020 11. BD ( 1) C 1- C 6 34. BD*( 1) C 2- O 14 3.05 0.86 0.046 11. BD ( 1) C 1- C 6 42. BD*( 1) C 5- H 10 1.57 0.97 0.035 11. BD ( 1) C 1- C 6 56. RY ( 1) C 2 0.52 1.37 0.024 11. BD ( 1) C 1- C 6 86. RY ( 1) C 5 0.93 1.61 0.035 12. BD ( 1) C 1- H 16 32. BD*( 1) C 2- C 3 1.03 1.13 0.030 12. BD ( 1) C 1- H 16 33. BD*( 2) C 2- C 3 5.09 0.52 0.046 12. BD ( 1) C 1- H 16 43. BD*( 1) C 6- H 7 2.26 0.91 0.041 12. BD ( 1) C 1- H 16 59. RY ( 4) C 2 0.56 1.51 0.026 13. BD ( 1) C 1- H 17 32. BD*( 1) C 2- C 3 2.27 1.14 0.045 13. BD ( 1) C 1- H 17 33. BD*( 2) C 2- C 3 3.02 0.52 0.035 13. BD ( 1) C 1- H 17 34. BD*( 1) C 2- O 14 0.77 0.82 0.022 13. BD ( 1) C 1- H 17 40. BD*( 1) C 5- C 6 2.67 0.85 0.043 13. BD ( 1) C 1- H 17 97. RY ( 2) C 6 0.56 1.46 0.026 14. BD ( 1) C 2- C 3 28. BD*( 1) C 1- C 2 1.97 1.05 0.040 14. BD ( 1) C 2- C 3 35. BD*( 1) C 3- C 4 1.35 1.06 0.034 14. BD ( 1) C 2- C 3 36. BD*( 1) C 3- H 13 1.49 1.10 0.036 14. BD ( 1) C 2- C 3 46. RY ( 1) C 1 0.74 1.48 0.030 14. BD ( 1) C 2- C 3 76. RY ( 1) C 4 0.71 1.57 0.030 15. BD ( 2) C 2- C 3 30. BD*( 1) C 1- H 16 2.80 0.71 0.040 15. BD ( 2) C 2- C 3 31. BD*( 1) C 1- H 17 1.69 0.72 0.031 15. BD ( 2) C 2- C 3 33. BD*( 2) C 2- C 3 0.88 0.32 0.015 15. BD ( 2) C 2- C 3 38. BD*( 1) C 4- H 11 1.83 0.72 0.032 15. BD ( 2) C 2- C 3 39. BD*( 1) C 4- H 12 3.43 0.71 0.044 15. BD ( 2) C 2- C 3 113. RY ( 1) O 14 1.05 1.29 0.033 16. BD ( 1) C 2- O 14 29. BD*( 1) C 1- C 6 0.99 1.17 0.030 16. BD ( 1) C 2- O 14 32. BD*( 1) C 2- C 3 0.65 1.46 0.027 16. BD ( 1) C 2- O 14 35. BD*( 1) C 3- C 4 1.59 1.22 0.039 17. BD ( 1) C 3- C 4 32. BD*( 1) C 2- C 3 1.68 1.19 0.040 17. BD ( 1) C 3- C 4 34. BD*( 1) C 2- O 14 5.06 0.87 0.059 17. BD ( 1) C 3- C 4 42. BD*( 1) C 5- H 10 1.37 0.98 0.033 17. BD ( 1) C 3- C 4 57. RY ( 2) C 2 1.66 1.80 0.049 17. BD ( 1) C 3- C 4 86. RY ( 1) C 5 0.78 1.62 0.032 18. BD ( 1) C 3- H 13 28. BD*( 1) C 1- C 2 5.41 0.90 0.062 18. BD ( 1) C 3- H 13 32. BD*( 1) C 2- C 3 0.85 1.15 0.028 18. BD ( 1) C 3- H 13 34. BD*( 1) C 2- O 14 1.43 0.83 0.031 18. BD ( 1) C 3- H 13 37. BD*( 1) C 4- C 5 2.07 0.86 0.038 18. BD ( 1) C 3- H 13 56. RY ( 1) C 2 0.71 1.33 0.027 19. BD ( 1) C 4- C 5 35. BD*( 1) C 3- C 4 0.56 0.94 0.020 19. BD ( 1) C 4- C 5 36. BD*( 1) C 3- H 13 2.02 0.98 0.040 19. BD ( 1) C 4- C 5 44. BD*( 1) C 6- H 8 1.62 0.97 0.035 19. BD ( 1) C 4- C 5 68. RY ( 3) C 3 0.61 1.47 0.027 19. BD ( 1) C 4- C 5 96. RY ( 1) C 6 0.95 1.60 0.035 20. BD ( 1) C 4- H 11 32. BD*( 1) C 2- C 3 1.95 1.13 0.042 20. BD ( 1) C 4- H 11 33. BD*( 2) C 2- C 3 2.41 0.52 0.031 20. BD ( 1) C 4- H 11 40. BD*( 1) C 5- C 6 2.81 0.85 0.043 21. BD ( 1) C 4- H 12 32. BD*( 1) C 2- C 3 0.67 1.13 0.024 21. BD ( 1) C 4- H 12 33. BD*( 2) C 2- C 3 4.20 0.51 0.042 21. BD ( 1) C 4- H 12 41. BD*( 1) C 5- H 9 2.36 0.91 0.041 21. BD ( 1) C 4- H 12 67. RY ( 2) C 3 0.99 1.23 0.031 21. BD ( 1) C 4- H 12 86. RY ( 1) C 5 0.51 1.55 0.025 22. BD ( 1) C 5- C 6 31. BD*( 1) C 1- H 17 1.58 0.96 0.035 22. BD ( 1) C 5- C 6 38. BD*( 1) C 4- H 11 1.52 0.96 0.034 22. BD ( 1) C 5- C 6 44. BD*( 1) C 6- H 8 0.53 0.97 0.020 22. BD ( 1) C 5- C 6 47. RY ( 2) C 1 0.52 1.53 0.025 22. BD ( 1) C 5- C 6 76. RY ( 1) C 4 0.68 1.45 0.028 23. BD ( 1) C 5- H 9 39. BD*( 1) C 4- H 12 2.41 0.90 0.042 23. BD ( 1) C 5- H 9 43. BD*( 1) C 6- H 7 2.60 0.91 0.043 24. BD ( 1) C 5- H 10 29. BD*( 1) C 1- C 6 2.88 0.85 0.044 24. BD ( 1) C 5- H 10 35. BD*( 1) C 3- C 4 2.73 0.89 0.044 25. BD ( 1) C 6- H 7 30. BD*( 1) C 1- H 16 2.48 0.90 0.042 25. BD ( 1) C 6- H 7 41. BD*( 1) C 5- H 9 2.57 0.91 0.043 26. BD ( 1) C 6- H 8 28. BD*( 1) C 1- C 2 2.71 0.88 0.044 26. BD ( 1) C 6- H 8 37. BD*( 1) C 4- C 5 2.81 0.85 0.044 26. BD ( 1) C 6- H 8 48. RY ( 3) C 1 0.54 1.40 0.025 27. BD ( 1) O 14- H 15 28. BD*( 1) C 1- C 2 4.24 1.11 0.061 27. BD ( 1) O 14- H 15 56. RY ( 1) C 2 1.00 1.54 0.035 27. BD ( 1) O 14- H 15 57. RY ( 2) C 2 0.56 1.96 0.030 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H10O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18410 2. CR ( 1) C 2 2.00000 -10.23441 3. CR ( 1) C 3 2.00000 -10.16601 4. CR ( 1) C 4 1.99999 -10.18082 5. CR ( 1) C 5 1.99999 -10.17672 6. CR ( 1) C 6 1.99999 -10.17916 7. CR ( 1) O 14 2.00000 -19.16839 8. LP ( 1) O 14 1.98071 -0.50988 32(v),56(v),28(v) 9. LP ( 2) O 14 1.88192 -0.30579 33(v),58(v) 10. BD ( 1) C 1- C 2 1.97524 -0.53558 36(v),45(v),32(g),66(v) 44(v),96(v),114(v),31(g) 11. BD ( 1) C 1- C 6 1.98050 -0.50231 34(v),42(v),86(v),56(v) 28(g),31(g) 12. BD ( 1) C 1- H 16 1.97168 -0.45548 33(v),43(v),32(v),59(v) 13. BD ( 1) C 1- H 17 1.97456 -0.45650 33(v),40(v),32(v),34(v) 97(v) 14. BD ( 1) C 2- C 3 1.98669 -0.61460 28(g),36(g),35(g),46(v) 76(v) 15. BD ( 2) C 2- C 3 1.96026 -0.25863 39(v),30(v),38(v),31(v) 113(v),33(g) 16. BD ( 1) C 2- O 14 1.99400 -0.77668 35(v),29(v),32(g) 17. BD ( 1) C 3- C 4 1.97662 -0.51204 34(v),32(g),57(v),42(v) 86(v) 18. BD ( 1) C 3- H 13 1.97670 -0.46681 28(v),37(v),34(v),32(g) 56(v) 19. BD ( 1) C 4- C 5 1.98432 -0.49732 36(v),44(v),96(v),68(v) 35(g) 20. BD ( 1) C 4- H 11 1.97719 -0.45002 40(v),33(v),32(v) 21. BD ( 1) C 4- H 12 1.97495 -0.44820 33(v),41(v),67(v),32(v) 86(v) 22. BD ( 1) C 5- C 6 1.98587 -0.49875 31(v),38(v),76(v),44(g) 47(v) 23. BD ( 1) C 5- H 9 1.98231 -0.44865 43(v),39(v) 24. BD ( 1) C 5- H 10 1.98246 -0.45106 29(v),35(v) 25. BD ( 1) C 6- H 7 1.98237 -0.45045 41(v),30(v) 26. BD ( 1) C 6- H 8 1.98270 -0.45274 37(v),28(v),48(v) 27. BD ( 1) O 14- H 15 1.98866 -0.67389 28(v),56(v),57(v) ------ non-Lewis ---------------------------------- 28. BD*( 1) C 1- C 2 0.02860 0.43163 29. BD*( 1) C 1- C 6 0.01188 0.39449 30. BD*( 1) C 1- H 16 0.01728 0.45098 31. BD*( 1) C 1- H 17 0.01359 0.45901 32. BD*( 1) C 2- C 3 0.02103 0.67949 33. BD*( 2) C 2- C 3 0.16321 0.06631 34. BD*( 1) C 2- O 14 0.02768 0.36072 35. BD*( 1) C 3- C 4 0.01498 0.44271 36. BD*( 1) C 3- H 13 0.01344 0.48053 37. BD*( 1) C 4- C 5 0.01249 0.39631 38. BD*( 1) C 4- H 11 0.01391 0.46342 39. BD*( 1) C 4- H 12 0.02035 0.45394 40. BD*( 1) C 5- C 6 0.01519 0.39538 41. BD*( 1) C 5- H 9 0.01435 0.45926 42. BD*( 1) C 5- H 10 0.01054 0.47090 43. BD*( 1) C 6- H 7 0.01412 0.45889 44. BD*( 1) C 6- H 8 0.01039 0.47074 45. BD*( 1) O 14- H 15 0.00923 0.43084 46. RY ( 1) C 1 0.00357 0.86589 47. RY ( 2) C 1 0.00189 1.02874 48. RY ( 3) C 1 0.00113 0.95139 49. RY ( 4) C 1 0.00039 1.86820 50. RY ( 5) C 1 0.00026 1.80176 51. RY ( 6) C 1 0.00010 2.16698 52. RY ( 7) C 1 0.00003 2.38666 53. RY ( 8) C 1 0.00002 2.84538 54. RY ( 9) C 1 0.00001 1.96671 55. RY (10) C 1 0.00000 2.61797 56. RY ( 1) C 2 0.00636 0.86440 57. RY ( 2) C 2 0.00267 1.28987 58. RY ( 3) C 2 0.00200 1.90371 59. RY ( 4) C 2 0.00178 1.05899 60. RY ( 5) C 2 0.00123 1.61769 61. RY ( 6) C 2 0.00063 2.01817 62. RY ( 7) C 2 0.00019 2.08458 63. RY ( 8) C 2 0.00007 3.84377 64. RY ( 9) C 2 0.00002 1.83553 65. RY (10) C 2 0.00001 2.24289 66. RY ( 1) C 3 0.00360 1.08017 67. RY ( 2) C 3 0.00215 0.78319 68. RY ( 3) C 3 0.00147 0.96829 69. RY ( 4) C 3 0.00038 1.26734 70. RY ( 5) C 3 0.00012 2.26706 71. RY ( 6) C 3 0.00010 1.90691 72. RY ( 7) C 3 0.00004 2.49483 73. RY ( 8) C 3 0.00001 2.33774 74. RY ( 9) C 3 0.00001 2.84581 75. RY (10) C 3 0.00000 2.50751 76. RY ( 1) C 4 0.00312 0.95226 77. RY ( 2) C 4 0.00153 1.05672 78. RY ( 3) C 4 0.00118 0.83695 79. RY ( 4) C 4 0.00049 1.93600 80. RY ( 5) C 4 0.00022 1.75369 81. RY ( 6) C 4 0.00005 2.51926 82. RY ( 7) C 4 0.00001 2.51890 83. RY ( 8) C 4 0.00001 2.59562 84. RY ( 9) C 4 0.00001 2.34734 85. RY (10) C 4 0.00000 1.94365 86. RY ( 1) C 5 0.00365 1.10550 87. RY ( 2) C 5 0.00126 1.00625 88. RY ( 3) C 5 0.00066 0.79939 89. RY ( 4) C 5 0.00031 1.69243 90. RY ( 5) C 5 0.00020 1.91610 91. RY ( 6) C 5 0.00012 2.23777 92. RY ( 7) C 5 0.00008 2.07916 93. RY ( 8) C 5 0.00001 1.86129 94. RY ( 9) C 5 0.00001 2.02773 95. RY (10) C 5 0.00000 3.68111 96. RY ( 1) C 6 0.00376 1.10354 97. RY ( 2) C 6 0.00130 1.00353 98. RY ( 3) C 6 0.00069 0.82579 99. RY ( 4) C 6 0.00035 1.66738 100. RY ( 5) C 6 0.00020 1.89627 101. RY ( 6) C 6 0.00009 2.08891 102. RY ( 7) C 6 0.00008 2.30818 103. RY ( 8) C 6 0.00001 2.08770 104. RY ( 9) C 6 0.00001 1.96099 105. RY (10) C 6 0.00000 3.48031 106. RY ( 1) H 7 0.00165 0.67687 107. RY ( 1) H 8 0.00118 0.65745 108. RY ( 1) H 9 0.00176 0.67833 109. RY ( 1) H 10 0.00123 0.65944 110. RY ( 1) H 11 0.00132 0.66534 111. RY ( 1) H 12 0.00180 0.67706 112. RY ( 1) H 13 0.00119 0.62916 113. RY ( 1) O 14 0.00141 1.02649 114. RY ( 2) O 14 0.00136 1.25307 115. RY ( 3) O 14 0.00011 1.74141 116. RY ( 4) O 14 0.00003 1.61152 117. RY ( 5) O 14 0.00002 2.60940 118. RY ( 6) O 14 0.00001 1.77945 119. RY ( 7) O 14 0.00000 2.34430 120. RY ( 8) O 14 0.00000 2.74528 121. RY ( 9) O 14 0.00000 1.87999 122. RY (10) O 14 0.00000 2.40615 123. RY ( 1) H 15 0.00168 0.66136 124. RY ( 1) H 16 0.00183 0.67446 125. RY ( 1) H 17 0.00185 0.66475 ------------------------------- Total Lewis 53.49968 ( 99.0735%) Valence non-Lewis 0.43227 ( 0.8005%) Rydberg non-Lewis 0.06806 ( 0.1260%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 3 initial TOPO matrices: NLS = 1; NBI = 2; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 4/4 0.06294516 4 4 0 42 0 1.993 1.084 2 32/61 0.05999179 33 62 0 0 0 0.188 0.069 QPNRT(32/61): D(0)=0.06332924; D(w)=0.05999179; dbmax=0.188; dbrms=0.069 Timing(sec): search=0.97; Gram matrix=0.07; minimize=0.01; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 1 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 4. C 0 0 1 0 1 0 0 0 0 0 1 1 0 0 0 0 0 5. C 0 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. O 0 1 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 47.57 2 14.16 ( C 2- C 3), C 2- O 14, C 3, ( O 14) 3 4.68 ( C 2- C 3), C 3- C 4, ( C 4- H 12), C 2 4 3.01 ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 2 5 2.61 C 4- C 5, ( C 4- H 12), ( C 5- H 9), H 12 6 2.30 C 1- C 6, ( C 1- H 16), ( C 6- H 7), H 7 7 2.22 C 5- C 6, ( C 5- H 9), ( C 6- H 7), H 9 8 1.85 C 2- C 3, ( C 2- O 14), ( C 3- C 4), O 14 9 1.61 C 1- C 6, ( C 1- H 17), ( C 5- C 6), C 5 10 1.58 C 1- C 6, ( C 1- H 16), ( C 6- H 7), H 16 11 1.58 ( C 1- C 6), C 5- C 6, ( C 5- H 10), C 1 12 1.45 ( C 1- C 2), C 2- C 3, ( C 3- H 13), H 13 13 1.44 ( C 4- C 5), C 5- C 6, ( C 6- H 8), C 4 14 1.30 ( C 1- C 6), C 5- C 6, ( C 5- H 10), H 10 15 1.25 ( C 1- C 2), ( C 2- C 3), C 1, C 2 16 1.21 ( C 1- C 2), C 2- C 3, ( C 3- H 13), C 1 17 1.17 ( C 4- C 5), C 5- C 6, ( C 6- H 8), H 8 18 1.16 C 3- C 4, ( C 3- H 13), ( C 4- C 5), C 5 19 1.11 ( C 2- C 3), ( C 3- C 4), C 3, C 4 20 0.90 C 1- C 6, ( C 1- H 17), ( C 5- C 6), H 17 21 0.72 C 2- C 3, ( C 2- O 14), ( C 3- C 4), C 4 22 0.67 C 4- C 5, ( C 4- H 11), ( C 5- C 6), H 11 23 0.61 ( C 1- C 2), C 1- C 6, ( C 6- H 8), C 2 24 0.59 ( C 3- C 4), C 4- C 5, ( C 5- H 10), H 10 25 0.59 ( C 1- C 2), ( C 2- C 3), C 2, C 3 26 0.57 C 4- C 5, ( C 4- H 11), ( C 5- C 6), C 6 27 0.44 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 28 0.42 ( C 2- C 3), ( C 3- C 4), C 2, C 3 29 0.40 C 5- C 6, ( C 5- H 9), ( C 6- H 7), H 7 30 0.40 ( C 1- C 2), C 2- O 14, ( O 14- H 15), H 15 31 0.31 ( C 1- C 2), C 2- O 14, ( O 14- H 15), C 1 others 0.09 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0435 0.9383 0.0000 0.0000 0.0000 1.0448 0.0000 0.0000 0.0000 c --- 0.9303 0.0000 0.0000 0.0000 1.0036 0.0000 0.0000 0.0000 i --- 0.0080 0.0000 0.0000 0.0000 0.0412 0.0000 0.0000 0.0000 2. C t 0.9383 0.1056 1.8045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9303 --- 1.6952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0080 --- 0.1093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.8045 0.1628 1.0372 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.6952 --- 1.0007 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1093 --- 0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0372 0.0328 1.0112 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.0007 --- 0.9901 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0365 --- 0.0211 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0112 0.0278 1.0392 0.0000 0.0000 0.9476 c 0.0000 0.0000 0.0000 0.9901 --- 0.9926 0.0000 0.0000 0.7259 i 0.0000 0.0000 0.0000 0.0211 --- 0.0466 0.0000 0.0000 0.2218 6. C t 1.0448 0.0000 0.0000 0.0000 1.0392 0.0057 0.9349 0.9677 0.0000 c 1.0036 0.0000 0.0000 0.0000 0.9926 --- 0.7144 0.7310 0.0000 i 0.0412 0.0000 0.0000 0.0000 0.0466 --- 0.2205 0.2368 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9349 0.0270 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7144 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2205 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9677 0.0000 0.0117 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7310 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2368 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9476 0.0000 0.0000 0.0000 0.0222 c 0.0000 0.0000 0.0000 0.0000 0.7259 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2218 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9652 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7310 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2343 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9575 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7226 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2348 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.9270 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7047 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2223 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. O t 0.0000 1.1221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9611 0.9749 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7217 0.7274 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2394 0.2475 2. C t 0.0000 0.0000 0.0000 0.0000 1.1221 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6582 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.4639 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.9618 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7414 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2204 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9575 0.9270 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7226 0.7047 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2348 0.2223 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0145 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 14. O t 0.0000 0.0000 0.0000 0.0000 1.8778 0.9929 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.4919 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.5010 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.9929 0.0040 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.4919 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.5010 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0158 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9192 3.3830 0.5361 7.9253 2. C 3.8650 3.2838 0.5811 7.9411 3. C 3.8035 3.4373 0.3662 7.9325 4. C 3.9329 3.4181 0.5148 7.9313 5. C 3.9633 3.4395 0.5238 7.9820 6. C 3.9867 3.4415 0.5451 7.9848 7. H 0.9349 0.7144 0.2205 1.9239 8. H 0.9677 0.7310 0.2368 1.9589 9. H 0.9476 0.7259 0.2218 1.9398 10. H 0.9652 0.7310 0.2343 1.9683 11. H 0.9575 0.7226 0.2348 1.9284 12. H 0.9270 0.7047 0.2223 1.9063 13. H 0.9618 0.7414 0.2204 1.9526 14. O 2.1150 1.1502 0.9649 7.9856 15. H 0.9929 0.4919 0.5010 1.9937 16. H 0.9611 0.7217 0.2394 1.9540 17. H 0.9749 0.7274 0.2475 1.9677 $NRTSTR STR ! Wgt=47.57%; rhoNL=0.50032; D(0)=0.06333 LONE 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=14.16%; rhoNL=1.21237; D(0)=0.09852 LONE 3 1 14 1 END BOND S 1 2 S 1 6 S 1 16 S 1 17 S 2 3 D 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=4.68%; rhoNL=2.09700; D(0)=0.12955 LONE 2 1 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=3.01%; rhoNL=2.13000; D(0)=0.13057 LONE 2 1 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=2.61%; rhoNL=2.36318; D(0)=0.13753 LONE 12 1 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 11 S 5 6 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=2.30%; rhoNL=2.35474; D(0)=0.13728 LONE 7 1 14 2 END BOND S 1 2 D 1 6 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 8 S 14 15 END END STR ! Wgt=2.22%; rhoNL=2.36027; D(0)=0.13744 LONE 9 1 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 D 5 6 S 5 10 S 6 8 S 14 15 END END STR ! Wgt=1.85%; rhoNL=2.08703; D(0)=0.12925 LONE 14 3 END BOND S 1 2 S 1 6 S 1 16 S 1 17 T 2 3 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=1.61%; rhoNL=2.19275; D(0)=0.13248 LONE 5 1 14 2 END BOND S 1 2 D 1 6 S 1 16 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=1.58%; rhoNL=2.36976; D(0)=0.13772 LONE 14 2 16 1 END BOND S 1 2 D 1 6 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 8 S 14 15 END END STR ! Wgt=1.58%; rhoNL=2.18786; D(0)=0.13233 LONE 1 1 14 2 END BOND S 1 2 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 D 5 6 S 5 9 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=1.45%; rhoNL=2.41736; D(0)=0.13909 LONE 13 1 14 2 END BOND S 1 6 S 1 16 S 1 17 T 2 3 S 2 14 S 3 4 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=1.44%; rhoNL=2.19604; D(0)=0.13258 LONE 4 1 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 11 S 4 12 D 5 6 S 5 9 S 5 10 S 6 7 S 14 15 END END STR ! Wgt=1.30%; rhoNL=2.43754; D(0)=0.13967 LONE 10 1 14 2 END BOND S 1 2 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 D 5 6 S 5 9 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=1.25%; rhoNL=2.37864; D(0)=0.13798 LONE 1 1 2 1 14 2 END BOND S 1 6 S 1 16 S 1 17 S 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=1.21%; rhoNL=2.18165; D(0)=0.13214 LONE 1 1 14 2 END BOND S 1 6 S 1 16 S 1 17 T 2 3 S 2 14 S 3 4 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=1.17%; rhoNL=2.44162; D(0)=0.13979 LONE 8 1 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 11 S 4 12 D 5 6 S 5 9 S 5 10 S 6 7 S 14 15 END END STR ! Wgt=1.16%; rhoNL=2.22457; D(0)=0.13343 LONE 5 1 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 D 2 3 S 2 14 D 3 4 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=1.11%; rhoNL=2.40735; D(0)=0.13880 LONE 3 1 4 1 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 S 2 3 S 2 14 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END $END NBO analysis completed in 1.71 CPU seconds (2 wall seconds) Maximum scratch memory used by NBO was 53267750 words (406.40 MB) Maximum scratch memory used by G16NBO was 32657 words (0.25 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556917/Gau-19378.EUF" Read unf file /scratch/webmo-13362/556917/Gau-19378.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C6H10O cyclohexanone enol in water NAtoms= 17 NBasis= 125 NBsUse= 125 ICharg= 0 Multip= 1 NE= 54 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 4000 NRI=1 N= 17 Recovered energy= -309.872156890 dipole= -0.160016046027 0.403898835773 0.001251726467 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C6H10O1\BESSELMAN\18-Jan-2021\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent= Water) Geom=Connectivity\\C6H10O cyclohexanone enol in water\\0,1\C\C, 1,1.505645734\C,2,1.340439926,1,124.2089167\C,3,1.511078122,2,122.8787 859,1,1.11950879,0\C,4,1.537126466,3,112.0196858,2,14.4997918,0\C,1,1. 536371303,2,111.7199565,3,14.08801003,0\H,6,1.098761795,1,109.2865665, 2,76.18515244,0\H,6,1.096314029,1,109.7560445,2,-167.0231457,0\H,5,1.0 99062626,4,109.3205566,3,75.57892241,0\H,5,1.096707442,4,110.0624581,3 ,-167.3322826,0\H,4,1.098907777,3,109.761188,2,136.7408536,0\H,4,1.102 267166,3,110.0423034,2,-107.6779937,0\H,3,1.090673126,2,119.3779301,1, -178.821293,0\O,2,1.376489717,3,124.2225276,4,-178.5045752,0\H,14,0.97 2429008,2,108.6754468,3,2.04267786,0\H,1,1.100365441,2,108.9871698,3,- 108.2872295,0\H,1,1.097904348,2,108.767482,3,136.7052781,0\\Version=ES 64L-G16RevC.01\State=1-A\HF=-309.8721569\RMSD=2.143e-09\Dipole=0.31992 89,0.03235,0.29213\Quadrupole=-2.4067692,-1.3482754,3.7550446,-0.13801 51,-1.6001589,0.096698\PG=C01 [X(C6H10O1)]\\@ The archive entry for this job was punched. ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 3 minutes 53.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 20:48:50 2021.