Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556528/Gau-15238.inp" -scrdir="/scratch/webmo-13362/556528/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15239. 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 30-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=eth anol) 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=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; -------------------------------------------- C8H7O(-1) acetophenone enolate C1 in ethanol -------------------------------------------- Symbolic Z-matrix: Charge = -1 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 C 3 B9 2 A8 1 D7 0 C 10 B10 3 A9 2 D8 0 H 11 B11 10 A10 3 D9 0 H 11 B12 10 A11 3 D10 0 O 10 B13 3 A12 2 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.39586 B2 1.40457 B3 1.40688 B4 1.39621 B5 1.39887 B6 1.08739 B7 1.08813 B8 1.08637 B9 1.52845 B10 1.38159 B11 1.08865 B12 1.08495 B13 1.28451 B14 1.08555 B15 1.0884 A1 121.67064 A2 117.33022 A3 121.345 A4 120.39704 A5 120.39602 A6 119.65658 A7 119.64015 A8 117.82583 A9 117.73083 A10 119.60677 A11 123.27189 A12 115.95201 A13 121.27828 A14 119.89285 D1 1.35389 D2 -1.04606 D3 0.14895 D4 179.98482 D5 179.70275 D6 177.7298 D7 -179.48109 D8 164.45356 D9 -179.16961 D10 -2.63467 D11 -14.59471 D12 179.04978 D13 179.45833 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 1.395855 3 6 0 1.195405 0.000000 2.133307 4 6 0 2.401163 0.029531 1.409026 5 6 0 2.409788 0.035946 0.012855 6 6 0 1.207830 0.016056 -0.702494 7 1 0 1.214562 0.021301 -1.789855 8 1 0 3.358347 0.063917 -0.519580 9 1 0 3.347134 0.067965 1.941806 10 6 0 1.092945 -0.012242 3.658268 11 6 0 2.226910 -0.340160 4.376175 12 1 0 2.184717 -0.371523 5.463557 13 1 0 3.164087 -0.626513 3.910544 14 8 0 -0.061304 0.269550 4.146386 15 1 0 -0.927764 0.003054 1.959466 16 1 0 -0.943552 -0.008920 -0.542434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395855 0.000000 3 C 2.445402 1.404574 0.000000 4 C 2.784207 2.401380 1.406878 0.000000 5 C 2.410091 2.778680 2.443836 1.396213 0.000000 6 C 1.397358 2.421194 2.835874 2.425437 1.398866 7 H 2.163145 3.409452 3.923267 3.411881 2.162994 8 H 3.398903 3.866713 3.423480 2.153348 1.088133 9 H 3.870211 3.392048 2.161302 1.086367 2.144876 10 C 3.818062 2.512606 1.528448 2.602357 3.876265 11 C 4.921965 3.735926 2.492021 2.995164 4.383316 12 H 5.895886 4.632194 3.493900 4.080063 5.470543 13 H 5.069154 4.089942 2.725215 2.696300 4.024897 14 O 4.155591 2.764387 2.388402 3.689782 4.821509 15 H 2.168009 1.085547 2.130277 3.374231 3.863888 16 H 1.088395 2.155768 3.425610 3.872569 3.399301 6 7 8 9 10 6 C 0.000000 7 H 1.087394 0.000000 8 H 2.158813 2.492233 0.000000 9 H 3.401712 4.298294 2.461416 0.000000 10 C 4.362367 5.449583 4.753131 2.834438 0.000000 11 C 5.192138 6.259028 5.041017 2.710649 1.381592 12 H 6.254975 7.328540 6.112688 3.734581 2.140121 13 H 5.051728 6.059278 4.487809 2.095646 2.174994 14 O 5.018626 6.076876 5.788570 4.064266 1.284507 15 H 3.412765 4.318252 4.951780 4.275427 2.639967 16 H 2.157472 2.492876 4.302576 4.958563 4.668321 11 12 13 14 15 11 C 0.000000 12 H 1.088652 0.000000 13 H 1.084948 1.853655 0.000000 14 O 2.379174 2.681515 3.355846 0.000000 15 H 3.988765 4.701755 4.576713 2.367360 0.000000 16 H 5.861251 6.781554 6.089592 4.779220 2.501978 16 16 H 0.000000 Stoichiometry C8H7O(1-) Framework group C1[X(C8H7O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852196 -1.185784 0.115795 2 6 0 0.456592 -1.176525 0.090985 3 6 0 -0.271233 0.020403 -0.011303 4 6 0 0.463002 1.215751 -0.117826 5 6 0 1.859101 1.214612 -0.100050 6 6 0 2.564433 0.012782 0.022165 7 1 0 3.651742 0.011891 0.035760 8 1 0 2.399456 2.154875 -0.189241 9 1 0 -0.061507 2.159718 -0.236189 10 6 0 -1.796944 -0.070738 -0.018558 11 6 0 -2.511366 1.089298 0.211037 12 1 0 -3.599428 1.056781 0.226128 13 1 0 -2.043309 2.042145 0.434907 14 8 0 -2.289287 -1.239555 -0.222086 15 1 0 -0.114233 -2.098164 0.147136 16 1 0 2.386885 -2.129608 0.204722 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7855417 1.2312248 0.9368779 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 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 **** 11 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 **** 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 **** There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.8002301790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.852196 -1.185784 0.115795 2 C 2 1.9255 1.100 0.456592 -1.176525 0.090985 3 C 3 1.9255 1.100 -0.271233 0.020403 -0.011303 4 C 4 1.9255 1.100 0.463002 1.215751 -0.117826 5 C 5 1.9255 1.100 1.859101 1.214612 -0.100050 6 C 6 1.9255 1.100 2.564433 0.012782 0.022165 7 H 7 1.4430 1.100 3.651742 0.011891 0.035760 8 H 8 1.4430 1.100 2.399456 2.154875 -0.189241 9 H 9 1.4430 1.100 -0.061507 2.159718 -0.236189 10 C 10 1.9255 1.100 -1.796944 -0.070738 -0.018558 11 C 11 1.9255 1.100 -2.511366 1.089298 0.211037 12 H 12 1.4430 1.100 -3.599428 1.056781 0.226128 13 H 13 1.4430 1.100 -2.043309 2.042145 0.434907 14 O 14 1.7500 1.100 -2.289287 -1.239555 -0.222086 15 H 15 1.4430 1.100 -0.114233 -2.098164 0.147136 16 H 16 1.4430 1.100 2.386885 -2.129608 0.204722 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 4.67D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 5922075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1372. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1384 212. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1372. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1276 355. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -384.371155385 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0095 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.02137 -10.18144 -10.17340 -10.17273 -10.17221 Alpha occ. eigenvalues -- -10.16797 -10.16385 -10.16100 -10.09893 -0.91103 Alpha occ. eigenvalues -- -0.82833 -0.72886 -0.72163 -0.65525 -0.58417 Alpha occ. eigenvalues -- -0.57393 -0.50732 -0.46959 -0.42449 -0.42076 Alpha occ. eigenvalues -- -0.40226 -0.39653 -0.35681 -0.34696 -0.34005 Alpha occ. eigenvalues -- -0.31489 -0.30026 -0.29832 -0.23328 -0.22019 Alpha occ. eigenvalues -- -0.16971 -0.13346 Alpha virt. eigenvalues -- 0.00821 0.01831 0.11287 0.12142 0.15210 Alpha virt. eigenvalues -- 0.16982 0.18771 0.19734 0.20587 0.21156 Alpha virt. eigenvalues -- 0.24511 0.29000 0.31770 0.32633 0.33667 Alpha virt. eigenvalues -- 0.37658 0.38460 0.43586 0.51163 0.53631 Alpha virt. eigenvalues -- 0.56420 0.56731 0.58089 0.59460 0.60831 Alpha virt. eigenvalues -- 0.61162 0.61411 0.62569 0.63443 0.64341 Alpha virt. eigenvalues -- 0.66275 0.67421 0.69954 0.70334 0.72951 Alpha virt. eigenvalues -- 0.75213 0.79737 0.83755 0.84895 0.85442 Alpha virt. eigenvalues -- 0.86340 0.88146 0.91583 0.92339 0.95553 Alpha virt. eigenvalues -- 0.95886 0.99135 1.00733 1.02747 1.07012 Alpha virt. eigenvalues -- 1.08708 1.10467 1.13185 1.17452 1.19845 Alpha virt. eigenvalues -- 1.22037 1.23803 1.26147 1.29763 1.38004 Alpha virt. eigenvalues -- 1.43009 1.44935 1.45671 1.48358 1.50678 Alpha virt. eigenvalues -- 1.51317 1.52048 1.54078 1.70823 1.74363 Alpha virt. eigenvalues -- 1.79605 1.81860 1.84295 1.87429 1.91411 Alpha virt. eigenvalues -- 1.91571 1.94721 1.96214 1.99838 2.04255 Alpha virt. eigenvalues -- 2.07048 2.07827 2.13978 2.15677 2.16063 Alpha virt. eigenvalues -- 2.17097 2.19861 2.22815 2.29284 2.30937 Alpha virt. eigenvalues -- 2.33184 2.38937 2.45231 2.49573 2.59461 Alpha virt. eigenvalues -- 2.61852 2.62527 2.66002 2.68474 2.71663 Alpha virt. eigenvalues -- 2.77281 2.78412 2.81542 2.91168 2.98989 Alpha virt. eigenvalues -- 3.10094 3.18689 3.43873 4.02657 4.10423 Alpha virt. eigenvalues -- 4.13474 4.15906 4.25341 4.34841 4.36817 Alpha virt. eigenvalues -- 4.56188 4.74611 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.02137 -10.18144 -10.17340 -10.17273 -10.17221 1 1 C 1S 0.00000 -0.00003 0.09347 0.73261 -0.66309 2 2S 0.00002 -0.00010 0.00457 0.03629 -0.03374 3 2PX -0.00002 0.00004 -0.00006 -0.00011 -0.00005 4 2PY -0.00002 0.00001 -0.00013 -0.00004 -0.00035 5 2PZ 0.00001 0.00001 0.00001 0.00000 0.00003 6 3S -0.00005 0.00109 -0.00298 -0.00755 0.02053 7 3PX 0.00047 -0.00086 0.00117 0.00094 -0.00250 8 3PY 0.00071 0.00005 -0.00087 0.00008 0.00650 9 3PZ -0.00011 -0.00003 0.00009 0.00001 -0.00061 10 4XX -0.00002 0.00001 -0.00094 -0.00698 0.00590 11 4YY 0.00001 -0.00001 -0.00089 -0.00706 0.00591 12 4ZZ 0.00002 -0.00004 -0.00093 -0.00715 0.00617 13 4XY -0.00001 -0.00001 -0.00002 -0.00003 -0.00015 14 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 15 4YZ -0.00000 -0.00001 -0.00000 -0.00001 0.00002 16 2 C 1S 0.00001 -0.00000 0.00177 0.01707 -0.01603 17 2S 0.00007 -0.00014 -0.00015 0.00048 -0.00020 18 2PX -0.00000 0.00003 -0.00006 -0.00029 0.00023 19 2PY 0.00000 0.00006 -0.00004 -0.00002 0.00003 20 2PZ -0.00002 -0.00002 0.00000 -0.00000 0.00000 21 3S -0.00180 0.00183 0.00264 0.00302 -0.01012 22 3PX 0.00088 -0.00152 0.00122 0.00117 -0.00363 23 3PY -0.00179 0.00105 0.00122 0.00023 -0.00400 24 3PZ 0.00029 -0.00014 -0.00007 -0.00001 0.00025 25 4XX 0.00003 -0.00000 -0.00003 -0.00041 0.00048 26 4YY -0.00008 0.00010 -0.00004 -0.00031 0.00033 27 4ZZ 0.00003 -0.00006 -0.00011 -0.00028 0.00035 28 4XY 0.00004 -0.00004 0.00001 0.00005 -0.00001 29 4XZ -0.00001 0.00001 0.00000 -0.00001 0.00000 30 4YZ 0.00002 -0.00003 -0.00001 0.00000 0.00000 31 3 C 1S -0.00001 0.00590 0.00119 -0.00021 -0.00117 32 2S 0.00005 0.00007 0.00010 -0.00008 -0.00034 33 2PX -0.00002 0.00028 -0.00005 -0.00006 -0.00004 34 2PY 0.00007 -0.00011 -0.00001 -0.00001 0.00000 35 2PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 36 3S 0.00015 0.00587 -0.00285 0.00032 0.00615 37 3PX 0.00158 -0.00296 -0.00162 0.00095 0.00449 38 3PY -0.00306 0.00467 -0.00047 0.00082 -0.00026 39 3PZ -0.00001 -0.00001 0.00001 -0.00003 0.00002 40 4XX -0.00009 -0.00059 0.00001 0.00000 -0.00003 41 4YY -0.00002 -0.00029 0.00003 0.00005 -0.00001 42 4ZZ -0.00001 -0.00024 -0.00000 -0.00003 -0.00008 43 4XY -0.00007 -0.00007 0.00001 -0.00001 0.00001 44 4XZ 0.00002 -0.00005 0.00000 -0.00000 -0.00000 45 4YZ -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 46 4 C 1S 0.00000 0.00004 0.04682 -0.01639 -0.01066 47 2S -0.00001 0.00008 0.00171 -0.00070 -0.00016 48 2PX -0.00004 0.00011 -0.00035 0.00007 0.00005 49 2PY -0.00004 0.00004 0.00004 0.00002 -0.00002 50 2PZ 0.00001 0.00004 -0.00001 -0.00000 0.00000 51 3S 0.00099 -0.00352 0.00699 -0.00286 -0.00721 52 3PX -0.00085 0.00106 0.00274 -0.00071 -0.00248 53 3PY -0.00030 0.00137 -0.00214 0.00105 0.00347 54 3PZ 0.00010 -0.00036 0.00025 -0.00012 -0.00037 55 4XX 0.00005 -0.00008 -0.00080 0.00032 0.00023 56 4YY 0.00002 0.00009 -0.00064 0.00022 0.00017 57 4ZZ 0.00002 -0.00002 -0.00066 0.00019 0.00023 58 4XY 0.00004 -0.00005 -0.00005 0.00000 -0.00001 59 4XZ -0.00001 0.00001 0.00000 0.00000 0.00000 60 4YZ -0.00002 0.00001 -0.00000 -0.00000 0.00000 61 5 C 1S 0.00001 -0.00009 0.93613 -0.27665 -0.17384 62 2S 0.00003 -0.00016 0.04670 -0.01419 -0.00926 63 2PX 0.00000 -0.00002 -0.00010 -0.00008 -0.00006 64 2PY -0.00001 0.00004 -0.00007 0.00028 0.00023 65 2PZ 0.00000 -0.00001 0.00000 -0.00003 -0.00002 66 3S 0.00007 0.00117 -0.01560 0.00783 0.01289 67 3PX -0.00024 -0.00019 0.00208 -0.00022 -0.00189 68 3PY 0.00029 -0.00122 0.00276 -0.00248 -0.00532 69 3PZ -0.00006 0.00021 -0.00023 0.00023 0.00048 70 4XX -0.00001 0.00003 -0.00877 0.00239 0.00136 71 4YY -0.00000 -0.00001 -0.00882 0.00243 0.00131 72 4ZZ 0.00002 -0.00006 -0.00902 0.00254 0.00148 73 4XY 0.00000 0.00000 -0.00003 0.00010 0.00012 74 4XZ 0.00000 -0.00001 0.00001 -0.00001 -0.00001 75 4YZ 0.00000 -0.00001 -0.00002 0.00002 0.00002 76 6 C 1S 0.00000 0.00002 0.31321 0.60958 0.71833 77 2S 0.00001 0.00003 0.01503 0.03026 0.03656 78 2PX 0.00000 0.00002 0.00017 -0.00003 -0.00035 79 2PY 0.00001 -0.00002 -0.00022 0.00026 -0.00012 80 2PZ -0.00001 0.00001 0.00002 -0.00003 0.00000 81 3S -0.00031 -0.00093 0.00288 -0.00793 -0.02160 82 3PX 0.00003 0.00061 -0.00272 0.00116 0.00725 83 3PY 0.00043 -0.00049 0.00129 -0.00157 0.00074 84 3PZ -0.00001 0.00002 -0.00015 0.00017 0.00006 85 4XX 0.00000 -0.00000 -0.00317 -0.00580 -0.00651 86 4YY -0.00000 -0.00000 -0.00334 -0.00582 -0.00624 87 4ZZ 0.00000 -0.00000 -0.00322 -0.00593 -0.00669 88 4XY -0.00001 0.00002 0.00007 -0.00008 0.00004 89 4XZ -0.00000 0.00000 -0.00000 0.00001 -0.00000 90 4YZ -0.00000 -0.00000 0.00001 -0.00001 -0.00005 91 7 H 1S 0.00001 -0.00002 -0.00011 -0.00028 -0.00039 92 2S 0.00001 -0.00013 0.00114 0.00092 -0.00010 93 8 H 1S -0.00001 0.00006 -0.00044 0.00011 0.00015 94 2S -0.00006 0.00036 0.00109 -0.00004 0.00074 95 9 H 1S -0.00003 0.00001 0.00000 -0.00000 -0.00012 96 2S -0.00012 -0.00000 0.00067 -0.00018 -0.00093 97 10 C 1S -0.00005 0.99298 0.00003 -0.00002 -0.00002 98 2S 0.00031 0.04879 -0.00006 -0.00004 -0.00001 99 2PX -0.00009 0.00007 -0.00002 0.00000 0.00005 100 2PY -0.00023 -0.00053 -0.00000 0.00002 -0.00002 101 2PZ -0.00005 -0.00009 0.00000 0.00000 -0.00000 102 3S -0.00133 -0.01306 -0.00038 0.00048 0.00146 103 3PX 0.00210 -0.00351 0.00009 0.00058 0.00047 104 3PY 0.00508 -0.00780 0.00018 -0.00043 0.00042 105 3PZ 0.00080 -0.00125 -0.00001 -0.00003 0.00005 106 4XX -0.00014 -0.00897 -0.00001 0.00002 0.00002 107 4YY -0.00054 -0.00815 -0.00004 -0.00000 0.00004 108 4ZZ -0.00014 -0.00922 -0.00003 -0.00001 0.00001 109 4XY -0.00018 0.00020 0.00001 -0.00002 0.00000 110 4XZ -0.00004 0.00006 -0.00000 0.00001 -0.00001 111 4YZ -0.00008 0.00023 -0.00000 0.00000 0.00001 112 11 C 1S -0.00000 0.00346 -0.00001 0.00000 0.00000 113 2S 0.00005 -0.00025 -0.00004 -0.00000 -0.00000 114 2PX 0.00001 -0.00017 -0.00003 0.00002 0.00000 115 2PY 0.00004 0.00019 -0.00001 -0.00000 0.00003 116 2PZ 0.00001 0.00004 0.00000 -0.00000 0.00000 117 3S -0.00171 0.00695 0.00009 0.00034 -0.00030 118 3PX -0.00157 0.00349 0.00015 -0.00009 -0.00016 119 3PY -0.00021 -0.00096 -0.00006 -0.00020 0.00006 120 3PZ -0.00001 -0.00024 -0.00002 -0.00005 0.00003 121 4XX -0.00002 -0.00020 -0.00001 0.00000 0.00001 122 4YY -0.00003 -0.00042 0.00001 0.00000 -0.00001 123 4ZZ -0.00002 -0.00013 -0.00003 0.00000 -0.00000 124 4XY -0.00002 0.00007 -0.00000 0.00000 0.00001 125 4XZ -0.00001 0.00002 -0.00001 0.00000 0.00001 126 4YZ -0.00001 -0.00005 0.00001 0.00000 -0.00000 127 12 H 1S -0.00007 0.00006 0.00001 -0.00002 -0.00000 128 2S -0.00052 0.00075 0.00009 -0.00007 -0.00002 129 13 H 1S 0.00016 -0.00033 -0.00001 0.00001 0.00001 130 2S 0.00051 -0.00104 0.00001 0.00006 0.00003 131 14 O 1S 0.99270 0.00010 -0.00001 -0.00000 0.00000 132 2S 0.02534 0.00103 -0.00004 -0.00002 0.00001 133 2PX 0.00031 -0.00003 0.00000 -0.00001 0.00002 134 2PY 0.00079 -0.00005 -0.00000 -0.00000 -0.00001 135 2PZ 0.00013 0.00000 -0.00000 -0.00000 0.00000 136 3S 0.01530 -0.00647 0.00027 -0.00007 0.00006 137 3PX 0.00081 -0.00106 0.00000 -0.00002 -0.00007 138 3PY 0.00171 -0.00252 0.00009 -0.00000 0.00001 139 3PZ 0.00035 -0.00048 0.00003 -0.00000 -0.00001 140 4XX -0.00821 0.00056 -0.00003 -0.00000 -0.00000 141 4YY -0.00798 0.00001 -0.00001 -0.00001 -0.00000 142 4ZZ -0.00826 0.00083 -0.00003 -0.00003 0.00002 143 4XY 0.00014 -0.00040 0.00000 -0.00001 -0.00000 144 4XZ 0.00003 -0.00007 0.00000 0.00000 -0.00001 145 4YZ 0.00006 -0.00017 0.00001 0.00000 -0.00000 146 15 H 1S 0.00008 -0.00010 0.00005 -0.00005 -0.00011 147 2S -0.00070 -0.00007 0.00047 0.00007 -0.00106 148 16 H 1S 0.00004 -0.00001 -0.00009 -0.00031 0.00036 149 2S 0.00014 0.00016 -0.00005 0.00128 0.00011 6 7 8 9 10 O O O O O Eigenvalues -- -10.16797 -10.16385 -10.16100 -10.09893 -0.91103 1 1 C 1S 0.00038 -0.00288 -0.02380 -0.00000 -0.00631 2 2S -0.00023 -0.00008 -0.00186 -0.00001 0.01200 3 2PX 0.00002 0.00006 0.00035 0.00002 -0.00526 4 2PY -0.00002 -0.00000 -0.00007 0.00001 0.00280 5 2PZ 0.00000 -0.00000 0.00001 -0.00001 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4YY -0.01484 0.00000 0.00000 0.00000 0.00004 142 4ZZ -0.00836 0.00000 0.00000 0.00000 0.00012 143 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 145 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 146 15 H 1S -0.00012 -0.00021 -0.00021 -0.00001 -0.00000 147 2S 0.00591 0.01610 0.00519 0.00072 0.00010 148 16 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 149 2S -0.00000 0.00001 -0.00000 -0.00000 0.00000 141 142 143 144 145 141 4YY 0.00268 142 4ZZ 0.00005 0.00049 143 4XY 0.00000 -0.00000 0.00115 144 4XZ 0.00000 -0.00000 0.00000 0.00028 145 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00115 146 15 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 147 2S -0.00027 -0.00001 -0.00000 0.00001 -0.00000 148 16 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 149 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 146 147 148 149 146 15 H 1S 0.21415 147 2S 0.10920 0.18700 148 16 H 1S -0.00001 -0.00068 0.21698 149 2S -0.00084 -0.00371 0.11455 0.16031 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70720 3 2PX 0.76097 4 2PY 0.74750 5 2PZ 0.56442 6 3S 0.52910 7 3PX 0.18987 8 3PY 0.20643 9 3PZ 0.44290 10 4XX 0.00197 11 4YY 0.00847 12 4ZZ -0.02423 13 4XY 0.01394 14 4XZ 0.00541 15 4YZ 0.00310 16 2 C 1S 1.99192 17 2S 0.70704 18 2PX 0.76067 19 2PY 0.75833 20 2PZ 0.55755 21 3S 0.55304 22 3PX 0.16371 23 3PY 0.25974 24 3PZ 0.44300 25 4XX 0.00258 26 4YY 0.00768 27 4ZZ -0.02396 28 4XY 0.01391 29 4XZ 0.00498 30 4YZ 0.00281 31 3 C 1S 1.99201 32 2S 0.71519 33 2PX 0.76049 34 2PY 0.75620 35 2PZ 0.53927 36 3S 0.52130 37 3PX 0.17407 38 3PY 0.07179 39 3PZ 0.39787 40 4XX 0.00340 41 4YY -0.00057 42 4ZZ -0.02255 43 4XY 0.01349 44 4XZ 0.00559 45 4YZ 0.00560 46 4 C 1S 1.99191 47 2S 0.70653 48 2PX 0.75805 49 2PY 0.74967 50 2PZ 0.56725 51 3S 0.54314 52 3PX 0.18923 53 3PY 0.25576 54 3PZ 0.44270 55 4XX 0.00213 56 4YY 0.00886 57 4ZZ -0.02395 58 4XY 0.01355 59 4XZ 0.00525 60 4YZ 0.00288 61 5 C 1S 1.99190 62 2S 0.70748 63 2PX 0.75880 64 2PY 0.74742 65 2PZ 0.56709 66 3S 0.52826 67 3PX 0.19148 68 3PY 0.20965 69 3PZ 0.44409 70 4XX 0.00201 71 4YY 0.00845 72 4ZZ -0.02412 73 4XY 0.01373 74 4XZ 0.00545 75 4YZ 0.00311 76 6 C 1S 1.99188 77 2S 0.70675 78 2PX 0.74601 79 2PY 0.75786 80 2PZ 0.57249 81 3S 0.52432 82 3PX 0.22500 83 3PY 0.17768 84 3PZ 0.44595 85 4XX 0.01426 86 4YY -0.00040 87 4ZZ -0.02404 88 4XY 0.01054 89 4XZ 0.00199 90 4YZ 0.00616 91 7 H 1S 0.53271 92 2S 0.34047 93 8 H 1S 0.53305 94 2S 0.34084 95 9 H 1S 0.53387 96 2S 0.34180 97 10 C 1S 1.99212 98 2S 0.71200 99 2PX 0.69920 100 2PY 0.73420 101 2PZ 0.54253 102 3S 0.38415 103 3PX 0.13981 104 3PY 0.01627 105 3PZ 0.35996 106 4XX 0.00178 107 4YY 0.01091 108 4ZZ -0.02536 109 4XY 0.02470 110 4XZ 0.00495 111 4YZ 0.02126 112 11 C 1S 1.99158 113 2S 0.67241 114 2PX 0.69304 115 2PY 0.71237 116 2PZ 0.68442 117 3S 0.59622 118 3PX 0.24448 119 3PY 0.30281 120 3PZ 0.67296 121 4XX 0.01144 122 4YY 0.00712 123 4ZZ -0.02413 124 4XY 0.00788 125 4XZ 0.00124 126 4YZ 0.00287 127 12 H 1S 0.52919 128 2S 0.41497 129 13 H 1S 0.53188 130 2S 0.39039 131 14 O 1S 1.99238 132 2S 0.87820 133 2PX 1.05242 134 2PY 0.88667 135 2PZ 0.94592 136 3S 1.06565 137 3PX 0.71750 138 3PY 0.54488 139 3PZ 0.68532 140 4XX -0.01508 141 4YY -0.00408 142 4ZZ -0.01397 143 4XY 0.00626 144 4XZ 0.00124 145 4YZ 0.00565 146 15 H 1S 0.52780 147 2S 0.35435 148 16 H 1S 0.53317 149 2S 0.34204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979043 0.448793 -0.022279 -0.041071 -0.031148 0.534766 2 C 0.448793 5.170884 0.454885 -0.083205 -0.043555 -0.029777 3 C -0.022279 0.454885 5.107929 0.488739 -0.018241 -0.036113 4 C -0.041071 -0.083205 0.488739 5.099271 0.510452 -0.038458 5 C -0.031148 -0.043555 -0.018241 0.510452 4.922079 0.542371 6 C 0.534766 -0.029777 -0.036113 -0.038458 0.542371 4.905540 7 H -0.043630 0.004210 0.000580 0.004607 -0.043229 0.359752 8 H 0.004846 0.000708 0.003323 -0.040187 0.357327 -0.045156 9 H 0.000316 0.007885 -0.039291 0.342736 -0.050673 0.004817 10 C 0.007022 -0.031958 0.253302 -0.028825 0.003943 0.000018 11 C -0.000264 0.011585 -0.091660 -0.019332 -0.000055 0.000018 12 H 0.000002 -0.000212 0.008610 -0.000002 -0.000003 0.000000 13 H -0.000006 -0.000906 -0.010279 0.004983 0.000581 -0.000004 14 O 0.001589 -0.001405 -0.111659 0.004592 -0.000049 -0.000029 15 H -0.048539 0.337967 -0.058450 0.007934 0.000179 0.004871 16 H 0.359519 -0.042892 0.003758 0.000728 0.004824 -0.046170 7 8 9 10 11 12 1 C -0.043630 0.004846 0.000316 0.007022 -0.000264 0.000002 2 C 0.004210 0.000708 0.007885 -0.031958 0.011585 -0.000212 3 C 0.000580 0.003323 -0.039291 0.253302 -0.091660 0.008610 4 C 0.004607 -0.040187 0.342736 -0.028825 -0.019332 -0.000002 5 C -0.043229 0.357327 -0.050673 0.003943 -0.000055 -0.000003 6 C 0.359752 -0.045156 0.004817 0.000018 0.000018 0.000000 7 H 0.601981 -0.005353 -0.000176 0.000007 -0.000000 -0.000000 8 H -0.005353 0.604257 -0.005617 -0.000088 0.000010 -0.000000 9 H -0.000176 -0.005617 0.612238 -0.008145 0.008684 -0.000287 10 C 0.000007 -0.000088 -0.008145 4.411933 0.511987 -0.013539 11 C -0.000000 0.000010 0.008684 0.511987 5.621512 0.321330 12 H -0.000000 -0.000000 -0.000287 -0.013539 0.321330 0.675675 13 H -0.000000 -0.000009 0.003345 -0.001796 0.318850 -0.049077 14 O 0.000000 0.000000 -0.000025 0.524172 -0.107232 0.001698 15 H -0.000157 0.000019 -0.000151 -0.009448 0.001249 -0.000032 16 H -0.005417 -0.000188 0.000018 -0.000103 0.000002 -0.000000 13 14 15 16 1 C -0.000006 0.001589 -0.048539 0.359519 2 C -0.000906 -0.001405 0.337967 -0.042892 3 C -0.010279 -0.111659 -0.058450 0.003758 4 C 0.004983 0.004592 0.007934 0.000728 5 C 0.000581 -0.000049 0.000179 0.004824 6 C -0.000004 -0.000029 0.004871 -0.046170 7 H -0.000000 0.000000 -0.000157 -0.005417 8 H -0.000009 0.000000 0.000019 -0.000188 9 H 0.003345 -0.000025 -0.000151 0.000018 10 C -0.001796 0.524172 -0.009448 -0.000103 11 C 0.318850 -0.107232 0.001249 0.000002 12 H -0.049077 0.001698 -0.000032 -0.000000 13 H 0.652495 0.004164 -0.000074 0.000000 14 O 0.004164 8.400662 0.032486 0.000005 15 H -0.000074 0.032486 0.619540 -0.005251 16 H 0.000000 0.000005 -0.005251 0.606378 Mulliken charges: 1 1 C -0.148960 2 C -0.203008 3 C 0.066845 4 C -0.212962 5 C -0.154804 6 C -0.156446 7 H 0.126826 8 H 0.126106 9 H 0.124327 10 C 0.381517 11 C -0.576685 12 H 0.055837 13 H 0.077733 14 O -0.748970 15 H 0.117855 16 H 0.124789 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024171 2 C -0.085153 3 C 0.066845 4 C -0.088635 5 C -0.028698 6 C -0.029620 10 C 0.381517 11 C -0.443115 14 O -0.748970 Electronic spatial extent (au): = 1229.0019 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.6638 Y= 2.2267 Z= 0.3769 Tot= 9.9242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.8767 YY= -58.4243 ZZ= -58.4240 XY= -4.7081 XZ= -0.8449 YZ= -1.5296 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9684 YY= 6.4841 ZZ= 6.4844 XY= -4.7081 XZ= -0.8449 YZ= -1.5296 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 72.0400 YYY= 0.4342 ZZZ= -2.0399 XYY= 21.5738 XXY= 8.3813 XXZ= 1.7667 XZZ= 0.1671 YZZ= -3.3267 YYZ= 1.2419 XYZ= 1.6633 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1296.8303 YYYY= -426.7856 ZZZZ= -67.2997 XXXY= -8.2841 XXXZ= -1.1991 YYYX= 3.7062 YYYZ= -3.6733 ZZZX= 4.7567 ZZZY= -0.1895 XXYY= -305.1630 XXZZ= -230.5380 YYZZ= -90.1443 XXYZ= -7.5443 YYXZ= -3.0507 ZZXY= 8.0106 N-N= 3.888002301790D+02 E-N=-1.683219586844D+03 KE= 3.807617148822D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.021369 29.027924 2 O -10.181445 15.887253 3 O -10.173402 15.876728 4 O -10.172726 15.877176 5 O -10.172208 15.887200 6 O -10.167970 15.880409 7 O -10.163848 15.881243 8 O -10.161001 15.881367 9 O -10.098932 15.879449 10 O -0.911033 2.488200 11 O -0.828330 1.518312 12 O -0.728863 1.637930 13 O -0.721631 1.613177 14 O -0.655251 1.611265 15 O -0.584175 1.485204 16 O -0.573931 1.487402 17 O -0.507316 1.103376 18 O -0.469594 1.393398 19 O -0.424490 1.412428 20 O -0.420762 1.365703 21 O -0.402263 1.265306 22 O -0.396530 1.254516 23 O -0.356815 1.141008 24 O -0.346955 1.288768 25 O -0.340053 1.523117 26 O -0.314894 1.429160 27 O -0.300261 1.709058 28 O -0.298323 1.354180 29 O -0.233276 1.109220 30 O -0.220187 1.324704 31 O -0.169711 2.265643 32 O -0.133462 1.521035 33 V 0.008210 1.370990 34 V 0.018312 1.347231 35 V 0.112866 0.957578 36 V 0.121424 1.655325 37 V 0.152104 1.007912 38 V 0.169816 1.049628 39 V 0.187713 1.149727 40 V 0.197335 1.227466 41 V 0.205868 1.515373 42 V 0.211556 1.314717 43 V 0.245107 1.310435 44 V 0.289995 1.973539 45 V 0.317705 1.508836 46 V 0.326332 1.510062 47 V 0.336671 1.745943 48 V 0.376577 1.818205 49 V 0.384599 1.779675 50 V 0.435857 1.864939 51 V 0.511631 1.874026 52 V 0.536311 2.031780 53 V 0.564202 2.255025 54 V 0.567308 2.128398 55 V 0.580891 2.059354 56 V 0.594599 2.159782 57 V 0.608310 2.157999 58 V 0.611621 1.922804 59 V 0.614114 2.218923 60 V 0.625692 2.157338 61 V 0.634433 2.026046 62 V 0.643414 2.160339 63 V 0.662752 2.292779 64 V 0.674214 2.213415 65 V 0.699544 2.226828 66 V 0.703345 2.133452 67 V 0.729514 3.079157 68 V 0.752132 2.235196 69 V 0.797366 2.263671 70 V 0.837549 2.615367 71 V 0.848947 2.919788 72 V 0.854420 2.625175 73 V 0.863397 2.632765 74 V 0.881459 2.485590 75 V 0.915830 2.762986 76 V 0.923390 2.527934 77 V 0.955533 2.651744 78 V 0.958858 2.590839 79 V 0.991350 2.426049 80 V 1.007326 2.704769 81 V 1.027474 2.658794 82 V 1.070116 2.744288 83 V 1.087081 2.498617 84 V 1.104674 2.701066 85 V 1.131854 2.553688 86 V 1.174522 2.405040 87 V 1.198448 2.425766 88 V 1.220367 2.864093 89 V 1.238028 2.471357 90 V 1.261468 2.439635 91 V 1.297632 2.532188 92 V 1.380040 2.579962 93 V 1.430085 2.594219 94 V 1.449351 2.576051 95 V 1.456710 2.610431 96 V 1.483582 2.609218 97 V 1.506777 2.674979 98 V 1.513171 2.679014 99 V 1.520482 2.673238 100 V 1.540783 2.694491 101 V 1.708229 2.919432 102 V 1.743628 2.797334 103 V 1.796051 3.095886 104 V 1.818603 3.156390 105 V 1.842950 2.910880 106 V 1.874292 2.971830 107 V 1.914114 3.283607 108 V 1.915714 3.133856 109 V 1.947207 3.198442 110 V 1.962145 3.081672 111 V 1.998384 3.492553 112 V 2.042554 3.578264 113 V 2.070485 3.552920 114 V 2.078273 3.467105 115 V 2.139781 3.536214 116 V 2.156772 3.419560 117 V 2.160634 3.436917 118 V 2.170966 3.351954 119 V 2.198612 3.550101 120 V 2.228147 3.507344 121 V 2.292836 3.483067 122 V 2.309367 3.528083 123 V 2.331842 3.564544 124 V 2.389369 3.690452 125 V 2.452307 3.886235 126 V 2.495726 3.797413 127 V 2.594612 4.161362 128 V 2.618524 4.069992 129 V 2.625273 3.967809 130 V 2.660020 4.233220 131 V 2.684740 4.183870 132 V 2.716628 4.093624 133 V 2.772807 4.519737 134 V 2.784120 4.535260 135 V 2.815419 4.413821 136 V 2.911681 4.700912 137 V 2.989889 4.823146 138 V 3.100942 4.847736 139 V 3.186887 4.998280 140 V 3.438733 5.238703 141 V 4.026571 10.262034 142 V 4.104229 10.200360 143 V 4.134742 10.193150 144 V 4.159064 10.245343 145 V 4.253410 10.242560 146 V 4.348414 10.160296 147 V 4.368172 10.389509 148 V 4.561881 10.534861 149 V 4.746114 10.441538 Total kinetic energy from orbitals= 3.807617148822D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556528/Gau-15239.EIn" output file "/scratch/webmo-13362/556528/Gau-15239.EOu" message file "/scratch/webmo-13362/556528/Gau-15239.EMs" fchk file "/scratch/webmo-13362/556528/Gau-15239.EFC" mat. el file "/scratch/webmo-13362/556528/Gau-15239.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556528/Gau-15239.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 50 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 50 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 50 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 127 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 127 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 127 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 150 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 16 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 32 to matrix element file. Write BOND TYPES from file 0 offset 0 length 32 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 16 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 16 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 16 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 16 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 16 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 64 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 16 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 16 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 16 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 16 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 16 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 16 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 16 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 48 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 48 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 11175 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 11175 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 11175 length 11175 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 11175 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 22201 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 33525 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 149 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 22201 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 11175 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 11175 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 11175 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 11175 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: C8H7O(-1) acetophenone enolate C1 in ethanol NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.17247 2 C 1 s Val( 2s) 0.96743 -0.07263 3 C 1 s Ryd( 3s) 0.00051 1.27820 4 C 1 s Ryd( 4s) 0.00006 4.03025 5 C 1 px Val( 2p) 1.09787 0.01408 6 C 1 px Ryd( 3p) 0.00435 0.81339 7 C 1 py Val( 2p) 1.16009 -0.01231 8 C 1 py Ryd( 3p) 0.00462 1.04169 9 C 1 pz Val( 2p) 1.01257 -0.08557 10 C 1 pz Ryd( 3p) 0.00078 0.63829 11 C 1 dxy Ryd( 3d) 0.00103 2.37907 12 C 1 dxz Ryd( 3d) 0.00052 1.93692 13 C 1 dyz Ryd( 3d) 0.00039 1.86309 14 C 1 dx2y2 Ryd( 3d) 0.00085 2.39715 15 C 1 dz2 Ryd( 3d) 0.00070 2.25959 16 C 2 s Cor( 1s) 2.00000 -10.16100 17 C 2 s Val( 2s) 0.96191 -0.05688 18 C 2 s Ryd( 3s) 0.00061 1.15835 19 C 2 s Ryd( 4s) 0.00008 4.18642 20 C 2 px Val( 2p) 1.09197 0.02393 21 C 2 px Ryd( 3p) 0.00491 0.94929 22 C 2 py Val( 2p) 1.17340 -0.00547 23 C 2 py Ryd( 3p) 0.00510 1.01752 24 C 2 pz Val( 2p) 0.99868 -0.07771 25 C 2 pz Ryd( 3p) 0.00125 0.65004 26 C 2 dxy Ryd( 3d) 0.00102 2.40025 27 C 2 dxz Ryd( 3d) 0.00047 1.93508 28 C 2 dyz Ryd( 3d) 0.00037 1.87500 29 C 2 dx2y2 Ryd( 3d) 0.00087 2.43171 30 C 2 dz2 Ryd( 3d) 0.00069 2.27025 31 C 3 s Cor( 1s) 2.00000 -10.16381 32 C 3 s Val( 2s) 0.92429 -0.03744 33 C 3 s Ryd( 3s) 0.00144 1.09752 34 C 3 s Ryd( 4s) 0.00006 4.29568 35 C 3 px Val( 2p) 1.10809 0.01481 36 C 3 px Ryd( 3p) 0.00536 1.26208 37 C 3 py Val( 2p) 1.07375 0.03126 38 C 3 py Ryd( 3p) 0.00594 1.12347 39 C 3 pz Val( 2p) 0.96567 -0.06494 40 C 3 pz Ryd( 3p) 0.00047 0.72642 41 C 3 dxy Ryd( 3d) 0.00091 2.55105 42 C 3 dxz Ryd( 3d) 0.00066 1.94342 43 C 3 dyz Ryd( 3d) 0.00051 1.98651 44 C 3 dx2y2 Ryd( 3d) 0.00072 2.44027 45 C 3 dz2 Ryd( 3d) 0.00047 2.33044 46 C 4 s Cor( 1s) 2.00000 -10.16794 47 C 4 s Val( 2s) 0.95931 -0.06212 48 C 4 s Ryd( 3s) 0.00049 1.24869 49 C 4 s Ryd( 4s) 0.00007 4.08609 50 C 4 px Val( 2p) 1.09250 0.01583 51 C 4 px Ryd( 3p) 0.00310 0.90340 52 C 4 py Val( 2p) 1.16497 -0.00770 53 C 4 py Ryd( 3p) 0.00479 1.04713 54 C 4 pz Val( 2p) 1.01102 -0.08276 55 C 4 pz Ryd( 3p) 0.00063 0.65722 56 C 4 dxy Ryd( 3d) 0.00101 2.38345 57 C 4 dxz Ryd( 3d) 0.00050 1.93568 58 C 4 dyz Ryd( 3d) 0.00038 1.88023 59 C 4 dx2y2 Ryd( 3d) 0.00087 2.43026 60 C 4 dz2 Ryd( 3d) 0.00068 2.26895 61 C 5 s Cor( 1s) 2.00000 -10.17327 62 C 5 s Val( 2s) 0.96746 -0.07473 63 C 5 s Ryd( 3s) 0.00055 1.25458 64 C 5 s Ryd( 4s) 0.00006 4.04766 65 C 5 px Val( 2p) 1.09599 0.01219 66 C 5 px Ryd( 3p) 0.00440 0.81527 67 C 5 py Val( 2p) 1.15996 -0.01373 68 C 5 py Ryd( 3p) 0.00483 1.03645 69 C 5 pz Val( 2p) 1.01677 -0.08642 70 C 5 pz Ryd( 3p) 0.00086 0.63835 71 C 5 dxy Ryd( 3d) 0.00102 2.37438 72 C 5 dxz Ryd( 3d) 0.00052 1.93544 73 C 5 dyz Ryd( 3d) 0.00039 1.86498 74 C 5 dx2y2 Ryd( 3d) 0.00085 2.39265 75 C 5 dz2 Ryd( 3d) 0.00070 2.25184 76 C 6 s Cor( 1s) 2.00000 -10.17249 77 C 6 s Val( 2s) 0.96878 -0.07627 78 C 6 s Ryd( 3s) 0.00046 1.27433 79 C 6 s Ryd( 4s) 0.00005 4.02105 80 C 6 px Val( 2p) 1.19500 -0.02311 81 C 6 px Ryd( 3p) 0.00482 1.13623 82 C 6 py Val( 2p) 1.06045 0.02008 83 C 6 py Ryd( 3p) 0.00414 0.70603 84 C 6 pz Val( 2p) 1.02575 -0.08681 85 C 6 pz Ryd( 3p) 0.00104 0.63419 86 C 6 dxy Ryd( 3d) 0.00078 2.39886 87 C 6 dxz Ryd( 3d) 0.00032 1.82187 88 C 6 dyz Ryd( 3d) 0.00053 1.97329 89 C 6 dx2y2 Ryd( 3d) 0.00107 2.35889 90 C 6 dz2 Ryd( 3d) 0.00071 2.24802 91 H 7 s Val( 1s) 0.76366 0.12187 92 H 7 s Ryd( 2s) 0.00081 0.58952 93 H 8 s Val( 1s) 0.76394 0.12144 94 H 8 s Ryd( 2s) 0.00090 0.59147 95 H 9 s Val( 1s) 0.76536 0.12832 96 H 9 s Ryd( 2s) 0.00123 0.65609 97 C 10 s Cor( 1s) 2.00000 -10.18141 98 C 10 s Val( 2s) 0.82995 -0.00009 99 C 10 s Ryd( 3s) 0.00254 1.49090 100 C 10 s Ryd( 4s) 0.00016 3.69589 101 C 10 px Val( 2p) 0.96730 0.06461 102 C 10 px Ryd( 3p) 0.00863 0.91654 103 C 10 py Val( 2p) 0.88705 0.09429 104 C 10 py Ryd( 3p) 0.01575 0.98239 105 C 10 pz Val( 2p) 0.93002 -0.03205 106 C 10 pz Ryd( 3p) 0.00192 0.69208 107 C 10 dxy Ryd( 3d) 0.00186 2.52925 108 C 10 dxz Ryd( 3d) 0.00045 1.99157 109 C 10 dyz Ryd( 3d) 0.00248 2.17706 110 C 10 dx2y2 Ryd( 3d) 0.00223 2.52098 111 C 10 dz2 Ryd( 3d) 0.00063 2.34588 112 C 11 s Cor( 1s) 2.00000 -10.09891 113 C 11 s Val( 2s) 1.05687 -0.08145 114 C 11 s Ryd( 3s) 0.00027 1.00799 115 C 11 s Ryd( 4s) 0.00006 4.23414 116 C 11 px Val( 2p) 1.16972 0.02158 117 C 11 px Ryd( 3p) 0.00176 0.94948 118 C 11 py Val( 2p) 1.14381 0.03233 119 C 11 py Ryd( 3p) 0.00358 0.74034 120 C 11 pz Val( 2p) 1.34665 -0.06155 121 C 11 pz Ryd( 3p) 0.00501 0.65047 122 C 11 dxy Ryd( 3d) 0.00098 2.30014 123 C 11 dxz Ryd( 3d) 0.00022 1.84465 124 C 11 dyz Ryd( 3d) 0.00041 1.99005 125 C 11 dx2y2 Ryd( 3d) 0.00105 2.33591 126 C 11 dz2 Ryd( 3d) 0.00080 2.16410 127 H 12 s Val( 1s) 0.80993 0.13312 128 H 12 s Ryd( 2s) 0.00179 0.66825 129 H 13 s Val( 1s) 0.81342 0.13470 130 H 13 s Ryd( 2s) 0.00092 0.72100 131 O 14 s Cor( 1s) 2.00000 -19.02132 132 O 14 s Val( 2s) 1.71293 -0.57974 133 O 14 s Ryd( 3s) 0.00031 2.08712 134 O 14 s Ryd( 4s) 0.00006 3.42506 135 O 14 px Val( 2p) 1.84613 -0.16430 136 O 14 px Ryd( 3p) 0.00126 1.28366 137 O 14 py Val( 2p) 1.59691 -0.17015 138 O 14 py Ryd( 3p) 0.00047 1.40131 139 O 14 pz Val( 2p) 1.66569 -0.15843 140 O 14 pz Ryd( 3p) 0.00129 1.10407 141 O 14 dxy Ryd( 3d) 0.00221 2.38166 142 O 14 dxz Ryd( 3d) 0.00051 1.95867 143 O 14 dyz Ryd( 3d) 0.00194 2.11201 144 O 14 dx2y2 Ryd( 3d) 0.00225 2.36059 145 O 14 dz2 Ryd( 3d) 0.00081 2.14532 146 H 15 s Val( 1s) 0.75368 0.14208 147 H 15 s Ryd( 2s) 0.00355 0.63790 148 H 16 s Val( 1s) 0.76499 0.12183 149 H 16 s Ryd( 2s) 0.00090 0.59224 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.25179 2.00000 4.23797 0.01382 6.25179 C 2 -0.24131 2.00000 4.22595 0.01536 6.24131 C 3 -0.08833 2.00000 4.07180 0.01653 6.08833 C 4 -0.24029 2.00000 4.22779 0.01251 6.24029 C 5 -0.25434 2.00000 4.24018 0.01416 6.25434 C 6 -0.26392 2.00000 4.24998 0.01394 6.26392 H 7 0.23553 0.00000 0.76366 0.00081 0.76447 H 8 0.23516 0.00000 0.76394 0.00090 0.76484 H 9 0.23341 0.00000 0.76536 0.00123 0.76659 C 10 0.34903 2.00000 3.61433 0.03665 5.65097 C 11 -0.73120 2.00000 4.71705 0.01415 6.73120 H 12 0.18828 0.00000 0.80993 0.00179 0.81172 H 13 0.18566 0.00000 0.81342 0.00092 0.81434 O 14 -0.83278 2.00000 6.82168 0.01111 8.83278 H 15 0.24278 0.00000 0.75368 0.00355 0.75722 H 16 0.23411 0.00000 0.76499 0.00090 0.76589 ==================================================================== * Total * -1.00000 17.99997 45.84170 0.15833 64.00000 Natural Population --------------------------------------------------------- Core 17.99997 ( 99.9998% of 18) Valence 45.84170 ( 99.6559% of 46) Natural Minimal Basis 63.84167 ( 99.7526% of 64) Natural Rydberg Basis 0.15833 ( 0.2474% of 64) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.97)2p( 3.27)3p( 0.01) C 2 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 3 [core]2s( 0.92)2p( 3.15)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.27)3p( 0.01) C 5 [core]2s( 0.97)2p( 3.27)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.28)3p( 0.01) H 7 1s( 0.76) H 8 1s( 0.76) H 9 1s( 0.77) C 10 [core]2s( 0.83)2p( 2.78)3p( 0.03)3d( 0.01) C 11 [core]2s( 1.06)2p( 3.66)3p( 0.01) H 12 1s( 0.81) H 13 1s( 0.81) O 14 [core]2s( 1.71)2p( 5.11)3d( 0.01) H 15 1s( 0.75) H 16 1s( 0.76) 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 59.98516 4.01484 9 17 0 6 5 4 2 2 1.89 59.99695 4.00305 9 17 0 6 4 4 3 2 1.69 60.67108 3.32892 9 18 0 5 3 4 4 2 1.68 61.31372 2.68628 9 19 0 4 2 4 5 2 1.67 61.31372 2.68628 9 19 0 4 2 4 6 2 1.66 61.57837 2.42163 9 19 0 4 1 4 7 2 1.62 62.18440 1.81560 9 20 0 3 0 4 8 2 1.61 62.19818 1.80182 9 20 0 3 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99997 (100.000% of 18) Valence Lewis 44.19821 ( 96.083% of 46) ================== ============================= Total Lewis 62.19818 ( 97.185% of 64) ----------------------------------------------------- Valence non-Lewis 1.69718 ( 2.652% of 64) Rydberg non-Lewis 0.10465 ( 0.164% of 64) ================== ============================= Total non-Lewis 1.80182 ( 2.815% of 64) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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. (2.00000) 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. (2.00000) 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. (2.00000) 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) C 10 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. (2.00000) CR ( 1) C 11 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 9. (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 10. (1.97819) LP ( 1) O 14 s( 61.53%)p 0.62( 38.45%)d 0.00( 0.02%) 0.0000 0.7844 0.0058 0.0002 -0.2616 0.0014 -0.5528 0.0006 -0.1025 0.0004 -0.0095 -0.0017 -0.0042 0.0081 0.0077 11. (1.89506) LP ( 2) O 14 s( 0.06%)p99.99( 99.83%)d 1.61( 0.10%) 0.0000 0.0252 0.0027 0.0008 0.9183 -0.0059 -0.3788 0.0016 -0.1073 -0.0003 0.0218 0.0037 -0.0051 0.0229 -0.0013 12. (1.66759) LP ( 3) O 14 s( 0.01%)p 1.00( 99.85%)d 0.00( 0.14%) 0.0000 0.0090 0.0006 0.0000 0.0373 -0.0001 -0.1869 0.0004 0.9809 0.0002 -0.0018 0.0160 0.0314 0.0068 0.0098 13. (1.98137) BD ( 1) C 1- C 2 ( 50.18%) 0.7083* C 1 s( 35.75%)p 1.80( 64.19%)d 0.00( 0.06%) 0.0000 0.5979 -0.0071 -0.0011 -0.8001 -0.0166 -0.0159 -0.0313 -0.0126 0.0025 -0.0019 0.0010 -0.0007 0.0197 -0.0155 ( 49.82%) 0.7059* C 2 s( 35.72%)p 1.80( 64.22%)d 0.00( 0.06%) 0.0000 0.5975 -0.0126 -0.0005 0.8000 0.0175 -0.0238 -0.0337 0.0153 0.0029 0.0015 0.0007 -0.0004 0.0203 -0.0152 14. (1.98146) BD ( 1) C 1- C 6 ( 49.98%) 0.7069* C 1 s( 35.35%)p 1.83( 64.59%)d 0.00( 0.06%) 0.0000 0.5945 -0.0090 -0.0006 0.4309 0.0368 0.6757 -0.0003 -0.0482 0.0006 0.0168 -0.0012 -0.0029 -0.0105 -0.0152 ( 50.02%) 0.7073* C 6 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 0.5949 -0.0080 -0.0007 -0.3838 0.0187 -0.7022 -0.0322 0.0599 0.0030 0.0180 -0.0013 -0.0028 -0.0081 -0.0155 15. (1.68269) BD ( 2) C 1- C 6 ( 49.46%) 0.7033* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0011 -0.0002 0.0000 0.0181 0.0000 -0.0835 0.0015 -0.9960 0.0157 0.0002 -0.0007 -0.0199 0.0017 0.0030 ( 50.54%) 0.7109* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0016 -0.0002 0.0000 0.0123 -0.0001 -0.0903 0.0015 -0.9955 0.0176 0.0014 0.0173 0.0097 -0.0011 -0.0010 16. (1.98400) BD ( 1) C 1- H 16 ( 61.85%) 0.7864* C 1 s( 28.84%)p 2.47( 71.09%)d 0.00( 0.08%) 0.0000 0.5368 0.0131 0.0015 0.4142 -0.0070 -0.7310 0.0116 0.0694 -0.0011 -0.0196 0.0019 -0.0036 -0.0115 -0.0151 ( 38.15%) 0.6177* H 16 s(100.00%) 1.0000 0.0017 17. (1.97588) BD ( 1) C 2- C 3 ( 49.55%) 0.7039* C 2 s( 35.13%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 0.5927 -0.0038 -0.0031 -0.4208 -0.0204 0.6831 -0.0009 -0.0625 0.0000 -0.0167 0.0014 -0.0031 -0.0114 -0.0157 ( 50.45%) 0.7103* C 3 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.05%) 0.0000 0.5772 -0.0085 -0.0007 0.4129 -0.0072 -0.7015 -0.0170 0.0578 0.0032 -0.0170 0.0012 -0.0027 -0.0069 -0.0139 18. (1.61796) BD ( 2) C 2- C 3 ( 51.31%) 0.7163* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0023 0.0007 0.0001 -0.0184 0.0003 0.0779 -0.0009 0.9965 -0.0098 -0.0001 0.0021 0.0194 -0.0015 -0.0023 ( 48.69%) 0.6978* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0045 0.0003 0.0001 -0.0150 0.0003 0.0769 -0.0008 0.9967 -0.0003 0.0018 0.0173 -0.0099 0.0002 0.0014 19. (1.98170) BD ( 1) C 2- H 15 ( 62.64%) 0.7914* C 2 s( 29.09%)p 2.44( 70.84%)d 0.00( 0.07%) 0.0000 0.5392 0.0128 0.0030 -0.4248 0.0061 -0.7249 0.0103 0.0476 -0.0015 0.0196 -0.0013 -0.0025 -0.0103 -0.0150 ( 37.36%) 0.6112* H 15 s(100.00%) 1.0000 0.0069 20. (1.97775) BD ( 1) C 3- C 4 ( 50.30%) 0.7092* C 3 s( 34.47%)p 1.90( 65.47%)d 0.00( 0.06%) 0.0000 0.5870 -0.0117 -0.0013 0.3888 -0.0113 0.7074 0.0187 -0.0514 -0.0035 0.0173 -0.0013 -0.0024 -0.0077 -0.0136 ( 49.70%) 0.7050* C 4 s( 35.57%)p 1.81( 64.36%)d 0.00( 0.07%) 0.0000 0.5964 -0.0040 -0.0029 -0.4359 -0.0214 -0.6697 0.0034 0.0679 -0.0019 0.0174 -0.0017 -0.0035 -0.0099 -0.0153 21. (1.97556) BD ( 1) C 3- C 10 ( 53.88%) 0.7341* C 3 s( 32.19%)p 2.11( 67.78%)d 0.00( 0.04%) 0.0000 0.5672 0.0120 0.0018 -0.8227 0.0209 -0.0189 -0.0039 -0.0135 -0.0015 0.0021 0.0001 -0.0011 0.0161 -0.0111 ( 46.12%) 0.6791* C 10 s( 30.05%)p 2.33( 69.89%)d 0.00( 0.06%) 0.0000 0.5479 0.0185 -0.0039 0.8355 -0.0081 0.0255 -0.0060 -0.0024 -0.0023 0.0040 0.0003 0.0000 0.0219 -0.0118 22. (1.98104) BD ( 1) C 4- C 5 ( 49.98%) 0.7070* C 4 s( 35.73%)p 1.80( 64.21%)d 0.00( 0.06%) 0.0000 0.5977 -0.0112 0.0001 0.8003 0.0177 0.0120 0.0316 0.0102 -0.0022 -0.0018 0.0008 -0.0006 0.0197 -0.0152 ( 50.02%) 0.7072* C 5 s( 35.69%)p 1.80( 64.24%)d 0.00( 0.06%) 0.0000 0.5974 -0.0080 -0.0009 -0.8004 -0.0173 0.0192 0.0320 -0.0109 -0.0036 0.0017 0.0005 -0.0007 0.0198 -0.0156 23. (1.69032) BD ( 2) C 4- C 5 ( 49.72%) 0.7052* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0017 -0.0002 -0.0001 0.0130 -0.0018 -0.1076 0.0013 -0.9938 0.0096 -0.0018 -0.0178 0.0094 -0.0009 -0.0021 ( 50.28%) 0.7091* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0003 -0.0005 0.0001 0.0109 -0.0003 -0.1012 0.0017 -0.9945 0.0172 0.0016 0.0174 0.0093 -0.0011 -0.0011 24. (1.98223) BD ( 1) C 4- H 9 ( 61.86%) 0.7865* C 4 s( 28.63%)p 2.49( 71.30%)d 0.00( 0.08%) 0.0000 0.5349 0.0121 0.0025 -0.4091 0.0091 0.7338 -0.0084 -0.0839 -0.0004 -0.0188 0.0024 -0.0050 -0.0123 -0.0149 ( 38.14%) 0.6175* H 9 s(100.00%) 1.0000 0.0023 25. (1.98135) BD ( 1) C 5- C 6 ( 50.03%) 0.7073* C 5 s( 35.37%)p 1.83( 64.56%)d 0.00( 0.06%) 0.0000 0.5947 -0.0085 -0.0008 0.4260 0.0369 -0.6763 0.0003 0.0733 0.0003 -0.0165 0.0018 -0.0038 -0.0106 -0.0151 ( 49.97%) 0.7069* C 6 s( 35.29%)p 1.83( 64.65%)d 0.00( 0.06%) 0.0000 0.5940 -0.0081 -0.0007 -0.3802 0.0187 0.7043 0.0321 -0.0676 -0.0027 -0.0178 0.0020 -0.0035 -0.0083 -0.0154 26. (1.98387) BD ( 1) C 5- H 8 ( 61.88%) 0.7867* C 5 s( 28.87%)p 2.46( 71.06%)d 0.00( 0.08%) 0.0000 0.5371 0.0132 0.0016 0.4189 -0.0068 0.7281 -0.0120 -0.0697 0.0013 0.0196 -0.0019 -0.0037 -0.0114 -0.0152 ( 38.12%) 0.6174* H 8 s(100.00%) 1.0000 0.0016 27. (1.98430) BD ( 1) C 6- H 7 ( 61.90%) 0.7868* C 6 s( 29.25%)p 2.42( 70.67%)d 0.00( 0.08%) 0.0000 0.5407 0.0129 0.0012 0.8405 -0.0131 -0.0007 -0.0001 0.0113 0.0000 0.0000 0.0005 -0.0003 0.0228 -0.0154 ( 38.10%) 0.6173* H 7 s(100.00%) 1.0000 0.0015 28. (1.99008) BD ( 1) C 10- C 11 ( 50.52%) 0.7108* C 10 s( 39.40%)p 1.54( 60.54%)d 0.00( 0.05%) 0.0000 0.6277 0.0042 0.0007 -0.4312 -0.0280 0.6441 -0.0050 0.0616 0.0033 -0.0176 -0.0026 0.0032 -0.0110 -0.0091 ( 49.48%) 0.7034* C 11 s( 38.63%)p 1.59( 61.29%)d 0.00( 0.08%) 0.0000 0.6215 -0.0035 -0.0052 0.4092 0.0115 -0.6379 -0.0332 -0.1931 -0.0032 -0.0200 -0.0047 0.0081 -0.0091 -0.0149 29. (1.93934) BD ( 2) C 10- C 11 ( 36.55%) 0.6045* C 10 s( 0.15%)p99.99( 99.74%)d 0.74( 0.11%) 0.0000 0.0382 -0.0027 0.0014 -0.0179 -0.0043 -0.1435 0.0093 0.9877 -0.0305 0.0012 -0.0079 0.0300 0.0052 0.0100 ( 63.45%) 0.7966* C 11 s( 0.07%)p99.99( 99.90%)d 0.55( 0.04%) 0.0000 0.0255 -0.0022 -0.0004 0.0312 0.0003 -0.2479 0.0083 0.9668 -0.0419 -0.0039 0.0111 -0.0133 -0.0035 -0.0057 30. (1.99358) BD ( 1) C 10- O 14 ( 35.58%) 0.5965* C 10 s( 30.15%)p 2.31( 69.71%)d 0.00( 0.14%) 0.0000 0.5483 -0.0288 0.0050 -0.3368 -0.0377 -0.7487 -0.0547 -0.1362 -0.0109 0.0224 0.0038 0.0093 -0.0243 -0.0158 ( 64.42%) 0.8026* O 14 s( 38.38%)p 1.60( 61.40%)d 0.01( 0.22%) 0.0000 0.6194 -0.0115 -0.0007 0.2927 0.0035 0.7168 0.0122 0.1198 0.0018 0.0292 0.0052 0.0111 -0.0280 -0.0203 31. (1.98664) BD ( 1) C 11- H 12 ( 59.46%) 0.7711* C 11 s( 29.93%)p 2.34( 69.98%)d 0.00( 0.08%) 0.0000 0.5471 0.0010 0.0026 -0.8361 -0.0208 -0.0077 0.0136 0.0106 0.0026 0.0032 -0.0007 0.0009 0.0232 -0.0164 ( 40.54%) 0.6367* H 12 s(100.00%) 1.0000 0.0019 32. (1.98624) BD ( 1) C 11- H 13 ( 59.33%) 0.7703* C 11 s( 31.29%)p 2.19( 68.63%)d 0.00( 0.09%) 0.0000 0.5593 -0.0002 0.0023 0.3620 -0.0078 0.7271 0.0269 0.1601 0.0078 0.0191 0.0046 0.0098 -0.0121 -0.0150 ( 40.67%) 0.6377* H 13 s(100.00%) 1.0000 0.0017 ---------------- non-Lewis ---------------------------------------------------- 33. (0.01467) BD*( 1) C 1- C 2 ( 49.82%) 0.7059* C 1 s( 35.75%)p 1.80( 64.19%)d 0.00( 0.06%) 0.0000 -0.5979 0.0071 0.0011 0.8001 0.0166 0.0159 0.0313 0.0126 -0.0025 0.0019 -0.0010 0.0007 -0.0197 0.0155 ( 50.18%) -0.7083* C 2 s( 35.72%)p 1.80( 64.22%)d 0.00( 0.06%) 0.0000 -0.5975 0.0126 0.0005 -0.8000 -0.0175 0.0238 0.0337 -0.0153 -0.0029 -0.0015 -0.0007 0.0004 -0.0203 0.0152 34. (0.01549) BD*( 1) C 1- C 6 ( 50.02%) 0.7073* C 1 s( 35.35%)p 1.83( 64.59%)d 0.00( 0.06%) 0.0000 -0.5945 0.0090 0.0006 -0.4309 -0.0368 -0.6757 0.0003 0.0482 -0.0006 -0.0168 0.0012 0.0029 0.0105 0.0152 ( 49.98%) -0.7069* C 6 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 -0.5949 0.0080 0.0007 0.3838 -0.0187 0.7022 0.0322 -0.0599 -0.0030 -0.0180 0.0013 0.0028 0.0081 0.0155 35. (0.35526) BD*( 2) C 1- C 6 ( 50.54%) 0.7109* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0011 0.0002 0.0000 -0.0181 0.0000 0.0835 -0.0015 0.9960 -0.0157 -0.0002 0.0007 0.0199 -0.0017 -0.0030 ( 49.46%) -0.7033* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0016 0.0002 0.0000 -0.0123 0.0001 0.0903 -0.0015 0.9955 -0.0176 -0.0014 -0.0173 -0.0097 0.0011 0.0010 36. (0.01307) BD*( 1) C 1- H 16 ( 38.15%) 0.6177* C 1 s( 28.84%)p 2.47( 71.09%)d 0.00( 0.08%) 0.0000 -0.5368 -0.0131 -0.0015 -0.4142 0.0070 0.7310 -0.0116 -0.0694 0.0011 0.0196 -0.0019 0.0036 0.0115 0.0151 ( 61.85%) -0.7864* H 16 s(100.00%) -1.0000 -0.0017 37. (0.01922) BD*( 1) C 2- C 3 ( 50.45%) 0.7103* C 2 s( 35.13%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 0.5927 -0.0038 -0.0031 -0.4208 -0.0204 0.6831 -0.0009 -0.0625 0.0000 -0.0167 0.0014 -0.0031 -0.0114 -0.0157 ( 49.55%) -0.7039* C 3 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.05%) 0.0000 0.5772 -0.0085 -0.0007 0.4129 -0.0072 -0.7015 -0.0170 0.0578 0.0032 -0.0170 0.0012 -0.0027 -0.0069 -0.0139 38. (0.34473) BD*( 2) C 2- C 3 ( 48.69%) 0.6978* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0023 -0.0007 -0.0001 0.0184 -0.0003 -0.0779 0.0009 -0.9965 0.0098 0.0001 -0.0021 -0.0194 0.0015 0.0023 ( 51.31%) -0.7163* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0045 -0.0003 -0.0001 0.0150 -0.0003 -0.0769 0.0008 -0.9967 0.0003 -0.0018 -0.0173 0.0099 -0.0002 -0.0014 39. (0.02117) BD*( 1) C 2- H 15 ( 37.36%) 0.6112* C 2 s( 29.09%)p 2.44( 70.84%)d 0.00( 0.07%) 0.0000 -0.5392 -0.0128 -0.0030 0.4248 -0.0061 0.7249 -0.0103 -0.0476 0.0015 -0.0196 0.0013 0.0025 0.0103 0.0150 ( 62.64%) -0.7914* H 15 s(100.00%) -1.0000 -0.0069 40. (0.02159) BD*( 1) C 3- C 4 ( 49.70%) 0.7050* C 3 s( 34.47%)p 1.90( 65.47%)d 0.00( 0.06%) 0.0000 -0.5870 0.0117 0.0013 -0.3888 0.0113 -0.7074 -0.0187 0.0514 0.0035 -0.0173 0.0013 0.0024 0.0077 0.0136 ( 50.30%) -0.7092* C 4 s( 35.57%)p 1.81( 64.36%)d 0.00( 0.07%) 0.0000 -0.5964 0.0040 0.0029 0.4359 0.0214 0.6697 -0.0034 -0.0679 0.0019 -0.0174 0.0017 0.0035 0.0099 0.0153 41. (0.07331) BD*( 1) C 3- C 10 ( 46.12%) 0.6791* C 3 s( 32.19%)p 2.11( 67.78%)d 0.00( 0.04%) 0.0000 -0.5672 -0.0120 -0.0018 0.8227 -0.0209 0.0189 0.0039 0.0135 0.0015 -0.0021 -0.0001 0.0011 -0.0161 0.0111 ( 53.88%) -0.7341* C 10 s( 30.05%)p 2.33( 69.89%)d 0.00( 0.06%) 0.0000 -0.5479 -0.0185 0.0039 -0.8355 0.0081 -0.0255 0.0060 0.0024 0.0023 -0.0040 -0.0003 0.0000 -0.0219 0.0118 42. (0.01498) BD*( 1) C 4- C 5 ( 50.02%) 0.7072* C 4 s( 35.73%)p 1.80( 64.21%)d 0.00( 0.06%) 0.0000 0.5977 -0.0112 0.0001 0.8003 0.0177 0.0120 0.0316 0.0102 -0.0022 -0.0018 0.0008 -0.0006 0.0197 -0.0152 ( 49.98%) -0.7070* C 5 s( 35.69%)p 1.80( 64.24%)d 0.00( 0.06%) 0.0000 0.5974 -0.0080 -0.0009 -0.8004 -0.0173 0.0192 0.0320 -0.0109 -0.0036 0.0017 0.0005 -0.0007 0.0198 -0.0156 43. (0.33434) BD*( 2) C 4- C 5 ( 50.28%) 0.7091* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0017 -0.0002 -0.0001 0.0130 -0.0018 -0.1076 0.0013 -0.9938 0.0096 -0.0018 -0.0178 0.0094 -0.0009 -0.0021 ( 49.72%) -0.7052* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0003 -0.0005 0.0001 0.0109 -0.0003 -0.1012 0.0017 -0.9945 0.0172 0.0016 0.0174 0.0093 -0.0011 -0.0011 44. (0.01522) BD*( 1) C 4- H 9 ( 38.14%) 0.6175* C 4 s( 28.63%)p 2.49( 71.30%)d 0.00( 0.08%) 0.0000 -0.5349 -0.0121 -0.0025 0.4091 -0.0091 -0.7338 0.0084 0.0839 0.0004 0.0188 -0.0024 0.0050 0.0123 0.0149 ( 61.86%) -0.7865* H 9 s(100.00%) -1.0000 -0.0023 45. (0.01511) BD*( 1) C 5- C 6 ( 49.97%) 0.7069* C 5 s( 35.37%)p 1.83( 64.56%)d 0.00( 0.06%) 0.0000 0.5947 -0.0085 -0.0008 0.4260 0.0369 -0.6763 0.0003 0.0733 0.0003 -0.0165 0.0018 -0.0038 -0.0106 -0.0151 ( 50.03%) -0.7073* C 6 s( 35.29%)p 1.83( 64.65%)d 0.00( 0.06%) 0.0000 0.5940 -0.0081 -0.0007 -0.3802 0.0187 0.7043 0.0321 -0.0676 -0.0027 -0.0178 0.0020 -0.0035 -0.0083 -0.0154 46. (0.01254) BD*( 1) C 5- H 8 ( 38.12%) 0.6174* C 5 s( 28.87%)p 2.46( 71.06%)d 0.00( 0.08%) 0.0000 -0.5371 -0.0132 -0.0016 -0.4189 0.0068 -0.7281 0.0120 0.0697 -0.0013 -0.0196 0.0019 0.0037 0.0114 0.0152 ( 61.88%) -0.7867* H 8 s(100.00%) -1.0000 -0.0016 47. (0.01231) BD*( 1) C 6- H 7 ( 38.10%) 0.6173* C 6 s( 29.25%)p 2.42( 70.67%)d 0.00( 0.08%) 0.0000 -0.5407 -0.0129 -0.0012 -0.8405 0.0131 0.0007 0.0001 -0.0113 0.0000 0.0000 -0.0005 0.0003 -0.0228 0.0154 ( 61.90%) -0.7868* H 7 s(100.00%) -1.0000 -0.0015 48. (0.03324) BD*( 1) C 10- C 11 ( 49.48%) 0.7034* C 10 s( 39.40%)p 1.54( 60.54%)d 0.00( 0.05%) 0.0000 -0.6277 -0.0042 -0.0007 0.4312 0.0280 -0.6441 0.0050 -0.0616 -0.0033 0.0176 0.0026 -0.0032 0.0110 0.0091 ( 50.52%) -0.7108* C 11 s( 38.63%)p 1.59( 61.29%)d 0.00( 0.08%) 0.0000 -0.6215 0.0035 0.0052 -0.4092 -0.0115 0.6379 0.0332 0.1931 0.0032 0.0200 0.0047 -0.0081 0.0091 0.0149 49. (0.35074) BD*( 2) C 10- C 11 ( 63.45%) 0.7966* C 10 s( 0.15%)p99.99( 99.74%)d 0.74( 0.11%) 0.0000 0.0382 -0.0027 0.0014 -0.0179 -0.0043 -0.1435 0.0093 0.9877 -0.0305 0.0012 -0.0079 0.0300 0.0052 0.0100 ( 36.55%) -0.6045* C 11 s( 0.07%)p99.99( 99.90%)d 0.55( 0.04%) 0.0000 0.0255 -0.0022 -0.0004 0.0312 0.0003 -0.2479 0.0083 0.9668 -0.0419 -0.0039 0.0111 -0.0133 -0.0035 -0.0057 50. (0.01309) BD*( 1) C 10- O 14 ( 64.42%) 0.8026* C 10 s( 30.15%)p 2.31( 69.71%)d 0.00( 0.14%) 0.0000 0.5483 -0.0288 0.0050 -0.3368 -0.0377 -0.7487 -0.0547 -0.1362 -0.0109 0.0224 0.0038 0.0093 -0.0243 -0.0158 ( 35.58%) -0.5965* O 14 s( 38.38%)p 1.60( 61.40%)d 0.01( 0.22%) 0.0000 0.6194 -0.0115 -0.0007 0.2927 0.0035 0.7168 0.0122 0.1198 0.0018 0.0292 0.0052 0.0111 -0.0280 -0.0203 51. (0.00752) BD*( 1) C 11- H 12 ( 40.54%) 0.6367* C 11 s( 29.93%)p 2.34( 69.98%)d 0.00( 0.08%) 0.0000 -0.5471 -0.0010 -0.0026 0.8361 0.0208 0.0077 -0.0136 -0.0106 -0.0026 -0.0032 0.0007 -0.0009 -0.0232 0.0164 ( 59.46%) -0.7711* H 12 s(100.00%) -1.0000 -0.0019 52. (0.00957) BD*( 1) C 11- H 13 ( 40.67%) 0.6377* C 11 s( 31.29%)p 2.19( 68.63%)d 0.00( 0.09%) 0.0000 -0.5593 0.0002 -0.0023 -0.3620 0.0078 -0.7271 -0.0269 -0.1601 -0.0078 -0.0191 -0.0046 -0.0098 0.0121 0.0150 ( 59.33%) -0.7703* H 13 s(100.00%) -1.0000 -0.0017 53. (0.00457) RY ( 1) C 1 s( 0.07%)p99.99( 92.32%)d99.99( 7.60%) 0.0000 -0.0133 0.0222 -0.0086 0.0149 0.4940 -0.0277 -0.8200 0.0025 0.0759 0.2345 -0.0191 0.0194 0.1404 0.0243 54. (0.00235) RY ( 2) C 1 s( 0.40%)p99.99( 98.56%)d 2.63( 1.04%) 0.0000 -0.0003 0.0630 -0.0013 -0.0359 0.8502 -0.0192 0.5109 0.0016 -0.0127 -0.0577 -0.0016 0.0054 0.0840 0.0038 55. (0.00071) RY ( 3) C 1 s( 0.00%)p 1.00( 6.88%)d13.54( 93.12%) 0.0000 0.0000 0.0040 -0.0034 0.0000 0.0012 0.0009 -0.0242 0.0070 -0.2610 -0.0678 -0.8059 -0.5202 0.0609 0.0534 56. (0.00041) RY ( 4) C 1 s( 0.01%)p 1.00( 84.12%)d 0.19( 15.87%) 0.0000 0.0001 0.0076 -0.0047 0.0002 -0.0303 0.0012 0.0701 0.0121 0.9139 -0.0180 -0.3777 0.1216 -0.0129 -0.0270 57. (0.00019) RY ( 5) C 1 s( 85.44%)p 0.01( 0.92%)d 0.16( 13.64%) 0.0000 0.0029 0.8836 -0.2715 0.0039 -0.0749 0.0219 -0.0552 -0.0024 -0.0019 -0.2742 0.0268 0.0380 0.2404 0.0358 58. (0.00012) RY ( 6) C 1 s( 14.46%)p 0.04( 0.61%)d 5.87( 84.93%) 0.0000 0.0030 0.3798 0.0182 -0.0253 0.0482 -0.0075 0.0532 0.0002 -0.0170 0.5069 -0.0504 -0.0619 -0.7629 0.0622 59. (0.00005) RY ( 7) C 1 s( 98.20%)p 0.00( 0.08%)d 0.02( 1.73%) 60. (0.00001) RY ( 8) C 1 s( 0.25%)p29.38( 7.47%)d99.99( 92.27%) 61. (0.00000) RY ( 9) C 1 s( 0.09%)p87.96( 8.21%)d99.99( 91.70%) 62. (0.00000) RY (10) C 1 s( 1.14%)p 0.89( 1.01%)d85.97( 97.85%) 63. (0.00531) RY ( 1) C 2 s( 0.27%)p99.99( 94.60%)d18.90( 5.13%) 0.0000 -0.0080 0.0490 -0.0156 -0.0094 -0.6946 -0.0226 -0.6798 0.0015 0.0287 -0.1969 0.0032 0.0073 0.1086 0.0255 64. (0.00336) RY ( 2) C 2 s( 0.02%)p99.99( 98.44%)d73.16( 1.54%) 0.0000 0.0113 -0.0010 0.0090 0.0357 -0.7100 -0.0051 0.6861 0.0010 -0.0909 0.1213 -0.0239 0.0016 0.0048 -0.0057 65. (0.00107) RY ( 3) C 2 s( 0.01%)p 1.00( 97.03%)d 0.03( 2.96%) 0.0000 0.0010 -0.0061 0.0076 -0.0007 -0.0422 -0.0005 0.0876 0.0072 0.9802 0.0124 0.1161 0.1218 0.0325 0.0061 66. (0.00055) RY ( 4) C 2 s( 0.01%)p17.78( 0.21%)d99.99( 99.78%) 0.0000 0.0000 0.0107 0.0004 0.0001 0.0154 -0.0004 0.0039 -0.0078 0.0417 -0.0790 -0.8552 0.5023 -0.0247 -0.0860 67. (0.00027) RY ( 5) C 2 s( 78.25%)p 0.01( 0.44%)d 0.27( 21.30%) 0.0000 0.0062 0.8434 -0.2670 0.0232 0.0103 0.0035 0.0577 0.0002 0.0213 -0.2074 0.0089 -0.0379 -0.3947 0.1126 68. (0.00013) RY ( 6) C 2 s( 19.91%)p 0.03( 0.66%)d 3.99( 79.42%) 0.0000 0.0023 0.3944 -0.2089 -0.0169 0.0690 0.0131 0.0147 -0.0019 -0.0344 0.2859 -0.0069 0.0741 0.8397 0.0427 69. (0.00004) RY ( 7) C 2 s( 98.52%)p 0.00( 0.08%)d 0.01( 1.40%) 70. (0.00002) RY ( 8) C 2 s( 0.57%)p 4.46( 2.53%)d99.99( 96.91%) 71. (0.00002) RY ( 9) C 2 s( 0.72%)p 8.35( 5.99%)d99.99( 93.29%) 72. (0.00000) RY (10) C 2 s( 1.77%)p 0.11( 0.20%)d55.40( 98.03%) 73. (0.00591) RY ( 1) C 3 s( 2.30%)p41.65( 95.77%)d 0.84( 1.93%) 0.0000 -0.0006 0.1503 -0.0201 0.0203 0.5004 0.0212 -0.8391 -0.0028 -0.0483 0.0767 0.0194 -0.0048 0.1135 0.0126 74. (0.00494) RY ( 2) C 3 s( 3.38%)p27.02( 91.43%)d 1.53( 5.19%) 0.0000 0.0016 0.1839 -0.0010 -0.0193 -0.8243 0.0077 -0.4777 -0.0014 -0.0788 0.0611 0.0029 -0.0148 -0.2179 0.0215 75. (0.00095) RY ( 3) C 3 s( 68.55%)p 0.14( 9.91%)d 0.31( 21.54%) 0.0000 0.0061 0.8271 -0.0382 0.0164 0.0720 0.0042 0.1758 0.0070 -0.2503 -0.3090 -0.2945 0.1736 0.0319 0.0455 76. (0.00061) RY ( 4) C 3 s( 4.31%)p 0.24( 1.03%)d21.95( 94.65%) 0.0000 0.0014 0.2077 0.0014 0.0040 -0.0014 0.0055 0.0344 -0.0138 0.0944 -0.2352 0.2774 -0.8875 0.0828 0.1409 77. (0.00045) RY ( 5) C 3 s( 1.74%)p 0.12( 0.21%)d56.35( 98.05%) 0.0000 0.0012 0.1319 0.0011 0.0016 0.0027 0.0083 0.0076 -0.0113 0.0431 -0.3022 0.8632 0.3734 -0.0354 -0.0577 78. (0.00038) RY ( 6) C 3 s( 1.27%)p67.89( 86.26%)d 9.81( 12.47%) 0.0000 0.0012 0.1105 0.0220 -0.0002 -0.0388 0.0129 -0.0855 0.0044 0.9239 -0.2570 -0.2060 0.1174 0.0062 -0.0492 79. (0.00014) RY ( 7) C 3 s( 17.49%)p 0.55( 9.55%)d 4.17( 72.96%) 0.0000 0.0031 0.4169 -0.0332 0.0078 0.0672 -0.0216 0.1657 -0.0037 0.2509 0.8139 0.2148 -0.0156 -0.1170 0.0845 80. (0.00006) RY ( 8) C 3 s( 84.51%)p 0.01( 1.17%)d 0.17( 14.32%) 81. (0.00003) RY ( 9) C 3 s( 13.40%)p 0.36( 4.76%)d 6.11( 81.84%) 82. (0.00000) RY (10) C 3 s( 3.06%)p 0.03( 0.09%)d31.68( 96.85%) 83. (0.00456) RY ( 1) C 4 s( 0.29%)p99.99( 92.44%)d25.48( 7.27%) 0.0000 -0.0128 0.0481 -0.0194 -0.0200 -0.3450 0.0206 0.8928 -0.0016 -0.0860 0.2332 -0.0205 0.0235 0.1293 0.0254 84. (0.00205) RY ( 2) C 4 s( 0.19%)p99.99( 98.43%)d 7.09( 1.37%) 0.0000 0.0086 0.0429 -0.0046 0.0259 -0.9230 0.0155 -0.3627 0.0003 0.0031 -0.0448 -0.0180 0.0101 0.1063 -0.0021 85. (0.00066) RY ( 3) C 4 s( 0.76%)p26.67( 20.24%)d99.99( 79.00%) 0.0000 -0.0007 0.0822 -0.0288 0.0020 0.0305 -0.0002 -0.0313 0.0070 -0.4477 -0.0638 -0.8161 -0.3438 0.0048 0.0415 86. (0.00041) RY ( 4) C 4 s( 0.45%)p99.99( 71.01%)d63.90( 28.54%) 0.0000 -0.0004 0.0650 -0.0155 0.0028 0.0192 -0.0014 -0.0784 -0.0087 -0.8388 0.0381 0.2778 0.4426 -0.0846 -0.0607 87. (0.00017) RY ( 5) C 4 s( 91.61%)p 0.02( 1.39%)d 0.08( 7.00%) 0.0000 0.0049 0.9140 -0.2841 0.0171 0.0306 -0.0073 -0.0439 0.0003 0.1035 0.1497 0.0517 -0.0298 -0.1959 0.0751 88. (0.00012) RY ( 6) C 4 s( 7.55%)p 0.23( 1.74%)d12.01( 90.71%) 0.0000 -0.0034 -0.1701 0.2159 0.0231 -0.1282 0.0109 0.0051 -0.0009 0.0163 0.3540 -0.0236 -0.1249 -0.8700 -0.0935 89. (0.00004) RY ( 7) C 4 s( 69.60%)p 0.03( 2.00%)d 0.41( 28.41%) 90. (0.00002) RY ( 8) C 4 s( 28.29%)p 0.18( 5.08%)d 2.35( 66.63%) 91. (0.00001) RY ( 9) C 4 s( 0.49%)p15.71( 7.68%)d99.99( 91.83%) 92. (0.00000) RY (10) C 4 s( 0.84%)p 0.20( 0.17%)d99.99( 98.99%) 93. (0.00472) RY ( 1) C 5 s( 0.12%)p99.99( 92.66%)d62.42( 7.22%) 0.0000 -0.0134 0.0294 -0.0106 0.0162 0.4736 0.0270 0.8334 -0.0027 -0.0817 -0.2320 0.0244 0.0136 0.1309 0.0227 94. (0.00241) RY ( 2) C 5 s( 0.63%)p99.99( 98.37%)d 1.60( 1.00%) 0.0000 -0.0001 0.0789 -0.0070 -0.0365 0.8598 0.0197 -0.4879 -0.0025 0.0690 0.0398 -0.0071 0.0121 0.0905 0.0052 95. (0.00069) RY ( 3) C 5 s( 0.06%)p42.37( 2.50%)d99.99( 97.44%) 0.0000 0.0001 0.0228 -0.0083 0.0002 -0.0029 -0.0018 -0.0137 -0.0126 -0.1571 -0.0859 -0.8390 0.5014 -0.0363 -0.1017 96. (0.00047) RY ( 4) C 5 s( 0.17%)p99.99( 89.07%)d63.78( 10.76%) 0.0000 0.0000 0.0369 -0.0180 -0.0003 0.0147 -0.0013 -0.1026 -0.0097 -0.9380 0.0229 0.2798 0.1665 -0.0195 -0.0266 97. (0.00020) RY ( 5) C 5 s( 98.23%)p 0.01( 0.79%)d 0.01( 0.98%) 0.0000 0.0051 0.9638 -0.2309 -0.0065 -0.0784 -0.0165 0.0174 0.0015 0.0338 0.0014 0.0000 -0.0232 -0.0466 0.0839 98. (0.00012) RY ( 6) C 5 s( 0.53%)p 2.05( 1.09%)d99.99( 98.38%) 0.0000 0.0001 -0.0168 0.0709 -0.0251 0.0792 0.0151 -0.0609 -0.0018 0.0078 -0.5345 0.0405 -0.0813 -0.8305 -0.0020 99. (0.00005) RY ( 7) C 5 s( 98.46%)p 0.00( 0.04%)d 0.02( 1.50%) 100. (0.00001) RY ( 8) C 5 s( 0.02%)p99.99( 7.47%)d99.99( 92.51%) 101. (0.00000) RY ( 9) C 5 s( 0.06%)p99.99( 7.26%)d99.99( 92.68%) 102. (0.00000) RY (10) C 5 s( 1.79%)p 0.51( 0.92%)d54.30( 97.29%) 103. (0.00451) RY ( 1) C 6 s( 0.13%)p99.99( 92.23%)d56.70( 7.63%) 0.0000 -0.0132 0.0319 -0.0124 0.0309 0.9598 0.0004 -0.0099 0.0003 0.0084 -0.0006 -0.0047 -0.0204 -0.2742 0.0268 104. (0.00222) RY ( 2) C 6 s( 0.00%)p 1.00( 98.94%)d 0.01( 1.06%) 0.0000 0.0000 0.0015 0.0003 0.0002 0.0105 -0.0426 0.9891 0.0036 -0.0953 0.1024 -0.0079 -0.0027 -0.0017 0.0008 105. (0.00064) RY ( 3) C 6 s( 0.01%)p 1.00( 32.30%)d 2.10( 67.69%) 0.0000 0.0001 0.0072 0.0004 0.0000 0.0030 0.0003 -0.0519 0.0008 -0.5660 0.0082 0.1769 0.7910 -0.0775 -0.1180 106. (0.00059) RY ( 4) C 6 s( 0.00%)p 1.00( 59.42%)d 0.68( 40.58%) 0.0000 0.0000 0.0019 -0.0018 -0.0003 -0.0066 0.0010 0.0770 0.0155 0.7668 -0.0321 -0.2250 0.5848 -0.0514 -0.0976 107. (0.00014) RY ( 5) C 6 s( 99.05%)p 0.00( 0.11%)d 0.01( 0.84%) 0.0000 0.0051 0.9499 -0.2970 -0.0171 -0.0283 0.0001 -0.0009 -0.0005 0.0017 -0.0002 -0.0034 0.0093 0.0307 0.0858 108. (0.00011) RY ( 6) C 6 s( 0.00%)p 1.00( 1.12%)d88.31( 98.88%) 0.0000 0.0001 0.0012 0.0024 0.0001 -0.0024 -0.0299 0.1007 0.0029 -0.0123 -0.9894 0.0978 -0.0144 -0.0105 0.0024 109. (0.00004) RY ( 7) C 6 s( 98.88%)p 0.00( 0.01%)d 0.01( 1.11%) 110. (0.00000) RY ( 8) C 6 s( 0.09%)p81.71( 7.44%)d99.99( 92.47%) 111. (0.00000) RY ( 9) C 6 s( 0.07%)p99.99( 8.23%)d99.99( 91.70%) 112. (0.00000) RY (10) C 6 s( 1.83%)p 0.20( 0.37%)d53.37( 97.80%) 113. (0.00081) RY ( 1) H 7 s(100.00%) -0.0015 1.0000 114. (0.00090) RY ( 1) H 8 s(100.00%) -0.0016 1.0000 115. (0.00124) RY ( 1) H 9 s(100.00%) -0.0023 1.0000 116. (0.01536) RY ( 1) C 10 s( 7.62%)p12.04( 91.74%)d 0.08( 0.64%) 0.0000 0.0452 0.2710 0.0265 -0.0236 0.2717 -0.0424 0.9096 -0.0117 0.1174 0.0442 -0.0005 0.0217 -0.0616 -0.0140 117. (0.00726) RY ( 2) C 10 s( 0.83%)p98.69( 82.34%)d20.17( 16.82%) 0.0000 0.0279 0.0736 0.0464 -0.0221 0.8626 0.0049 -0.2805 0.0066 0.0075 0.3091 0.0600 -0.0490 0.2562 -0.0322 118. (0.00368) RY ( 3) C 10 s( 0.31%)p13.36( 4.16%)d99.99( 95.53%) 0.0000 -0.0005 0.0477 -0.0290 -0.0008 0.0004 -0.0045 0.0178 0.0238 -0.2018 0.0006 -0.1019 -0.9068 -0.1736 -0.3041 119. (0.00170) RY ( 4) C 10 s( 0.37%)p50.15( 18.66%)d99.99( 80.97%) 0.0000 0.0055 0.0601 0.0092 0.0198 0.3470 -0.0076 -0.1725 0.0094 0.1894 -0.5193 -0.0258 0.0955 -0.7281 0.0125 120. (0.00081) RY ( 5) C 10 s( 43.89%)p 0.54( 23.58%)d 0.74( 32.53%) 0.0000 -0.0024 0.6602 0.0551 -0.0219 -0.1278 -0.0297 -0.1726 0.0165 0.4337 -0.3516 0.2011 -0.1458 0.3716 -0.0433 121. (0.00058) RY ( 6) C 10 s( 13.86%)p 2.18( 30.14%)d 4.04( 56.00%) 0.0000 0.0015 0.3711 0.0296 -0.0116 0.0615 -0.0106 -0.0408 -0.0283 -0.5431 -0.2575 -0.6624 0.1575 0.1572 0.0737 122. (0.00012) RY ( 7) C 10 s( 54.78%)p 0.17( 9.56%)d 0.65( 35.66%) 0.0000 -0.0201 0.3902 0.6286 0.0083 -0.1478 0.0185 -0.1025 -0.0032 -0.2506 0.3722 0.2377 0.1496 -0.3287 -0.1764 123. (0.00008) RY ( 8) C 10 s( 73.64%)p 0.07( 5.01%)d 0.29( 21.36%) 124. (0.00002) RY ( 9) C 10 s( 1.17%)p29.73( 34.81%)d54.68( 64.02%) 125. (0.00000) RY (10) C 10 s( 3.78%)p 0.03( 0.11%)d25.43( 96.11%) 126. (0.00192) RY ( 1) C 11 s( 2.06%)p45.39( 93.36%)d 2.23( 4.58%) 0.0000 -0.0035 0.1313 -0.0576 -0.0041 -0.6543 0.0202 -0.7055 0.0079 -0.0853 -0.0180 0.0010 0.0218 -0.2115 0.0180 127. (0.00154) RY ( 2) C 11 s( 0.01%)p99.99( 95.72%)d99.99( 4.26%) 0.0000 -0.0012 0.0096 0.0063 -0.0012 0.0649 -0.0087 -0.1774 0.0374 0.9592 -0.0071 0.0371 -0.1932 -0.0153 -0.0606 128. (0.00043) RY ( 3) C 11 s( 40.13%)p 1.19( 47.85%)d 0.30( 12.02%) 0.0000 -0.0030 0.6328 0.0277 0.0246 -0.4837 -0.0214 0.4807 -0.0041 0.1112 -0.2335 -0.0273 -0.0458 0.2486 0.0325 129. (0.00030) RY ( 4) C 11 s( 17.28%)p 2.60( 44.89%)d 2.19( 37.83%) 0.0000 0.0076 0.4011 -0.1088 -0.0043 0.4681 0.0386 -0.4598 0.0089 -0.1297 -0.3981 -0.1024 -0.0971 0.4463 0.0271 130. (0.00003) RY ( 5) C 11 s( 37.37%)p 0.20( 7.43%)d 1.48( 55.20%) 131. (0.00001) RY ( 6) C 11 s( 42.40%)p 0.02( 0.66%)d 1.34( 56.94%) 132. (0.00001) RY ( 7) C 11 s( 41.77%)p 0.08( 3.40%)d 1.31( 54.84%) 133. (0.00000) RY ( 8) C 11 s( 14.82%)p 0.15( 2.29%)d 5.59( 82.88%) 134. (0.00000) RY ( 9) C 11 s( 1.60%)p 2.11( 3.36%)d59.56( 95.04%) 135. (0.00000) RY (10) C 11 s( 2.66%)p 0.46( 1.23%)d36.15( 96.11%) 136. (0.00179) RY ( 1) H 12 s(100.00%) -0.0019 1.0000 137. (0.00092) RY ( 1) H 13 s(100.00%) -0.0017 1.0000 138. (0.00143) RY ( 1) O 14 s( 0.11%)p99.99( 96.59%)d29.71( 3.30%) 0.0000 -0.0007 0.0279 0.0181 -0.0011 -0.8017 -0.0018 0.2386 -0.0035 0.5160 -0.0750 -0.0100 0.1089 -0.1204 0.0292 139. (0.00136) RY ( 2) O 14 s( 0.02%)p99.99( 96.34%)d99.99( 3.64%) 0.0000 -0.0004 0.0136 0.0005 -0.0016 -0.4316 -0.0023 0.3318 0.0058 -0.8167 -0.0356 -0.0121 -0.1549 -0.0939 -0.0463 140. (0.00008) RY ( 3) O 14 s( 85.58%)p 0.04( 3.07%)d 0.13( 11.35%) 141. (0.00006) RY ( 4) O 14 s( 32.91%)p 1.86( 61.32%)d 0.18( 5.77%) 142. (0.00004) RY ( 5) O 14 s( 65.85%)p 0.40( 26.28%)d 0.12( 7.87%) 143. (0.00002) RY ( 6) O 14 s( 7.04%)p 0.76( 5.33%)d12.45( 87.63%) 144. (0.00001) RY ( 7) O 14 s( 1.66%)p 0.25( 0.41%)d59.15( 97.93%) 145. (0.00000) RY ( 8) O 14 s( 1.66%)p 0.10( 0.17%)d59.06( 98.17%) 146. (0.00000) RY ( 9) O 14 s( 0.46%)p12.48( 5.73%)d99.99( 93.81%) 147. (0.00000) RY (10) O 14 s( 4.73%)p 1.10( 5.21%)d19.02( 90.05%) 148. (0.00358) RY ( 1) H 15 s(100.00%) -0.0069 1.0000 149. (0.00090) RY ( 1) H 16 s(100.00%) -0.0017 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 =============================================================================== 10. LP ( 1) O 14 -- -- 99.5 244.5 -- -- -- -- 11. LP ( 2) O 14 -- -- 96.1 338.0 -- -- -- -- 12. LP ( 3) O 14 -- -- 10.6 283.2 -- -- -- -- 13. BD ( 1) C 1- C 2 91.0 179.6 90.9 181.3 1.6 88.8 358.0 1.6 14. BD ( 1) C 1- C 6 93.8 59.3 93.5 57.3 2.0 85.8 241.4 2.1 15. BD ( 2) C 1- C 6 93.8 59.3 175.8 286.9 89.0 174.4 271.5 89.1 17. BD ( 1) C 2- C 3 94.2 121.3 -- -- -- 86.0 300.3 1.0 18. BD ( 2) C 2- C 3 94.2 121.3 5.3 101.8 89.2 3.9 94.5 89.3 20. BD ( 1) C 3- C 4 94.3 58.4 93.7 60.9 2.5 85.1 237.4 1.2 21. BD ( 1) C 3- C 10 90.3 183.4 91.0 182.3 1.3 -- -- -- 22. BD ( 1) C 4- C 5 89.3 0.0 89.4 1.2 1.3 90.8 178.4 1.6 23. BD ( 2) C 4- C 5 89.3 0.0 173.5 281.5 89.4 173.9 269.8 89.3 25. BD ( 1) C 5- C 6 85.0 300.4 84.8 302.4 2.0 94.9 118.3 2.1 28. BD ( 1) C 10- C 11 80.4 121.6 84.8 124.1 5.0 103.6 302.1 4.0 29. BD ( 2) C 10- C 11 80.4 121.6 6.2 252.4 84.5 15.9 280.1 84.7 30. BD ( 1) C 10- O 14 99.1 247.2 99.3 245.8 1.4 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. C 11:- C 10-: O 14 63.8/36.2 3.9577 29 12 45 46 12 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 10. LP ( 1) O 14 41. BD*( 1) C 3- C 10 1.49 0.95 0.034 10. LP ( 1) O 14 48. BD*( 1) C 10- C 11 1.84 1.13 0.041 10. LP ( 1) O 14 116. RY ( 1) C 10 9.76 1.41 0.105 11. LP ( 2) O 14 39. BD*( 1) C 2- H 15 0.88 0.67 0.022 11. LP ( 2) O 14 40. BD*( 1) C 3- C 4 0.60 0.77 0.019 11. LP ( 2) O 14 41. BD*( 1) C 3- C 10 18.52 0.63 0.097 11. LP ( 2) O 14 48. BD*( 1) C 10- C 11 12.89 0.81 0.091 11. LP ( 2) O 14 117. RY ( 2) C 10 1.28 1.35 0.037 11. LP ( 2) O 14 119. RY ( 4) C 10 1.59 2.43 0.055 12. LP ( 3) O 14 49. BD*( 2) C 10- C 11 85.51 0.25 0.131 12. LP ( 3) O 14 118. RY ( 3) C 10 2.96 2.22 0.072 12. LP ( 3) O 14 124. RY ( 9) C 10 0.65 1.78 0.030 13. BD ( 1) C 1- C 2 34. BD*( 1) C 1- C 6 1.69 1.16 0.039 13. BD ( 1) C 1- C 2 36. BD*( 1) C 1- H 16 1.02 1.05 0.029 13. BD ( 1) C 1- C 2 37. BD*( 1) C 2- C 3 1.80 1.17 0.041 13. BD ( 1) C 1- C 2 39. BD*( 1) C 2- H 15 1.14 1.07 0.031 13. BD ( 1) C 1- C 2 41. BD*( 1) C 3- C 10 2.08 1.03 0.041 13. BD ( 1) C 1- C 2 47. BD*( 1) C 6- H 7 1.98 1.05 0.041 13. BD ( 1) C 1- C 2 74. RY ( 2) C 3 2.26 1.91 0.059 13. BD ( 1) C 1- C 2 103. RY ( 1) C 6 0.88 1.84 0.036 13. BD ( 1) C 1- C 2 104. RY ( 2) C 6 0.83 1.28 0.029 14. BD ( 1) C 1- C 6 33. BD*( 1) C 1- C 2 1.69 1.17 0.040 14. BD ( 1) C 1- C 6 36. BD*( 1) C 1- H 16 0.99 1.06 0.029 14. BD ( 1) C 1- C 6 39. BD*( 1) C 2- H 15 1.92 1.07 0.040 14. BD ( 1) C 1- C 6 45. BD*( 1) C 5- C 6 1.58 1.16 0.038 14. BD ( 1) C 1- C 6 46. BD*( 1) C 5- H 8 1.98 1.05 0.041 14. BD ( 1) C 1- C 6 47. BD*( 1) C 6- H 7 1.03 1.06 0.029 14. BD ( 1) C 1- C 6 63. RY ( 1) C 2 0.60 1.85 0.030 14. BD ( 1) C 1- C 6 64. RY ( 2) C 2 1.45 1.38 0.040 14. BD ( 1) C 1- C 6 93. RY ( 1) C 5 0.96 1.84 0.038 14. BD ( 1) C 1- C 6 94. RY ( 2) C 5 0.87 1.30 0.030 15. BD ( 2) C 1- C 6 38. BD*( 2) C 2- C 3 18.53 0.30 0.066 15. BD ( 2) C 1- C 6 43. BD*( 2) C 4- C 5 20.18 0.28 0.067 15. BD ( 2) C 1- C 6 65. RY ( 3) C 2 1.55 0.90 0.033 15. BD ( 2) C 1- C 6 95. RY ( 3) C 5 0.63 2.16 0.033 15. BD ( 2) C 1- C 6 96. RY ( 4) C 5 1.06 0.97 0.029 15. BD ( 2) C 1- C 6 106. RY ( 4) C 6 0.51 1.37 0.024 16. BD ( 1) C 1- H 16 37. BD*( 1) C 2- C 3 3.22 1.07 0.052 16. BD ( 1) C 1- H 16 45. BD*( 1) C 5- C 6 3.03 1.06 0.051 16. BD ( 1) C 1- H 16 63. RY ( 1) C 2 0.76 1.75 0.033 16. BD ( 1) C 1- H 16 103. RY ( 1) C 6 0.91 1.75 0.036 17. BD ( 1) C 2- C 3 33. BD*( 1) C 1- C 2 1.68 1.16 0.039 17. BD ( 1) C 2- C 3 36. BD*( 1) C 1- H 16 1.89 1.04 0.040 17. BD ( 1) C 2- C 3 39. BD*( 1) C 2- H 15 1.15 1.06 0.031 17. BD ( 1) C 2- C 3 40. BD*( 1) C 3- C 4 2.03 1.15 0.043 17. BD ( 1) C 2- C 3 41. BD*( 1) C 3- C 10 1.30 1.02 0.032 17. BD ( 1) C 2- C 3 44. BD*( 1) C 4- H 9 2.15 1.05 0.042 17. BD ( 1) C 2- C 3 48. BD*( 1) C 10- C 11 1.01 1.20 0.031 17. BD ( 1) C 2- C 3 53. RY ( 1) C 1 0.90 1.83 0.036 17. BD ( 1) C 2- C 3 54. RY ( 2) C 1 0.97 1.28 0.031 17. BD ( 1) C 2- C 3 83. RY ( 1) C 4 0.61 1.84 0.030 17. BD ( 1) C 2- C 3 116. RY ( 1) C 10 1.35 1.48 0.040 18. BD ( 2) C 2- C 3 35. BD*( 2) C 1- C 6 23.32 0.26 0.070 18. BD ( 2) C 2- C 3 43. BD*( 2) C 4- C 5 20.89 0.27 0.067 18. BD ( 2) C 2- C 3 49. BD*( 2) C 10- C 11 13.47 0.30 0.057 18. BD ( 2) C 2- C 3 56. RY ( 4) C 1 2.02 1.02 0.040 18. BD ( 2) C 2- C 3 86. RY ( 4) C 4 1.81 1.20 0.042 19. BD ( 1) C 2- H 15 34. BD*( 1) C 1- C 6 3.16 1.05 0.051 19. BD ( 1) C 2- H 15 37. BD*( 1) C 2- C 3 0.69 1.06 0.024 19. BD ( 1) C 2- H 15 40. BD*( 1) C 3- C 4 3.50 1.05 0.054 19. BD ( 1) C 2- H 15 53. RY ( 1) C 1 0.84 1.74 0.034 19. BD ( 1) C 2- H 15 74. RY ( 2) C 3 1.07 1.80 0.039 20. BD ( 1) C 3- C 4 37. BD*( 1) C 2- C 3 2.05 1.16 0.044 20. BD ( 1) C 3- C 4 39. BD*( 1) C 2- H 15 1.81 1.06 0.039 20. BD ( 1) C 3- C 4 41. BD*( 1) C 3- C 10 1.26 1.02 0.032 20. BD ( 1) C 3- C 4 42. BD*( 1) C 4- C 5 1.79 1.16 0.041 20. BD ( 1) C 3- C 4 44. BD*( 1) C 4- H 9 1.15 1.05 0.031 20. BD ( 1) C 3- C 4 46. BD*( 1) C 5- H 8 1.77 1.04 0.038 20. BD ( 1) C 3- C 4 50. BD*( 1) C 10- O 14 0.90 1.14 0.029 20. BD ( 1) C 3- C 4 63. RY ( 1) C 2 0.87 1.84 0.036 20. BD ( 1) C 3- C 4 93. RY ( 1) C 5 0.97 1.83 0.038 20. BD ( 1) C 3- C 4 94. RY ( 2) C 5 0.93 1.29 0.031 21. BD ( 1) C 3- C 10 33. BD*( 1) C 1- C 2 2.34 1.10 0.045 21. BD ( 1) C 3- C 10 37. BD*( 1) C 2- C 3 1.05 1.09 0.030 21. BD ( 1) C 3- C 10 40. BD*( 1) C 3- C 4 1.17 1.09 0.032 21. BD ( 1) C 3- C 10 42. BD*( 1) C 4- C 5 1.90 1.09 0.041 21. BD ( 1) C 3- C 10 48. BD*( 1) C 10- C 11 0.64 1.14 0.024 21. BD ( 1) C 3- C 10 51. BD*( 1) C 11- H 12 2.13 1.01 0.041 21. BD ( 1) C 3- C 10 63. RY ( 1) C 2 1.47 1.77 0.046 21. BD ( 1) C 3- C 10 83. RY ( 1) C 4 0.90 1.78 0.036 21. BD ( 1) C 3- C 10 126. RY ( 1) C 11 1.18 1.61 0.039 21. BD ( 1) C 3- C 10 138. RY ( 1) O 14 0.54 1.67 0.027 22. BD ( 1) C 4- C 5 40. BD*( 1) C 3- C 4 1.95 1.17 0.043 22. BD ( 1) C 4- C 5 41. BD*( 1) C 3- C 10 2.57 1.03 0.046 22. BD ( 1) C 4- C 5 44. BD*( 1) C 4- H 9 1.07 1.06 0.030 22. BD ( 1) C 4- C 5 45. BD*( 1) C 5- C 6 1.66 1.16 0.039 22. BD ( 1) C 4- C 5 46. BD*( 1) C 5- H 8 1.02 1.05 0.029 22. BD ( 1) C 4- C 5 47. BD*( 1) C 6- H 7 1.94 1.06 0.040 22. BD ( 1) C 4- C 5 73. RY ( 1) C 3 2.25 1.72 0.056 22. BD ( 1) C 4- C 5 103. RY ( 1) C 6 0.86 1.84 0.036 22. BD ( 1) C 4- C 5 104. RY ( 2) C 6 0.86 1.28 0.030 23. BD ( 2) C 4- C 5 35. BD*( 2) C 1- C 6 19.78 0.28 0.066 23. BD ( 2) C 4- C 5 38. BD*( 2) C 2- C 3 19.31 0.30 0.067 23. BD ( 2) C 4- C 5 78. RY ( 6) C 3 0.57 1.15 0.023 23. BD ( 2) C 4- C 5 86. RY ( 4) C 4 0.52 1.22 0.022 23. BD ( 2) C 4- C 5 106. RY ( 4) C 6 1.70 1.37 0.043 24. BD ( 1) C 4- H 9 37. BD*( 1) C 2- C 3 3.22 1.07 0.052 24. BD ( 1) C 4- H 9 40. BD*( 1) C 3- C 4 0.62 1.06 0.023 24. BD ( 1) C 4- H 9 45. BD*( 1) C 5- C 6 3.25 1.06 0.052 24. BD ( 1) C 4- H 9 73. RY ( 1) C 3 0.54 1.62 0.026 24. BD ( 1) C 4- H 9 74. RY ( 2) C 3 0.89 1.81 0.036 24. BD ( 1) C 4- H 9 93. RY ( 1) C 5 0.94 1.74 0.036 25. BD ( 1) C 5- C 6 34. BD*( 1) C 1- C 6 1.59 1.16 0.038 25. BD ( 1) C 5- C 6 36. BD*( 1) C 1- H 16 2.00 1.06 0.041 25. BD ( 1) C 5- C 6 42. BD*( 1) C 4- C 5 1.66 1.17 0.039 25. BD ( 1) C 5- C 6 44. BD*( 1) C 4- H 9 1.83 1.06 0.039 25. BD ( 1) C 5- C 6 46. BD*( 1) C 5- H 8 0.99 1.05 0.029 25. BD ( 1) C 5- C 6 47. BD*( 1) C 6- H 7 1.01 1.06 0.029 25. BD ( 1) C 5- C 6 53. RY ( 1) C 1 1.00 1.85 0.038 25. BD ( 1) C 5- C 6 54. RY ( 2) C 1 0.81 1.30 0.029 25. BD ( 1) C 5- C 6 83. RY ( 1) C 4 1.21 1.86 0.042 25. BD ( 1) C 5- C 6 84. RY ( 2) C 4 0.58 1.40 0.025 26. BD ( 1) C 5- H 8 34. BD*( 1) C 1- C 6 2.99 1.07 0.050 26. BD ( 1) C 5- H 8 40. BD*( 1) C 3- C 4 3.29 1.07 0.053 26. BD ( 1) C 5- H 8 83. RY ( 1) C 4 0.97 1.76 0.037 26. BD ( 1) C 5- H 8 103. RY ( 1) C 6 0.91 1.75 0.036 27. BD ( 1) C 6- H 7 33. BD*( 1) C 1- C 2 2.97 1.08 0.051 27. BD ( 1) C 6- H 7 42. BD*( 1) C 4- C 5 2.99 1.08 0.051 27. BD ( 1) C 6- H 7 53. RY ( 1) C 1 0.94 1.75 0.036 27. BD ( 1) C 6- H 7 93. RY ( 1) C 5 0.93 1.75 0.036 28. BD ( 1) C 10- C 11 37. BD*( 1) C 2- C 3 1.49 1.14 0.037 28. BD ( 1) C 10- C 11 41. BD*( 1) C 3- C 10 1.03 1.00 0.029 28. BD ( 1) C 10- C 11 50. BD*( 1) C 10- O 14 0.94 1.12 0.029 28. BD ( 1) C 10- C 11 51. BD*( 1) C 11- H 12 0.90 1.05 0.028 28. BD ( 1) C 10- C 11 52. BD*( 1) C 11- H 13 0.86 1.06 0.027 28. BD ( 1) C 10- C 11 73. RY ( 1) C 3 1.81 1.70 0.049 29. BD ( 2) C 10- C 11 38. BD*( 2) C 2- C 3 10.68 0.27 0.048 29. BD ( 2) C 10- C 11 49. BD*( 2) C 10- C 11 2.44 0.29 0.024 29. BD ( 2) C 10- C 11 139. RY ( 2) O 14 0.83 1.34 0.030 30. BD ( 1) C 10- O 14 40. BD*( 1) C 3- C 4 1.11 1.34 0.034 30. BD ( 1) C 10- O 14 48. BD*( 1) C 10- C 11 1.54 1.39 0.041 30. BD ( 1) C 10- O 14 52. BD*( 1) C 11- H 13 0.95 1.27 0.031 31. BD ( 1) C 11- H 12 41. BD*( 1) C 3- C 10 4.67 0.89 0.058 31. BD ( 1) C 11- H 12 48. BD*( 1) C 10- C 11 0.64 1.07 0.023 31. BD ( 1) C 11- H 12 50. BD*( 1) C 10- O 14 0.72 1.01 0.024 31. BD ( 1) C 11- H 12 116. RY ( 1) C 10 0.92 1.36 0.031 32. BD ( 1) C 11- H 13 44. BD*( 1) C 4- H 9 0.52 0.93 0.020 32. BD ( 1) C 11- H 13 48. BD*( 1) C 10- C 11 0.53 1.08 0.021 32. BD ( 1) C 11- H 13 50. BD*( 1) C 10- O 14 4.80 1.02 0.062 32. BD ( 1) C 11- H 13 117. RY ( 2) C 10 1.49 1.62 0.044 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H7O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.17247 2. CR ( 1) C 2 2.00000 -10.16100 3. CR ( 1) C 3 2.00000 -10.16381 4. CR ( 1) C 4 2.00000 -10.16794 5. CR ( 1) C 5 2.00000 -10.17327 6. CR ( 1) C 6 2.00000 -10.17249 7. CR ( 1) C 10 2.00000 -10.18141 8. CR ( 1) C 11 2.00000 -10.09891 9. CR ( 1) O 14 2.00000 -19.02132 10. LP ( 1) O 14 1.97819 -0.47824 116(v),48(v),41(v) 11. LP ( 2) O 14 1.89506 -0.16280 41(v),48(v),119(v),117(v) 39(r),40(r) 12. LP ( 3) O 14 1.66759 -0.15861 49(v),118(v),124(v) 13. BD ( 1) C 1- C 2 1.98137 -0.55907 74(v),41(v),47(v),37(g) 34(g),39(g),36(g),103(v) 104(v) 14. BD ( 1) C 1- C 6 1.98146 -0.56218 46(v),39(v),33(g),45(g) 64(v),47(g),36(g),93(v) 94(v),63(v) 15. BD ( 2) C 1- C 6 1.68269 -0.22786 43(v),38(v),65(v),96(v) 95(v),106(g) 16. BD ( 1) C 1- H 16 1.98400 -0.46552 37(v),45(v),103(v),63(v) 17. BD ( 1) C 2- C 3 1.97588 -0.54497 44(v),40(g),36(v),33(g) 116(v),41(g),39(g),48(v) 54(v),53(v),83(v) 18. BD ( 2) C 2- C 3 1.61796 -0.21166 35(v),43(v),49(v),56(v) 86(v) 19. BD ( 1) C 2- H 15 1.98170 -0.44921 40(v),34(v),74(v),53(v) 37(g) 20. BD ( 1) C 3- C 4 1.97775 -0.55171 37(g),39(v),42(g),46(v) 41(g),44(g),93(v),94(v) 50(v),63(v) 21. BD ( 1) C 3- C 10 1.97556 -0.48596 33(v),51(v),42(v),63(v) 126(v),40(g),37(g),83(v) 48(g),138(v) 22. BD ( 1) C 4- C 5 1.98104 -0.56135 41(v),73(v),40(g),47(v) 45(g),44(g),46(g),103(v) 104(v) 23. BD ( 2) C 4- C 5 1.69032 -0.22707 35(v),38(v),106(v),78(v) 86(g) 24. BD ( 1) C 4- H 9 1.98223 -0.45972 45(v),37(v),93(v),74(v) 40(g),73(v) 25. BD ( 1) C 5- C 6 1.98135 -0.56213 36(v),44(v),42(g),34(g) 83(v),47(g),53(v),46(g) 54(v),84(v) 26. BD ( 1) C 5- H 8 1.98387 -0.46654 40(v),34(v),83(v),103(v) 27. BD ( 1) C 6- H 7 1.98430 -0.46814 42(v),33(v),53(v),93(v) 28. BD ( 1) C 10- C 11 1.99008 -0.53419 73(v),37(v),41(g),50(g) 51(g),52(g) 29. BD ( 2) C 10- C 11 1.93934 -0.19820 38(v),49(g),139(v) 30. BD ( 1) C 10- O 14 1.99358 -0.73970 48(g),40(v),52(v) 31. BD ( 1) C 11- H 12 1.98664 -0.41964 41(v),116(v),50(v),48(g) 32. BD ( 1) C 11- H 13 1.98624 -0.42762 50(v),117(v),48(g),44(r) ------ non-Lewis ---------------------------------- 33. BD*( 1) C 1- C 2 0.01467 0.61264 34. BD*( 1) C 1- C 6 0.01549 0.60041 35. BD*( 2) C 1- C 6 0.35526 0.05188 36. BD*( 1) C 1- H 16 0.01307 0.49292 37. BD*( 1) C 2- C 3 0.01922 0.60641 38. BD*( 2) C 2- C 3 0.34473 0.06822 39. BD*( 1) C 2- H 15 0.02117 0.51140 40. BD*( 1) C 3- C 4 0.02159 0.60443 41. BD*( 1) C 3- C 10 0.07331 0.47044 42. BD*( 1) C 4- C 5 0.01498 0.60778 43. BD*( 2) C 4- C 5 0.33434 0.05490 44. BD*( 1) C 4- H 9 0.01522 0.50030 45. BD*( 1) C 5- C 6 0.01511 0.59762 46. BD*( 1) C 5- H 8 0.01254 0.49262 47. BD*( 1) C 6- H 7 0.01231 0.49379 48. BD*( 1) C 10- C 11 0.03324 0.65164 49. BD*( 2) C 10- C 11 0.35074 0.09179 50. BD*( 1) C 10- O 14 0.01309 0.58757 51. BD*( 1) C 11- H 12 0.00752 0.51912 52. BD*( 1) C 11- H 13 0.00957 0.52730 53. RY ( 1) C 1 0.00457 1.28657 54. RY ( 2) C 1 0.00235 0.73505 55. RY ( 3) C 1 0.00071 1.87409 56. RY ( 4) C 1 0.00041 0.80702 57. RY ( 5) C 1 0.00019 1.22071 58. RY ( 6) C 1 0.00012 2.22086 59. RY ( 7) C 1 0.00005 4.22909 60. RY ( 8) C 1 0.00001 1.97291 61. RY ( 9) C 1 0.00000 1.90882 62. RY (10) C 1 0.00000 2.36482 63. RY ( 1) C 2 0.00531 1.28457 64. RY ( 2) C 2 0.00336 0.81459 65. RY ( 3) C 2 0.00107 0.66823 66. RY ( 4) C 2 0.00055 1.96877 67. RY ( 5) C 2 0.00027 1.36446 68. RY ( 6) C 2 0.00013 2.19999 69. RY ( 7) C 2 0.00004 4.10701 70. RY ( 8) C 2 0.00002 1.83840 71. RY ( 9) C 2 0.00002 2.30345 72. RY (10) C 2 0.00000 2.30762 73. RY ( 1) C 3 0.00591 1.16083 74. RY ( 2) C 3 0.00494 1.35156 75. RY ( 3) C 3 0.00095 1.30492 76. RY ( 4) C 3 0.00061 1.95986 77. RY ( 5) C 3 0.00045 2.01426 78. RY ( 6) C 3 0.00038 0.92263 79. RY ( 7) C 3 0.00014 2.04946 80. RY ( 8) C 3 0.00006 4.00590 81. RY ( 9) C 3 0.00003 2.58855 82. RY (10) C 3 0.00000 2.38931 83. RY ( 1) C 4 0.00456 1.29383 84. RY ( 2) C 4 0.00205 0.83295 85. RY ( 3) C 4 0.00066 1.69553 86. RY ( 4) C 4 0.00041 0.99331 87. RY ( 5) C 4 0.00017 1.13672 88. RY ( 6) C 4 0.00012 2.36085 89. RY ( 7) C 4 0.00004 3.54863 90. RY ( 8) C 4 0.00002 2.83729 91. RY ( 9) C 4 0.00001 1.78265 92. RY (10) C 4 0.00000 2.34292 93. RY ( 1) C 5 0.00472 1.28007 94. RY ( 2) C 5 0.00241 0.73417 95. RY ( 3) C 5 0.00069 1.93270 96. RY ( 4) C 5 0.00047 0.73882 97. RY ( 5) C 5 0.00020 1.01202 98. RY ( 6) C 5 0.00012 2.37835 99. RY ( 7) C 5 0.00005 4.24098 100. RY ( 8) C 5 0.00001 1.79253 101. RY ( 9) C 5 0.00000 2.19721 102. RY (10) C 5 0.00000 2.28711 103. RY ( 1) C 6 0.00451 1.28191 104. RY ( 2) C 6 0.00222 0.72326 105. RY ( 3) C 6 0.00064 1.51689 106. RY ( 4) C 6 0.00059 1.14704 107. RY ( 5) C 6 0.00014 1.00352 108. RY ( 6) C 6 0.00011 2.37272 109. RY ( 7) C 6 0.00004 4.24606 110. RY ( 8) C 6 0.00000 2.17198 111. RY ( 9) C 6 0.00000 1.75792 112. RY (10) C 6 0.00000 2.33368 113. RY ( 1) H 7 0.00081 0.58873 114. RY ( 1) H 8 0.00090 0.59060 115. RY ( 1) H 9 0.00124 0.65485 116. RY ( 1) C 10 0.01536 0.93552 117. RY ( 2) C 10 0.00726 1.18763 118. RY ( 3) C 10 0.00368 2.06395 119. RY ( 4) C 10 0.00170 2.27017 120. RY ( 5) C 10 0.00081 1.74709 121. RY ( 6) C 10 0.00058 1.65704 122. RY ( 7) C 10 0.00012 3.36036 123. RY ( 8) C 10 0.00008 2.13426 124. RY ( 9) C 10 0.00002 1.61897 125. RY (10) C 10 0.00000 2.34848 126. RY ( 1) C 11 0.00192 1.12669 127. RY ( 2) C 11 0.00154 0.69036 128. RY ( 3) C 11 0.00043 0.99607 129. RY ( 4) C 11 0.00030 1.39625 130. RY ( 5) C 11 0.00003 2.04167 131. RY ( 6) C 11 0.00001 2.82279 132. RY ( 7) C 11 0.00001 2.76390 133. RY ( 8) C 11 0.00000 2.09760 134. RY ( 9) C 11 0.00000 2.01929 135. RY (10) C 11 0.00000 2.24371 136. RY ( 1) H 12 0.00179 0.66716 137. RY ( 1) H 13 0.00092 0.72003 138. RY ( 1) O 14 0.00143 1.18255 139. RY ( 2) O 14 0.00136 1.14029 140. RY ( 3) O 14 0.00008 2.81669 141. RY ( 4) O 14 0.00006 1.53350 142. RY ( 5) O 14 0.00004 2.03444 143. RY ( 6) O 14 0.00002 2.43928 144. RY ( 7) O 14 0.00001 1.99293 145. RY ( 8) O 14 0.00000 2.07491 146. RY ( 9) O 14 0.00000 2.30511 147. RY (10) O 14 0.00000 2.73625 148. RY ( 1) H 15 0.00358 0.63409 149. RY ( 1) H 16 0.00090 0.59133 ------------------------------- Total Lewis 62.19818 ( 97.1847%) Valence non-Lewis 1.69718 ( 2.6518%) Rydberg non-Lewis 0.10465 ( 0.1635%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 14 3 END BOND S 1 2 D 1 6 S 1 16 D 2 3 S 2 15 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 D 10 11 S 10 14 S 11 12 S 11 13 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) 8 initial TOPO matrices: NLS = 1; NBI = 7; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 8/8 0.07783983 8 26 0 241 0 1.579 1.277 2 47/338 0.07725287 46 828 -4 0 0 0.046 0.028 QPNRT(47/338): D(0)=0.10999766; D(w)=0.07725287; dbmax=0.046; dbrms=0.028 Timing(sec): search=8.92; Gram matrix=1.97; minimize=0.08; other=0.24 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 0 3. C 0 2 0 1 0 0 0 0 0 1 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 0 6. C 2 0 0 0 1 0 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 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10. C 0 0 1 0 0 0 0 0 0 0 2 0 0 1 0 0 11. C 0 0 0 0 0 0 0 0 0 2 0 1 1 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 14. O 0 0 0 0 0 0 0 0 0 1 0 0 0 3 0 0 15. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 16.95 2 16.72 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 3 16.49 ( C 10- C 11), C 10- O 14, C 11, ( O 14) 4 14.74 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 10- C 11), C 10- O 14, C 11, ( O 14) 5 4.73 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 3- C 10), ( C 4- C 5), C 5- C 6, C 10- O 14, C 3, ( O 14) 6 2.58 ( C 3- C 4), C 3- C 10, ( C 10- C 11), C 4, C 11, ( O 14) 7 1.95 ( C 2- C 3), C 3- C 10, ( C 10- C 11), C 2 8 1.93 ( C 3- C 10), C 10- O 14, ( C 11- H 12), C 11, H 12, ( O 14) 9 1.60 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 10, ( C 4- C 5), C 5- C 6, ( C 10- C 11), C 4 10 1.55 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 10), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 10- C 11), C 10- O 14, C 10, C 11, ( O 14) 11 1.31 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 15), C 3- C 4, ( C 4- C 5), C 5- C 6, C 6 12 1.20 ( C 3- C 4), C 4- C 5, ( C 5- H 8), C 3 13 0.98 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 8), H 8 14 0.95 C 2- C 3, ( C 2- H 15), ( C 3- C 4), H 15 15 0.91 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 9), C 5- C 6, ( C 10- C 11), C 10- O 14, H 9, C 11, ( O 14) 16 0.87 C 10- C 11, ( C 10- O 14), ( C 11- H 13), O 14 17 0.87 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 10, ( C 4- C 5), C 5- C 6, ( C 10- C 11), ( C 10- C 11), C 10- O 14, C 2, C 11, ( O 14) 18 0.84 C 4- C 5, ( C 4- H 9), ( C 5- C 6), C 6 19 0.80 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 8), C 1 20 0.78 C 1- C 6, ( C 1- H 16), ( C 5- C 6), C 5 21 0.77 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 10- C 11, ( C 10- O 14), ( C 11- H 13), O 14 22 0.76 ( C 1- C 2), C 2- C 3, ( C 3- C 10), ( C 10- C 11), C 10- O 14, C 10, C 11, ( O 14) 23 0.76 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 24 0.71 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), C 4 25 0.69 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 15), C 3- C 4, ( C 4- C 5), C 5- C 6, H 15 26 0.67 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 16), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 10- C 11), C 10- O 14, C 3, C 11, ( O 14) 27 0.67 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 28 0.63 C 1- C 6, ( C 1- H 16), ( C 5- C 6), H 16 29 0.63 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 16), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 10- C 11), C 10- O 14, C 11, ( O 14), H 16 30 0.60 ( C 3- C 10), C 10- O 14, C 3, ( O 14) 31 0.52 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 10), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 10- C 11), C 10- O 14, C 5, C 11, ( O 14) 32 0.50 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 9), C 5- C 6, ( C 10- C 11), C 10- O 14, C 2, C 11, ( O 14) 33 0.48 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), H 7 34 0.46 C 4- C 5, ( C 4- H 9), ( C 5- C 6), H 9 35 0.38 C 4- C 5, ( C 4- H 9), ( C 5- C 6), ( C 10- C 11), C 10- O 14, C 6, C 11, ( O 14) 36 0.33 ( C 1- C 2), C 2- C 3, ( C 3- C 10), ( C 10- C 11), C 10- O 14, C 1, C 11, ( O 14) 37 0.32 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 9), C 5- C 6, H 9 38 0.32 C 1- C 6, ( C 1- H 16), ( C 5- C 6), ( C 10- C 11), C 10- O 14, C 5, C 11, ( O 14) 39 0.30 ( C 1- C 2), C 1- C 6, ( C 6- H 7), ( C 10- C 11), C 10- O 14, H 7, C 11, ( O 14) 40 0.21 ( C 1- C 2), C 1- C 6, ( C 6- H 7), ( C 10- C 11), C 10- O 14, C 2, C 11, ( O 14) 41 0.17 C 1- C 6, ( C 1- H 16), ( C 5- C 6), ( C 10- C 11), C 10- O 14, C 11, ( O 14), H 16 42 0.15 ( C 3- C 4), C 4- C 5, ( C 5- H 8), ( C 10- C 11), C 10- O 14, C 3, C 11, ( O 14) others 0.21 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0114 1.5011 0.0000 0.0000 0.0000 1.5033 0.0000 0.0000 0.0000 c --- 1.4640 0.0000 0.0000 0.0000 1.4659 0.0000 0.0000 0.0000 i --- 0.0370 0.0000 0.0000 0.0000 0.0374 0.0000 0.0000 0.0000 2. C t 1.5011 0.0421 1.4635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4640 --- 1.4271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0370 --- 0.0364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4635 0.0744 1.4703 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4271 --- 1.4222 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0364 --- 0.0481 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4703 0.0489 1.5007 0.0000 0.0000 0.0000 0.9658 c 0.0000 0.0000 1.4222 --- 1.4724 0.0000 0.0000 0.0000 0.7365 i 0.0000 0.0000 0.0481 --- 0.0283 0.0000 0.0000 0.0000 0.2293 5. C t 0.0000 0.0000 0.0000 1.5007 0.0161 1.4911 0.0000 0.9686 0.0000 c 0.0000 0.0000 0.0000 1.4724 --- 1.4621 0.0000 0.7383 0.0000 i 0.0000 0.0000 0.0000 0.0283 --- 0.0290 0.0000 0.2303 0.0000 6. C t 1.5033 0.0000 0.0000 0.0000 1.4911 0.0253 0.9688 0.0000 0.0000 c 1.4659 0.0000 0.0000 0.0000 1.4621 --- 0.7381 0.0000 0.0000 i 0.0374 0.0000 0.0000 0.0000 0.0290 --- 0.2306 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9688 0.0153 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7381 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2306 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9686 0.0000 0.0000 0.0099 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7383 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2303 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9658 0.0000 0.0000 0.0000 0.0000 0.0169 c 0.0000 0.0000 0.0000 0.7365 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2293 0.0000 0.0000 0.0000 0.0000 --- 10. C t 0.0000 0.0000 0.9649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 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 12. 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 13. 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 14. O 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 15. H t 0.0000 0.9705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9669 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7376 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2292 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9705 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7251 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2455 0.0000 3. C t 0.9649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 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 5. C t 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 6. C t 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 7. H t 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 8. H t 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 9. H t 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 10. C t 0.0231 1.5513 0.0000 0.0000 1.4521 0.0000 0.0000 c --- 1.3639 0.0000 0.0000 0.8831 0.0000 0.0000 i --- 0.1874 0.0000 0.0000 0.5690 0.0000 0.0000 11. C t 1.5513 0.4410 0.9798 0.9836 0.0000 0.0000 0.0000 c 1.3639 --- 0.7944 0.7999 0.0000 0.0000 0.0000 i 0.1874 --- 0.1854 0.1837 0.0000 0.0000 0.0000 12. H t 0.0000 0.9798 0.0202 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7944 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1854 --- 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7999 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.1837 0.0000 --- 0.0000 0.0000 0.0000 14. O t 1.4521 0.0000 0.0000 0.0000 2.5221 0.0000 0.0000 c 0.8831 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.5690 0.0000 0.0000 0.0000 --- 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.0000 c 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 c 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 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9712 3.6675 0.3037 7.9651 2. C 3.9351 3.6162 0.3189 7.9544 3. C 3.8988 3.7139 0.1848 7.9463 4. C 3.9369 3.6312 0.3057 7.9715 5. C 3.9604 3.6728 0.2876 7.9531 6. C 3.9631 3.6660 0.2971 7.9769 7. H 0.9688 0.7381 0.2306 1.9681 8. H 0.9686 0.7383 0.2303 1.9570 9. H 0.9658 0.7365 0.2293 1.9654 10. C 3.9684 3.1116 0.8568 7.9830 11. C 3.5148 2.9582 0.5566 7.9116 12. H 0.9798 0.7944 0.1854 2.0000 13. H 0.9836 0.7999 0.1837 1.9671 14. O 1.4521 0.8831 0.5690 7.9484 15. H 0.9705 0.7251 0.2455 1.9738 16. H 0.9669 0.7376 0.2292 1.9629 $NRTSTR STR ! Wgt=16.95%; rhoNL=1.80182; D(0)=0.11000 LONE 14 3 END BOND S 1 2 D 1 6 S 1 16 D 2 3 S 2 15 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 D 10 11 S 10 14 S 11 12 S 11 13 END END STR ! Wgt=16.72%; rhoNL=1.81560; D(0)=0.11042 LONE 14 3 END BOND D 1 2 S 1 6 S 1 16 S 2 3 S 2 15 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 D 10 11 S 10 14 S 11 12 S 11 13 END END STR ! Wgt=16.49%; rhoNL=2.06646; D(0)=0.11779 LONE 11 1 14 2 END BOND S 1 2 D 1 6 S 1 16 D 2 3 S 2 15 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 S 10 11 D 10 14 S 11 12 S 11 13 END END STR ! Wgt=14.74%; rhoNL=2.08026; D(0)=0.11819 LONE 11 1 14 2 END BOND D 1 2 S 1 6 S 1 16 S 2 3 S 2 15 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 S 10 11 D 10 14 S 11 12 S 11 13 END END STR ! Wgt=4.73%; rhoNL=2.68671; D(0)=0.13431 LONE 3 1 14 2 END BOND D 1 2 S 1 6 S 1 16 S 2 3 S 2 15 D 3 4 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 D 10 11 D 10 14 S 11 12 S 11 13 END END STR ! Wgt=2.58%; rhoNL=4.44006; D(0)=0.17264 LONE 4 1 11 1 14 2 END BOND S 1 2 D 1 6 S 1 16 D 2 3 S 2 15 D 3 10 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 S 10 11 S 10 14 S 11 12 S 11 13 END END STR ! Wgt=1.95%; rhoNL=3.14408; D(0)=0.14529 LONE 2 1 14 3 END BOND S 1 2 D 1 6 S 1 16 S 2 3 S 2 15 S 3 4 D 3 10 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 S 10 11 S 10 14 S 11 12 S 11 13 END END STR ! Wgt=1.93%; rhoNL=3.75473; D(0)=0.15876 LONE 11 1 12 1 14 2 END BOND S 1 2 D 1 6 S 1 16 D 2 3 S 2 15 S 3 4 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 D 10 11 D 10 14 S 11 13 END END STR ! Wgt=1.60%; rhoNL=3.15433; D(0)=0.14552 LONE 4 1 14 3 END BOND D 1 2 S 1 6 S 1 16 S 2 3 S 2 15 S 3 4 D 3 10 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 S 10 11 S 10 14 S 11 12 S 11 13 END END STR ! Wgt=1.55%; rhoNL=3.95177; D(0)=0.16288 LONE 10 1 11 1 14 2 END BOND D 1 2 S 1 6 S 1 16 S 2 3 S 2 15 T 3 4 S 4 9 D 5 6 S 5 8 S 6 7 S 10 11 D 10 14 S 11 12 S 11 13 END END STR ! Wgt=1.31%; rhoNL=3.51671; D(0)=0.15365 LONE 6 1 14 3 END BOND T 1 2 S 1 16 S 2 3 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 D 10 11 S 10 14 S 11 12 S 11 13 END END STR ! Wgt=1.20%; rhoNL=3.51125; D(0)=0.15353 LONE 3 1 14 3 END BOND S 1 2 D 1 6 S 1 16 D 2 3 S 2 15 S 3 10 T 4 5 S 4 9 S 5 6 S 6 7 D 10 11 S 10 14 S 11 12 S 11 13 END END $END NBO analysis completed in 12.06 CPU seconds (12 wall seconds) Maximum scratch memory used by NBO was 53087565 words (405.03 MB) Maximum scratch memory used by G16NBO was 42682 words (0.33 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556528/Gau-15239.EUF" Read unf file /scratch/webmo-13362/556528/Gau-15239.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C8H7O(-1) acetophenone enolate C1 in ethanol NAtoms= 16 NBasis= 149 NBsUse= 149 ICharg= -1 Multip= 1 NE= 64 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= 16 LenBuf= 4000 NRI=1 N= 16 Recovered energy= -384.371155385 dipole= 3.802028322156 0.876037342758 0.148302307036 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C8H7O1(1-)\BESSELMAN\30-Dec-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solve nt=ethanol) Geom=Connectivity\\C8H7O(-1) acetophenone enolate C1 in et hanol\\-1,1\C\C,1,1.395855218\C,2,1.404574207,1,121.6706444\C,3,1.4068 77758,2,117.3302174,1,1.3538865,0\C,4,1.396212628,3,121.3450048,2,-1.0 4606141,0\C,5,1.398865642,4,120.3970449,3,0.14895277,0\H,6,1.087394353 ,5,120.3960175,4,179.9848172,0\H,5,1.088132836,4,119.6565816,3,179.702 7457,0\H,4,1.086366967,3,119.6401468,2,177.7297977,0\C,3,1.528448027,2 ,117.8258277,1,-179.4810859,0\C,10,1.3815919,3,117.7308328,2,164.45355 78,0\H,11,1.088652382,10,119.6067725,3,-179.1696079,0\H,11,1.084948173 ,10,123.2718882,3,-2.6346716,0\O,10,1.284507087,3,115.952013,2,-14.594 7125,0\H,2,1.085547126,1,121.2782797,6,179.0497844,0\H,1,1.088395186,2 ,119.8928522,3,179.4583328,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-3 84.3711554\RMSD=2.485e-09\Dipole=0.8927,-0.1478266,-3.7981691\Quadrupo le=4.9343265,4.6778027,-9.6121292,1.0700822,3.5784349,-0.6327964\PG=C0 1 [X(C8H7O1)]\\@ The archive entry for this job was punched. Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 6 minutes 20.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.2 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 30 04:54:15 2020.