Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608902/Gau-4757.inp" -scrdir="/scratch/webmo-5066/608902/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4758. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------- C11H14O2 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 C 7 B9 6 A8 5 D7 0 C 10 B10 7 A9 6 D8 0 H 11 B11 10 A10 7 D9 0 H 11 B12 10 A11 7 D10 0 H 11 B13 10 A12 7 D11 0 C 10 B14 7 A13 6 D12 0 H 15 B15 10 A14 7 D13 0 H 15 B16 10 A15 7 D14 0 H 15 B17 10 A16 7 D15 0 C 10 B18 7 A17 6 D16 0 H 19 B19 10 A18 7 D17 0 H 19 B20 10 A19 7 D18 0 H 19 B21 10 A20 7 D19 0 H 6 B22 5 A21 4 D20 0 H 5 B23 4 A22 3 D21 0 O 4 B24 3 A23 8 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.43216 B2 1.35838 B3 1.33251 B4 1.33805 B5 1.34319 B6 1.35042 B7 1.3404 B8 1.09972 B9 1.53447 B10 1.54605 B11 1.10728 B12 1.10728 B13 1.11411 B14 1.54439 B15 1.11423 B16 1.11305 B17 1.11403 B18 1.54439 B19 1.11305 B20 1.11423 B21 1.11403 B22 1.10178 B23 1.10312 B24 1.3574 B25 1.11339 B26 1.11339 A1 105.63056 A2 110.72704 A3 120.01529 A4 118.67804 A5 122.56578 A6 120.91121 A7 116.80069 A8 120.16875 A9 113.88605 A10 112.39983 A11 112.39983 A12 111.31409 A13 109.51446 A14 110.91971 A15 112.77421 A16 111.37775 A17 109.51446 A18 112.77421 A19 110.91971 A20 111.37775 A21 117.09439 A22 120.06084 A23 111.15474 A24 110.13902 A25 110.13902 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 -180. D9 -60.87004 D10 60.87004 D11 -180. D12 -59.63174 D13 -58.53546 D14 62.19783 D15 -178.3166 D16 59.63174 D17 -62.19783 D18 58.53546 D19 178.3166 D20 -180. D21 -180. D22 180. D23 119.68577 D24 -119.68577 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.432159 3 6 0 1.308146 0.000000 1.798152 4 6 0 2.098089 0.000000 0.725038 5 6 0 3.427949 0.000000 0.872850 6 6 0 3.938406 0.000000 2.115265 7 6 0 3.161934 0.000000 3.220134 8 6 0 1.826088 0.000000 3.034441 9 1 0 1.112343 0.000000 3.871071 10 6 0 3.803935 0.000000 4.613845 11 6 0 2.781894 0.000000 5.773890 12 1 0 2.129033 0.894252 5.761052 13 1 0 2.129033 -0.894252 5.761052 14 1 0 3.292964 0.000000 6.763870 15 6 0 4.688197 -1.255947 4.774516 16 1 0 4.089396 -2.184872 4.632901 17 1 0 5.530950 -1.285352 4.048026 18 1 0 5.146686 -1.302735 5.788740 19 6 0 4.688197 1.255947 4.774516 20 1 0 5.530950 1.285352 4.048026 21 1 0 4.089396 2.184872 4.632901 22 1 0 5.146686 1.302735 5.788740 23 1 0 5.036384 0.000000 2.206667 24 1 0 4.082613 0.000000 -0.015012 25 8 0 1.369006 -0.000000 -0.419937 26 1 0 -0.517688 -0.908127 -0.383341 27 1 0 -0.517688 0.908127 -0.383341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432159 0.000000 3 C 2.223645 1.358380 0.000000 4 C 2.219833 2.214046 1.332511 0.000000 5 C 3.537329 3.473278 2.312952 1.338049 0.000000 6 C 4.470502 3.997208 2.649307 2.306404 1.343191 7 C 4.512991 3.632449 2.336357 2.712429 2.362310 8 C 3.541529 2.429384 1.340401 2.325366 2.690434 9 H 4.027716 2.680597 2.082146 3.296850 3.788319 10 C 5.979757 4.959138 3.762591 4.246497 3.759842 11 C 6.409114 5.156508 4.240098 5.094949 4.943439 12 H 6.206624 4.906300 4.144649 5.114888 5.136281 13 H 6.206624 4.906300 4.144649 5.114888 5.136281 14 H 7.522868 6.266638 5.347696 6.155909 5.892567 15 C 6.808274 5.893042 4.675563 4.968333 4.288196 16 H 6.554433 5.633966 4.532639 4.900037 4.398768 17 H 6.973525 6.251904 4.954406 4.947617 4.019514 18 H 7.854617 6.867700 5.688260 6.052449 5.368161 19 C 6.808274 5.893042 4.675563 4.968333 4.288196 20 H 6.973525 6.251904 4.954406 4.947617 4.019514 21 H 6.554433 5.633966 4.532639 4.900037 4.398768 22 H 7.854617 6.867700 5.688260 6.052449 5.368161 23 H 5.498594 5.095589 3.750552 3.290714 2.089529 24 H 4.082640 4.331516 3.314397 2.118020 1.103125 25 O 1.431966 2.303136 2.218924 1.357398 2.431161 26 H 1.113394 2.094930 2.986181 2.982530 4.239193 27 H 1.113394 2.094930 2.986181 2.982530 4.239193 6 7 8 9 10 6 C 0.000000 7 C 1.350423 0.000000 8 C 2.303643 1.348691 0.000000 9 H 3.327083 2.150475 1.099719 0.000000 10 C 2.502196 1.534470 2.531087 2.792201 0.000000 11 C 3.837064 2.581880 2.901405 2.531427 1.546051 12 H 4.167166 2.884932 2.885458 2.324946 2.218348 13 H 4.167166 2.884932 2.885458 2.324946 2.218348 14 H 4.693200 3.546158 4.007539 3.622622 2.209909 15 C 3.034996 2.514554 3.577280 3.896196 1.544389 16 H 3.336908 2.762202 3.528641 3.770530 2.203524 17 H 2.814941 2.819534 4.050369 4.605164 2.225952 18 H 4.080622 3.497727 4.506623 4.653010 2.209180 19 C 3.034996 2.514554 3.577280 3.896196 1.544389 20 H 2.814941 2.819534 4.050369 4.605164 2.225952 21 H 3.336908 2.762202 3.528641 3.770530 2.203524 22 H 4.080622 3.497727 4.506623 4.653010 2.209180 23 H 1.101776 2.130886 3.315299 4.262433 2.704336 24 H 2.135153 3.363602 3.793556 4.891232 4.637239 25 O 3.609580 4.057673 3.484487 4.298677 5.591766 26 H 5.188882 5.229660 4.242548 4.645612 6.668807 27 H 5.188882 5.229660 4.242548 4.645612 6.668807 11 12 13 14 15 11 C 0.000000 12 H 1.107284 0.000000 13 H 1.107284 1.788504 0.000000 14 H 1.114115 1.777657 1.777657 0.000000 15 C 2.492016 3.485101 2.766476 2.735253 0.000000 16 H 2.790177 3.820570 2.604121 3.154204 1.114234 17 H 3.491138 4.388413 3.828897 3.746535 1.113052 18 H 2.699923 3.732794 3.045300 2.466635 1.114025 19 C 2.492016 2.766476 3.485101 2.735253 2.511894 20 H 3.491138 3.828897 4.388413 3.746534 2.774207 21 H 2.790177 2.604121 3.820570 3.154204 3.495405 22 H 2.699923 3.045300 3.732794 2.466635 2.790290 23 H 4.219929 4.678249 4.678249 4.879304 2.879667 24 H 5.933234 6.162716 6.162716 6.824719 4.988358 25 O 6.352933 6.291419 6.291419 7.436982 6.291007 26 H 7.044390 6.928727 6.690208 8.150361 7.336600 27 H 7.044390 6.690208 6.928727 8.150361 7.641200 16 17 18 19 20 16 H 0.000000 17 H 1.797023 0.000000 18 H 1.797774 1.782707 0.000000 19 C 3.495405 2.774207 2.790290 0.000000 20 H 3.802974 2.570705 3.142601 1.113052 0.000000 21 H 4.369744 3.802974 3.823249 1.114234 1.797023 22 H 3.823249 3.142601 2.605471 1.114025 1.782707 23 H 3.399567 2.299419 3.813204 2.879667 2.299419 24 H 5.135836 4.500899 6.042591 4.988358 4.500899 25 O 6.140469 6.239920 7.383472 6.291007 6.239920 26 H 6.929500 7.507685 8.386622 7.641200 7.812450 27 H 7.480277 7.812450 8.664157 7.336600 7.507685 21 22 23 24 25 21 H 0.000000 22 H 1.797774 0.000000 23 H 3.399567 3.813204 0.000000 24 H 5.135836 6.042591 2.417755 0.000000 25 O 6.140469 7.383472 4.510954 2.743652 0.000000 26 H 7.480277 8.664157 6.195203 4.703523 2.094194 27 H 6.929500 8.386622 6.195203 4.703523 2.094194 26 27 26 H 0.000000 27 H 1.816255 0.000000 Stoichiometry C11H14O2 Framework group CS[SG(C9H4O2),X(C2H10)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009461 -3.671167 -0.000000 2 8 0 1.012864 -2.649277 -0.000000 3 6 0 0.335884 -1.471611 -0.000000 4 6 0 -0.979614 -1.683860 -0.000000 5 6 0 -1.824950 -0.646661 -0.000000 6 6 0 -1.318712 0.597480 0.000000 7 6 0 0.009422 0.841824 0.000000 8 6 0 0.832489 -0.226599 -0.000000 9 1 0 1.927931 -0.129703 -0.000000 10 6 0 0.527801 2.286082 0.000000 11 6 0 2.069814 2.397745 0.000000 12 1 0 2.526655 1.931175 0.894252 13 1 0 2.526655 1.931175 -0.894252 14 1 0 2.398752 3.462193 0.000000 15 6 0 0.009422 3.020259 -1.255947 16 1 0 0.337466 2.499679 -2.184872 17 1 0 -1.100905 3.092339 -1.285352 18 1 0 0.392864 4.065169 -1.302735 19 6 0 0.009422 3.020259 1.255947 20 1 0 -1.100905 3.092339 1.285352 21 1 0 0.337466 2.499679 2.184872 22 1 0 0.392864 4.065169 1.302735 23 1 0 -2.038115 1.431967 0.000000 24 1 0 -2.914130 -0.821505 0.000000 25 8 0 -1.261586 -3.011648 -0.000000 26 1 0 0.110270 -4.307397 -0.908127 27 1 0 0.110270 -4.307397 0.908127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9835715 0.4821694 0.4254360 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 0.5484671660D+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 **** 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 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 **** 8 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 **** 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 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 **** 15 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 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 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 **** 19 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 **** 20 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 **** 21 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 **** 22 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 **** 23 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 **** 24 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 **** 25 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 **** 26 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 **** 27 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 154 symmetry adapted cartesian basis functions of A' symmetry. There are 69 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 69 symmetry adapted basis functions of A" symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 810.3014452303 Hartrees. NAtoms= 27 NActive= 27 NUniq= 21 SFac= 1.65D+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. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T EigKep= 2.71D-04 NBF= 154 69 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 154 69 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (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") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (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 of the initial guess is 1-A'. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.009928956 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0082 ********************************************************************** 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") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18713 -19.18703 -10.30676 -10.22857 -10.22748 Alpha occ. eigenvalues -- -10.20217 -10.17824 -10.17770 -10.17679 -10.17613 Alpha occ. eigenvalues -- -10.17612 -10.17500 -10.17076 -1.12925 -1.03396 Alpha occ. eigenvalues -- -0.88240 -0.81568 -0.75979 -0.74961 -0.68317 Alpha occ. eigenvalues -- -0.67603 -0.67178 -0.62545 -0.61974 -0.55576 Alpha occ. eigenvalues -- -0.51875 -0.51473 -0.51221 -0.48750 -0.45067 Alpha occ. eigenvalues -- -0.43612 -0.43446 -0.42762 -0.41128 -0.40338 Alpha occ. eigenvalues -- -0.39296 -0.38175 -0.37122 -0.36966 -0.36882 Alpha occ. eigenvalues -- -0.35862 -0.34940 -0.33190 -0.32227 -0.31583 Alpha occ. eigenvalues -- -0.30612 -0.24484 -0.20157 Alpha virt. eigenvalues -- 0.01969 0.02825 0.07846 0.10513 0.10875 Alpha virt. eigenvalues -- 0.11281 0.12718 0.13728 0.14887 0.14995 Alpha virt. eigenvalues -- 0.15472 0.15955 0.15956 0.17210 0.18475 Alpha virt. eigenvalues -- 0.18904 0.20570 0.20772 0.22099 0.22161 Alpha virt. eigenvalues -- 0.24120 0.25130 0.27438 0.27687 0.31705 Alpha virt. eigenvalues -- 0.33902 0.37994 0.39098 0.41175 0.49050 Alpha virt. eigenvalues -- 0.49415 0.50441 0.50763 0.50865 0.52103 Alpha virt. eigenvalues -- 0.52348 0.53913 0.54743 0.56226 0.58998 Alpha virt. eigenvalues -- 0.59040 0.60978 0.62012 0.62469 0.64393 Alpha virt. eigenvalues -- 0.66013 0.67157 0.68274 0.70614 0.70821 Alpha virt. eigenvalues -- 0.72994 0.74820 0.77461 0.78550 0.79307 Alpha virt. eigenvalues -- 0.79708 0.80323 0.82643 0.83256 0.84674 Alpha virt. eigenvalues -- 0.84887 0.85409 0.87884 0.88200 0.89076 Alpha virt. eigenvalues -- 0.89745 0.91140 0.92151 0.92599 0.92731 Alpha virt. eigenvalues -- 0.93662 0.95377 0.96635 0.97724 0.98949 Alpha virt. eigenvalues -- 1.00049 1.00231 1.05294 1.07282 1.07766 Alpha virt. eigenvalues -- 1.10054 1.13217 1.15727 1.18684 1.22082 Alpha virt. eigenvalues -- 1.23261 1.24814 1.27379 1.33649 1.36447 Alpha virt. eigenvalues -- 1.37344 1.38549 1.42741 1.46074 1.47943 Alpha virt. eigenvalues -- 1.49428 1.50642 1.52149 1.53813 1.57163 Alpha virt. eigenvalues -- 1.61136 1.65479 1.65928 1.73018 1.74494 Alpha virt. eigenvalues -- 1.77886 1.81107 1.83240 1.86525 1.86729 Alpha virt. eigenvalues -- 1.87864 1.90433 1.90659 1.92049 1.93386 Alpha virt. eigenvalues -- 1.95915 1.96741 1.98549 1.98678 2.02501 Alpha virt. eigenvalues -- 2.04687 2.06191 2.08454 2.09564 2.09937 Alpha virt. eigenvalues -- 2.14109 2.17167 2.18726 2.19296 2.22295 Alpha virt. eigenvalues -- 2.23008 2.24637 2.24954 2.27840 2.27989 Alpha virt. eigenvalues -- 2.30509 2.30594 2.32976 2.35304 2.42169 Alpha virt. eigenvalues -- 2.43813 2.47931 2.48643 2.51860 2.55250 Alpha virt. eigenvalues -- 2.57674 2.65392 2.66145 2.67315 2.71320 Alpha virt. eigenvalues -- 2.71637 2.75140 2.79791 2.79999 2.86269 Alpha virt. eigenvalues -- 2.91931 2.94296 3.04709 3.07698 3.12368 Alpha virt. eigenvalues -- 3.29992 3.61832 3.96686 4.13447 4.17229 Alpha virt. eigenvalues -- 4.21084 4.28279 4.30110 4.31593 4.32926 Alpha virt. eigenvalues -- 4.37226 4.53349 4.56430 4.72190 5.01450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18713 -19.18703 -10.30676 -10.22857 -10.22748 1 1 C 1S 0.00001 0.00001 0.99308 0.00001 0.00000 2 2S 0.00020 0.00021 0.04859 -0.00021 -0.00008 3 2PX 0.00028 -0.00031 -0.00018 -0.00002 -0.00009 4 2PY 0.00022 0.00014 0.00112 0.00029 0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00174 -0.00184 -0.01354 0.00178 0.00064 7 3PX -0.00062 0.00075 0.00010 -0.00050 0.00079 8 3PY -0.00061 -0.00043 -0.00062 0.00126 0.00061 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00024 0.00035 -0.00865 0.00009 0.00002 11 4YY 0.00016 0.00007 -0.00865 0.00036 0.00012 12 4ZZ 0.00000 0.00000 -0.00874 -0.00002 -0.00001 13 4XY 0.00020 -0.00012 -0.00000 -0.00005 -0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.99224 0.02700 -0.00000 0.00020 -0.00012 17 2S 0.02534 0.00091 0.00033 0.00132 -0.00082 18 2PX -0.00095 -0.00000 -0.00005 -0.00007 -0.00007 19 2PY 0.00011 0.00000 0.00010 -0.00000 -0.00007 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01603 -0.00104 -0.00068 -0.00711 0.00522 22 3PX -0.00068 0.00001 0.00106 0.00207 -0.00062 23 3PY 0.00122 -0.00032 -0.00092 -0.00203 0.00241 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00856 -0.00017 -0.00034 0.00045 -0.00025 26 4YY -0.00842 -0.00013 -0.00017 0.00009 -0.00006 27 4ZZ -0.00844 -0.00011 0.00032 0.00103 -0.00054 28 4XY -0.00011 -0.00000 -0.00023 0.00046 -0.00041 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00007 0.00003 -0.00000 0.88639 -0.44718 32 2S 0.00008 0.00029 -0.00015 0.04488 -0.02370 33 2PX 0.00024 0.00009 0.00013 0.00042 0.00006 34 2PY -0.00035 0.00006 0.00003 -0.00082 0.00044 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00079 -0.00390 -0.00070 -0.01386 0.02290 37 3PX -0.00360 0.00117 -0.00003 0.00405 -0.00805 38 3PY 0.00491 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0.000000 25 O 0.000051 0.009974 -0.000082 0.000000 0.000000 0.000000 26 H -0.000002 -0.000016 0.000003 -0.000000 -0.000000 0.000000 27 H -0.000002 -0.000016 0.000003 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 2 O -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C 0.000067 -0.000004 -0.000279 -0.000033 0.000021 0.000003 4 C -0.000006 0.000000 0.000009 -0.000011 -0.000012 -0.000000 5 C 0.000003 0.000002 0.000348 -0.000064 0.000037 0.000001 6 C -0.000181 -0.000074 -0.007510 0.000085 0.003905 0.000141 7 C -0.006271 0.003721 -0.052187 -0.002450 -0.008053 0.005138 8 C 0.002028 0.000335 0.000664 0.000984 -0.000270 -0.000037 9 H 0.001878 -0.000156 0.000357 -0.000000 -0.000008 -0.000017 10 C -0.024051 -0.024436 0.370342 -0.029439 -0.025602 -0.028950 11 C 0.360934 0.364091 -0.064342 -0.004539 0.005621 -0.005956 12 H -0.032629 -0.030778 0.005812 -0.000080 -0.000182 -0.000009 13 H 0.580879 -0.030778 -0.004818 0.004069 -0.000040 -0.000043 14 H -0.030778 0.581356 -0.005630 -0.000085 -0.000021 0.004178 15 C -0.004818 -0.005630 5.173249 0.363691 0.362622 0.358274 16 H 0.004069 -0.000085 0.363691 0.578111 -0.029124 -0.029192 17 H -0.000040 -0.000021 0.362622 -0.029124 0.582150 -0.031063 18 H -0.000043 0.004178 0.358274 -0.029192 -0.031063 0.593682 19 C 0.005812 -0.005630 -0.062696 0.005715 -0.005328 -0.003346 20 H -0.000182 -0.000021 -0.005328 -0.000023 0.003377 -0.000101 21 H -0.000080 -0.000085 0.005715 -0.000187 -0.000023 -0.000070 22 H -0.000009 0.004178 -0.003346 -0.000070 -0.000101 0.002639 23 H 0.000001 -0.000009 0.000684 0.000101 0.003141 -0.000162 24 H 0.000000 -0.000000 0.000003 0.000000 0.000003 -0.000000 25 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 26 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 27 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 0.000000 0.000004 -0.000348 2 O 0.000000 0.000000 0.000000 -0.000000 0.000002 -0.000078 3 C -0.000279 0.000021 -0.000033 0.000003 0.000621 0.007049 4 C 0.000009 -0.000012 -0.000011 -0.000000 0.005142 -0.038367 5 C 0.000348 0.000037 -0.000064 0.000001 -0.045046 0.343391 6 C -0.007510 0.003905 0.000085 0.000141 0.355402 -0.040154 7 C -0.052187 -0.008053 -0.002450 0.005138 -0.048984 0.003790 8 C 0.000664 -0.000270 0.000984 -0.000037 0.007745 0.000775 9 H 0.000357 -0.000008 -0.000000 -0.000017 -0.000188 0.000026 10 C 0.370342 -0.025602 -0.029439 -0.028950 -0.009983 -0.000177 11 C -0.064342 0.005621 -0.004539 -0.005956 0.000157 0.000002 12 H -0.004818 -0.000040 0.004069 -0.000043 0.000001 0.000000 13 H 0.005812 -0.000182 -0.000080 -0.000009 0.000001 0.000000 14 H -0.005630 -0.000021 -0.000085 0.004178 -0.000009 -0.000000 15 C -0.062696 -0.005328 0.005715 -0.003346 0.000684 0.000003 16 H 0.005715 -0.000023 -0.000187 -0.000070 0.000101 0.000000 17 H -0.005328 0.003377 -0.000023 -0.000101 0.003141 0.000003 18 H -0.003346 -0.000101 -0.000070 0.002639 -0.000162 -0.000000 19 C 5.173249 0.362622 0.363691 0.358274 0.000684 0.000003 20 H 0.362622 0.582150 -0.029124 -0.031063 0.003141 0.000003 21 H 0.363691 -0.029124 0.578111 -0.029192 0.000101 0.000000 22 H 0.358274 -0.031063 -0.029192 0.593682 -0.000162 -0.000000 23 H 0.000684 0.003141 0.000101 -0.000162 0.616544 -0.007853 24 H 0.000003 0.000003 0.000000 -0.000000 -0.007853 0.600654 25 O -0.000000 -0.000000 0.000000 0.000000 -0.000058 -0.002074 26 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000002 27 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000002 25 26 27 1 C 0.268711 0.361471 0.361471 2 O -0.052902 -0.039139 -0.039139 3 C -0.046596 0.003500 0.003500 4 C 0.228323 0.003428 0.003428 5 C -0.060603 -0.000024 -0.000024 6 C 0.003846 0.000001 0.000001 7 C 0.000051 -0.000002 -0.000002 8 C 0.009974 -0.000016 -0.000016 9 H -0.000082 0.000003 0.000003 10 C 0.000000 -0.000000 -0.000000 11 C 0.000000 -0.000000 -0.000000 12 H 0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 16 H 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 0.000000 18 H 0.000000 -0.000000 0.000000 19 C -0.000000 0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 -0.000000 23 H -0.000058 -0.000000 -0.000000 24 H -0.002074 0.000002 0.000002 25 O 8.265005 -0.039084 -0.039084 26 H -0.039084 0.624825 -0.069009 27 H -0.039084 -0.069009 0.624825 Mulliken charges: 1 1 C 0.189508 2 O -0.536767 3 C 0.362215 4 C 0.346098 5 C -0.187240 6 C -0.210935 7 C 0.210544 8 C -0.286328 9 H 0.130968 10 C 0.024313 11 C -0.455537 12 H 0.143420 13 H 0.143420 14 H 0.139847 15 C -0.435634 16 H 0.142541 17 H 0.138950 18 H 0.134891 19 C -0.435634 20 H 0.138950 21 H 0.142541 22 H 0.134891 23 H 0.118973 24 H 0.133347 25 O -0.535427 26 H 0.154042 27 H 0.154042 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.497592 2 O -0.536767 3 C 0.362215 4 C 0.346098 5 C -0.053892 6 C -0.091962 7 C 0.210544 8 C -0.155360 10 C 0.024313 11 C -0.028851 15 C -0.019252 19 C -0.019252 25 O -0.535427 Electronic spatial extent (au): = 2716.5696 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1271 Y= -0.1387 Z= 0.0000 Tot= 0.1881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.6504 YY= -69.5871 ZZ= -78.6108 XY= -0.9512 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3676 YY= 5.6957 ZZ= -3.3280 XY= -0.9512 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.5025 YYY= -60.2931 ZZZ= 0.0000 XYY= 6.8318 XXY= 3.8726 XXZ= -0.0000 XZZ= 2.3520 YZZ= -12.5449 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -660.7383 YYYY= -2426.4171 ZZZZ= -266.0148 XXXY= -173.5189 XXXZ= -0.0000 YYYX= -186.3419 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -589.2194 XXZZ= -161.9520 YYZZ= -484.9686 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -55.1006 N-N= 8.103014452303D+02 E-N=-2.964737094872D+03 KE= 5.733126119702D+02 Symmetry A' KE= 5.122291771688D+02 Symmetry A" KE= 6.108343480134D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.187129 29.023388 2 O -19.187031 29.023487 3 O -10.306761 15.889740 4 O -10.228573 15.870848 5 O -10.227485 15.883880 6 O -10.202174 15.892886 7 O -10.178240 15.875225 8 O -10.177702 15.875499 9 O -10.176792 15.883814 10 O -10.176130 15.884398 11 O -10.176123 15.883154 12 O -10.174997 15.877847 13 O -10.170756 15.877745 14 O -1.129246 2.299836 15 O -1.033957 2.797138 16 O -0.882398 1.581662 17 O -0.815679 1.438832 18 O -0.759786 1.743998 19 O -0.749605 1.710812 20 O -0.683170 1.460285 21 O -0.676025 1.318020 22 O -0.671780 1.679349 23 O -0.625454 1.700451 24 O -0.619745 1.697665 25 O -0.555757 1.565871 26 O -0.518746 1.500109 27 O -0.514726 1.264506 28 O -0.512214 1.585807 29 O -0.487503 1.468066 30 O -0.450667 1.537117 31 O -0.436123 1.286855 32 O -0.434464 0.968351 33 O -0.427616 1.282389 34 O -0.411275 1.373067 35 O -0.403378 1.023320 36 O -0.392964 1.494885 37 O -0.381747 1.039685 38 O -0.371216 1.430419 39 O -0.369662 2.110045 40 O -0.368823 2.201534 41 O -0.358617 1.054968 42 O -0.349400 1.553982 43 O -0.331898 1.236621 44 O -0.322269 1.474606 45 O -0.315833 1.392341 46 O -0.306116 1.457372 47 O -0.244843 1.357494 48 O -0.201568 1.826938 49 V 0.019692 1.500275 50 V 0.028253 1.612674 51 V 0.078464 1.013696 52 V 0.105134 1.643340 53 V 0.108751 1.092226 54 V 0.112807 1.330926 55 V 0.127179 1.133394 56 V 0.137277 1.140653 57 V 0.148873 1.101872 58 V 0.149950 1.036698 59 V 0.154724 1.129869 60 V 0.159554 1.079690 61 V 0.159561 2.372517 62 V 0.172100 1.447095 63 V 0.184746 1.379016 64 V 0.189045 1.023780 65 V 0.205696 1.297131 66 V 0.207716 2.004228 67 V 0.220994 1.603132 68 V 0.221609 1.228012 69 V 0.241200 1.405610 70 V 0.251305 1.453394 71 V 0.274379 1.519573 72 V 0.276873 1.901355 73 V 0.317053 2.219959 74 V 0.339019 1.697358 75 V 0.379945 2.078076 76 V 0.390978 1.695171 77 V 0.411747 2.004915 78 V 0.490502 2.065588 79 V 0.494147 2.023966 80 V 0.504406 1.943415 81 V 0.507628 2.159655 82 V 0.508652 1.734528 83 V 0.521034 2.267003 84 V 0.523482 2.177508 85 V 0.539134 1.916214 86 V 0.547434 2.054505 87 V 0.562264 2.112009 88 V 0.589984 2.004065 89 V 0.590400 2.444183 90 V 0.609784 2.200122 91 V 0.620124 2.178994 92 V 0.624690 2.692972 93 V 0.643930 2.550636 94 V 0.660127 1.982442 95 V 0.671566 2.381949 96 V 0.682738 2.252854 97 V 0.706143 2.298642 98 V 0.708214 2.622170 99 V 0.729937 2.208447 100 V 0.748197 2.543157 101 V 0.774606 2.561068 102 V 0.785497 2.562992 103 V 0.793066 2.484380 104 V 0.797077 2.378557 105 V 0.803226 2.645229 106 V 0.826435 2.390227 107 V 0.832558 2.453821 108 V 0.846742 2.495444 109 V 0.848867 2.448576 110 V 0.854086 2.465584 111 V 0.878838 2.532016 112 V 0.882002 2.670464 113 V 0.890759 2.945376 114 V 0.897454 2.462446 115 V 0.911403 2.289227 116 V 0.921515 2.559775 117 V 0.925991 2.504068 118 V 0.927307 2.012400 119 V 0.936622 2.556883 120 V 0.953772 2.649930 121 V 0.966353 2.468167 122 V 0.977242 2.693900 123 V 0.989494 2.639826 124 V 1.000489 3.306535 125 V 1.002306 2.507977 126 V 1.052937 2.609902 127 V 1.072818 3.165494 128 V 1.077659 2.574400 129 V 1.100538 2.899777 130 V 1.132168 2.446715 131 V 1.157272 2.566862 132 V 1.186842 2.706551 133 V 1.220818 2.647151 134 V 1.232609 2.560546 135 V 1.248144 2.424221 136 V 1.273792 2.649305 137 V 1.336485 2.464021 138 V 1.364471 2.547826 139 V 1.373443 2.545213 140 V 1.385494 2.766842 141 V 1.427412 2.712002 142 V 1.460736 2.589258 143 V 1.479431 2.802890 144 V 1.494280 2.609345 145 V 1.506420 2.673482 146 V 1.521492 2.899290 147 V 1.538127 2.715792 148 V 1.571635 2.805475 149 V 1.611357 2.765443 150 V 1.654791 2.879649 151 V 1.659278 2.823237 152 V 1.730184 2.901645 153 V 1.744943 3.045134 154 V 1.778857 2.977694 155 V 1.811068 3.095846 156 V 1.832396 3.190176 157 V 1.865247 3.353471 158 V 1.867292 3.442974 159 V 1.878638 3.548457 160 V 1.904327 3.258565 161 V 1.906594 3.526345 162 V 1.920493 3.477787 163 V 1.933857 3.178023 164 V 1.959151 3.307304 165 V 1.967411 3.748858 166 V 1.985489 3.413026 167 V 1.986779 3.184439 168 V 2.025007 3.332276 169 V 2.046873 3.579767 170 V 2.061912 3.273299 171 V 2.084537 3.775321 172 V 2.095635 3.364603 173 V 2.099369 3.327403 174 V 2.141093 3.695006 175 V 2.171671 3.751462 176 V 2.187258 3.571465 177 V 2.192958 3.443211 178 V 2.222950 3.730829 179 V 2.230075 3.580967 180 V 2.246370 3.635023 181 V 2.249540 3.600854 182 V 2.278401 3.644503 183 V 2.279894 3.554283 184 V 2.305089 3.757887 185 V 2.305940 3.576181 186 V 2.329757 3.634666 187 V 2.353040 3.955449 188 V 2.421687 3.718416 189 V 2.438134 4.066060 190 V 2.479313 3.898595 191 V 2.486428 3.776145 192 V 2.518605 4.171166 193 V 2.552501 4.525286 194 V 2.576741 3.896743 195 V 2.653921 3.989811 196 V 2.661452 4.504540 197 V 2.673153 4.373570 198 V 2.713203 4.353889 199 V 2.716370 4.228746 200 V 2.751399 4.513751 201 V 2.797912 4.728680 202 V 2.799990 4.149713 203 V 2.862687 4.706237 204 V 2.919309 4.763955 205 V 2.942957 4.779501 206 V 3.047092 4.820306 207 V 3.076977 4.846589 208 V 3.123676 5.044766 209 V 3.299920 5.385258 210 V 3.618323 5.542461 211 V 3.966862 10.490221 212 V 4.134465 10.262753 213 V 4.172291 10.233272 214 V 4.210844 10.266498 215 V 4.282793 10.170821 216 V 4.301096 10.285049 217 V 4.315934 10.486165 218 V 4.329260 10.402674 219 V 4.372256 10.789614 220 V 4.533494 10.937461 221 V 4.564302 10.920743 222 V 4.721903 10.841195 223 V 5.014501 11.583745 Total kinetic energy from orbitals= 5.733126119702D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C11H14O2 Storage needed: 151624 in NPA, 200329 in NBO ( 104853685 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.20895 2 C 1 S Val( 2S) 1.03350 -0.29159 3 C 1 S Ryd( 3S) 0.00201 1.14132 4 C 1 S Ryd( 4S) 0.00007 4.16282 5 C 1 px Val( 2p) 0.60879 -0.07189 6 C 1 px Ryd( 3p) 0.00852 0.52627 7 C 1 py Val( 2p) 0.89443 -0.10001 8 C 1 py Ryd( 3p) 0.00201 0.55665 9 C 1 pz Val( 2p) 1.22435 -0.12141 10 C 1 pz Ryd( 3p) 0.00109 0.70049 11 C 1 dxy Ryd( 3d) 0.00270 2.22884 12 C 1 dxz Ryd( 3d) 0.00162 1.85060 13 C 1 dyz Ryd( 3d) 0.00257 2.11409 14 C 1 dx2y2 Ryd( 3d) 0.00193 2.15616 15 C 1 dz2 Ryd( 3d) 0.00150 2.12779 16 O 2 S Cor( 1S) 1.99976 -18.97363 17 O 2 S Val( 2S) 1.60987 -0.88064 18 O 2 S Ryd( 3S) 0.00036 2.06384 19 O 2 S Ryd( 4S) 0.00009 3.82347 20 O 2 px Val( 2p) 1.69344 -0.33674 21 O 2 px Ryd( 3p) 0.00166 1.18395 22 O 2 py Val( 2p) 1.35764 -0.29678 23 O 2 py Ryd( 3p) 0.00105 1.37000 24 O 2 pz Val( 2p) 1.85775 -0.31374 25 O 2 pz Ryd( 3p) 0.00241 1.04724 26 O 2 dxy Ryd( 3d) 0.00134 2.71915 27 O 2 dxz Ryd( 3d) 0.00221 1.93177 28 O 2 dyz Ryd( 3d) 0.00041 1.98993 29 O 2 dx2y2 Ryd( 3d) 0.00157 2.31444 30 O 2 dz2 Ryd( 3d) 0.00086 2.34236 31 C 3 S Cor( 1S) 1.99849 -10.07432 32 C 3 S Val( 2S) 0.80651 -0.08895 33 C 3 S Ryd( 3S) 0.00194 1.25594 34 C 3 S Ryd( 4S) 0.00020 3.80098 35 C 3 px Val( 2p) 0.98003 -0.03731 36 C 3 px Ryd( 3p) 0.00873 0.97246 37 C 3 py Val( 2p) 0.89851 -0.01752 38 C 3 py Ryd( 3p) 0.00379 1.08148 39 C 3 pz Val( 2p) 1.02954 -0.10668 40 C 3 pz Ryd( 3p) 0.00079 0.66494 41 C 3 dxy Ryd( 3d) 0.00156 2.52248 42 C 3 dxz Ryd( 3d) 0.00108 1.96508 43 C 3 dyz Ryd( 3d) 0.00215 1.99480 44 C 3 dx2y2 Ryd( 3d) 0.00143 2.61675 45 C 3 dz2 Ryd( 3d) 0.00053 2.45267 46 C 4 S Cor( 1S) 1.99848 -10.07372 47 C 4 S Val( 2S) 0.80978 -0.09046 48 C 4 S Ryd( 3S) 0.00186 1.23600 49 C 4 S Ryd( 4S) 0.00019 3.77978 50 C 4 px Val( 2p) 1.07391 -0.04182 51 C 4 px Ryd( 3p) 0.00716 0.99102 52 C 4 py Val( 2p) 0.81000 -0.01728 53 C 4 py Ryd( 3p) 0.00477 1.02621 54 C 4 pz Val( 2p) 1.03370 -0.10698 55 C 4 pz Ryd( 3p) 0.00085 0.66370 56 C 4 dxy Ryd( 3d) 0.00140 2.54408 57 C 4 dxz Ryd( 3d) 0.00073 1.97176 58 C 4 dyz Ryd( 3d) 0.00251 1.98969 59 C 4 dx2y2 Ryd( 3d) 0.00161 2.59161 60 C 4 dz2 Ryd( 3d) 0.00053 2.45070 61 C 5 S Cor( 1S) 1.99886 -10.01606 62 C 5 S Val( 2S) 0.92659 -0.12305 63 C 5 S Ryd( 3S) 0.00136 1.36409 64 C 5 S Ryd( 4S) 0.00008 3.85006 65 C 5 px Val( 2p) 1.20415 -0.05400 66 C 5 px Ryd( 3p) 0.00495 1.18467 67 C 5 py Val( 2p) 1.07919 -0.02227 68 C 5 py Ryd( 3p) 0.00546 0.76230 69 C 5 pz Val( 2p) 1.04392 -0.09421 70 C 5 pz Ryd( 3p) 0.00108 0.63084 71 C 5 dxy Ryd( 3d) 0.00077 2.47866 72 C 5 dxz Ryd( 3d) 0.00057 1.84696 73 C 5 dyz Ryd( 3d) 0.00062 1.99831 74 C 5 dx2y2 Ryd( 3d) 0.00063 2.46832 75 C 5 dz2 Ryd( 3d) 0.00043 2.39447 76 C 6 S Cor( 1S) 1.99891 -10.00727 77 C 6 S Val( 2S) 0.91125 -0.10965 78 C 6 S Ryd( 3S) 0.00089 1.32716 79 C 6 S Ryd( 4S) 0.00008 3.95559 80 C 6 px Val( 2p) 1.13441 -0.02509 81 C 6 px Ryd( 3p) 0.00490 0.94921 82 C 6 py Val( 2p) 1.14406 -0.03697 83 C 6 py Ryd( 3p) 0.00417 1.05535 84 C 6 pz Val( 2p) 1.03080 -0.09001 85 C 6 pz Ryd( 3p) 0.00078 0.66376 86 C 6 dxy Ryd( 3d) 0.00081 2.50527 87 C 6 dxz Ryd( 3d) 0.00053 1.95519 88 C 6 dyz Ryd( 3d) 0.00054 1.89911 89 C 6 dx2y2 Ryd( 3d) 0.00063 2.49309 90 C 6 dz2 Ryd( 3d) 0.00043 2.36398 91 C 7 S Cor( 1S) 1.99890 -10.01014 92 C 7 S Val( 2S) 0.83942 -0.07836 93 C 7 S Ryd( 3S) 0.00181 1.12037 94 C 7 S Ryd( 4S) 0.00008 4.29016 95 C 7 px Val( 2p) 1.09993 -0.02794 96 C 7 px Ryd( 3p) 0.00563 1.08450 97 C 7 py Val( 2p) 1.07215 -0.02749 98 C 7 py Ryd( 3p) 0.00584 1.24774 99 C 7 pz Val( 2p) 1.01206 -0.08108 100 C 7 pz Ryd( 3p) 0.00324 0.75830 101 C 7 dxy Ryd( 3d) 0.00073 2.54717 102 C 7 dxz Ryd( 3d) 0.00060 1.99587 103 C 7 dyz Ryd( 3d) 0.00079 1.98522 104 C 7 dx2y2 Ryd( 3d) 0.00069 2.53769 105 C 7 dz2 Ryd( 3d) 0.00036 2.39960 106 C 8 S Cor( 1S) 1.99882 -10.00992 107 C 8 S Val( 2S) 0.91366 -0.11030 108 C 8 S Ryd( 3S) 0.00128 1.37090 109 C 8 S Ryd( 4S) 0.00010 3.88932 110 C 8 px Val( 2p) 1.21527 -0.05395 111 C 8 px Ryd( 3p) 0.00470 1.21772 112 C 8 py Val( 2p) 1.07653 -0.02107 113 C 8 py Ryd( 3p) 0.00410 0.94568 114 C 8 pz Val( 2p) 1.05257 -0.09454 115 C 8 pz Ryd( 3p) 0.00109 0.64747 116 C 8 dxy Ryd( 3d) 0.00055 2.52002 117 C 8 dxz Ryd( 3d) 0.00051 1.85604 118 C 8 dyz Ryd( 3d) 0.00064 2.01082 119 C 8 dx2y2 Ryd( 3d) 0.00086 2.51630 120 C 8 dz2 Ryd( 3d) 0.00043 2.41921 121 H 9 S Val( 1S) 0.75504 0.08567 122 H 9 S Ryd( 2S) 0.00149 0.66729 123 C 10 S Cor( 1S) 1.99909 -10.05741 124 C 10 S Val( 2S) 0.90696 -0.18989 125 C 10 S Ryd( 3S) 0.00032 1.75389 126 C 10 S Ryd( 4S) 0.00002 4.36699 127 C 10 px Val( 2p) 1.05316 -0.07851 128 C 10 px Ryd( 3p) 0.00449 0.93665 129 C 10 py Val( 2p) 1.04065 -0.06658 130 C 10 py Ryd( 3p) 0.00214 0.79674 131 C 10 pz Val( 2p) 1.05208 -0.07988 132 C 10 pz Ryd( 3p) 0.00217 0.81926 133 C 10 dxy Ryd( 3d) 0.00060 2.16900 134 C 10 dxz Ryd( 3d) 0.00065 2.06956 135 C 10 dyz Ryd( 3d) 0.00083 2.19036 136 C 10 dx2y2 Ryd( 3d) 0.00090 2.34025 137 C 10 dz2 Ryd( 3d) 0.00083 2.24910 138 C 11 S Cor( 1S) 1.99940 -10.04405 139 C 11 S Val( 2S) 1.09654 -0.25533 140 C 11 S Ryd( 3S) 0.00062 1.40358 141 C 11 S Ryd( 4S) 0.00001 4.19823 142 C 11 px Val( 2p) 1.08144 -0.06789 143 C 11 px Ryd( 3p) 0.00159 0.58073 144 C 11 py Val( 2p) 1.24840 -0.08718 145 C 11 py Ryd( 3p) 0.00226 0.81840 146 C 11 pz Val( 2p) 1.24548 -0.08270 147 C 11 pz Ryd( 3p) 0.00229 0.74923 148 C 11 dxy Ryd( 3d) 0.00057 1.98870 149 C 11 dxz Ryd( 3d) 0.00083 2.03307 150 C 11 dyz Ryd( 3d) 0.00057 2.01686 151 C 11 dx2y2 Ryd( 3d) 0.00074 2.23864 152 C 11 dz2 Ryd( 3d) 0.00070 2.11896 153 H 12 S Val( 1S) 0.76465 0.08322 154 H 12 S Ryd( 2S) 0.00096 0.69637 155 H 13 S Val( 1S) 0.76465 0.08322 156 H 13 S Ryd( 2S) 0.00096 0.69637 157 H 14 S Val( 1S) 0.76060 0.07973 158 H 14 S Ryd( 2S) 0.00086 0.68031 159 C 15 S Cor( 1S) 1.99938 -10.04407 160 C 15 S Val( 2S) 1.10106 -0.25533 161 C 15 S Ryd( 3S) 0.00065 1.34928 162 C 15 S Ryd( 4S) 0.00002 4.19811 163 C 15 px Val( 2p) 1.22400 -0.07944 164 C 15 px Ryd( 3p) 0.00214 0.73057 165 C 15 py Val( 2p) 1.20249 -0.07849 166 C 15 py Ryd( 3p) 0.00178 0.71544 167 C 15 pz Val( 2p) 1.13192 -0.07300 168 C 15 pz Ryd( 3p) 0.00175 0.63153 169 C 15 dxy Ryd( 3d) 0.00037 1.99126 170 C 15 dxz Ryd( 3d) 0.00035 1.98576 171 C 15 dyz Ryd( 3d) 0.00065 2.11020 172 C 15 dx2y2 Ryd( 3d) 0.00110 2.16124 173 C 15 dz2 Ryd( 3d) 0.00097 2.17383 174 H 16 S Val( 1S) 0.76319 0.08332 175 H 16 S Ryd( 2S) 0.00096 0.67412 176 H 17 S Val( 1S) 0.76813 0.08112 177 H 17 S Ryd( 2S) 0.00080 0.70342 178 H 18 S Val( 1S) 0.76815 0.07884 179 H 18 S Ryd( 2S) 0.00104 0.67920 180 C 19 S Cor( 1S) 1.99938 -10.04407 181 C 19 S Val( 2S) 1.10106 -0.25533 182 C 19 S Ryd( 3S) 0.00065 1.34928 183 C 19 S Ryd( 4S) 0.00002 4.19811 184 C 19 px Val( 2p) 1.22400 -0.07944 185 C 19 px Ryd( 3p) 0.00214 0.73057 186 C 19 py Val( 2p) 1.20249 -0.07849 187 C 19 py Ryd( 3p) 0.00178 0.71544 188 C 19 pz Val( 2p) 1.13192 -0.07300 189 C 19 pz Ryd( 3p) 0.00175 0.63153 190 C 19 dxy Ryd( 3d) 0.00037 1.99126 191 C 19 dxz Ryd( 3d) 0.00035 1.98576 192 C 19 dyz Ryd( 3d) 0.00065 2.11020 193 C 19 dx2y2 Ryd( 3d) 0.00110 2.16124 194 C 19 dz2 Ryd( 3d) 0.00097 2.17383 195 H 20 S Val( 1S) 0.76813 0.08112 196 H 20 S Ryd( 2S) 0.00080 0.70342 197 H 21 S Val( 1S) 0.76319 0.08332 198 H 21 S Ryd( 2S) 0.00096 0.67412 199 H 22 S Val( 1S) 0.76815 0.07884 200 H 22 S Ryd( 2S) 0.00104 0.67920 201 H 23 S Val( 1S) 0.76749 0.08584 202 H 23 S Ryd( 2S) 0.00095 0.66253 203 H 24 S Val( 1S) 0.75436 0.08261 204 H 24 S Ryd( 2S) 0.00123 0.59079 205 O 25 S Cor( 1S) 1.99976 -18.97328 206 O 25 S Val( 2S) 1.60997 -0.88045 207 O 25 S Ryd( 3S) 0.00038 2.05961 208 O 25 S Ryd( 4S) 0.00009 3.82437 209 O 25 px Val( 2p) 1.62652 -0.32913 210 O 25 px Ryd( 3p) 0.00144 1.25582 211 O 25 py Val( 2p) 1.42374 -0.30409 212 O 25 py Ryd( 3p) 0.00127 1.29202 213 O 25 pz Val( 2p) 1.85768 -0.31362 214 O 25 pz Ryd( 3p) 0.00244 1.04761 215 O 25 dxy Ryd( 3d) 0.00143 2.42348 216 O 25 dxz Ryd( 3d) 0.00172 1.93895 217 O 25 dyz Ryd( 3d) 0.00091 1.98314 218 O 25 dx2y2 Ryd( 3d) 0.00152 2.58653 219 O 25 dz2 Ryd( 3d) 0.00086 2.34491 220 H 26 S Val( 1S) 0.79549 0.04346 221 H 26 S Ryd( 2S) 0.00250 0.59279 222 H 27 S Val( 1S) 0.79549 0.04346 223 H 27 S Ryd( 2S) 0.00250 0.59279 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.21544 1.99946 3.76107 0.02403 5.78456 O 2 -0.53042 1.99976 6.51870 0.01196 8.53042 C 3 0.26472 1.99849 3.71460 0.02219 5.73528 C 4 0.25253 1.99848 3.72739 0.02161 5.74747 C 5 -0.26865 1.99886 4.25385 0.01595 6.26865 C 6 -0.23319 1.99891 4.22052 0.01376 6.23319 C 7 -0.04221 1.99890 4.02356 0.01976 6.04221 C 8 -0.27111 1.99882 4.25804 0.01425 6.27111 H 9 0.24347 0.00000 0.75504 0.00149 0.75653 C 10 -0.06489 1.99909 4.05285 0.01295 6.06489 C 11 -0.68145 1.99940 4.67186 0.01019 6.68145 H 12 0.23439 0.00000 0.76465 0.00096 0.76561 H 13 0.23439 0.00000 0.76465 0.00096 0.76561 H 14 0.23854 0.00000 0.76060 0.00086 0.76146 C 15 -0.66863 1.99938 4.65946 0.00978 6.66863 H 16 0.23585 0.00000 0.76319 0.00096 0.76415 H 17 0.23107 0.00000 0.76813 0.00080 0.76893 H 18 0.23081 0.00000 0.76815 0.00104 0.76919 C 19 -0.66863 1.99938 4.65946 0.00978 6.66863 H 20 0.23107 0.00000 0.76813 0.00080 0.76893 H 21 0.23585 0.00000 0.76319 0.00096 0.76415 H 22 0.23081 0.00000 0.76815 0.00104 0.76919 H 23 0.23156 0.00000 0.76749 0.00095 0.76844 H 24 0.24442 0.00000 0.75436 0.00123 0.75558 O 25 -0.52973 1.99976 6.51791 0.01206 8.52973 H 26 0.20200 0.00000 0.79549 0.00250 0.79800 H 27 0.20200 0.00000 0.79549 0.00250 0.79800 ======================================================================= * Total * 0.00000 25.98869 69.79599 0.21531 96.00000 Natural Population -------------------------------------------------------- Core 25.98869 ( 99.9565% of 26) Valence 69.79599 ( 99.7086% of 70) Natural Minimal Basis 95.78469 ( 99.7757% of 96) Natural Rydberg Basis 0.21531 ( 0.2243% of 96) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 2.73)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.61)2p( 4.91)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.81)2p( 2.91)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.81)2p( 2.92)3p( 0.01)3d( 0.01) C 5 [core]2S( 0.93)2p( 3.33)3p( 0.01) C 6 [core]2S( 0.91)2p( 3.31)3p( 0.01) C 7 [core]2S( 0.84)2p( 3.18)3p( 0.01) C 8 [core]2S( 0.91)2p( 3.34)3p( 0.01) H 9 1S( 0.76) C 10 [core]2S( 0.91)2p( 3.15)3p( 0.01) C 11 [core]2S( 1.10)2p( 3.58)3p( 0.01) H 12 1S( 0.76) H 13 1S( 0.76) H 14 1S( 0.76) C 15 [core]2S( 1.10)2p( 3.56)3p( 0.01) H 16 1S( 0.76) H 17 1S( 0.77) H 18 1S( 0.77) C 19 [core]2S( 1.10)2p( 3.56)3p( 0.01) H 20 1S( 0.77) H 21 1S( 0.76) H 22 1S( 0.77) H 23 1S( 0.77) H 24 1S( 0.75) O 25 [core]2S( 1.61)2p( 4.91)3p( 0.01)3d( 0.01) H 26 1S( 0.80) H 27 1S( 0.80) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 92.43238 3.56762 13 30 0 5 3 3 0.42 2(2) 1.90 92.43238 3.56762 13 30 0 5 3 3 0.42 3(1) 1.80 92.21916 3.78084 13 28 0 7 3 3 0.42 4(2) 1.80 92.21916 3.78084 13 28 0 7 3 3 0.42 5(1) 1.70 92.21916 3.78084 13 28 0 7 3 3 0.42 6(2) 1.70 92.21916 3.78084 13 28 0 7 3 3 0.42 7(1) 1.60 94.10051 1.89949 13 31 0 4 0 3 0.40 8(2) 1.60 94.12736 1.87264 13 31 0 4 0 3 0.42 9(3) 1.60 94.10051 1.89949 13 31 0 4 0 3 0.40 10(4) 1.60 94.12736 1.87264 13 31 0 4 0 3 0.42 11(5) 1.60 94.10051 1.89949 13 31 0 4 0 3 0.40 12(6) 1.60 94.12736 1.87264 13 31 0 4 0 3 0.42 13(7) 1.60 94.10051 1.89949 13 31 0 4 0 3 0.40 14(8) 1.60 94.12736 1.87264 13 31 0 4 0 3 0.42 15(9) 1.60 94.10051 1.89949 13 31 0 4 0 3 0.40 16(1) 1.50 94.12736 1.87264 13 31 0 4 0 3 0.42 17(2) 1.50 94.10051 1.89949 13 31 0 4 0 3 0.40 18(3) 1.50 94.12736 1.87264 13 31 0 4 0 3 0.42 19(4) 1.50 94.10051 1.89949 13 31 0 4 0 3 0.40 20(5) 1.50 94.12736 1.87264 13 31 0 4 0 3 0.42 21(6) 1.50 94.10051 1.89949 13 31 0 4 0 3 0.40 22(7) 1.50 94.12736 1.87264 13 31 0 4 0 3 0.42 23(8) 1.50 94.10051 1.89949 13 31 0 4 0 3 0.40 24(9) 1.50 94.12736 1.87264 13 31 0 4 0 3 0.42 25(1) 1.60 94.12736 1.87264 13 31 0 4 0 3 0.42 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 8 -------------------------------------------------------- Core 25.98871 ( 99.957% of 26) Valence Lewis 68.13864 ( 97.341% of 70) ================== ============================ Total Lewis 94.12736 ( 98.049% of 96) ----------------------------------------------------- Valence non-Lewis 1.72001 ( 1.792% of 96) Rydberg non-Lewis 0.15264 ( 0.159% of 96) ================== ============================ Total non-Lewis 1.87264 ( 1.951% of 96) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98918) BD ( 1) C 1 - O 2 ( 32.01%) 0.5658* C 1 s( 21.93%)p 3.55( 77.78%)d 0.01( 0.30%) 0.0001 0.4678 -0.0202 -0.0024 0.6113 0.0550 0.6333 0.0004 -0.0000 0.0000 0.0478 -0.0000 0.0000 -0.0052 -0.0253 ( 67.99%) 0.8246* O 2 s( 25.75%)p 2.88( 74.16%)d 0.00( 0.09%) -0.0001 0.5075 -0.0009 0.0013 -0.5603 0.0159 -0.6535 -0.0180 0.0000 0.0000 0.0190 0.0000 0.0000 0.0155 -0.0173 2. (1.98914) BD ( 1) C 1 - O 25 ( 32.04%) 0.5660* C 1 s( 21.91%)p 3.55( 77.79%)d 0.01( 0.29%) 0.0001 0.4677 -0.0201 -0.0024 -0.7781 -0.0524 0.4117 -0.0167 -0.0000 0.0000 -0.0416 -0.0000 0.0000 0.0240 -0.0253 ( 67.96%) 0.8244* O 25 s( 25.66%)p 2.89( 74.25%)d 0.00( 0.09%) -0.0001 0.5065 -0.0010 0.0013 0.7354 -0.0095 -0.4485 -0.0221 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0238 -0.0173 3. (1.99098) BD ( 1) C 1 - H 26 ( 61.03%) 0.7812* C 1 s( 28.13%)p 2.55( 71.79%)d 0.00( 0.08%) -0.0001 0.5302 0.0102 0.0010 0.0735 -0.0009 -0.4615 0.0060 -0.7066 0.0147 -0.0024 -0.0035 0.0220 -0.0073 0.0165 ( 38.97%) 0.6243* H 26 s(100.00%) 1.0000 0.0078 4. (1.99098) BD ( 1) C 1 - H 27 ( 61.03%) 0.7812* C 1 s( 28.13%)p 2.55( 71.79%)d 0.00( 0.08%) -0.0001 0.5302 0.0102 0.0010 0.0735 -0.0009 -0.4615 0.0060 0.7066 -0.0147 -0.0024 0.0035 -0.0220 -0.0073 0.0165 ( 38.97%) 0.6243* H 27 s(100.00%) 1.0000 0.0078 5. (1.98479) BD ( 1) O 2 - C 3 ( 67.07%) 0.8190* O 2 s( 32.40%)p 2.08( 67.52%)d 0.00( 0.08%) -0.0001 0.5692 -0.0015 0.0001 -0.3512 0.0076 0.7428 0.0108 0.0000 0.0000 -0.0227 0.0000 0.0000 -0.0000 -0.0155 ( 32.93%) 0.5738* C 3 s( 23.92%)p 3.17( 75.88%)d 0.01( 0.20%) -0.0003 0.4885 -0.0232 -0.0069 0.4899 0.0548 -0.7182 -0.0054 0.0000 0.0000 -0.0324 0.0000 0.0000 -0.0199 -0.0236 6. (1.97191) BD ( 1) C 3 - C 4 ( 49.98%) 0.7069* C 3 s( 34.98%)p 1.86( 64.97%)d 0.00( 0.05%) 0.0001 -0.5913 -0.0133 -0.0016 0.7937 -0.0028 0.1400 -0.0056 0.0000 0.0000 -0.0096 0.0000 0.0000 -0.0166 0.0099 ( 50.02%) 0.7073* C 4 s( 35.09%)p 1.85( 64.86%)d 0.00( 0.05%) 0.0001 -0.5922 -0.0135 -0.0018 -0.7972 0.0035 -0.1143 -0.0037 0.0000 0.0000 -0.0023 0.0000 0.0000 -0.0187 0.0101 7. (1.96791) BD ( 1) C 3 - C 8 ( 50.75%) 0.7124* C 3 s( 40.88%)p 1.45( 59.10%)d 0.00( 0.02%) -0.0003 0.6394 -0.0028 0.0015 0.3562 0.0266 0.6802 -0.0288 0.0000 0.0000 0.0094 0.0000 0.0000 -0.0095 -0.0065 ( 49.25%) 0.7018* C 8 s( 34.78%)p 1.87( 65.18%)d 0.00( 0.05%) 0.0000 0.5896 -0.0133 0.0021 -0.2693 0.0223 -0.7603 -0.0267 0.0000 0.0000 0.0126 0.0000 0.0000 -0.0117 -0.0124 8. (1.68403) BD ( 2) C 3 - C 8 ( 49.09%) 0.7006* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0035 0.0000 -0.0062 0.0204 0.0000 0.0000 ( 50.91%) 0.7135* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0051 0.0000 -0.0192 -0.0145 0.0000 0.0000 9. (1.96902) BD ( 1) C 4 - C 5 ( 51.01%) 0.7142* C 4 s( 40.78%)p 1.45( 59.19%)d 0.00( 0.02%) 0.0003 -0.6386 0.0029 -0.0008 0.5511 0.0167 -0.5355 0.0343 0.0000 0.0000 0.0132 0.0000 0.0000 0.0020 0.0063 ( 48.99%) 0.7000* C 5 s( 34.57%)p 1.89( 65.38%)d 0.00( 0.05%) -0.0000 -0.5879 0.0104 -0.0035 -0.4685 0.0150 0.6580 0.0337 0.0000 0.0000 0.0175 0.0000 0.0000 0.0028 0.0125 10. (1.67884) BD ( 2) C 4 - C 5 ( 49.58%) 0.7041* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0056 0.0000 0.0001 0.0218 0.0000 0.0000 ( 50.42%) 0.7101* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0027 0.0000 0.0238 -0.0081 0.0000 0.0000 11. (1.98499) BD ( 1) C 4 - O 25 ( 32.97%) 0.5742* C 4 s( 23.91%)p 3.17( 75.89%)d 0.01( 0.20%) -0.0003 0.4884 -0.0232 -0.0062 -0.2423 -0.0504 -0.8349 -0.0221 0.0000 0.0000 0.0143 0.0000 0.0000 -0.0351 -0.0235 ( 67.03%) 0.8187* O 25 s( 32.39%)p 2.08( 67.53%)d 0.00( 0.08%) -0.0001 0.5691 -0.0017 0.0002 0.1053 -0.0108 0.8149 0.0083 0.0000 0.0000 0.0187 0.0000 0.0000 -0.0131 -0.0155 12. (1.96773) BD ( 1) C 5 - C 6 ( 50.34%) 0.7095* C 5 s( 37.24%)p 1.68( 62.72%)d 0.00( 0.04%) -0.0002 0.6101 -0.0121 -0.0003 0.2765 -0.0257 0.7412 0.0273 0.0000 0.0000 0.0141 0.0000 0.0000 -0.0070 -0.0112 ( 49.66%) 0.7047* C 6 s( 36.11%)p 1.77( 63.85%)d 0.00( 0.04%) 0.0001 0.6007 -0.0139 -0.0003 -0.3113 -0.0387 -0.7349 -0.0048 0.0000 0.0000 0.0087 0.0000 0.0000 -0.0141 -0.0116 13. (1.97600) BD ( 1) C 5 - H 24 ( 62.34%) 0.7896* C 5 s( 28.18%)p 2.55( 71.78%)d 0.00( 0.04%) 0.0002 -0.5306 -0.0169 0.0028 0.8379 -0.0197 0.1237 -0.0074 0.0000 0.0000 -0.0064 0.0000 0.0000 -0.0150 0.0110 ( 37.66%) 0.6136* H 24 s(100.00%) -1.0000 -0.0022 14. (1.96749) BD ( 1) C 6 - C 7 ( 49.27%) 0.7019* C 6 s( 36.62%)p 1.73( 63.34%)d 0.00( 0.04%) 0.0000 0.6052 -0.0041 0.0037 0.7784 0.0036 0.1646 0.0174 0.0000 0.0000 0.0033 0.0000 0.0000 0.0155 -0.0116 ( 50.73%) 0.7123* C 7 s( 34.56%)p 1.89( 65.40%)d 0.00( 0.04%) -0.0001 0.5878 -0.0071 0.0009 -0.8000 -0.0164 -0.1168 0.0083 0.0000 0.0000 0.0075 0.0000 0.0000 0.0138 -0.0112 15. (1.67677) BD ( 2) C 6 - C 7 ( 50.72%) 0.7121* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0003 0.0000 0.0200 -0.0086 0.0000 0.0000 ( 49.28%) 0.7020* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0008 0.0000 -0.0173 -0.0152 0.0000 0.0000 16. (1.97510) BD ( 1) C 6 - H 23 ( 61.70%) 0.7855* C 6 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.04%) -0.0004 0.5217 0.0145 -0.0027 -0.5439 0.0047 0.6564 -0.0206 0.0000 0.0000 -0.0171 0.0000 0.0000 -0.0018 -0.0119 ( 38.30%) 0.6188* H 23 s(100.00%) 1.0000 0.0021 17. (1.96346) BD ( 1) C 7 - C 8 ( 50.16%) 0.7082* C 7 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.04%) -0.0001 0.5867 -0.0103 0.0015 0.5211 0.0213 -0.6191 0.0001 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0065 -0.0110 ( 49.84%) 0.7060* C 8 s( 37.64%)p 1.66( 62.33%)d 0.00( 0.04%) -0.0002 0.6134 -0.0076 0.0020 -0.4627 0.0113 0.6394 0.0144 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0003 -0.0110 18. (1.96115) BD ( 1) C 7 - C 10 ( 50.32%) 0.7094* C 7 s( 30.99%)p 2.23( 68.99%)d 0.00( 0.02%) 0.0001 0.5565 0.0140 -0.0020 0.2953 -0.0035 0.7756 -0.0332 0.0000 0.0000 0.0081 0.0000 0.0000 -0.0088 -0.0103 ( 49.68%) 0.7049* C 10 s( 26.05%)p 2.84( 73.90%)d 0.00( 0.05%) 0.0001 0.5104 0.0033 -0.0002 -0.2673 0.0064 -0.8170 0.0005 -0.0000 -0.0000 0.0123 0.0000 -0.0000 -0.0157 -0.0112 19. (1.97327) BD ( 1) C 8 - H 9 ( 62.32%) 0.7894* C 8 s( 27.57%)p 2.63( 72.39%)d 0.00( 0.04%) -0.0003 0.5248 0.0155 -0.0036 0.8438 -0.0175 0.1075 -0.0052 0.0000 0.0000 0.0009 0.0000 0.0000 0.0166 -0.0112 ( 37.68%) 0.6138* H 9 s(100.00%) 1.0000 0.0026 20. (1.97839) BD ( 1) C 10 - C 11 ( 51.11%) 0.7149* C 10 s( 25.16%)p 2.97( 74.80%)d 0.00( 0.04%) 0.0000 0.5016 0.0009 0.0001 0.8643 -0.0047 0.0304 -0.0004 0.0000 0.0000 0.0025 -0.0000 0.0000 0.0179 -0.0104 ( 48.89%) 0.6992* C 11 s( 29.26%)p 2.42( 70.70%)d 0.00( 0.04%) 0.0004 0.5409 -0.0039 0.0028 -0.8374 -0.0018 -0.0755 0.0028 -0.0000 0.0000 0.0036 -0.0000 0.0000 0.0170 -0.0105 21. (1.97173) BD ( 1) C 10 - C 15 ( 51.21%) 0.7156* C 10 s( 24.40%)p 3.10( 75.56%)d 0.00( 0.04%) 0.0000 0.4939 -0.0015 0.0002 -0.3007 0.0052 0.4067 -0.0001 -0.7069 -0.0052 -0.0059 0.0108 -0.0136 -0.0017 0.0103 ( 48.79%) 0.6985* C 15 s( 29.32%)p 2.41( 70.64%)d 0.00( 0.04%) 0.0006 0.5415 -0.0030 0.0031 0.2743 0.0001 -0.4005 0.0007 0.6861 0.0011 -0.0055 0.0093 -0.0139 -0.0023 0.0101 22. (1.97173) BD ( 1) C 10 - C 19 ( 51.21%) 0.7156* C 10 s( 24.40%)p 3.10( 75.56%)d 0.00( 0.04%) 0.0000 0.4939 -0.0015 0.0002 -0.3007 0.0052 0.4067 -0.0001 0.7069 0.0052 -0.0059 -0.0108 0.0136 -0.0017 0.0103 ( 48.79%) 0.6985* C 19 s( 29.32%)p 2.41( 70.64%)d 0.00( 0.04%) 0.0006 0.5415 -0.0030 0.0031 0.2743 0.0001 -0.4005 0.0007 -0.6861 -0.0011 -0.0055 -0.0093 0.0139 -0.0023 0.0101 23. (1.99041) BD ( 1) C 11 - H 12 ( 61.79%) 0.7861* C 11 s( 23.59%)p 3.24( 76.34%)d 0.00( 0.07%) -0.0000 0.4857 0.0009 -0.0008 0.3475 0.0168 -0.3778 0.0085 0.7068 -0.0042 -0.0080 0.0149 -0.0148 -0.0007 0.0122 ( 38.21%) 0.6181* H 12 s(100.00%) 1.0000 0.0009 24. (1.99041) BD ( 1) C 11 - H 13 ( 61.79%) 0.7861* C 11 s( 23.59%)p 3.24( 76.34%)d 0.00( 0.07%) -0.0000 0.4857 0.0009 -0.0008 0.3475 0.0168 -0.3778 0.0085 -0.7068 0.0042 -0.0080 -0.0149 0.0148 -0.0007 0.0122 ( 38.21%) 0.6181* H 13 s(100.00%) 1.0000 0.0009 25. (1.98944) BD ( 1) C 11 - H 14 ( 61.95%) 0.7871* C 11 s( 23.50%)p 3.25( 76.43%)d 0.00( 0.06%) -0.0001 0.4848 0.0001 -0.0008 0.2371 0.0179 0.8413 -0.0090 -0.0000 0.0000 0.0127 -0.0000 0.0000 -0.0181 -0.0121 ( 38.05%) 0.6169* H 14 s(100.00%) 1.0000 0.0007 26. (1.99032) BD ( 1) C 15 - H 16 ( 61.85%) 0.7864* C 15 s( 23.51%)p 3.25( 76.42%)d 0.00( 0.06%) 0.0000 -0.4849 -0.0004 0.0008 -0.2606 0.0094 0.4106 -0.0119 0.7262 0.0086 0.0058 0.0110 -0.0173 0.0026 -0.0136 ( 38.15%) 0.6177* H 16 s(100.00%) -1.0000 -0.0008 27. (1.99000) BD ( 1) C 15 - H 17 ( 61.61%) 0.7849* C 15 s( 23.75%)p 3.21( 76.18%)d 0.00( 0.06%) 0.0000 -0.4874 0.0006 0.0007 0.8715 -0.0021 -0.0423 -0.0084 0.0113 0.0163 0.0027 -0.0009 -0.0003 -0.0218 0.0129 ( 38.39%) 0.6196* H 17 s(100.00%) -1.0000 -0.0007 28. (1.98941) BD ( 1) C 15 - H 18 ( 61.61%) 0.7849* C 15 s( 23.36%)p 3.28( 76.57%)d 0.00( 0.07%) -0.0001 0.4834 0.0010 -0.0010 0.3103 -0.0096 0.8175 0.0019 -0.0281 -0.0154 0.0139 -0.0008 -0.0015 -0.0168 -0.0130 ( 38.39%) 0.6196* H 18 s(100.00%) 1.0000 0.0013 29. (1.99000) BD ( 1) C 19 - H 20 ( 61.61%) 0.7849* C 19 s( 23.75%)p 3.21( 76.18%)d 0.00( 0.06%) 0.0000 -0.4874 0.0006 0.0007 0.8715 -0.0021 -0.0423 -0.0084 -0.0113 -0.0163 0.0027 0.0009 0.0003 -0.0218 0.0129 ( 38.39%) 0.6196* H 20 s(100.00%) -1.0000 -0.0007 30. (1.99032) BD ( 1) C 19 - H 21 ( 61.85%) 0.7864* C 19 s( 23.51%)p 3.25( 76.42%)d 0.00( 0.06%) -0.0000 0.4849 0.0004 -0.0008 0.2606 -0.0094 -0.4106 0.0119 0.7262 0.0086 -0.0058 0.0110 -0.0173 -0.0026 0.0136 ( 38.15%) 0.6177* H 21 s(100.00%) 1.0000 0.0008 31. (1.98941) BD ( 1) C 19 - H 22 ( 61.61%) 0.7849* C 19 s( 23.36%)p 3.28( 76.57%)d 0.00( 0.07%) -0.0001 0.4834 0.0010 -0.0010 0.3103 -0.0096 0.8175 0.0019 0.0281 0.0154 0.0139 0.0008 0.0015 -0.0168 -0.0130 ( 38.39%) 0.6196* H 22 s(100.00%) 1.0000 0.0013 32. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 33. (1.99976) CR ( 1) O 2 s(100.00%) 1.0000 0.0002 -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 34. (1.99850) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 -0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 35. (1.99848) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 36. (1.99886) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 37. (1.99892) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 38. (1.99890) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0001 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 39. (1.99882) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 40. (1.99909) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 41. (1.99940) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0004 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 42. (1.99938) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0003 0.0000 -0.0004 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 43. (1.99938) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0003 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 44. (1.99976) CR ( 1) O 25 s(100.00%) 1.0000 0.0002 -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 45. (1.96207) LP ( 1) O 2 s( 41.81%)p 1.39( 58.13%)d 0.00( 0.06%) -0.0001 0.6466 0.0003 -0.0010 0.7493 -0.0025 -0.1409 0.0009 0.0000 0.0000 0.0068 0.0000 0.0000 -0.0225 0.0077 46. (1.86006) LP ( 2) O 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0042 0.0000 -0.0340 0.0085 0.0000 0.0000 47. (1.96219) LP ( 1) O 25 s( 41.92%)p 1.38( 58.02%)d 0.00( 0.06%) -0.0001 0.6475 0.0005 -0.0011 -0.6683 0.0023 -0.3655 0.0015 -0.0000 -0.0000 -0.0190 -0.0000 -0.0000 -0.0145 0.0077 48. (1.86001) LP ( 2) O 25 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0043 0.0000 0.0298 0.0186 0.0000 0.0000 49. (0.00666) RY*( 1) C 1 s( 0.00%)p 1.00( 95.48%)d 0.05( 4.52%) -0.0000 -0.0000 0.0015 -0.0002 -0.0883 0.9613 -0.0141 0.1508 0.0000 -0.0000 0.2032 0.0000 -0.0000 -0.0628 0.0002 50. (0.00379) RY*( 2) C 1 s( 22.73%)p 1.89( 42.89%)d 1.51( 34.38%) 0.0000 0.0021 0.4753 -0.0374 0.0014 0.0989 -0.0065 -0.6474 -0.0000 0.0000 0.1814 -0.0000 0.0000 0.5566 -0.0332 51. (0.00185) RY*( 3) C 1 s( 0.00%)p 1.00( 4.46%)d21.44( 95.54%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0264 -0.2094 -0.0000 -0.1622 0.9639 0.0000 0.0000 52. (0.00160) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0003 -0.0005 -0.0000 0.9862 0.1658 0.0000 -0.0000 53. (0.00081) RY*( 5) C 1 s( 37.07%)p 0.14( 5.01%)d 1.56( 57.92%) -0.0000 0.0070 0.6042 0.0747 -0.0065 0.0349 0.0387 -0.2176 -0.0000 0.0000 -0.2192 -0.0000 0.0000 -0.6832 0.2538 54. (0.00043) RY*( 6) C 1 s( 0.00%)p 1.00( 95.64%)d 0.05( 4.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0269 0.9776 -0.0000 -0.0342 0.2059 -0.0000 0.0000 55. (0.00027) RY*( 7) C 1 s( 0.00%)p 1.00( 4.97%)d19.13( 95.03%) 0.0000 0.0000 0.0008 -0.0007 0.0478 0.2155 0.0075 0.0302 -0.0000 -0.0000 -0.9281 -0.0000 0.0000 0.2982 -0.0042 56. (0.00014) RY*( 8) C 1 s( 61.59%)p 0.50( 30.66%)d 0.13( 7.75%) 0.0000 -0.0026 -0.5347 0.5744 0.0015 0.0870 -0.0097 -0.5467 0.0000 -0.0000 -0.0409 0.0000 -0.0000 -0.1284 0.2435 57. (0.00001) RY*( 9) C 1 s( 78.13%)p 0.19( 14.65%)d 0.09( 7.22%) 58. (0.00000) RY*(10) C 1 s( 0.39%)p18.20( 7.09%)d99.99( 92.52%) 59. (0.00242) RY*( 1) O 2 s( 0.00%)p 1.00( 98.21%)d 0.02( 1.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9910 0.0000 -0.1296 -0.0324 0.0000 0.0000 60. (0.00160) RY*( 2) O 2 s( 9.06%)p 8.60( 77.85%)d 1.45( 13.10%) 0.0000 0.0122 0.2913 -0.0747 -0.0037 -0.8793 -0.0072 0.0727 -0.0000 -0.0000 -0.1417 -0.0000 -0.0000 0.3328 -0.0110 61. (0.00055) RY*( 3) O 2 s( 17.83%)p 4.50( 80.29%)d 0.11( 1.88%) -0.0000 0.0008 0.4114 0.0951 -0.0053 0.1756 -0.0122 0.8786 0.0000 0.0000 0.1337 0.0000 0.0000 -0.0092 0.0289 62. (0.00028) RY*( 4) O 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.0200 0.0000 -0.0961 0.9951 0.0000 0.0000 63. (0.00019) RY*( 5) O 2 s( 70.92%)p 0.26( 18.60%)d 0.15( 10.48%) -0.0000 -0.0033 0.8121 0.2230 -0.0040 0.1151 0.0041 -0.4156 0.0000 0.0000 -0.0999 0.0000 0.0000 -0.3079 0.0050 64. (0.00011) RY*( 6) O 2 s( 47.80%)p 0.29( 13.66%)d 0.81( 38.54%) -0.0000 0.0038 -0.2502 0.6445 -0.0232 -0.3626 0.0017 0.0678 -0.0000 -0.0000 0.2464 -0.0000 -0.0000 -0.4951 0.2820 65. (0.00003) RY*( 7) O 2 s( 33.26%)p 0.19( 6.22%)d 1.82( 60.52%) 66. (0.00003) RY*( 8) O 2 s( 6.83%)p 0.51( 3.46%)d13.14( 89.72%) 67. (0.00002) RY*( 9) O 2 s( 0.00%)p 1.00( 1.85%)d52.92( 98.15%) 68. (0.00001) RY*(10) O 2 s( 14.33%)p 0.01( 0.13%)d 5.97( 85.54%) 69. (0.00612) RY*( 1) C 3 s( 1.45%)p66.80( 96.60%)d 1.35( 1.96%) 0.0000 0.0461 0.0845 -0.0720 0.0334 -0.9712 -0.0153 0.1464 -0.0000 -0.0000 -0.1270 -0.0000 -0.0000 -0.0571 -0.0141 70. (0.00351) RY*( 2) C 3 s( 5.57%)p12.71( 70.76%)d 4.25( 23.67%) 0.0000 0.0076 0.2351 -0.0177 0.0137 0.1782 0.0238 0.8216 0.0000 0.0000 -0.3797 0.0000 0.0000 0.3038 -0.0176 71. (0.00262) RY*( 3) C 3 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0208 0.0893 0.0000 -0.3593 0.9287 0.0000 0.0000 72. (0.00189) RY*( 4) C 3 s( 63.11%)p 0.20( 12.87%)d 0.38( 24.02%) -0.0000 0.0044 0.7919 -0.0635 0.0271 -0.0185 -0.0228 -0.3565 0.0000 0.0000 0.0812 0.0000 0.0000 0.4676 0.1224 73. (0.00076) RY*( 5) C 3 s( 0.00%)p 1.00( 27.32%)d 2.66( 72.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 -0.5227 0.0000 0.7770 0.3508 0.0000 0.0000 74. (0.00073) RY*( 6) C 3 s( 0.00%)p 1.00( 71.88%)d 0.39( 28.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 0.8478 0.0000 0.5168 0.1186 0.0000 0.0000 75. (0.00036) RY*( 7) C 3 s( 12.06%)p 0.77( 9.30%)d 6.52( 78.64%) -0.0000 -0.0167 0.2355 0.2546 -0.0287 0.0826 0.0190 -0.2916 -0.0000 -0.0000 -0.7718 -0.0000 -0.0000 -0.4016 -0.1713 76. (0.00020) RY*( 8) C 3 s( 24.50%)p 0.37( 9.09%)d 2.71( 66.42%) -0.0000 0.0047 0.4916 0.0571 0.0046 0.0699 -0.0095 0.2930 -0.0000 -0.0000 0.4040 -0.0000 -0.0000 -0.6989 0.1117 77. (0.00012) RY*( 9) C 3 s( 76.52%)p 0.01( 0.98%)d 0.29( 22.49%) 0.0000 0.0165 -0.0717 0.8717 0.0135 -0.0859 -0.0141 0.0456 0.0000 0.0000 0.0652 0.0000 0.0000 0.1410 0.4481 78. (0.00002) RY*(10) C 3 s( 17.02%)p 0.03( 0.45%)d 4.85( 82.53%) 79. (0.00576) RY*( 1) C 4 s( 0.85%)p99.99( 97.01%)d 2.50( 2.14%) -0.0000 -0.0454 -0.0408 0.0694 0.0265 -0.8769 0.0241 -0.4471 -0.0000 -0.0000 -0.0723 -0.0000 -0.0000 0.1258 0.0174 80. (0.00345) RY*( 2) C 4 s( 9.15%)p 7.13( 65.27%)d 2.79( 25.58%) 0.0000 0.0078 0.3009 -0.0309 -0.0208 -0.4072 0.0154 0.6973 0.0000 0.0000 0.5033 0.0000 0.0000 0.0494 -0.0073 81. (0.00264) RY*( 3) C 4 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 0.0701 0.0000 0.0603 0.9955 0.0000 0.0000 82. (0.00177) RY*( 4) C 4 s( 57.85%)p 0.29( 16.62%)d 0.44( 25.53%) 0.0000 0.0069 0.7570 -0.0731 -0.0198 0.1950 -0.0340 -0.3559 0.0000 0.0000 0.1509 0.0000 0.0000 0.4601 0.1445 83. (0.00081) RY*( 5) C 4 s( 0.00%)p 1.00( 74.38%)d 0.34( 25.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.8624 0.0000 0.4979 -0.0908 0.0000 0.0000 84. (0.00069) RY*( 6) C 4 s( 0.00%)p 1.00( 25.13%)d 2.98( 74.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.5013 0.0000 0.8651 -0.0172 0.0000 0.0000 85. (0.00037) RY*( 7) C 4 s( 11.39%)p 1.17( 13.28%)d 6.61( 75.33%) -0.0000 -0.0164 0.1919 0.2772 0.0187 0.0549 0.0261 -0.3588 -0.0000 -0.0000 0.5084 -0.0000 -0.0000 -0.6812 -0.1756 86. (0.00019) RY*( 8) C 4 s( 29.57%)p 0.21( 6.23%)d 2.17( 64.21%) 0.0000 0.0031 0.5291 0.1253 0.0012 -0.1302 -0.0072 0.2128 -0.0000 -0.0000 -0.6641 -0.0000 -0.0000 -0.4403 0.0850 87. (0.00011) RY*( 9) C 4 s( 73.86%)p 0.02( 1.11%)d 0.34( 25.02%) 0.0000 0.0170 -0.1014 0.8533 -0.0090 0.0604 -0.0171 0.0843 0.0000 0.0000 0.0336 0.0000 0.0000 0.1832 0.4643 88. (0.00002) RY*(10) C 4 s( 17.54%)p 0.03( 0.54%)d 4.67( 81.93%) 89. (0.00435) RY*( 1) C 5 s( 0.13%)p99.99( 91.98%)d59.21( 7.88%) 0.0000 -0.0105 0.0089 0.0338 -0.0375 -0.8815 0.0064 -0.3760 -0.0000 -0.0000 -0.1075 -0.0000 -0.0000 -0.2554 0.0451 90. (0.00384) RY*( 2) C 5 s( 0.21%)p99.99( 98.33%)d 6.80( 1.46%) -0.0000 -0.0055 0.0449 0.0098 0.0015 -0.3722 -0.0399 0.9182 0.0000 0.0000 -0.1199 0.0000 0.0000 -0.0140 0.0035 91. (0.00105) RY*( 3) C 5 s( 0.00%)p 1.00( 98.28%)d 0.02( 1.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.9914 0.0000 0.0981 0.0868 0.0000 0.0000 92. (0.00083) RY*( 4) C 5 s( 98.74%)p 0.00( 0.25%)d 0.01( 1.01%) -0.0000 0.0027 0.9882 0.1045 0.0222 0.0146 0.0065 -0.0418 0.0000 0.0000 0.0044 0.0000 0.0000 0.0379 -0.0932 93. (0.00074) RY*( 5) C 5 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0121 -0.0675 0.0000 -0.1855 0.9802 0.0000 0.0000 94. (0.00010) RY*( 6) C 5 s( 4.00%)p 0.73( 2.93%)d23.28( 93.07%) 95. (0.00005) RY*( 7) C 5 s( 0.00%)p 1.00( 1.31%)d75.41( 98.69%) 96. (0.00005) RY*( 8) C 5 s( 86.87%)p 0.01( 0.75%)d 0.14( 12.38%) 97. (0.00004) RY*( 9) C 5 s( 1.65%)p 2.29( 3.78%)d57.22( 94.57%) 98. (0.00002) RY*(10) C 5 s( 8.40%)p 0.25( 2.09%)d10.65( 89.50%) 99. (0.00491) RY*( 1) C 6 s( 0.68%)p99.99( 91.65%)d11.25( 7.67%) 0.0000 -0.0093 0.0776 0.0265 -0.0118 -0.6986 0.0295 0.6538 -0.0000 -0.0000 0.2652 -0.0000 -0.0000 0.0648 0.0469 100. (0.00270) RY*( 2) C 6 s( 0.47%)p99.99( 97.69%)d 3.96( 1.85%) -0.0000 -0.0150 0.0546 0.0382 0.0263 -0.6827 0.0132 -0.7141 -0.0000 -0.0000 -0.0842 -0.0000 -0.0000 0.1066 -0.0031 101. (0.00083) RY*( 3) C 6 s( 0.00%)p 1.00( 74.24%)d 0.35( 25.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.8616 0.0000 0.4831 0.1557 0.0000 0.0000 102. (0.00075) RY*( 4) C 6 s( 0.00%)p 1.00( 20.90%)d 3.78( 79.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.4571 0.0000 0.6049 0.6520 0.0000 0.0000 103. (0.00040) RY*( 5) C 6 s( 98.25%)p 0.01( 1.35%)d 0.00( 0.40%) -0.0000 0.0053 0.9853 0.1082 0.0044 0.1110 -0.0219 -0.0271 0.0000 0.0000 0.0546 0.0000 0.0000 0.0314 0.0023 104. (0.00013) RY*( 6) C 6 s( 2.58%)p 0.58( 1.50%)d37.14( 95.92%) 0.0000 0.0004 0.0015 0.1607 0.0165 -0.0647 0.0173 -0.1012 -0.0000 -0.0000 0.2764 -0.0000 -0.0000 -0.9363 0.0784 105. (0.00007) RY*( 7) C 6 s( 60.15%)p 0.03( 2.09%)d 0.63( 37.76%) 106. (0.00005) RY*( 8) C 6 s( 0.00%)p 1.00( 4.91%)d19.36( 95.09%) 107. (0.00003) RY*( 9) C 6 s( 25.75%)p 0.22( 5.58%)d 2.67( 68.67%) 108. (0.00002) RY*(10) C 6 s( 12.15%)p 0.02( 0.23%)d 7.21( 87.62%) 109. (0.00524) RY*( 1) C 7 s( 0.85%)p99.99( 95.45%)d 4.36( 3.70%) 0.0000 -0.0030 0.0921 -0.0000 -0.0214 0.9644 0.0069 -0.1547 0.0000 0.0000 0.1031 0.0000 0.0000 0.1614 -0.0190 110. (0.00521) RY*( 2) C 7 s( 0.91%)p99.99( 92.63%)d 7.15( 6.47%) -0.0000 0.0139 0.0941 -0.0009 0.0124 0.1395 0.0293 0.9517 0.0000 0.0000 -0.1954 0.0000 0.0000 0.1562 0.0460 111. (0.00349) RY*( 3) C 7 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 0.9615 0.0000 0.0408 0.2716 0.0000 0.0000 112. (0.00138) RY*( 4) C 7 s( 96.29%)p 0.03( 2.55%)d 0.01( 1.17%) 0.0000 0.0006 0.9806 0.0362 -0.0024 -0.1200 -0.0209 -0.1030 0.0000 0.0000 -0.0534 0.0000 0.0000 0.0898 -0.0275 113. (0.00075) RY*( 5) C 7 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 0.0730 0.0000 0.9152 -0.3963 0.0000 0.0000 114. (0.00018) RY*( 6) C 7 s( 0.12%)p29.30( 3.58%)d99.99( 96.30%) 0.0000 -0.0008 0.0340 0.0082 -0.0249 0.1725 0.0078 -0.0732 -0.0000 -0.0000 -0.7321 -0.0000 -0.0000 -0.6528 0.0297 115. (0.00016) RY*( 7) C 7 s( 0.00%)p 1.00( 7.05%)d13.18( 92.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 -0.2648 0.0000 0.4006 0.8769 0.0000 0.0000 116. (0.00008) RY*( 8) C 7 s( 77.54%)p 0.00( 0.02%)d 0.29( 22.45%) 117. (0.00007) RY*( 9) C 7 s( 2.28%)p 2.40( 5.46%)d40.54( 92.27%) 118. (0.00002) RY*(10) C 7 s( 22.04%)p 0.02( 0.41%)d 3.52( 77.55%) 119. (0.00440) RY*( 1) C 8 s( 0.21%)p99.99( 92.19%)d35.38( 7.59%) 0.0000 -0.0105 0.0307 0.0330 0.0285 0.9454 0.0173 -0.1644 0.0000 0.0000 -0.0521 0.0000 0.0000 -0.2659 0.0499 120. (0.00339) RY*( 2) C 8 s( 1.68%)p56.89( 95.66%)d 1.58( 2.65%) -0.0000 0.0086 0.1291 0.0092 0.0063 0.1388 -0.0239 0.9679 0.0000 0.0000 0.1160 0.0000 0.0000 -0.1141 -0.0082 121. (0.00114) RY*( 3) C 8 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 0.9944 0.0000 -0.0955 -0.0454 0.0000 0.0000 122. (0.00077) RY*( 4) C 8 s( 97.35%)p 0.02( 1.87%)d 0.01( 0.77%) -0.0000 0.0018 0.9769 0.1386 -0.0211 -0.0520 -0.0036 -0.1248 0.0000 0.0000 0.0025 0.0000 0.0000 0.0030 -0.0879 123. (0.00073) RY*( 5) C 8 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 0.0315 0.0000 -0.1430 0.9892 0.0000 0.0000 124. (0.00010) RY*( 6) C 8 s( 24.50%)p 0.24( 5.89%)d 2.84( 69.61%) 0.0000 0.0034 -0.0876 0.4871 0.0093 -0.2237 0.0159 -0.0922 -0.0000 -0.0000 0.3635 -0.0000 -0.0000 -0.7499 0.0399 125. (0.00006) RY*( 7) C 8 s( 39.89%)p 0.02( 1.00%)d 1.48( 59.12%) 126. (0.00005) RY*( 8) C 8 s( 0.00%)p 1.00( 1.06%)d92.99( 98.94%) 127. (0.00004) RY*( 9) C 8 s( 6.91%)p 0.29( 2.01%)d13.18( 91.08%) 128. (0.00002) RY*(10) C 8 s( 29.47%)p 0.05( 1.48%)d 2.34( 69.05%) 129. (0.00149) RY*( 1) H 9 s(100.00%) -0.0026 1.0000 130. (0.00507) RY*( 1) C 10 s( 0.01%)p99.99( 95.83%)d99.99( 4.15%) -0.0000 -0.0052 0.0091 -0.0045 0.0121 0.9031 -0.0011 -0.3777 -0.0000 -0.0000 -0.1171 0.0000 -0.0000 -0.1281 0.1069 131. (0.00221) RY*( 2) C 10 s( 0.00%)p 1.00( 94.94%)d 0.05( 5.06%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0020 0.9744 0.0000 0.1916 -0.1179 -0.0000 -0.0000 132. (0.00188) RY*( 3) C 10 s( 2.00%)p44.23( 88.35%)d 4.83( 9.65%) -0.0000 0.0027 0.1394 -0.0234 -0.0061 -0.3686 -0.0079 -0.8646 -0.0000 -0.0000 -0.1402 0.0000 -0.0000 0.2246 0.1625 133. (0.00053) RY*( 4) C 10 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0107 0.0218 0.0000 0.4410 0.8972 -0.0000 -0.0000 134. (0.00044) RY*( 5) C 10 s( 3.32%)p 0.03( 0.10%)d29.07( 96.58%) 0.0000 0.0003 0.1814 -0.0177 -0.0074 -0.0056 0.0058 -0.0291 -0.0000 -0.0000 -0.5973 0.0000 -0.0000 -0.0446 -0.7791 135. (0.00037) RY*( 6) C 10 s( 53.31%)p 0.02( 1.02%)d 0.86( 45.67%) 0.0000 -0.0013 0.7300 0.0134 0.0077 -0.0532 0.0169 -0.0836 -0.0000 -0.0000 0.4030 0.0000 -0.0000 -0.5322 -0.1052 136. (0.00033) RY*( 7) C 10 s( 0.00%)p 1.00( 5.06%)d18.75( 94.94%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0232 -0.2238 -0.0000 0.8767 -0.4252 0.0000 0.0000 137. (0.00015) RY*( 8) C 10 s( 22.44%)p 0.28( 6.26%)d 3.18( 71.30%) 0.0000 -0.0015 0.4725 0.0338 -0.0171 0.2100 -0.0021 0.1351 -0.0000 -0.0000 0.2296 0.0000 -0.0000 0.8038 -0.1191 138. (0.00014) RY*( 9) C 10 s( 19.32%)p 0.43( 8.36%)d 3.74( 72.32%) -0.0000 0.0015 0.4350 0.0627 0.0086 -0.0383 -0.0170 0.2860 -0.0000 -0.0000 -0.6280 0.0000 -0.0000 -0.0320 0.5725 139. (0.00002) RY*(10) C 10 s( 99.60%)p 0.00( 0.20%)d 0.00( 0.20%) 140. (0.00260) RY*( 1) C 11 s( 0.00%)p 1.00( 87.46%)d 0.14( 12.54%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0146 0.9351 0.0000 -0.3448 0.0805 0.0000 -0.0000 141. (0.00236) RY*( 2) C 11 s( 4.27%)p20.21( 86.38%)d 2.19( 9.35%) -0.0000 0.0004 0.2067 0.0030 -0.0021 0.1946 -0.0210 -0.9085 -0.0000 0.0000 0.2793 -0.0000 0.0000 -0.0964 -0.0787 142. (0.00089) RY*( 3) C 11 s( 50.20%)p 0.98( 49.25%)d 0.01( 0.55%) -0.0000 -0.0160 0.7083 -0.0090 -0.0125 0.6335 0.0028 0.3017 0.0000 -0.0000 0.0266 0.0000 -0.0000 0.0594 -0.0351 143. (0.00013) RY*( 4) C 11 s( 46.15%)p 1.15( 53.06%)d 0.02( 0.78%) 0.0000 0.0183 0.6550 0.1793 0.0116 -0.7282 0.0037 -0.0135 -0.0000 0.0000 0.0154 -0.0000 0.0000 0.0765 0.0419 144. (0.00004) RY*( 5) C 11 s( 0.80%)p 6.71( 5.35%)d99.99( 93.85%) 145. (0.00001) RY*( 6) C 11 s( 0.00%)p 1.00( 12.01%)d 7.32( 87.99%) 146. (0.00001) RY*( 7) C 11 s( 0.00%)p 1.00( 0.61%)d99.99( 99.39%) 147. (0.00002) RY*( 8) C 11 s( 0.56%)p 3.42( 1.92%)d99.99( 97.51%) 148. (0.00002) RY*( 9) C 11 s( 1.43%)p 1.70( 2.43%)d67.20( 96.13%) 149. (0.00000) RY*(10) C 11 s( 96.64%)p 0.02( 1.69%)d 0.02( 1.67%) 150. (0.00096) RY*( 1) H 12 s(100.00%) -0.0009 1.0000 151. (0.00096) RY*( 1) H 13 s(100.00%) -0.0009 1.0000 152. (0.00086) RY*( 1) H 14 s(100.00%) -0.0007 1.0000 153. (0.00254) RY*( 1) C 15 s( 0.04%)p99.99( 87.24%)d99.99( 12.72%) -0.0000 0.0003 0.0202 0.0014 0.0127 0.6173 -0.0086 -0.4703 -0.0091 -0.5194 -0.0975 0.1446 -0.0864 0.0593 -0.2930 154. (0.00220) RY*( 2) C 15 s( 3.46%)p24.81( 85.80%)d 3.10( 10.74%) -0.0000 -0.0033 0.1859 -0.0012 -0.0108 -0.6610 -0.0129 -0.5979 0.0007 -0.2516 0.0642 -0.1300 -0.1488 -0.2448 -0.0656 155. (0.00088) RY*( 3) C 15 s( 58.34%)p 0.69( 40.18%)d 0.03( 1.48%) -0.0000 -0.0130 0.7637 -0.0068 0.0055 -0.0625 -0.0020 0.4405 0.0088 -0.4513 -0.0360 0.0605 0.0083 0.0720 0.0678 156. (0.00014) RY*( 4) C 15 s( 36.75%)p 1.59( 58.27%)d 0.14( 4.98%) 0.0000 0.0185 0.5858 0.1549 -0.0013 0.1964 0.0092 -0.4120 -0.0074 0.6117 -0.0360 0.0609 0.0863 0.1743 0.0835 157. (0.00007) RY*( 5) C 15 s( 3.34%)p 3.96( 13.25%)d24.95( 83.41%) 158. (0.00002) RY*( 6) C 15 s( 0.00%)p 1.00( 2.75%)d35.33( 97.25%) 159. (0.00001) RY*( 7) C 15 s( 1.80%)p 0.77( 1.38%)d53.76( 96.82%) 160. (0.00002) RY*( 8) C 15 s( 0.05%)p30.25( 1.51%)d99.99( 98.44%) 161. (0.00001) RY*( 9) C 15 s( 0.17%)p47.20( 8.07%)d99.99( 91.76%) 162. (0.00000) RY*(10) C 15 s( 96.10%)p 0.02( 1.73%)d 0.02( 2.17%) 163. (0.00096) RY*( 1) H 16 s(100.00%) -0.0008 1.0000 164. (0.00080) RY*( 1) H 17 s(100.00%) -0.0007 1.0000 165. (0.00104) RY*( 1) H 18 s(100.00%) -0.0013 1.0000 166. (0.00254) RY*( 1) C 19 s( 0.04%)p99.99( 87.24%)d99.99( 12.72%) -0.0000 0.0003 0.0202 0.0014 0.0127 0.6173 -0.0086 -0.4703 0.0091 0.5194 -0.0975 -0.1446 0.0864 0.0593 -0.2930 167. (0.00220) RY*( 2) C 19 s( 3.46%)p24.81( 85.80%)d 3.10( 10.74%) -0.0000 -0.0033 0.1859 -0.0012 -0.0108 -0.6610 -0.0129 -0.5979 -0.0007 0.2516 0.0642 0.1300 0.1488 -0.2448 -0.0656 168. (0.00088) RY*( 3) C 19 s( 58.34%)p 0.69( 40.18%)d 0.03( 1.48%) -0.0000 -0.0130 0.7637 -0.0068 0.0055 -0.0625 -0.0020 0.4405 -0.0088 0.4513 -0.0360 -0.0605 -0.0083 0.0720 0.0678 169. (0.00014) RY*( 4) C 19 s( 36.75%)p 1.59( 58.27%)d 0.14( 4.98%) 0.0000 0.0185 0.5858 0.1549 -0.0013 0.1964 0.0092 -0.4120 0.0074 -0.6117 -0.0360 -0.0609 -0.0863 0.1743 0.0835 170. (0.00007) RY*( 5) C 19 s( 3.34%)p 3.96( 13.25%)d24.95( 83.41%) 171. (0.00002) RY*( 6) C 19 s( 0.00%)p 1.00( 2.75%)d35.33( 97.25%) 172. (0.00001) RY*( 7) C 19 s( 1.80%)p 0.77( 1.38%)d53.76( 96.82%) 173. (0.00002) RY*( 8) C 19 s( 0.05%)p30.25( 1.51%)d99.99( 98.44%) 174. (0.00001) RY*( 9) C 19 s( 0.17%)p47.20( 8.07%)d99.99( 91.76%) 175. (0.00000) RY*(10) C 19 s( 96.10%)p 0.02( 1.73%)d 0.02( 2.17%) 176. (0.00080) RY*( 1) H 20 s(100.00%) -0.0007 1.0000 177. (0.00096) RY*( 1) H 21 s(100.00%) -0.0008 1.0000 178. (0.00104) RY*( 1) H 22 s(100.00%) -0.0013 1.0000 179. (0.00096) RY*( 1) H 23 s(100.00%) -0.0021 1.0000 180. (0.00123) RY*( 1) H 24 s(100.00%) -0.0022 1.0000 181. (0.00245) RY*( 1) O 25 s( 0.00%)p 1.00( 98.25%)d 0.02( 1.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9912 0.0000 0.1317 0.0123 0.0000 0.0000 182. (0.00161) RY*( 2) O 25 s( 10.20%)p 7.52( 76.67%)d 1.29( 13.13%) 0.0000 0.0121 0.3115 -0.0692 0.0057 0.8088 -0.0056 0.3353 0.0000 0.0000 0.3110 0.0000 0.0000 0.1858 -0.0089 183. (0.00054) RY*( 3) O 25 s( 16.04%)p 5.11( 81.99%)d 0.12( 1.96%) 0.0000 0.0006 0.3904 0.0897 0.0088 -0.4412 -0.0104 0.7906 0.0000 0.0000 -0.1184 0.0000 0.0000 0.0717 0.0221 184. (0.00028) RY*( 4) O 25 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0171 0.0000 -0.2197 0.9753 0.0000 0.0000 185. (0.00020) RY*( 5) O 25 s( 72.50%)p 0.26( 18.66%)d 0.12( 8.84%) -0.0000 -0.0035 0.8260 0.2069 0.0014 -0.0260 0.0050 -0.4312 0.0000 0.0000 -0.0771 0.0000 0.0000 -0.2870 -0.0038 186. (0.00011) RY*( 6) O 25 s( 45.57%)p 0.30( 13.59%)d 0.90( 40.84%) 0.0000 0.0034 -0.2096 0.6417 0.0220 0.3328 0.0095 0.1569 -0.0000 -0.0000 -0.5117 -0.0000 -0.0000 -0.2726 0.2687 187. (0.00003) RY*( 7) O 25 s( 39.24%)p 0.10( 3.93%)d 1.45( 56.83%) 188. (0.00003) RY*( 8) O 25 s( 4.08%)p 1.27( 5.18%)d22.23( 90.74%) 189. (0.00002) RY*( 9) O 25 s( 0.00%)p 1.00( 1.83%)d53.63( 98.17%) 190. (0.00001) RY*(10) O 25 s( 12.40%)p 0.01( 0.17%)d 7.05( 87.43%) 191. (0.00255) RY*( 1) H 26 s(100.00%) -0.0078 1.0000 192. (0.00255) RY*( 1) H 27 s(100.00%) -0.0078 1.0000 193. (0.02961) BD*( 1) C 1 - O 2 ( 67.99%) 0.8246* C 1 s( 21.93%)p 3.55( 77.78%)d 0.01( 0.30%) 0.0001 0.4678 -0.0202 -0.0024 0.6113 0.0550 0.6333 0.0004 -0.0000 0.0000 0.0478 -0.0000 0.0000 -0.0052 -0.0253 ( 32.01%) -0.5658* O 2 s( 25.75%)p 2.88( 74.16%)d 0.00( 0.09%) -0.0001 0.5075 -0.0009 0.0013 -0.5603 0.0159 -0.6535 -0.0180 0.0000 0.0000 0.0190 0.0000 0.0000 0.0155 -0.0173 194. (0.02983) BD*( 1) C 1 - O 25 ( 67.96%) 0.8244* C 1 s( 21.91%)p 3.55( 77.79%)d 0.01( 0.29%) 0.0001 0.4677 -0.0201 -0.0024 -0.7781 -0.0524 0.4117 -0.0167 -0.0000 0.0000 -0.0416 -0.0000 0.0000 0.0240 -0.0253 ( 32.04%) -0.5660* O 25 s( 25.66%)p 2.89( 74.25%)d 0.00( 0.09%) -0.0001 0.5065 -0.0010 0.0013 0.7354 -0.0095 -0.4485 -0.0221 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0238 -0.0173 195. (0.03207) BD*( 1) C 1 - H 26 ( 38.97%) 0.6243* C 1 s( 28.13%)p 2.55( 71.79%)d 0.00( 0.08%) 0.0001 -0.5302 -0.0102 -0.0010 -0.0735 0.0009 0.4615 -0.0060 0.7066 -0.0147 0.0024 0.0035 -0.0220 0.0073 -0.0165 ( 61.03%) -0.7812* H 26 s(100.00%) -1.0000 -0.0078 196. (0.03207) BD*( 1) C 1 - H 27 ( 38.97%) 0.6243* C 1 s( 28.13%)p 2.55( 71.79%)d 0.00( 0.08%) 0.0001 -0.5302 -0.0102 -0.0010 -0.0735 0.0009 0.4615 -0.0060 -0.7066 0.0147 0.0024 -0.0035 0.0220 0.0073 -0.0165 ( 61.03%) -0.7812* H 27 s(100.00%) -1.0000 -0.0078 197. (0.03072) BD*( 1) O 2 - C 3 ( 32.93%) 0.5738* O 2 s( 32.40%)p 2.08( 67.52%)d 0.00( 0.08%) 0.0001 -0.5692 0.0015 -0.0001 0.3512 -0.0076 -0.7428 -0.0108 -0.0000 -0.0000 0.0227 -0.0000 -0.0000 0.0000 0.0155 ( 67.07%) -0.8190* C 3 s( 23.92%)p 3.17( 75.88%)d 0.01( 0.20%) 0.0003 -0.4885 0.0232 0.0069 -0.4899 -0.0548 0.7182 0.0054 -0.0000 -0.0000 0.0324 -0.0000 -0.0000 0.0199 0.0236 198. (0.04146) BD*( 1) C 3 - C 4 ( 50.02%) 0.7073* C 3 s( 34.98%)p 1.86( 64.97%)d 0.00( 0.05%) 0.0001 -0.5913 -0.0133 -0.0016 0.7937 -0.0028 0.1400 -0.0056 0.0000 0.0000 -0.0096 0.0000 0.0000 -0.0166 0.0099 ( 49.98%) -0.7069* C 4 s( 35.09%)p 1.85( 64.86%)d 0.00( 0.05%) 0.0001 -0.5922 -0.0135 -0.0018 -0.7972 0.0035 -0.1143 -0.0037 0.0000 0.0000 -0.0023 0.0000 0.0000 -0.0187 0.0101 199. (0.02398) BD*( 1) C 3 - C 8 ( 49.25%) 0.7018* C 3 s( 40.88%)p 1.45( 59.10%)d 0.00( 0.02%) 0.0003 -0.6394 0.0028 -0.0015 -0.3562 -0.0266 -0.6802 0.0288 -0.0000 -0.0000 -0.0094 -0.0000 -0.0000 0.0095 0.0065 ( 50.75%) -0.7124* C 8 s( 34.78%)p 1.87( 65.18%)d 0.00( 0.05%) -0.0000 -0.5896 0.0133 -0.0021 0.2693 -0.0223 0.7603 0.0267 -0.0000 -0.0000 -0.0126 -0.0000 -0.0000 0.0117 0.0124 200. (0.39832) BD*( 2) C 3 - C 8 ( 50.91%) 0.7135* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0035 0.0000 -0.0062 0.0204 0.0000 0.0000 ( 49.09%) -0.7006* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0051 0.0000 -0.0192 -0.0145 0.0000 0.0000 201. (0.02556) BD*( 1) C 4 - C 5 ( 48.99%) 0.7000* C 4 s( 40.78%)p 1.45( 59.19%)d 0.00( 0.02%) -0.0003 0.6386 -0.0029 0.0008 -0.5511 -0.0167 0.5355 -0.0343 -0.0000 -0.0000 -0.0132 -0.0000 -0.0000 -0.0020 -0.0063 ( 51.01%) -0.7142* C 5 s( 34.57%)p 1.89( 65.38%)d 0.00( 0.05%) 0.0000 0.5879 -0.0104 0.0035 0.4685 -0.0150 -0.6580 -0.0337 -0.0000 -0.0000 -0.0175 -0.0000 -0.0000 -0.0028 -0.0125 202. (0.39916) BD*( 2) C 4 - C 5 ( 50.42%) 0.7101* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0056 0.0000 0.0001 0.0218 0.0000 0.0000 ( 49.58%) -0.7041* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0027 0.0000 0.0238 -0.0081 0.0000 0.0000 203. (0.03158) BD*( 1) C 4 - O 25 ( 67.03%) 0.8187* C 4 s( 23.91%)p 3.17( 75.89%)d 0.01( 0.20%) -0.0003 0.4884 -0.0232 -0.0062 -0.2423 -0.0504 -0.8349 -0.0221 0.0000 0.0000 0.0143 0.0000 0.0000 -0.0351 -0.0235 ( 32.97%) -0.5742* O 25 s( 32.39%)p 2.08( 67.53%)d 0.00( 0.08%) -0.0001 0.5691 -0.0017 0.0002 0.1053 -0.0108 0.8149 0.0083 0.0000 0.0000 0.0187 0.0000 0.0000 -0.0131 -0.0155 204. (0.01601) BD*( 1) C 5 - C 6 ( 49.66%) 0.7047* C 5 s( 37.24%)p 1.68( 62.72%)d 0.00( 0.04%) 0.0002 -0.6101 0.0121 0.0003 -0.2765 0.0257 -0.7412 -0.0273 -0.0000 -0.0000 -0.0141 -0.0000 -0.0000 0.0070 0.0112 ( 50.34%) -0.7095* C 6 s( 36.11%)p 1.77( 63.85%)d 0.00( 0.04%) -0.0001 -0.6007 0.0139 0.0003 0.3113 0.0387 0.7349 0.0048 -0.0000 -0.0000 -0.0087 -0.0000 -0.0000 0.0141 0.0116 205. (0.01650) BD*( 1) C 5 - H 24 ( 37.66%) 0.6136* C 5 s( 28.18%)p 2.55( 71.78%)d 0.00( 0.04%) -0.0002 0.5306 0.0169 -0.0028 -0.8379 0.0197 -0.1237 0.0074 -0.0000 -0.0000 0.0064 -0.0000 -0.0000 0.0150 -0.0110 ( 62.34%) -0.7896* H 24 s(100.00%) 1.0000 0.0022 206. (0.02595) BD*( 1) C 6 - C 7 ( 50.73%) 0.7123* C 6 s( 36.62%)p 1.73( 63.34%)d 0.00( 0.04%) 0.0000 0.6052 -0.0041 0.0037 0.7784 0.0036 0.1646 0.0174 0.0000 0.0000 0.0033 0.0000 0.0000 0.0155 -0.0116 ( 49.27%) -0.7019* C 7 s( 34.56%)p 1.89( 65.40%)d 0.00( 0.04%) -0.0001 0.5878 -0.0071 0.0009 -0.8000 -0.0164 -0.1168 0.0083 0.0000 0.0000 0.0075 0.0000 0.0000 0.0138 -0.0112 207. (0.36656) BD*( 2) C 6 - C 7 ( 49.28%) 0.7020* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0003 -0.0000 -0.0200 0.0086 -0.0000 -0.0000 ( 50.72%) -0.7121* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 -0.0008 -0.0000 0.0173 0.0152 -0.0000 -0.0000 208. (0.01796) BD*( 1) C 6 - H 23 ( 38.30%) 0.6188* C 6 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.04%) 0.0004 -0.5217 -0.0145 0.0027 0.5439 -0.0047 -0.6564 0.0206 -0.0000 -0.0000 0.0171 -0.0000 -0.0000 0.0018 0.0119 ( 61.70%) -0.7855* H 23 s(100.00%) -1.0000 -0.0021 209. (0.02417) BD*( 1) C 7 - C 8 ( 49.84%) 0.7060* C 7 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.04%) 0.0001 -0.5867 0.0103 -0.0015 -0.5211 -0.0213 0.6191 -0.0001 -0.0000 -0.0000 0.0151 -0.0000 -0.0000 0.0065 0.0110 ( 50.16%) -0.7082* C 8 s( 37.64%)p 1.66( 62.33%)d 0.00( 0.04%) 0.0002 -0.6134 0.0076 -0.0020 0.4627 -0.0113 -0.6394 -0.0144 -0.0000 -0.0000 0.0151 -0.0000 -0.0000 0.0003 0.0110 210. (0.03977) BD*( 1) C 7 - C 10 ( 49.68%) 0.7049* C 7 s( 30.99%)p 2.23( 68.99%)d 0.00( 0.02%) -0.0001 -0.5565 -0.0140 0.0020 -0.2953 0.0035 -0.7756 0.0332 -0.0000 -0.0000 -0.0081 -0.0000 -0.0000 0.0088 0.0103 ( 50.32%) -0.7094* C 10 s( 26.05%)p 2.84( 73.90%)d 0.00( 0.05%) -0.0001 -0.5104 -0.0033 0.0002 0.2673 -0.0064 0.8170 -0.0005 0.0000 0.0000 -0.0123 -0.0000 0.0000 0.0157 0.0112 211. (0.01847) BD*( 1) C 8 - H 9 ( 37.68%) 0.6138* C 8 s( 27.57%)p 2.63( 72.39%)d 0.00( 0.04%) 0.0003 -0.5248 -0.0155 0.0036 -0.8438 0.0175 -0.1075 0.0052 -0.0000 -0.0000 -0.0009 -0.0000 -0.0000 -0.0166 0.0112 ( 62.32%) -0.7894* H 9 s(100.00%) -1.0000 -0.0026 212. (0.01778) BD*( 1) C 10 - C 11 ( 48.89%) 0.6992* C 10 s( 25.16%)p 2.97( 74.80%)d 0.00( 0.04%) -0.0000 -0.5016 -0.0009 -0.0001 -0.8643 0.0047 -0.0304 0.0004 -0.0000 -0.0000 -0.0025 0.0000 -0.0000 -0.0179 0.0104 ( 51.11%) -0.7149* C 11 s( 29.26%)p 2.42( 70.70%)d 0.00( 0.04%) -0.0004 -0.5409 0.0039 -0.0028 0.8374 0.0018 0.0755 -0.0028 0.0000 -0.0000 -0.0036 0.0000 -0.0000 -0.0170 0.0105 213. (0.02148) BD*( 1) C 10 - C 15 ( 48.79%) 0.6985* C 10 s( 24.40%)p 3.10( 75.56%)d 0.00( 0.04%) -0.0000 -0.4939 0.0015 -0.0002 0.3007 -0.0052 -0.4067 0.0001 0.7069 0.0052 0.0059 -0.0108 0.0136 0.0017 -0.0103 ( 51.21%) -0.7156* C 15 s( 29.32%)p 2.41( 70.64%)d 0.00( 0.04%) -0.0006 -0.5415 0.0030 -0.0031 -0.2743 -0.0001 0.4005 -0.0007 -0.6861 -0.0011 0.0055 -0.0093 0.0139 0.0023 -0.0101 214. (0.02148) BD*( 1) C 10 - C 19 ( 48.79%) 0.6985* C 10 s( 24.40%)p 3.10( 75.56%)d 0.00( 0.04%) -0.0000 -0.4939 0.0015 -0.0002 0.3007 -0.0052 -0.4067 0.0001 -0.7069 -0.0052 0.0059 0.0108 -0.0136 0.0017 -0.0103 ( 51.21%) -0.7156* C 19 s( 29.32%)p 2.41( 70.64%)d 0.00( 0.04%) -0.0006 -0.5415 0.0030 -0.0031 -0.2743 -0.0001 0.4005 -0.0007 0.6861 0.0011 0.0055 0.0093 -0.0139 0.0023 -0.0101 215. (0.00674) BD*( 1) C 11 - H 12 ( 38.21%) 0.6181* C 11 s( 23.59%)p 3.24( 76.34%)d 0.00( 0.07%) 0.0000 -0.4857 -0.0009 0.0008 -0.3475 -0.0168 0.3778 -0.0085 -0.7068 0.0042 0.0080 -0.0149 0.0148 0.0007 -0.0122 ( 61.79%) -0.7861* H 12 s(100.00%) -1.0000 -0.0009 216. (0.00674) BD*( 1) C 11 - H 13 ( 38.21%) 0.6181* C 11 s( 23.59%)p 3.24( 76.34%)d 0.00( 0.07%) 0.0000 -0.4857 -0.0009 0.0008 -0.3475 -0.0168 0.3778 -0.0085 0.7068 -0.0042 0.0080 0.0149 -0.0148 0.0007 -0.0122 ( 61.79%) -0.7861* H 13 s(100.00%) -1.0000 -0.0009 217. (0.00574) BD*( 1) C 11 - H 14 ( 38.05%) 0.6169* C 11 s( 23.50%)p 3.25( 76.43%)d 0.00( 0.06%) 0.0001 -0.4848 -0.0001 0.0008 -0.2371 -0.0179 -0.8413 0.0090 0.0000 -0.0000 -0.0127 0.0000 -0.0000 0.0181 0.0121 ( 61.95%) -0.7871* H 14 s(100.00%) -1.0000 -0.0007 218. (0.00614) BD*( 1) C 15 - H 16 ( 38.15%) 0.6177* C 15 s( 23.51%)p 3.25( 76.42%)d 0.00( 0.06%) -0.0000 0.4849 0.0004 -0.0008 0.2606 -0.0094 -0.4106 0.0119 -0.7262 -0.0086 -0.0058 -0.0110 0.0173 -0.0026 0.0136 ( 61.85%) -0.7864* H 16 s(100.00%) 1.0000 0.0008 219. (0.00670) BD*( 1) C 15 - H 17 ( 38.39%) 0.6196* C 15 s( 23.75%)p 3.21( 76.18%)d 0.00( 0.06%) -0.0000 0.4874 -0.0006 -0.0007 -0.8715 0.0021 0.0423 0.0084 -0.0113 -0.0163 -0.0027 0.0009 0.0003 0.0218 -0.0129 ( 61.61%) -0.7849* H 17 s(100.00%) 1.0000 0.0007 220. (0.00731) BD*( 1) C 15 - H 18 ( 38.39%) 0.6196* C 15 s( 23.36%)p 3.28( 76.57%)d 0.00( 0.07%) 0.0001 -0.4834 -0.0010 0.0010 -0.3103 0.0096 -0.8175 -0.0019 0.0281 0.0154 -0.0139 0.0008 0.0015 0.0168 0.0130 ( 61.61%) -0.7849* H 18 s(100.00%) -1.0000 -0.0013 221. (0.00670) BD*( 1) C 19 - H 20 ( 38.39%) 0.6196* C 19 s( 23.75%)p 3.21( 76.18%)d 0.00( 0.06%) -0.0000 0.4874 -0.0006 -0.0007 -0.8715 0.0021 0.0423 0.0084 0.0113 0.0163 -0.0027 -0.0009 -0.0003 0.0218 -0.0129 ( 61.61%) -0.7849* H 20 s(100.00%) 1.0000 0.0007 222. (0.00614) BD*( 1) C 19 - H 21 ( 38.15%) 0.6177* C 19 s( 23.51%)p 3.25( 76.42%)d 0.00( 0.06%) 0.0000 -0.4849 -0.0004 0.0008 -0.2606 0.0094 0.4106 -0.0119 -0.7262 -0.0086 0.0058 -0.0110 0.0173 0.0026 -0.0136 ( 61.85%) -0.7864* H 21 s(100.00%) -1.0000 -0.0008 223. (0.00731) BD*( 1) C 19 - H 22 ( 38.39%) 0.6196* C 19 s( 23.36%)p 3.28( 76.57%)d 0.00( 0.07%) 0.0001 -0.4834 -0.0010 0.0010 -0.3103 0.0096 -0.8175 -0.0019 -0.0281 -0.0154 -0.0139 -0.0008 -0.0015 0.0168 0.0130 ( 61.61%) -0.7849* H 22 s(100.00%) -1.0000 -0.0013 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 90.0 45.5 90.0 43.6 2.0 90.0 231.0 5.4 2. BD ( 1) C 1 - O 25 90.0 152.6 90.0 154.6 2.0 90.0 327.0 5.5 3. BD ( 1) C 1 - H 26 144.7 279.0 146.3 279.1 1.7 -- -- -- 4. BD ( 1) C 1 - H 27 35.3 279.0 33.7 279.1 1.7 -- -- -- 5. BD ( 1) O 2 - C 3 90.0 119.9 90.0 114.5 5.4 90.0 307.0 7.1 7. BD ( 1) C 3 - C 8 90.0 68.3 90.0 59.6 8.7 90.0 252.6 4.3 8. BD ( 2) C 3 - C 8 90.0 68.3 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 4 - C 5 90.0 129.2 90.0 138.6 9.4 90.0 303.3 5.9 10. BD ( 2) C 4 - C 5 90.0 129.2 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - O 25 90.0 258.0 90.0 251.1 6.9 90.0 83.4 5.4 12. BD ( 1) C 5 - C 6 90.0 67.9 90.0 71.9 4.1 90.0 244.7 3.2 13. BD ( 1) C 5 - H 24 90.0 189.1 90.0 188.1 1.0 -- -- -- 14. BD ( 1) C 6 - C 7 90.0 10.4 90.0 13.1 2.7 90.0 187.6 2.9 15. BD ( 2) C 6 - C 7 90.0 10.4 0.0 0.0 90.0 0.0 0.0 90.0 17. BD ( 1) C 7 - C 8 90.0 307.6 90.0 311.2 3.6 90.0 124.6 3.0 18. BD ( 1) C 7 - C 10 90.0 70.3 90.0 68.5 1.7 90.0 252.3 2.0 19. BD ( 1) C 8 - H 9 90.0 5.1 90.0 7.1 2.0 -- -- -- 20. BD ( 1) C 10 - C 11 90.0 4.1 90.0 2.0 2.1 -- -- -- 45. LP ( 1) O 2 -- -- 90.0 349.4 -- -- -- -- 46. LP ( 2) O 2 -- -- 0.0 0.0 -- -- -- -- 47. LP ( 1) O 25 -- -- 90.0 208.7 -- -- -- -- 48. LP ( 2) O 25 -- -- 0.0 0.0 -- -- -- -- 200. BD*( 2) C 3 - C 8 90.0 68.3 0.0 0.0 90.0 0.0 0.0 90.0 202. BD*( 2) C 4 - C 5 90.0 129.2 0.0 0.0 90.0 0.0 0.0 90.0 207. BD*( 2) C 6 - C 7 90.0 10.4 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 69. RY*( 1) C 3 2.16 1.76 0.055 1. BD ( 1) C 1 - O 2 / 70. RY*( 2) C 3 0.73 2.25 0.036 1. BD ( 1) C 1 - O 2 /194. BD*( 1) C 1 - O 25 0.76 1.07 0.026 1. BD ( 1) C 1 - O 2 /199. BD*( 1) C 3 - C 8 5.68 1.48 0.082 1. BD ( 1) C 1 - O 2 /201. BD*( 1) C 4 - C 5 0.53 1.48 0.025 2. BD ( 1) C 1 - O 25 / 79. RY*( 1) C 4 2.14 1.75 0.055 2. BD ( 1) C 1 - O 25 / 80. RY*( 2) C 4 0.69 2.27 0.035 2. BD ( 1) C 1 - O 25 /193. BD*( 1) C 1 - O 2 0.77 1.07 0.026 2. BD ( 1) C 1 - O 25 /199. BD*( 1) C 3 - C 8 0.50 1.48 0.024 2. BD ( 1) C 1 - O 25 /201. BD*( 1) C 4 - C 5 5.69 1.47 0.082 3. BD ( 1) C 1 - H 26 / 59. RY*( 1) O 2 0.66 1.59 0.029 3. BD ( 1) C 1 - H 26 /181. RY*( 1) O 25 0.66 1.59 0.029 3. BD ( 1) C 1 - H 26 /197. BD*( 1) O 2 - C 3 1.37 0.93 0.032 3. BD ( 1) C 1 - H 26 /203. BD*( 1) C 4 - O 25 1.37 0.93 0.032 4. BD ( 1) C 1 - H 27 / 59. RY*( 1) O 2 0.66 1.59 0.029 4. BD ( 1) C 1 - H 27 /181. RY*( 1) O 25 0.66 1.59 0.029 4. BD ( 1) C 1 - H 27 /197. BD*( 1) O 2 - C 3 1.37 0.93 0.032 4. BD ( 1) C 1 - H 27 /203. BD*( 1) C 4 - O 25 1.37 0.93 0.032 5. BD ( 1) O 2 - C 3 / 49. RY*( 1) C 1 1.27 1.50 0.039 5. BD ( 1) O 2 - C 3 /194. BD*( 1) C 1 - O 25 1.74 1.15 0.040 5. BD ( 1) O 2 - C 3 /198. BD*( 1) C 3 - C 4 0.72 1.54 0.030 5. BD ( 1) O 2 - C 3 /199. BD*( 1) C 3 - C 8 1.66 1.56 0.046 5. BD ( 1) O 2 - C 3 /201. BD*( 1) C 4 - C 5 2.83 1.56 0.059 5. BD ( 1) O 2 - C 3 /203. BD*( 1) C 4 - O 25 0.80 1.28 0.029 5. BD ( 1) O 2 - C 3 /209. BD*( 1) C 7 - C 8 1.26 1.57 0.040 6. BD ( 1) C 3 - C 4 / 89. RY*( 1) C 5 1.06 2.05 0.042 6. BD ( 1) C 3 - C 4 / 90. RY*( 2) C 5 1.32 1.52 0.040 6. BD ( 1) C 3 - C 4 /119. RY*( 1) C 8 1.26 2.06 0.046 6. BD ( 1) C 3 - C 4 /120. RY*( 2) C 8 1.38 1.78 0.045 6. BD ( 1) C 3 - C 4 /199. BD*( 1) C 3 - C 8 6.04 1.40 0.082 6. BD ( 1) C 3 - C 4 /201. BD*( 1) C 4 - C 5 6.17 1.40 0.083 6. BD ( 1) C 3 - C 4 /205. BD*( 1) C 5 - H 24 3.04 1.18 0.054 6. BD ( 1) C 3 - C 4 /211. BD*( 1) C 8 - H 9 2.77 1.19 0.051 7. BD ( 1) C 3 - C 8 / 60. RY*( 2) O 2 0.52 1.89 0.028 7. BD ( 1) C 3 - C 8 / 80. RY*( 2) C 4 1.25 2.19 0.047 7. BD ( 1) C 3 - C 8 /109. RY*( 1) C 7 2.39 1.87 0.060 7. BD ( 1) C 3 - C 8 /110. RY*( 2) C 7 0.75 2.09 0.036 7. BD ( 1) C 3 - C 8 /193. BD*( 1) C 1 - O 2 1.89 0.99 0.039 7. BD ( 1) C 3 - C 8 /197. BD*( 1) O 2 - C 3 1.55 1.11 0.037 7. BD ( 1) C 3 - C 8 /198. BD*( 1) C 3 - C 4 5.93 1.37 0.081 7. BD ( 1) C 3 - C 8 /203. BD*( 1) C 4 - O 25 2.53 1.11 0.047 7. BD ( 1) C 3 - C 8 /209. BD*( 1) C 7 - C 8 4.84 1.40 0.074 7. BD ( 1) C 3 - C 8 /210. BD*( 1) C 7 - C 10 4.12 1.15 0.062 7. BD ( 1) C 3 - C 8 /211. BD*( 1) C 8 - H 9 1.56 1.18 0.038 8. BD ( 2) C 3 - C 8 / 59. RY*( 1) O 2 0.85 1.30 0.032 8. BD ( 2) C 3 - C 8 / 73. RY*( 5) C 3 0.55 1.86 0.031 8. BD ( 2) C 3 - C 8 / 83. RY*( 5) C 4 1.55 1.25 0.043 8. BD ( 2) C 3 - C 8 /113. RY*( 5) C 7 0.52 2.25 0.033 8. BD ( 2) C 3 - C 8 /202. BD*( 2) C 4 - C 5 22.42 0.32 0.077 8. BD ( 2) C 3 - C 8 /207. BD*( 2) C 6 - C 7 21.39 0.33 0.076 9. BD ( 1) C 4 - C 5 / 70. RY*( 2) C 3 1.43 2.17 0.050 9. BD ( 1) C 4 - C 5 / 99. RY*( 1) C 6 1.26 2.07 0.046 9. BD ( 1) C 4 - C 5 /100. RY*( 2) C 6 1.18 1.58 0.039 9. BD ( 1) C 4 - C 5 /182. RY*( 2) O 25 0.51 1.89 0.028 9. BD ( 1) C 4 - C 5 /194. BD*( 1) C 1 - O 25 1.96 0.99 0.039 9. BD ( 1) C 4 - C 5 /197. BD*( 1) O 2 - C 3 2.51 1.11 0.047 9. BD ( 1) C 4 - C 5 /198. BD*( 1) C 3 - C 4 5.87 1.37 0.080 9. BD ( 1) C 4 - C 5 /203. BD*( 1) C 4 - O 25 1.63 1.12 0.038 9. BD ( 1) C 4 - C 5 /204. BD*( 1) C 5 - C 6 3.89 1.41 0.066 9. BD ( 1) C 4 - C 5 /205. BD*( 1) C 5 - H 24 1.47 1.18 0.037 9. BD ( 1) C 4 - C 5 /208. BD*( 1) C 6 - H 23 2.65 1.19 0.050 10. BD ( 2) C 4 - C 5 / 73. RY*( 5) C 3 1.21 1.86 0.046 10. BD ( 2) C 4 - C 5 / 83. RY*( 5) C 4 0.63 1.25 0.027 10. BD ( 2) C 4 - C 5 /102. RY*( 4) C 6 1.10 1.98 0.045 10. BD ( 2) C 4 - C 5 /181. RY*( 1) O 25 0.88 1.30 0.033 10. BD ( 2) C 4 - C 5 /200. BD*( 2) C 3 - C 8 23.14 0.32 0.078 10. BD ( 2) C 4 - C 5 /207. BD*( 2) C 6 - C 7 20.69 0.33 0.075 11. BD ( 1) C 4 - O 25 / 49. RY*( 1) C 1 1.25 1.50 0.039 11. BD ( 1) C 4 - O 25 /193. BD*( 1) C 1 - O 2 1.75 1.15 0.040 11. BD ( 1) C 4 - O 25 /197. BD*( 1) O 2 - C 3 0.80 1.28 0.029 11. BD ( 1) C 4 - O 25 /198. BD*( 1) C 3 - C 4 0.76 1.54 0.031 11. BD ( 1) C 4 - O 25 /199. BD*( 1) C 3 - C 8 2.79 1.56 0.059 11. BD ( 1) C 4 - O 25 /201. BD*( 1) C 4 - C 5 1.59 1.56 0.045 11. BD ( 1) C 4 - O 25 /204. BD*( 1) C 5 - C 6 1.07 1.57 0.037 12. BD ( 1) C 5 - C 6 / 79. RY*( 1) C 4 2.16 1.65 0.054 12. BD ( 1) C 5 - C 6 /109. RY*( 1) C 7 1.21 1.85 0.043 12. BD ( 1) C 5 - C 6 /110. RY*( 2) C 7 1.54 2.07 0.051 12. BD ( 1) C 5 - C 6 /201. BD*( 1) C 4 - C 5 4.38 1.38 0.069 12. BD ( 1) C 5 - C 6 /203. BD*( 1) C 4 - O 25 7.42 1.09 0.080 12. BD ( 1) C 5 - C 6 /205. BD*( 1) C 5 - H 24 1.74 1.16 0.040 12. BD ( 1) C 5 - C 6 /206. BD*( 1) C 6 - C 7 5.00 1.38 0.074 12. BD ( 1) C 5 - C 6 /208. BD*( 1) C 6 - H 23 1.46 1.17 0.037 12. BD ( 1) C 5 - C 6 /210. BD*( 1) C 7 - C 10 3.88 1.13 0.059 13. BD ( 1) C 5 - H 24 / 79. RY*( 1) C 4 0.61 1.45 0.027 13. BD ( 1) C 5 - H 24 / 82. RY*( 4) C 4 0.58 2.12 0.031 13. BD ( 1) C 5 - H 24 / 99. RY*( 1) C 6 1.18 1.85 0.042 13. BD ( 1) C 5 - H 24 /198. BD*( 1) C 3 - C 4 4.85 1.15 0.067 13. BD ( 1) C 5 - H 24 /201. BD*( 1) C 4 - C 5 1.04 1.17 0.031 13. BD ( 1) C 5 - H 24 /203. BD*( 1) C 4 - O 25 0.54 0.89 0.020 13. BD ( 1) C 5 - H 24 /204. BD*( 1) C 5 - C 6 1.60 1.18 0.039 13. BD ( 1) C 5 - H 24 /206. BD*( 1) C 6 - C 7 4.57 1.17 0.065 14. BD ( 1) C 6 - C 7 / 90. RY*( 2) C 5 2.32 1.49 0.053 14. BD ( 1) C 6 - C 7 /120. RY*( 2) C 8 0.92 1.75 0.036 14. BD ( 1) C 6 - C 7 /130. RY*( 1) C 10 1.71 1.73 0.049 14. BD ( 1) C 6 - C 7 /204. BD*( 1) C 5 - C 6 4.53 1.38 0.071 14. BD ( 1) C 6 - C 7 /205. BD*( 1) C 5 - H 24 2.63 1.15 0.049 14. BD ( 1) C 6 - C 7 /208. BD*( 1) C 6 - H 23 1.66 1.16 0.039 14. BD ( 1) C 6 - C 7 /209. BD*( 1) C 7 - C 8 5.31 1.37 0.076 14. BD ( 1) C 6 - C 7 /210. BD*( 1) C 7 - C 10 3.17 1.12 0.053 14. BD ( 1) C 6 - C 7 /211. BD*( 1) C 8 - H 9 3.34 1.15 0.056 14. BD ( 1) C 6 - C 7 /212. BD*( 1) C 10 - C 11 1.25 1.08 0.033 15. BD ( 2) C 6 - C 7 / 91. RY*( 3) C 5 1.94 0.88 0.040 15. BD ( 2) C 6 - C 7 /121. RY*( 3) C 8 1.63 0.89 0.037 15. BD ( 2) C 6 - C 7 /200. BD*( 2) C 3 - C 8 21.33 0.30 0.073 15. BD ( 2) C 6 - C 7 /202. BD*( 2) C 4 - C 5 22.33 0.30 0.074 15. BD ( 2) C 6 - C 7 /213. BD*( 1) C 10 - C 15 1.62 0.61 0.030 15. BD ( 2) C 6 - C 7 /214. BD*( 1) C 10 - C 19 1.62 0.61 0.030 15. BD ( 2) C 6 - C 7 /220. BD*( 1) C 15 - H 18 0.55 0.67 0.019 15. BD ( 2) C 6 - C 7 /223. BD*( 1) C 19 - H 22 0.55 0.67 0.019 16. BD ( 1) C 6 - H 23 / 89. RY*( 1) C 5 1.12 1.80 0.040 16. BD ( 1) C 6 - H 23 /110. RY*( 2) C 7 1.43 1.86 0.046 16. BD ( 1) C 6 - H 23 /201. BD*( 1) C 4 - C 5 4.60 1.16 0.065 16. BD ( 1) C 6 - H 23 /204. BD*( 1) C 5 - C 6 1.11 1.17 0.032 16. BD ( 1) C 6 - H 23 /206. BD*( 1) C 6 - C 7 1.66 1.16 0.039 16. BD ( 1) C 6 - H 23 /209. BD*( 1) C 7 - C 8 4.60 1.17 0.065 17. BD ( 1) C 7 - C 8 / 69. RY*( 1) C 3 2.49 1.66 0.058 17. BD ( 1) C 7 - C 8 /100. RY*( 2) C 6 0.58 1.55 0.027 17. BD ( 1) C 7 - C 8 /130. RY*( 1) C 10 1.09 1.74 0.039 17. BD ( 1) C 7 - C 8 /197. BD*( 1) O 2 - C 3 6.49 1.09 0.075 17. BD ( 1) C 7 - C 8 /199. BD*( 1) C 3 - C 8 4.98 1.38 0.074 17. BD ( 1) C 7 - C 8 /206. BD*( 1) C 6 - C 7 5.36 1.37 0.077 17. BD ( 1) C 7 - C 8 /208. BD*( 1) C 6 - H 23 3.06 1.16 0.053 17. BD ( 1) C 7 - C 8 /210. BD*( 1) C 7 - C 10 3.10 1.13 0.053 17. BD ( 1) C 7 - C 8 /211. BD*( 1) C 8 - H 9 2.12 1.16 0.044 18. BD ( 1) C 7 - C 10 / 99. RY*( 1) C 6 1.28 1.93 0.045 18. BD ( 1) C 7 - C 10 /119. RY*( 1) C 8 1.13 1.91 0.042 18. BD ( 1) C 7 - C 10 /141. RY*( 2) C 11 0.60 1.56 0.028 18. BD ( 1) C 7 - C 10 /154. RY*( 2) C 15 0.53 1.53 0.026 18. BD ( 1) C 7 - C 10 /167. RY*( 2) C 19 0.53 1.53 0.026 18. BD ( 1) C 7 - C 10 /199. BD*( 1) C 3 - C 8 2.62 1.26 0.051 18. BD ( 1) C 7 - C 10 /204. BD*( 1) C 5 - C 6 2.62 1.26 0.052 18. BD ( 1) C 7 - C 10 /206. BD*( 1) C 6 - C 7 3.02 1.25 0.055 18. BD ( 1) C 7 - C 10 /209. BD*( 1) C 7 - C 8 3.21 1.26 0.057 18. BD ( 1) C 7 - C 10 /212. BD*( 1) C 10 - C 11 0.63 0.96 0.022 18. BD ( 1) C 7 - C 10 /213. BD*( 1) C 10 - C 15 0.76 0.96 0.024 18. BD ( 1) C 7 - C 10 /214. BD*( 1) C 10 - C 19 0.76 0.96 0.024 18. BD ( 1) C 7 - C 10 /217. BD*( 1) C 11 - H 14 1.15 1.02 0.031 18. BD ( 1) C 7 - C 10 /220. BD*( 1) C 15 - H 18 1.57 1.02 0.036 18. BD ( 1) C 7 - C 10 /223. BD*( 1) C 19 - H 22 1.57 1.02 0.036 19. BD ( 1) C 8 - H 9 / 69. RY*( 1) C 3 0.56 1.45 0.026 19. BD ( 1) C 8 - H 9 / 72. RY*( 4) C 3 0.62 2.13 0.033 19. BD ( 1) C 8 - H 9 /110. RY*( 2) C 7 1.69 1.86 0.050 19. BD ( 1) C 8 - H 9 /197. BD*( 1) O 2 - C 3 0.66 0.88 0.022 19. BD ( 1) C 8 - H 9 /198. BD*( 1) C 3 - C 4 5.20 1.14 0.069 19. BD ( 1) C 8 - H 9 /199. BD*( 1) C 3 - C 8 0.95 1.17 0.030 19. BD ( 1) C 8 - H 9 /206. BD*( 1) C 6 - C 7 4.32 1.17 0.063 19. BD ( 1) C 8 - H 9 /209. BD*( 1) C 7 - C 8 2.07 1.17 0.044 20. BD ( 1) C 10 - C 11 /109. RY*( 1) C 7 1.08 1.72 0.039 20. BD ( 1) C 10 - C 11 /154. RY*( 2) C 15 0.55 1.52 0.026 20. BD ( 1) C 10 - C 11 /167. RY*( 2) C 19 0.55 1.52 0.026 20. BD ( 1) C 10 - C 11 /206. BD*( 1) C 6 - C 7 2.36 1.25 0.048 20. BD ( 1) C 10 - C 11 /210. BD*( 1) C 7 - C 10 1.09 1.00 0.030 20. BD ( 1) C 10 - C 11 /213. BD*( 1) C 10 - C 15 0.80 0.95 0.025 20. BD ( 1) C 10 - C 11 /214. BD*( 1) C 10 - C 19 0.80 0.95 0.025 20. BD ( 1) C 10 - C 11 /219. BD*( 1) C 15 - H 17 1.87 1.01 0.039 20. BD ( 1) C 10 - C 11 /221. BD*( 1) C 19 - H 20 1.87 1.01 0.039 21. BD ( 1) C 10 - C 15 /111. RY*( 3) C 7 1.04 1.42 0.034 21. BD ( 1) C 10 - C 15 /140. RY*( 1) C 11 0.72 1.53 0.030 21. BD ( 1) C 10 - C 15 /166. RY*( 1) C 19 0.92 1.53 0.034 21. BD ( 1) C 10 - C 15 /207. BD*( 2) C 6 - C 7 1.60 0.64 0.031 21. BD ( 1) C 10 - C 15 /209. BD*( 1) C 7 - C 8 1.44 1.25 0.038 21. BD ( 1) C 10 - C 15 /210. BD*( 1) C 7 - C 10 1.06 1.00 0.029 21. BD ( 1) C 10 - C 15 /212. BD*( 1) C 10 - C 11 0.76 0.95 0.024 21. BD ( 1) C 10 - C 15 /214. BD*( 1) C 10 - C 19 0.70 0.95 0.023 21. BD ( 1) C 10 - C 15 /215. BD*( 1) C 11 - H 12 1.92 1.01 0.040 21. BD ( 1) C 10 - C 15 /222. BD*( 1) C 19 - H 21 1.79 1.01 0.038 22. BD ( 1) C 10 - C 19 /111. RY*( 3) C 7 1.04 1.42 0.034 22. BD ( 1) C 10 - C 19 /140. RY*( 1) C 11 0.72 1.53 0.030 22. BD ( 1) C 10 - C 19 /153. RY*( 1) C 15 0.92 1.53 0.034 22. BD ( 1) C 10 - C 19 /207. BD*( 2) C 6 - C 7 1.60 0.64 0.031 22. BD ( 1) C 10 - C 19 /209. BD*( 1) C 7 - C 8 1.44 1.25 0.038 22. BD ( 1) C 10 - C 19 /210. BD*( 1) C 7 - C 10 1.06 1.00 0.029 22. BD ( 1) C 10 - C 19 /212. BD*( 1) C 10 - C 11 0.76 0.95 0.024 22. BD ( 1) C 10 - C 19 /213. BD*( 1) C 10 - C 15 0.70 0.95 0.023 22. BD ( 1) C 10 - C 19 /216. BD*( 1) C 11 - H 13 1.92 1.01 0.040 22. BD ( 1) C 10 - C 19 /218. BD*( 1) C 15 - H 16 1.79 1.01 0.038 23. BD ( 1) C 11 - H 12 /213. BD*( 1) C 10 - C 15 2.60 0.86 0.042 24. BD ( 1) C 11 - H 13 /214. BD*( 1) C 10 - C 19 2.60 0.86 0.042 25. BD ( 1) C 11 - H 14 /130. RY*( 1) C 10 0.64 1.51 0.028 25. BD ( 1) C 11 - H 14 /210. BD*( 1) C 7 - C 10 3.27 0.90 0.049 26. BD ( 1) C 15 - H 16 /130. RY*( 1) C 10 0.65 1.51 0.028 26. BD ( 1) C 15 - H 16 /214. BD*( 1) C 10 - C 19 2.83 0.85 0.044 27. BD ( 1) C 15 - H 17 /131. RY*( 2) C 10 0.62 1.41 0.026 27. BD ( 1) C 15 - H 17 /212. BD*( 1) C 10 - C 11 2.54 0.86 0.042 28. BD ( 1) C 15 - H 18 /210. BD*( 1) C 7 - C 10 2.76 0.90 0.045 29. BD ( 1) C 19 - H 20 /131. RY*( 2) C 10 0.62 1.41 0.026 29. BD ( 1) C 19 - H 20 /212. BD*( 1) C 10 - C 11 2.54 0.86 0.042 30. BD ( 1) C 19 - H 21 /130. RY*( 1) C 10 0.65 1.51 0.028 30. BD ( 1) C 19 - H 21 /213. BD*( 1) C 10 - C 15 2.83 0.85 0.044 31. BD ( 1) C 19 - H 22 /210. BD*( 1) C 7 - C 10 2.76 0.90 0.045 32. CR ( 1) C 1 /193. BD*( 1) C 1 - O 2 0.55 10.47 0.068 32. CR ( 1) C 1 /194. BD*( 1) C 1 - O 25 0.55 10.47 0.068 32. CR ( 1) C 1 /197. BD*( 1) O 2 - C 3 0.87 10.59 0.087 32. CR ( 1) C 1 /203. BD*( 1) C 4 - O 25 0.88 10.59 0.087 33. CR ( 1) O 2 / 49. RY*( 1) C 1 1.21 19.58 0.137 33. CR ( 1) O 2 / 69. RY*( 1) C 3 1.20 19.93 0.139 33. CR ( 1) O 2 / 70. RY*( 2) C 3 0.71 20.41 0.107 33. CR ( 1) O 2 /199. BD*( 1) C 3 - C 8 0.78 19.64 0.111 34. CR ( 1) C 3 / 79. RY*( 1) C 4 2.14 11.02 0.137 34. CR ( 1) C 3 /120. RY*( 2) C 8 1.86 11.12 0.128 34. CR ( 1) C 3 /193. BD*( 1) C 1 - O 2 0.82 10.33 0.083 34. CR ( 1) C 3 /197. BD*( 1) O 2 - C 3 1.54 10.46 0.114 34. CR ( 1) C 3 /198. BD*( 1) C 3 - C 4 1.52 10.72 0.115 34. CR ( 1) C 3 /199. BD*( 1) C 3 - C 8 1.08 10.74 0.097 34. CR ( 1) C 3 /201. BD*( 1) C 4 - C 5 1.29 10.74 0.106 34. CR ( 1) C 3 /209. BD*( 1) C 7 - C 8 0.90 10.75 0.088 34. CR ( 1) C 3 /211. BD*( 1) C 8 - H 9 0.74 10.53 0.079 35. CR ( 1) C 4 / 69. RY*( 1) C 3 2.06 11.03 0.135 35. CR ( 1) C 4 / 90. RY*( 2) C 5 1.90 10.86 0.128 35. CR ( 1) C 4 /194. BD*( 1) C 1 - O 25 0.82 10.33 0.083 35. CR ( 1) C 4 /198. BD*( 1) C 3 - C 4 1.55 10.72 0.116 35. CR ( 1) C 4 /199. BD*( 1) C 3 - C 8 1.30 10.74 0.106 35. CR ( 1) C 4 /201. BD*( 1) C 4 - C 5 1.07 10.74 0.096 35. CR ( 1) C 4 /203. BD*( 1) C 4 - O 25 1.55 10.46 0.114 35. CR ( 1) C 4 /204. BD*( 1) C 5 - C 6 0.68 10.75 0.076 35. CR ( 1) C 4 /205. BD*( 1) C 5 - H 24 0.84 10.52 0.084 36. CR ( 1) C 5 / 80. RY*( 2) C 4 0.75 11.47 0.083 36. CR ( 1) C 5 / 82. RY*( 4) C 4 1.12 11.64 0.102 36. CR ( 1) C 5 /100. RY*( 2) C 6 1.75 10.86 0.123 36. CR ( 1) C 5 /103. RY*( 5) C 6 0.60 11.16 0.073 36. CR ( 1) C 5 /198. BD*( 1) C 3 - C 4 1.20 10.66 0.102 36. CR ( 1) C 5 /201. BD*( 1) C 4 - C 5 0.52 10.68 0.067 36. CR ( 1) C 5 /203. BD*( 1) C 4 - O 25 1.87 10.40 0.126 36. CR ( 1) C 5 /204. BD*( 1) C 5 - C 6 0.79 10.69 0.082 36. CR ( 1) C 5 /206. BD*( 1) C 6 - C 7 1.15 10.68 0.100 36. CR ( 1) C 5 /208. BD*( 1) C 6 - H 23 0.71 10.47 0.077 37. CR ( 1) C 6 / 89. RY*( 1) C 5 0.61 11.32 0.074 37. CR ( 1) C 6 / 90. RY*( 2) C 5 1.14 10.79 0.099 37. CR ( 1) C 6 / 92. RY*( 4) C 5 0.58 11.26 0.072 37. CR ( 1) C 6 /109. RY*( 1) C 7 2.45 11.15 0.148 37. CR ( 1) C 6 /201. BD*( 1) C 4 - C 5 0.94 10.67 0.090 37. CR ( 1) C 6 /204. BD*( 1) C 5 - C 6 0.51 10.68 0.066 37. CR ( 1) C 6 /205. BD*( 1) C 5 - H 24 0.81 10.45 0.083 37. CR ( 1) C 6 /206. BD*( 1) C 6 - C 7 0.78 10.68 0.082 37. CR ( 1) C 6 /209. BD*( 1) C 7 - C 8 0.99 10.68 0.092 37. CR ( 1) C 6 /210. BD*( 1) C 7 - C 10 1.15 10.43 0.099 38. CR ( 1) C 7 /100. RY*( 2) C 6 1.32 10.85 0.107 38. CR ( 1) C 7 /119. RY*( 1) C 8 0.65 11.33 0.077 38. CR ( 1) C 7 /120. RY*( 2) C 8 0.70 11.06 0.079 38. CR ( 1) C 7 /122. RY*( 4) C 8 0.54 11.22 0.069 38. CR ( 1) C 7 /132. RY*( 3) C 10 1.54 10.99 0.116 38. CR ( 1) C 7 /199. BD*( 1) C 3 - C 8 0.95 10.68 0.091 38. CR ( 1) C 7 /204. BD*( 1) C 5 - C 6 0.93 10.69 0.089 38. CR ( 1) C 7 /206. BD*( 1) C 6 - C 7 0.80 10.68 0.083 38. CR ( 1) C 7 /208. BD*( 1) C 6 - H 23 0.79 10.47 0.081 38. CR ( 1) C 7 /209. BD*( 1) C 7 - C 8 0.64 10.68 0.074 38. CR ( 1) C 7 /211. BD*( 1) C 8 - H 9 0.88 10.46 0.086 39. CR ( 1) C 8 / 70. RY*( 2) C 3 0.89 11.45 0.090 39. CR ( 1) C 8 / 72. RY*( 4) C 3 0.98 11.65 0.095 39. CR ( 1) C 8 /109. RY*( 1) C 7 1.29 11.15 0.107 39. CR ( 1) C 8 /110. RY*( 2) C 7 1.07 11.37 0.098 39. CR ( 1) C 8 /112. RY*( 4) C 7 0.53 11.15 0.069 39. CR ( 1) C 8 /197. BD*( 1) O 2 - C 3 1.75 10.39 0.121 39. CR ( 1) C 8 /198. BD*( 1) C 3 - C 4 1.25 10.65 0.104 39. CR ( 1) C 8 /206. BD*( 1) C 6 - C 7 0.98 10.68 0.092 39. CR ( 1) C 8 /209. BD*( 1) C 7 - C 8 0.86 10.68 0.086 39. CR ( 1) C 8 /210. BD*( 1) C 7 - C 10 1.19 10.43 0.101 40. CR ( 1) C 10 /110. RY*( 2) C 7 0.78 11.42 0.084 40. CR ( 1) C 10 /142. RY*( 3) C 11 0.79 11.13 0.084 40. CR ( 1) C 10 /155. RY*( 3) C 15 0.72 11.14 0.080 40. CR ( 1) C 10 /168. RY*( 3) C 19 0.72 11.14 0.080 40. CR ( 1) C 10 /206. BD*( 1) C 6 - C 7 0.55 10.72 0.069 40. CR ( 1) C 10 /209. BD*( 1) C 7 - C 8 0.66 10.73 0.076 41. CR ( 1) C 11 /130. RY*( 1) C 10 1.33 11.08 0.109 42. CR ( 1) C 15 /131. RY*( 2) C 10 1.19 10.97 0.102 43. CR ( 1) C 19 /131. RY*( 2) C 10 1.19 10.97 0.102 44. CR ( 1) O 25 / 49. RY*( 1) C 1 1.22 19.58 0.138 44. CR ( 1) O 25 / 79. RY*( 1) C 4 1.18 19.92 0.137 44. CR ( 1) O 25 / 80. RY*( 2) C 4 0.72 20.43 0.109 44. CR ( 1) O 25 /201. BD*( 1) C 4 - C 5 0.76 19.64 0.110 45. LP ( 1) O 2 / 49. RY*( 1) C 1 1.78 1.18 0.041 45. LP ( 1) O 2 / 50. RY*( 2) C 1 1.62 1.77 0.048 45. LP ( 1) O 2 / 69. RY*( 1) C 3 1.72 1.53 0.046 45. LP ( 1) O 2 / 70. RY*( 2) C 3 1.58 2.02 0.051 45. LP ( 1) O 2 /194. BD*( 1) C 1 - O 25 3.75 0.84 0.050 45. LP ( 1) O 2 /198. BD*( 1) C 3 - C 4 4.25 1.22 0.064 46. LP ( 2) O 2 / 51. RY*( 3) C 1 0.52 2.32 0.032 46. LP ( 2) O 2 / 52. RY*( 4) C 1 1.17 2.16 0.046 46. LP ( 2) O 2 / 71. RY*( 3) C 3 2.35 2.29 0.068 46. LP ( 2) O 2 / 74. RY*( 6) C 3 0.59 1.36 0.026 46. LP ( 2) O 2 /195. BD*( 1) C 1 - H 26 4.71 0.73 0.054 46. LP ( 2) O 2 /196. BD*( 1) C 1 - H 27 4.71 0.73 0.054 46. LP ( 2) O 2 /200. BD*( 2) C 3 - C 8 27.42 0.37 0.097 47. LP ( 1) O 25 / 49. RY*( 1) C 1 1.83 1.19 0.042 47. LP ( 1) O 25 / 50. RY*( 2) C 1 1.60 1.77 0.048 47. LP ( 1) O 25 / 79. RY*( 1) C 4 1.60 1.53 0.044 47. LP ( 1) O 25 / 80. RY*( 2) C 4 1.77 2.04 0.054 47. LP ( 1) O 25 /193. BD*( 1) C 1 - O 2 3.73 0.84 0.050 47. LP ( 1) O 25 /198. BD*( 1) C 3 - C 4 4.40 1.22 0.066 48. LP ( 2) O 25 / 51. RY*( 3) C 1 0.54 2.32 0.033 48. LP ( 2) O 25 / 52. RY*( 4) C 1 1.14 2.16 0.046 48. LP ( 2) O 25 / 81. RY*( 3) C 4 2.39 2.29 0.069 48. LP ( 2) O 25 /195. BD*( 1) C 1 - H 26 4.70 0.73 0.054 48. LP ( 2) O 25 /196. BD*( 1) C 1 - H 27 4.70 0.73 0.054 48. LP ( 2) O 25 /202. BD*( 2) C 4 - C 5 27.40 0.37 0.097 200. BD*( 2) C 3 - C 8 / 71. RY*( 3) C 3 0.83 1.91 0.079 200. BD*( 2) C 3 - C 8 / 74. RY*( 6) C 3 1.45 0.99 0.076 200. BD*( 2) C 3 - C 8 / 83. RY*( 5) C 4 0.65 0.93 0.049 200. BD*( 2) C 3 - C 8 /121. RY*( 3) C 8 4.09 0.59 0.098 200. BD*( 2) C 3 - C 8 /207. BD*( 2) C 6 - C 7 398.08 0.01 0.092 202. BD*( 2) C 4 - C 5 / 73. RY*( 5) C 3 0.55 1.55 0.058 202. BD*( 2) C 4 - C 5 / 81. RY*( 3) C 4 0.82 1.92 0.079 202. BD*( 2) C 4 - C 5 / 84. RY*( 6) C 4 0.71 1.60 0.067 202. BD*( 2) C 4 - C 5 / 91. RY*( 3) C 5 3.66 0.58 0.092 202. BD*( 2) C 4 - C 5 / 93. RY*( 5) C 5 0.50 1.94 0.062 202. BD*( 2) C 4 - C 5 /207. BD*( 2) C 6 - C 7 369.96 0.01 0.091 207. BD*( 2) C 6 - C 7 / 91. RY*( 3) C 5 0.60 0.57 0.038 207. BD*( 2) C 6 - C 7 /101. RY*( 3) C 6 2.91 0.92 0.108 207. BD*( 2) C 6 - C 7 /111. RY*( 3) C 7 0.86 0.77 0.053 207. BD*( 2) C 6 - C 7 /115. RY*( 7) C 7 0.63 1.83 0.071 207. BD*( 2) C 6 - C 7 /121. RY*( 3) C 8 0.56 0.58 0.037 207. BD*( 2) C 6 - C 7 /213. BD*( 1) C 10 - C 15 1.72 0.30 0.046 207. BD*( 2) C 6 - C 7 /214. BD*( 1) C 10 - C 19 1.72 0.30 0.046 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C11H14O2) 1. BD ( 1) C 1 - O 2 1.98918 -0.80970 199(v),69(v),194(g),70(v) 201(r) 2. BD ( 1) C 1 - O 25 1.98914 -0.80914 201(v),79(v),193(g),80(v) 199(r) 3. BD ( 1) C 1 - H 26 1.99098 -0.54277 197(v),203(v),59(v),181(v) 4. BD ( 1) C 1 - H 27 1.99098 -0.54277 197(v),203(v),59(v),181(v) 5. BD ( 1) O 2 - C 3 1.98479 -0.89344 201(v),194(v),199(g),49(v) 209(v),203(v),198(g) 6. BD ( 1) C 3 - C 4 1.97191 -0.73463 201(g),199(g),205(v),211(v) 120(v),90(v),119(v),89(v) 7. BD ( 1) C 3 - C 8 1.96791 -0.72968 198(g),209(g),210(v),203(v) 109(v),193(v),211(g),197(g) 80(v),110(v),60(v) 8. BD ( 2) C 3 - C 8 1.68403 -0.25830 202(v),207(v),83(v),59(v) 73(g),113(v) 9. BD ( 1) C 4 - C 5 1.96902 -0.73213 198(g),204(g),208(v),197(v) 194(v),203(g),205(g),70(v) 99(v),100(v),182(v) 10. BD ( 2) C 4 - C 5 1.67884 -0.25908 200(v),207(v),73(v),102(v) 181(v),83(g) 11. BD ( 1) C 4 - O 25 1.98499 -0.89442 199(v),193(v),201(g),49(v) 204(v),197(v),198(g) 12. BD ( 1) C 5 - C 6 1.96773 -0.71059 203(v),206(g),201(g),210(v) 79(v),205(g),110(v),208(g) 109(v) 13. BD ( 1) C 5 - H 24 1.97600 -0.50293 198(v),206(v),204(g),99(v) 201(g),79(v),82(v),203(v) 14. BD ( 1) C 6 - C 7 1.96749 -0.70151 209(g),204(g),211(v),210(g) 205(v),90(v),130(v),208(g) 212(v),120(v) 15. BD ( 2) C 6 - C 7 1.67677 -0.23904 202(v),200(v),91(v),121(v) 213(v),214(v),220(r),223(r) 16. BD ( 1) C 6 - H 23 1.97510 -0.49425 201(v),209(v),206(g),110(v) 89(v),204(g) 17. BD ( 1) C 7 - C 8 1.96346 -0.70611 197(v),206(g),199(g),210(g) 208(v),69(v),211(g),130(v) 100(v) 18. BD ( 1) C 7 - C 10 1.96115 -0.58595 209(g),206(g),204(v),199(v) 220(v),223(v),99(v),217(v) 119(v),213(g),214(g),212(g) 141(v),154(v),167(v) 19. BD ( 1) C 8 - H 9 1.97327 -0.49865 198(v),206(v),209(g),110(v) 199(g),197(v),72(v),69(v) 20. BD ( 1) C 10 - C 11 1.97839 -0.57749 206(v),219(v),221(v),210(g) 109(v),213(g),214(g),154(v) 167(v) 21. BD ( 1) C 10 - C 15 1.97173 -0.57451 215(v),207(v),222(v),209(v) 210(g),111(v),166(v),212(g) 140(v),214(g) 22. BD ( 1) C 10 - C 19 1.97173 -0.57451 216(v),207(v),218(v),209(v) 210(g),111(v),153(v),212(g) 140(v),213(g) 23. BD ( 1) C 11 - H 12 1.99041 -0.48493 213(v) 24. BD ( 1) C 11 - H 13 1.99041 -0.48493 214(v) 25. BD ( 1) C 11 - H 14 1.98944 -0.48134 210(v),130(v) 26. BD ( 1) C 15 - H 16 1.99032 -0.47838 214(v),130(v) 27. BD ( 1) C 15 - H 17 1.99000 -0.48208 212(v),131(v) 28. BD ( 1) C 15 - H 18 1.98941 -0.47958 210(v) 29. BD ( 1) C 19 - H 20 1.99000 -0.48208 212(v),131(v) 30. BD ( 1) C 19 - H 21 1.99032 -0.47838 213(v),130(v) 31. BD ( 1) C 19 - H 22 1.98941 -0.47958 210(v) 32. CR ( 1) C 1 1.99945 -10.20902 203(v),197(v),193(g),194(g) 33. CR ( 1) O 2 1.99976 -18.97428 49(v),69(v),199(v),70(v) 34. CR ( 1) C 3 1.99850 -10.07489 79(v),120(v),197(g),198(g) 201(v),199(g),209(v),193(v) 211(v) 35. CR ( 1) C 4 1.99848 -10.07430 69(v),90(v),198(g),203(g) 199(v),201(g),205(v),194(v) 204(v) 36. CR ( 1) C 5 1.99886 -10.01647 203(v),100(v),198(v),206(v) 82(v),204(g),80(v),208(v) 103(v),201(g) 37. CR ( 1) C 6 1.99892 -10.00756 109(v),210(v),90(v),209(v) 201(v),205(v),206(g),89(v) 92(v),204(g) 38. CR ( 1) C 7 1.99890 -10.01029 132(v),100(v),199(v),204(v) 211(v),206(g),208(v),120(v) 209(g),119(v),122(v) 39. CR ( 1) C 8 1.99882 -10.01033 197(v),109(v),198(v),210(v) 110(v),206(v),72(v),70(v) 209(g),112(v) 40. CR ( 1) C 10 1.99909 -10.05729 142(v),110(v),155(v),168(v) 209(v),206(v) 41. CR ( 1) C 11 1.99940 -10.04377 130(v) 42. CR ( 1) C 15 1.99938 -10.04374 131(v) 43. CR ( 1) C 19 1.99938 -10.04374 131(v) 44. CR ( 1) O 25 1.99976 -18.97394 49(v),79(v),201(v),80(v) 45. LP ( 1) O 2 1.96207 -0.58143 198(v),194(v),49(v),69(v) 50(v),70(v) 46. LP ( 2) O 2 1.86006 -0.31473 200(v),195(v),196(v),71(v) 52(v),74(v),51(v) 47. LP ( 1) O 25 1.96219 -0.58206 198(v),193(v),49(v),80(v) 50(v),79(v) 48. LP ( 2) O 25 1.86001 -0.31461 202(v),195(v),196(v),81(v) 52(v),51(v) 49. RY*( 1) C 1 0.00666 0.60357 50. RY*( 2) C 1 0.00379 1.18960 51. RY*( 3) C 1 0.00185 2.00662 52. RY*( 4) C 1 0.00160 1.84389 53. RY*( 5) C 1 0.00081 1.76016 54. RY*( 6) C 1 0.00043 0.80982 55. RY*( 7) C 1 0.00027 2.12875 56. RY*( 8) C 1 0.00014 2.17541 57. RY*( 9) C 1 0.00001 3.01060 58. RY*( 10) C 1 0.00000 1.99192 59. RY*( 1) O 2 0.00242 1.04242 60. RY*( 2) O 2 0.00160 1.15661 61. RY*( 3) O 2 0.00055 1.52672 62. RY*( 4) O 2 0.00028 1.98838 63. RY*( 5) O 2 0.00019 2.04070 64. RY*( 6) O 2 0.00011 3.25073 65. RY*( 7) O 2 0.00003 2.84853 66. RY*( 8) O 2 0.00003 2.64790 67. RY*( 9) O 2 0.00002 1.93912 68. RY*( 10) O 2 0.00001 2.34225 69. RY*( 1) C 3 0.00612 0.95287 70. RY*( 2) C 3 0.00351 1.44044 71. RY*( 3) C 3 0.00262 1.97211 72. RY*( 4) C 3 0.00189 1.63474 73. RY*( 5) C 3 0.00076 1.60546 74. RY*( 6) C 3 0.00073 1.04642 75. RY*( 7) C 3 0.00036 2.32930 76. RY*( 8) C 3 0.00020 2.03134 77. RY*( 9) C 3 0.00012 3.78545 78. RY*( 10) C 3 0.00002 2.51251 79. RY*( 1) C 4 0.00576 0.94382 80. RY*( 2) C 4 0.00345 1.45741 81. RY*( 3) C 4 0.00264 1.97905 82. RY*( 4) C 4 0.00177 1.61859 83. RY*( 5) C 4 0.00081 0.98754 84. RY*( 6) C 4 0.00069 1.65794 85. RY*( 7) C 4 0.00037 2.28115 86. RY*( 8) C 4 0.00019 2.02052 87. RY*( 9) C 4 0.00011 3.77293 88. RY*( 10) C 4 0.00002 2.50814 89. RY*( 1) C 5 0.00435 1.31066 90. RY*( 2) C 5 0.00384 0.78404 91. RY*( 3) C 5 0.00105 0.64082 92. RY*( 4) C 5 0.00083 1.25562 93. RY*( 5) C 5 0.00074 1.99738 94. RY*( 6) C 5 0.00010 2.53203 95. RY*( 7) C 5 0.00005 1.83694 96. RY*( 8) C 5 0.00005 3.77855 97. RY*( 9) C 5 0.00004 2.45220 98. RY*( 10) C 5 0.00002 2.36831 99. RY*( 1) C 6 0.00491 1.34246 100. RY*( 2) C 6 0.00270 0.84306 101. RY*( 3) C 6 0.00083 0.98710 102. RY*( 4) C 6 0.00075 1.72484 103. RY*( 5) C 6 0.00040 1.14741 104. RY*( 6) C 6 0.00013 2.51665 105. RY*( 7) C 6 0.00007 3.38091 106. RY*( 8) C 6 0.00005 1.80499 107. RY*( 9) C 6 0.00003 2.81189 108. RY*( 10) C 6 0.00002 2.58972 109. RY*( 1) C 7 0.00524 1.14137 110. RY*( 2) C 7 0.00521 1.36091 111. RY*( 3) C 7 0.00349 0.84186 112. RY*( 4) C 7 0.00138 1.14126 113. RY*( 5) C 7 0.00075 1.99198 114. RY*( 6) C 7 0.00018 2.51624 115. RY*( 7) C 7 0.00016 1.90448 116. RY*( 8) C 7 0.00008 3.97173 117. RY*( 9) C 7 0.00007 2.37715 118. RY*( 10) C 7 0.00002 2.71383 119. RY*( 1) C 8 0.00440 1.32217 120. RY*( 2) C 8 0.00339 1.04873 121. RY*( 3) C 8 0.00114 0.64842 122. RY*( 4) C 8 0.00077 1.20607 123. RY*( 5) C 8 0.00073 2.01313 124. RY*( 6) C 8 0.00010 2.76412 125. RY*( 7) C 8 0.00006 3.08642 126. RY*( 8) C 8 0.00005 1.85083 127. RY*( 9) C 8 0.00004 2.66870 128. RY*( 10) C 8 0.00002 2.76450 129. RY*( 1) H 9 0.00149 0.66592 130. RY*( 1) C 10 0.00507 1.03243 131. RY*( 2) C 10 0.00221 0.92299 132. RY*( 3) C 10 0.00188 0.98471 133. RY*( 4) C 10 0.00053 2.02749 134. RY*( 5) C 10 0.00044 2.05723 135. RY*( 6) C 10 0.00037 1.92778 136. RY*( 7) C 10 0.00033 2.12471 137. RY*( 8) C 10 0.00015 2.11570 138. RY*( 9) C 10 0.00014 2.08832 139. RY*( 10) C 10 0.00002 4.40148 140. RY*( 1) C 11 0.00260 0.95601 141. RY*( 2) C 11 0.00236 0.97902 142. RY*( 3) C 11 0.00089 1.07346 143. RY*( 4) C 11 0.00013 1.11965 144. RY*( 5) C 11 0.00004 1.87302 145. RY*( 6) C 11 0.00001 1.85972 146. RY*( 7) C 11 0.00001 1.97885 147. RY*( 8) C 11 0.00002 2.18823 148. RY*( 9) C 11 0.00002 2.13450 149. RY*( 10) C 11 0.00000 3.97038 150. RY*( 1) H 12 0.00096 0.69583 151. RY*( 1) H 13 0.00096 0.69583 152. RY*( 1) H 14 0.00086 0.67990 153. RY*( 1) C 15 0.00254 0.95714 154. RY*( 2) C 15 0.00220 0.94536 155. RY*( 3) C 15 0.00088 1.08128 156. RY*( 4) C 15 0.00014 1.05750 157. RY*( 5) C 15 0.00007 1.90983 158. RY*( 6) C 15 0.00002 1.96354 159. RY*( 7) C 15 0.00001 2.15104 160. RY*( 8) C 15 0.00002 1.93124 161. RY*( 9) C 15 0.00001 2.05077 162. RY*( 10) C 15 0.00000 3.98618 163. RY*( 1) H 16 0.00096 0.67365 164. RY*( 1) H 17 0.00080 0.70303 165. RY*( 1) H 18 0.00104 0.67848 166. RY*( 1) C 19 0.00254 0.95714 167. RY*( 2) C 19 0.00220 0.94536 168. RY*( 3) C 19 0.00088 1.08128 169. RY*( 4) C 19 0.00014 1.05750 170. RY*( 5) C 19 0.00007 1.90983 171. RY*( 6) C 19 0.00002 1.96354 172. RY*( 7) C 19 0.00001 2.15104 173. RY*( 8) C 19 0.00002 1.93124 174. RY*( 9) C 19 0.00001 2.05077 175. RY*( 10) C 19 0.00000 3.98618 176. RY*( 1) H 20 0.00080 0.70303 177. RY*( 1) H 21 0.00096 0.67365 178. RY*( 1) H 22 0.00104 0.67848 179. RY*( 1) H 23 0.00096 0.66143 180. RY*( 1) H 24 0.00123 0.58963 181. RY*( 1) O 25 0.00245 1.04257 182. RY*( 2) O 25 0.00161 1.16032 183. RY*( 3) O 25 0.00054 1.51792 184. RY*( 4) O 25 0.00028 1.98831 185. RY*( 5) O 25 0.00020 2.03611 186. RY*( 6) O 25 0.00011 3.19040 187. RY*( 7) O 25 0.00003 2.92453 188. RY*( 8) O 25 0.00003 2.62697 189. RY*( 9) O 25 0.00002 1.93980 190. RY*( 10) O 25 0.00001 2.32658 191. RY*( 1) H 26 0.00255 0.58844 192. RY*( 1) H 27 0.00255 0.58844 193. BD*( 1) C 1 - O 2 0.02961 0.25842 194. BD*( 1) C 1 - O 25 0.02983 0.25858 195. BD*( 1) C 1 - H 26 0.03207 0.41312 196. BD*( 1) C 1 - H 27 0.03207 0.41312 197. BD*( 1) O 2 - C 3 0.03072 0.38254 198. BD*( 1) C 3 - C 4 0.04146 0.64263 199. BD*( 1) C 3 - C 8 0.02398 0.66962 200. BD*( 2) C 3 - C 8 0.39832 0.05988 202(v),207(v),121(g),74(g) 71(g),83(v) 201. BD*( 1) C 4 - C 5 0.02556 0.66579 202. BD*( 2) C 4 - C 5 0.39916 0.05947 200(v),207(v),91(g),81(g) 84(g),73(v),93(g) 203. BD*( 1) C 4 - O 25 0.03158 0.38394 204. BD*( 1) C 5 - C 6 0.01601 0.67560 205. BD*( 1) C 5 - H 24 0.01650 0.44703 206. BD*( 1) C 6 - C 7 0.02595 0.66752 207. BD*( 2) C 6 - C 7 0.36656 0.07015 200(v),202(v),101(g),213(v) 214(v),111(g),115(g),91(v) 121(v) 208. BD*( 1) C 6 - H 23 0.01796 0.45506 209. BD*( 1) C 7 - C 8 0.02417 0.67198 210. BD*( 1) C 7 - C 10 0.03977 0.42272 211. BD*( 1) C 8 - H 9 0.01847 0.45142 212. BD*( 1) C 10 - C 11 0.01778 0.37588 213. BD*( 1) C 10 - C 15 0.02148 0.37380 214. BD*( 1) C 10 - C 19 0.02148 0.37380 215. BD*( 1) C 11 - H 12 0.00674 0.44012 216. BD*( 1) C 11 - H 13 0.00674 0.44012 217. BD*( 1) C 11 - H 14 0.00574 0.43159 218. BD*( 1) C 15 - H 16 0.00614 0.43495 219. BD*( 1) C 15 - H 17 0.00670 0.43681 220. BD*( 1) C 15 - H 18 0.00731 0.43264 221. BD*( 1) C 19 - H 20 0.00670 0.43681 222. BD*( 1) C 19 - H 21 0.00614 0.43495 223. BD*( 1) C 19 - H 22 0.00731 0.43264 ------------------------------- Total Lewis 94.12736 ( 98.0493%) Valence non-Lewis 1.72001 ( 1.7917%) Rydberg non-Lewis 0.15264 ( 0.1590%) ------------------------------- Total unit 1 96.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C11H14O2\AVANAARTSEN\03-Mar-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C11H14O2\\0,1\C\O,1,1.432158661\C,2,1.358380426,1,105.6305642\C,3, 1.332510517,2,110.7270361,1,0.,0\C,4,1.338049035,3,120.0152851,2,180., 0\C,5,1.343191123,4,118.6780384,3,0.,0\C,6,1.350423078,5,122.5657797,4 ,0.,0\C,3,1.340400643,4,120.9112101,5,0.,0\H,8,1.099718954,3,116.80068 67,4,180.,0\C,7,1.534469585,6,120.1687523,5,180.,0\C,10,1.546050895,7, 113.8860467,6,-180.,0\H,11,1.107284478,10,112.3998342,7,-60.87004049,0 \H,11,1.107284478,10,112.3998342,7,60.87004049,0\H,11,1.114114586,10,1 11.3140909,7,-179.9999991,0\C,10,1.544388596,7,109.5144568,6,-59.63173 887,0\H,15,1.114234411,10,110.9197093,7,-58.53546394,0\H,15,1.11305200 7,10,112.7742065,7,62.19783281,0\H,15,1.114025178,10,111.3777508,7,-17 8.3165985,0\C,10,1.544388596,7,109.5144568,6,59.63173887,0\H,19,1.1130 52007,10,112.7742065,7,-62.19783281,0\H,19,1.114234411,10,110.9197093, 7,58.53546394,0\H,19,1.114025178,10,111.3777508,7,178.3165985,0\H,6,1. 101775666,5,117.094392,4,-180.,0\H,5,1.103124607,4,120.0608447,3,-180. ,0\O,4,1.357397966,3,111.1547397,8,179.9999988,0\H,1,1.113393873,2,110 .1390217,3,119.6857662,0\H,1,1.113393873,2,110.1390217,3,-119.6857662, 0\\Version=ES64L-G16RevB.01\State=1-A'\HF=-578.009929\RMSD=5.752e-09\D ipole=-0.0739161,0.,-0.0038994\Quadrupole=1.8895184,-2.4743097,0.58479 13,0.,3.0098476,0.\PG=CS [SG(C9H4O2),X(C2H10)]\\@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 2 minutes 37.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 37.3 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:40:17 2019.