Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610703/Gau-1742.inp" -scrdir="/scratch/webmo-5066/610703/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1743. 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 12-Apr-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; ------- C11H14O ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 C 4 B10 5 A9 6 D8 0 H 11 B11 4 A10 5 D9 0 H 11 B12 4 A11 5 D10 0 H 11 B13 4 A12 5 D11 0 O 3 B14 4 A13 5 D12 0 C 15 B15 3 A14 4 D13 0 C 16 B16 15 A15 3 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 18 B19 17 A18 16 D17 0 H 17 B20 16 A19 15 D18 0 H 16 B21 17 A20 18 D19 0 H 16 B22 17 A21 18 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.09 B10 1.54 B11 1.09 B12 1.09 B13 1.09 B14 1.5 B15 1.5 B16 1.54 B17 1.309 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 109.47122 A11 109.47122 A12 109.47122 A13 120. A14 120. A15 109.47122 A16 120. A17 120. A18 120. A19 120. A20 109.47122 A21 109.47122 A22 109.47122 A23 109.47122 A24 109.47122 D1 -180. D2 0. D3 0. D4 0. D5 -180. D6 -180. D7 180. D8 -180. D9 -180. D10 -60. D11 60. D12 180. D13 -180. D14 -23.84854 D15 -60. D16 180. D17 0. D18 120. D19 180. D20 60. D21 -180. D22 -60. D23 60. 9 tetrahedral angles replaced. 9 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 1 0 -2.177621 0.000000 4.221750 10 1 0 0.000000 0.000000 5.479000 11 6 0 2.567332 0.000000 4.446750 12 1 0 3.395819 0.000000 3.738435 13 1 0 2.625073 0.889981 5.073407 14 1 0 2.625073 -0.889981 5.073407 15 8 0 2.532691 0.000000 1.502250 16 6 0 2.532691 0.000000 0.002250 17 6 0 1.204734 -0.587043 -0.511083 18 6 0 0.864488 -1.810853 -0.194853 19 1 0 -0.075429 -2.226358 -0.558186 20 1 0 1.521084 -2.414412 0.431804 21 1 0 0.548139 0.016515 -1.137741 22 1 0 2.642813 1.021745 -0.361083 23 1 0 3.362487 -0.606240 -0.361083 24 1 0 -1.027662 0.000000 -0.363333 25 1 0 0.513831 0.889981 -0.363333 26 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 H 4.750285 3.454536 3.939000 3.454536 2.184034 10 H 5.479000 3.939000 3.454536 2.184034 1.090000 11 C 5.134665 3.878194 2.567982 1.540000 2.567982 12 H 5.050494 4.045331 2.623682 2.163046 3.457575 13 H 5.781223 4.490884 3.269104 2.163046 2.855081 14 H 5.781223 4.490884 3.269104 2.163046 2.855081 15 O 2.944704 2.532973 1.500000 2.532973 3.840293 16 C 2.532692 2.962972 2.598076 3.897365 5.065383 17 C 1.434298 2.450091 2.825149 4.228877 5.080041 18 C 2.016060 2.652592 3.066559 4.290080 5.003822 19 H 2.296504 3.060187 3.816925 4.960348 5.425589 20 H 2.886094 3.061238 3.037437 4.054833 4.878778 21 H 1.263005 2.733317 3.458647 4.863078 5.553881 22 H 2.856362 3.412116 3.139937 4.397021 5.530978 23 H 3.435729 3.909983 3.424759 4.604732 5.851251 24 H 1.090000 2.163046 3.457575 4.629883 4.862177 25 H 1.090000 2.163046 2.855081 4.199105 4.862177 26 H 1.090000 2.163046 2.855081 4.199105 4.862177 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 H 2.184034 3.454536 4.355242 2.514500 0.000000 11 C 3.878194 4.389000 5.479000 4.750285 2.767081 12 H 4.629883 4.862177 5.932027 5.594357 3.815908 13 H 4.199105 4.862177 5.932027 4.958150 2.801353 14 H 4.199105 4.862177 5.932027 4.958150 2.801353 15 O 4.349000 3.840293 4.714771 5.439000 4.714771 16 C 5.261872 4.387237 5.009398 6.323861 6.034013 17 C 4.881424 3.731805 4.087291 5.846765 6.138168 18 C 4.761376 3.697256 4.018907 5.660389 6.018234 19 H 4.922686 3.767851 3.808948 5.676590 6.435059 20 H 4.893632 4.090475 4.597452 5.820094 5.798040 21 H 5.133651 3.829764 3.940052 6.012834 6.639427 22 H 5.689907 4.785443 5.344019 6.729257 6.491147 23 H 6.147856 5.321799 5.944605 7.215448 6.766123 24 H 4.045331 2.623682 2.368485 4.727092 5.932027 25 H 4.490884 3.269104 3.510455 5.390637 5.932027 26 H 4.490884 3.269104 3.510455 5.390637 5.932027 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 1.090000 1.779963 0.000000 14 H 1.090000 1.779963 1.779963 0.000000 15 O 2.944704 2.396980 3.681544 3.681544 0.000000 16 C 4.444635 3.834589 5.149489 5.149489 1.500000 17 C 5.175075 4.817041 5.948571 5.770240 2.482257 18 C 5.265296 5.015734 6.176466 5.630473 2.990360 19 H 6.081961 5.955434 6.979909 6.386976 4.000545 20 H 4.800397 4.503091 5.803644 5.008708 2.828178 21 H 5.938346 5.646826 6.607190 6.611637 3.302767 22 H 4.915783 4.291507 5.436117 5.760963 2.127933 23 H 4.910709 4.144236 5.684729 5.491628 2.127933 24 H 6.005072 6.032553 6.610044 6.610044 4.019517 25 H 5.305265 5.091407 5.832280 6.097849 2.889336 26 H 5.305265 5.091407 6.097849 5.832280 2.889336 16 17 18 19 20 16 C 0.000000 17 C 1.540000 0.000000 18 C 2.470008 1.309000 0.000000 19 H 3.474630 2.080479 1.090000 0.000000 20 H 2.652782 2.080479 1.090000 1.887935 0.000000 21 H 2.288733 1.090000 2.080479 2.399000 3.052786 22 H 1.090000 2.163046 3.348684 4.240030 3.700556 23 H 1.090000 2.163046 2.778259 3.805641 2.699800 24 H 3.579073 2.313016 2.624463 2.429277 3.599685 25 H 2.236407 1.637308 2.728709 3.177541 3.544830 26 H 2.236407 0.768732 0.999676 1.473465 1.992659 21 22 23 24 25 21 H 0.000000 22 H 2.449763 0.000000 23 H 2.985227 1.779963 0.000000 24 H 1.755884 3.810033 4.431810 0.000000 25 H 1.167830 2.133056 3.217690 1.779963 0.000000 26 H 1.192736 2.861340 2.862754 1.779963 1.779963 26 26 H 0.000000 Stoichiometry C11H14O Framework group C1[X(C11H14O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.663438 -1.110162 -0.480605 2 6 0 0.154595 -0.887022 -0.267998 3 6 0 -0.359827 0.435933 -0.148159 4 6 0 -1.755506 0.642338 0.048502 5 6 0 -2.636764 -0.474211 0.125324 6 6 0 -2.122342 -1.797166 0.005486 7 6 0 -0.726663 -2.003571 -0.191176 8 1 0 -0.333037 -3.015871 -0.282874 9 1 0 -2.796664 -2.651528 0.064269 10 1 0 -3.704711 -0.316274 0.275806 11 6 0 -2.311638 2.072560 0.178058 12 1 0 -1.494475 2.789079 0.094715 13 1 0 -3.036266 2.253920 -0.615744 14 1 0 -2.797797 2.186980 1.146901 15 8 0 0.568139 1.611661 -0.229053 16 6 0 2.037791 1.394316 -0.436137 17 6 0 2.421948 -0.015135 0.051173 18 6 0 2.225488 -0.351751 1.300802 19 1 0 2.497391 -1.349350 1.645717 20 1 0 1.789992 0.365548 1.996450 21 1 0 2.857444 -0.732434 -0.644475 22 1 0 2.273259 1.488977 -1.496182 23 1 0 2.598367 2.139317 0.128511 24 1 0 1.866629 -2.178890 -0.548682 25 1 0 1.976581 -0.621297 -1.403129 26 1 0 2.215051 -0.688237 0.359516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5321368 0.8556818 0.6043323 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 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 0.5484671660D+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 **** 16 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 **** 17 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 **** 18 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 **** 19 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 **** 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 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 **** 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 **** There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 716.9817747431 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 208 RedAO= T EigKep= 4.30D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -502.021147176 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0056 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17659 -10.27883 -10.25394 -10.24875 -10.24339 Alpha occ. eigenvalues -- -10.20524 -10.20286 -10.19318 -10.19084 -10.19036 Alpha occ. eigenvalues -- -10.17609 -10.11174 -1.14823 -1.01114 -0.84156 Alpha occ. eigenvalues -- -0.78945 -0.75832 -0.75370 -0.71520 -0.67800 Alpha occ. eigenvalues -- -0.63217 -0.59348 -0.55967 -0.54483 -0.51756 Alpha occ. eigenvalues -- -0.49812 -0.48632 -0.45919 -0.44939 -0.43480 Alpha occ. eigenvalues -- -0.41952 -0.41406 -0.40237 -0.38977 -0.37938 Alpha occ. eigenvalues -- -0.36809 -0.35578 -0.34182 -0.32900 -0.30978 Alpha occ. eigenvalues -- -0.29622 -0.23480 -0.21911 -0.10795 Alpha virt. eigenvalues -- -0.00692 0.00405 0.03705 0.06440 0.07326 Alpha virt. eigenvalues -- 0.09833 0.11525 0.12907 0.13523 0.14146 Alpha virt. eigenvalues -- 0.14864 0.16232 0.16699 0.16889 0.17360 Alpha virt. eigenvalues -- 0.18966 0.20213 0.20468 0.22165 0.24170 Alpha virt. eigenvalues -- 0.24684 0.28005 0.30844 0.31318 0.32477 Alpha virt. eigenvalues -- 0.34549 0.35498 0.37787 0.45242 0.46228 Alpha virt. eigenvalues -- 0.48416 0.51419 0.52601 0.53046 0.54275 Alpha virt. eigenvalues -- 0.54813 0.56063 0.57093 0.58737 0.59072 Alpha virt. eigenvalues -- 0.59742 0.60629 0.61451 0.62587 0.63644 Alpha virt. eigenvalues -- 0.65936 0.67937 0.70343 0.70852 0.71163 Alpha virt. eigenvalues -- 0.72266 0.74516 0.75443 0.77572 0.80205 Alpha virt. eigenvalues -- 0.80816 0.81686 0.82201 0.82910 0.84232 Alpha virt. eigenvalues -- 0.87229 0.87375 0.88213 0.89484 0.90287 Alpha virt. eigenvalues -- 0.91108 0.94023 0.94158 0.95977 0.96965 Alpha virt. eigenvalues -- 0.98800 0.99960 1.05572 1.06064 1.09337 Alpha virt. eigenvalues -- 1.11752 1.13502 1.15554 1.17717 1.20766 Alpha virt. eigenvalues -- 1.21470 1.25301 1.27465 1.28543 1.34069 Alpha virt. eigenvalues -- 1.35224 1.37579 1.38484 1.42501 1.45979 Alpha virt. eigenvalues -- 1.46988 1.47855 1.49277 1.53119 1.53533 Alpha virt. eigenvalues -- 1.57048 1.64578 1.69772 1.70731 1.76002 Alpha virt. eigenvalues -- 1.78352 1.79495 1.80760 1.82785 1.84763 Alpha virt. eigenvalues -- 1.85595 1.88622 1.90166 1.92345 1.93186 Alpha virt. eigenvalues -- 1.93778 1.95652 1.98953 2.02208 2.05272 Alpha virt. eigenvalues -- 2.07223 2.08812 2.11168 2.15296 2.15920 Alpha virt. eigenvalues -- 2.17417 2.20506 2.22237 2.23518 2.25297 Alpha virt. eigenvalues -- 2.26966 2.28710 2.31756 2.32801 2.34887 Alpha virt. eigenvalues -- 2.35858 2.38818 2.41013 2.47216 2.51006 Alpha virt. eigenvalues -- 2.53763 2.59137 2.61448 2.63322 2.67019 Alpha virt. eigenvalues -- 2.71093 2.73585 2.76259 2.78410 2.80838 Alpha virt. eigenvalues -- 2.81546 2.84705 2.87641 3.00944 3.11766 Alpha virt. eigenvalues -- 3.32216 3.38379 4.07080 4.08393 4.12739 Alpha virt. eigenvalues -- 4.16896 4.27129 4.31777 4.34765 4.38429 Alpha virt. eigenvalues -- 4.41729 4.49070 4.58014 4.75961 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17659 -10.27883 -10.25394 -10.24875 -10.24339 1 1 C 1S 0.00001 -0.00015 -0.00016 0.04169 0.99211 2 2S 0.00005 -0.00048 -0.00024 0.00270 0.05327 3 2PX 0.00001 -0.00009 -0.00005 -0.00006 0.00136 4 2PY -0.00002 -0.00022 0.00001 -0.00028 0.00092 5 2PZ -0.00002 0.00004 0.00000 -0.00000 0.00074 6 3S -0.00155 0.00247 0.00378 0.00277 -0.02930 7 3PX 0.00082 -0.00037 -0.00209 -0.00092 0.00035 8 3PY 0.00008 0.00270 -0.00020 0.00152 -0.00471 9 3PZ -0.00005 -0.00045 0.00040 -0.00019 -0.00339 10 4XX -0.00002 -0.00001 0.00010 -0.00061 -0.00935 11 4YY 0.00003 -0.00002 0.00002 -0.00081 -0.00900 12 4ZZ 0.00002 -0.00013 -0.00005 -0.00054 -0.00924 13 4XY -0.00001 0.00002 -0.00001 -0.00051 0.00030 14 4XZ 0.00000 -0.00001 -0.00002 -0.00025 0.00018 15 4YZ -0.00001 -0.00000 -0.00002 -0.00034 0.00010 16 2 C 1S 0.00002 0.00004 0.00436 0.00010 0.00263 17 2S 0.00017 0.00023 -0.00048 -0.00003 -0.00017 18 2PX -0.00006 0.00007 0.00032 -0.00013 -0.00019 19 2PY -0.00001 0.00003 -0.00025 -0.00014 -0.00003 20 2PZ 0.00001 0.00002 -0.00002 0.00002 0.00002 21 3S -0.00244 -0.00236 0.01135 -0.00282 0.00513 22 3PX 0.00299 -0.00254 -0.00881 0.00094 0.00676 23 3PY -0.00085 -0.00337 0.00384 0.00198 0.00119 24 3PZ -0.00045 0.00020 0.00123 0.00016 -0.00052 25 4XX -0.00005 0.00001 -0.00023 0.00005 -0.00009 26 4YY -0.00006 -0.00005 -0.00035 0.00003 -0.00012 27 4ZZ 0.00004 0.00004 -0.00024 -0.00003 -0.00018 28 4XY 0.00005 -0.00002 -0.00002 0.00000 0.00004 29 4XZ 0.00001 0.00001 -0.00001 0.00010 0.00002 30 4YZ -0.00001 -0.00001 -0.00000 0.00007 -0.00005 31 3 C 1S -0.00005 -0.00011 0.99304 0.00025 0.00010 32 2S -0.00021 -0.00007 0.04877 0.00007 -0.00002 33 2PX 0.00020 -0.00024 0.00047 -0.00020 -0.00005 34 2PY 0.00031 -0.00004 0.00041 0.00005 0.00004 35 2PZ -0.00001 0.00007 -0.00003 -0.00005 0.00004 36 3S 0.00168 -0.00087 -0.02212 -0.00223 -0.00066 37 3PX -0.00243 0.00524 0.00564 0.00168 -0.00132 38 3PY -0.00400 -0.00142 0.00912 -0.00071 -0.00076 39 3PZ 0.00017 -0.00090 -0.00048 -0.00002 -0.00010 40 4XX 0.00012 -0.00010 -0.00870 -0.00016 -0.00008 41 4YY 0.00026 0.00010 -0.00871 -0.00001 0.00003 42 4ZZ -0.00002 -0.00006 -0.00901 -0.00006 -0.00005 43 4XY 0.00016 -0.00003 0.00018 0.00002 0.00005 44 4XZ -0.00002 -0.00000 -0.00004 0.00005 -0.00001 45 4YZ -0.00001 0.00001 -0.00002 -0.00001 0.00000 46 4 C 1S 0.00001 -0.00005 0.00412 -0.00004 -0.00003 47 2S 0.00011 -0.00026 -0.00048 -0.00017 -0.00011 48 2PX 0.00003 0.00002 -0.00030 0.00001 -0.00006 49 2PY -0.00004 0.00000 0.00022 0.00000 0.00007 50 2PZ -0.00001 -0.00002 0.00004 0.00004 0.00000 51 3S -0.00166 0.00430 0.01068 0.00171 -0.00031 52 3PX -0.00095 0.00312 0.00403 0.00179 0.00040 53 3PY 0.00253 -0.00072 -0.00730 -0.00007 -0.00051 54 3PZ 0.00023 -0.00036 -0.00077 -0.00044 0.00002 55 4XX -0.00004 0.00011 -0.00040 0.00008 0.00002 56 4YY -0.00003 -0.00003 -0.00023 -0.00004 -0.00003 57 4ZZ 0.00003 -0.00008 -0.00026 -0.00006 -0.00006 58 4XY 0.00005 -0.00001 -0.00008 -0.00002 0.00001 59 4XZ 0.00001 -0.00002 0.00002 -0.00003 -0.00000 60 4YZ -0.00001 0.00000 0.00001 0.00001 0.00000 61 5 C 1S -0.00001 0.00002 0.00008 -0.00001 -0.00001 62 2S -0.00005 0.00008 0.00026 -0.00003 -0.00004 63 2PX 0.00004 0.00002 -0.00006 0.00001 -0.00004 64 2PY 0.00002 -0.00003 -0.00008 -0.00003 -0.00000 65 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.00001 66 3S 0.00160 -0.00086 -0.00683 0.00078 0.00012 67 3PX 0.00101 -0.00111 -0.00427 -0.00009 -0.00006 68 3PY -0.00007 0.00106 0.00053 0.00034 0.00000 69 3PZ -0.00014 0.00017 0.00059 0.00007 -0.00001 70 4XX 0.00003 -0.00001 0.00001 -0.00001 -0.00003 71 4YY -0.00000 0.00001 0.00005 0.00002 0.00002 72 4ZZ 0.00000 0.00002 0.00007 -0.00001 -0.00003 73 4XY 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 74 4XZ -0.00000 0.00000 0.00001 0.00001 -0.00000 75 4YZ -0.00000 -0.00000 -0.00000 0.00001 -0.00000 76 6 C 1S 0.00001 -0.00002 -0.00012 0.00001 -0.00002 77 2S 0.00006 -0.00009 -0.00034 0.00003 -0.00007 78 2PX -0.00001 0.00001 -0.00000 -0.00003 -0.00007 79 2PY 0.00000 0.00001 -0.00001 0.00004 -0.00001 80 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.00002 81 3S -0.00143 0.00161 0.00620 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0.00868 160 4XY 0.01280 161 4XZ 0.01218 162 4YZ 0.00588 163 17 C 1S 1.99222 164 2S 0.70243 165 2PX 0.82948 166 2PY 0.75908 167 2PZ 0.80501 168 3S 0.42149 169 3PX 0.30535 170 3PY -0.05568 171 3PZ 0.12491 172 4XX -0.02156 173 4YY 0.03314 174 4ZZ 0.01049 175 4XY 0.02240 176 4XZ 0.02855 177 4YZ 0.03164 178 18 C 1S 1.99142 179 2S 0.64798 180 2PX 0.86840 181 2PY 0.73921 182 2PZ 0.68167 183 3S 0.52671 184 3PX 0.65466 185 3PY 0.28457 186 3PZ 0.16889 187 4XX -0.02103 188 4YY 0.01617 189 4ZZ 0.01194 190 4XY 0.00288 191 4XZ 0.00929 192 4YZ 0.00572 193 19 H 1S 0.51987 194 2S 0.34152 195 20 H 1S 0.50717 196 2S 0.34927 197 21 H 1S 0.53101 198 2S 0.36477 199 22 H 1S 0.53325 200 2S 0.29395 201 23 H 1S 0.52965 202 2S 0.27816 203 24 H 1S 0.51680 204 2S 0.24832 205 25 H 1S 0.53466 206 2S 0.35130 207 26 H 1S 0.63633 208 2S 0.27800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.623965 0.199036 -0.038741 0.007499 0.000556 0.005984 2 C 0.199036 4.884229 0.424251 -0.038041 -0.040642 -0.007749 3 C -0.038741 0.424251 4.774610 0.514233 -0.015924 -0.045562 4 C 0.007499 -0.038041 0.514233 4.788097 0.520748 -0.010829 5 C 0.000556 -0.040642 -0.015924 0.520748 4.979070 0.514313 6 C 0.005984 -0.007749 -0.045562 -0.010829 0.514313 4.893878 7 C -0.048238 0.500007 -0.017542 -0.041142 -0.036540 0.509817 8 H -0.011598 -0.044477 0.004146 0.000429 0.003977 -0.039968 9 H -0.000180 0.003049 0.001118 0.002969 -0.037673 0.352295 10 H 0.000005 0.000268 0.004347 -0.046465 0.361926 -0.041805 11 C -0.000220 0.007987 -0.037149 0.328029 -0.069494 0.005421 12 H 0.000018 0.000410 -0.006454 -0.028563 0.003164 -0.000130 13 H 0.000004 -0.000189 0.000185 -0.027939 -0.001890 -0.000028 14 H 0.000003 -0.000158 0.000369 -0.027691 -0.002169 -0.000025 15 O -0.026592 -0.041338 0.216143 -0.045470 0.002775 -0.000139 16 C 0.030285 -0.029838 -0.019271 0.002535 -0.000042 -0.000004 17 C 0.270714 -0.010328 -0.014049 -0.000719 -0.000058 -0.000229 18 C -0.537347 0.090044 -0.024703 -0.001623 0.000087 -0.000089 19 H -0.000247 -0.006554 0.000629 0.000013 -0.000004 -0.000004 20 H 0.018041 -0.000938 -0.000099 -0.000183 0.000008 0.000016 21 H -0.564229 0.047667 -0.000057 0.000013 -0.000000 0.000030 22 H -0.020516 0.003860 -0.001226 -0.000136 0.000001 -0.000002 23 H 0.010959 -0.000680 0.001526 0.000012 0.000002 0.000000 24 H 0.419817 -0.045565 0.003660 -0.000048 -0.000010 0.000040 25 H 0.114754 -0.014496 -0.006006 -0.000146 -0.000014 -0.000127 26 H -0.084668 -0.050603 0.004733 0.000635 0.000099 0.000155 7 8 9 10 11 12 1 C -0.048238 -0.011598 -0.000180 0.000005 -0.000220 0.000018 2 C 0.500007 -0.044477 0.003049 0.000268 0.007987 0.000410 3 C -0.017542 0.004146 0.001118 0.004347 -0.037149 -0.006454 4 C -0.041142 0.000429 0.002969 -0.046465 0.328029 -0.028563 5 C -0.036540 0.003977 -0.037673 0.361926 -0.069494 0.003164 6 C 0.509817 -0.039968 0.352295 -0.041805 0.005421 -0.000130 7 C 5.029178 0.352489 -0.037917 0.004387 0.000436 -0.000031 8 H 0.352489 0.610771 -0.003707 -0.000170 0.000008 0.000000 9 H -0.037917 -0.003707 0.597549 -0.004143 -0.000150 0.000002 10 H 0.004387 -0.000170 -0.004143 0.595435 -0.007262 0.000043 11 C 0.000436 0.000008 -0.000150 -0.007262 5.206451 0.368496 12 H -0.000031 0.000000 0.000002 0.000043 0.368496 0.517923 13 H 0.000023 0.000000 -0.000000 0.001918 0.364866 -0.025013 14 H 0.000011 -0.000000 -0.000001 0.001902 0.365694 -0.025048 15 O 0.003485 -0.000031 0.000001 -0.000022 -0.010408 0.012944 16 C 0.000638 -0.000001 0.000000 0.000001 0.000204 -0.000274 17 C 0.007254 0.000276 0.000004 -0.000000 0.000048 0.000043 18 C -0.005627 -0.000835 -0.000007 -0.000000 -0.000007 -0.000016 19 H 0.000477 0.000088 0.000001 -0.000000 0.000000 0.000000 20 H -0.000112 -0.000005 0.000000 -0.000000 0.000005 -0.000001 21 H -0.001869 -0.000400 -0.000001 -0.000000 -0.000001 -0.000002 22 H -0.000008 -0.000000 -0.000000 -0.000000 -0.000005 0.000010 23 H 0.000011 0.000000 0.000000 -0.000000 -0.000003 0.000003 24 H -0.002731 0.008891 0.000004 -0.000000 0.000002 0.000000 25 H 0.000535 -0.000296 -0.000000 -0.000000 0.000002 -0.000004 26 H -0.007291 0.000392 -0.000003 0.000000 -0.000006 0.000003 13 14 15 16 17 18 1 C 0.000004 0.000003 -0.026592 0.030285 0.270714 -0.537347 2 C -0.000189 -0.000158 -0.041338 -0.029838 -0.010328 0.090044 3 C 0.000185 0.000369 0.216143 -0.019271 -0.014049 -0.024703 4 C -0.027939 -0.027691 -0.045470 0.002535 -0.000719 -0.001623 5 C -0.001890 -0.002169 0.002775 -0.000042 -0.000058 0.000087 6 C -0.000028 -0.000025 -0.000139 -0.000004 -0.000229 -0.000089 7 C 0.000023 0.000011 0.003485 0.000638 0.007254 -0.005627 8 H 0.000000 -0.000000 -0.000031 -0.000001 0.000276 -0.000835 9 H -0.000000 -0.000001 0.000001 0.000000 0.000004 -0.000007 10 H 0.001918 0.001902 -0.000022 0.000001 -0.000000 -0.000000 11 C 0.364866 0.365694 -0.010408 0.000204 0.000048 -0.000007 12 H -0.025013 -0.025048 0.012944 -0.000274 0.000043 -0.000016 13 H 0.558420 -0.030673 0.000275 0.000001 0.000000 -0.000001 14 H -0.030673 0.555238 0.000189 -0.000006 -0.000002 0.000008 15 O 0.000275 0.000189 8.324945 0.226244 -0.040272 0.008819 16 C 0.000001 -0.000006 0.226244 4.924511 0.363348 -0.080067 17 C 0.000000 -0.000002 -0.040272 0.363348 5.493792 0.130609 18 C -0.000001 0.000008 0.008819 -0.080067 0.130609 6.364557 19 H 0.000000 -0.000000 -0.000032 0.003798 -0.098853 0.290974 20 H 0.000000 0.000000 0.004441 -0.006974 0.012579 0.393827 21 H -0.000000 0.000000 0.005793 -0.051834 0.300709 0.149861 22 H -0.000000 0.000000 -0.029998 0.346677 -0.026417 0.008340 23 H 0.000000 -0.000001 -0.035145 0.368537 -0.023058 -0.009619 24 H 0.000000 -0.000000 -0.000255 0.004793 -0.031375 -0.048608 25 H -0.000001 0.000000 0.003565 -0.052923 -0.128793 0.123560 26 H 0.000001 -0.000002 -0.004724 0.016527 -0.216283 -0.263649 19 20 21 22 23 24 1 C -0.000247 0.018041 -0.564229 -0.020516 0.010959 0.419817 2 C -0.006554 -0.000938 0.047667 0.003860 -0.000680 -0.045565 3 C 0.000629 -0.000099 -0.000057 -0.001226 0.001526 0.003660 4 C 0.000013 -0.000183 0.000013 -0.000136 0.000012 -0.000048 5 C -0.000004 0.000008 -0.000000 0.000001 0.000002 -0.000010 6 C -0.000004 0.000016 0.000030 -0.000002 0.000000 0.000040 7 C 0.000477 -0.000112 -0.001869 -0.000008 0.000011 -0.002731 8 H 0.000088 -0.000005 -0.000400 -0.000000 0.000000 0.008891 9 H 0.000001 0.000000 -0.000001 -0.000000 0.000000 0.000004 10 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000000 0.000005 -0.000001 -0.000005 -0.000003 0.000002 12 H 0.000000 -0.000001 -0.000002 0.000010 0.000003 0.000000 13 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H -0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000000 15 O -0.000032 0.004441 0.005793 -0.029998 -0.035145 -0.000255 16 C 0.003798 -0.006974 -0.051834 0.346677 0.368537 0.004793 17 C -0.098853 0.012579 0.300709 -0.026417 -0.023058 -0.031375 18 C 0.290974 0.393827 0.149861 0.008340 -0.009619 -0.048608 19 H 0.551132 -0.022386 -0.021953 -0.000231 0.000207 0.005385 20 H -0.022386 0.536680 0.001955 0.000612 0.000542 -0.000261 21 H -0.021953 0.001955 1.119368 0.004813 -0.006280 -0.080815 22 H -0.000231 0.000612 0.004813 0.578029 -0.046128 -0.000262 23 H 0.000207 0.000542 -0.006280 -0.046128 0.542857 -0.000010 24 H 0.005385 -0.000261 -0.080815 -0.000262 -0.000010 0.528779 25 H -0.001282 -0.001433 0.172646 0.016369 -0.002251 -0.049831 26 H 0.160232 -0.079882 -0.179633 -0.006584 0.006328 0.053515 25 26 1 C 0.114754 -0.084668 2 C -0.014496 -0.050603 3 C -0.006006 0.004733 4 C -0.000146 0.000635 5 C -0.000014 0.000099 6 C -0.000127 0.000155 7 C 0.000535 -0.007291 8 H -0.000296 0.000392 9 H -0.000000 -0.000003 10 H -0.000000 0.000000 11 C 0.000002 -0.000006 12 H -0.000004 0.000003 13 H -0.000001 0.000001 14 H 0.000000 -0.000002 15 O 0.003565 -0.004724 16 C -0.052923 0.016527 17 C -0.128793 -0.216283 18 C 0.123560 -0.263649 19 H -0.001282 0.160232 20 H -0.001433 -0.079882 21 H 0.172646 -0.179633 22 H 0.016369 -0.006584 23 H -0.002251 0.006328 24 H -0.049831 0.053515 25 H 0.849639 -0.137506 26 H -0.137506 1.702540 Mulliken charges: 1 1 C -0.369064 2 C 0.170788 3 C 0.276834 4 C 0.103784 5 C -0.182266 6 C -0.135260 7 C -0.209699 8 H 0.120019 9 H 0.126791 10 H 0.129636 11 C -0.522944 12 H 0.182475 13 H 0.160042 14 H 0.162364 15 O -0.575193 16 C -0.046864 17 C 0.011059 18 C -0.588486 19 H 0.138608 20 H 0.143566 21 H 0.104218 22 H 0.172803 23 H 0.192192 24 H 0.234884 25 H 0.114040 26 H 0.085673 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020140 2 C 0.170788 3 C 0.276834 4 C 0.103784 5 C -0.052630 6 C -0.008469 7 C -0.089681 11 C -0.018063 15 O -0.575193 16 C 0.318131 17 C 0.200950 18 C -0.306312 Electronic spatial extent (au): = 1984.2669 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2228 Y= -0.8303 Z= -1.8207 Tot= 2.0134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6050 YY= -66.1387 ZZ= -77.5548 XY= -0.3229 XZ= -6.1851 YZ= 0.7554 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4945 YY= 4.9608 ZZ= -6.4553 XY= -0.3229 XZ= -6.1851 YZ= 0.7554 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.2325 YYY= -7.0443 ZZZ= -3.9209 XYY= 11.0259 XXY= 6.7573 XXZ= -12.4708 XZZ= -3.5039 YZZ= 8.7669 YYZ= -1.3808 XYZ= -0.3877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1672.7196 YYYY= -824.5528 ZZZZ= -222.2825 XXXY= 24.6598 XXXZ= -52.4977 YYYX= 13.1241 YYYZ= 3.2551 ZZZX= -17.0390 ZZZY= -4.1283 XXYY= -366.1157 XXZZ= -341.0052 YYZZ= -184.0824 XXYZ= -6.1586 YYXZ= -3.3259 ZZXY= -1.3138 N-N= 7.169817747431D+02 E-N=-2.598564670021D+03 KE= 4.992502018202D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176591 29.028109 2 O -10.278831 15.889041 3 O -10.253939 15.888770 4 O -10.248749 15.861194 5 O -10.243389 15.875501 6 O -10.205241 15.883738 7 O -10.202859 15.884069 8 O -10.193184 15.881824 9 O -10.190837 15.878798 10 O -10.190362 15.887604 11 O -10.176090 15.882251 12 O -10.111741 15.868211 13 O -1.148231 1.529421 14 O -1.011136 2.477872 15 O -0.841556 1.508685 16 O -0.789450 1.430897 17 O -0.758323 1.462426 18 O -0.753698 1.541076 19 O -0.715201 1.639375 20 O -0.677997 1.460919 21 O -0.632166 1.446259 22 O -0.593480 1.349685 23 O -0.559665 1.373953 24 O -0.544829 1.363766 25 O -0.517560 1.276223 26 O -0.498118 1.447726 27 O -0.486321 1.163913 28 O -0.459188 1.250089 29 O -0.449390 1.340002 30 O -0.434803 1.459885 31 O -0.419524 1.143033 32 O -0.414063 1.246486 33 O -0.402365 1.276895 34 O -0.389773 1.262599 35 O -0.379383 1.151661 36 O -0.368085 1.417374 37 O -0.355781 1.521779 38 O -0.341816 1.331733 39 O -0.329000 1.750882 40 O -0.309777 1.627005 41 O -0.296215 1.639486 42 O -0.234795 1.183421 43 O -0.219107 1.534955 44 O -0.107951 1.306509 45 V -0.006924 1.409884 46 V 0.004052 1.453737 47 V 0.037048 1.794837 48 V 0.064396 1.324520 49 V 0.073256 1.140650 50 V 0.098334 1.433140 51 V 0.115246 1.208142 52 V 0.129067 1.566811 53 V 0.135233 1.182103 54 V 0.141458 1.233003 55 V 0.148638 1.349578 56 V 0.162319 1.326565 57 V 0.166992 1.288683 58 V 0.168893 1.179488 59 V 0.173603 1.283914 60 V 0.189659 1.448983 61 V 0.202125 1.385500 62 V 0.204679 1.321492 63 V 0.221648 1.729306 64 V 0.241697 1.779865 65 V 0.246843 1.366276 66 V 0.280054 1.833179 67 V 0.308436 1.330078 68 V 0.313179 1.701061 69 V 0.324768 1.831695 70 V 0.345487 1.770194 71 V 0.354980 1.865233 72 V 0.377868 1.287314 73 V 0.452420 1.748062 74 V 0.462279 1.780980 75 V 0.484161 2.097511 76 V 0.514192 2.184619 77 V 0.526006 2.193370 78 V 0.530456 2.041462 79 V 0.542751 2.054545 80 V 0.548129 1.985499 81 V 0.560631 2.098309 82 V 0.570933 1.862290 83 V 0.587374 2.235346 84 V 0.590720 2.096793 85 V 0.597424 2.417168 86 V 0.606293 2.104769 87 V 0.614514 2.052093 88 V 0.625873 2.212822 89 V 0.636436 2.129603 90 V 0.659360 2.013144 91 V 0.679372 2.216915 92 V 0.703431 2.188837 93 V 0.708519 2.194891 94 V 0.711629 2.313158 95 V 0.722656 2.342752 96 V 0.745165 2.341597 97 V 0.754427 2.500401 98 V 0.775715 2.527319 99 V 0.802049 2.537866 100 V 0.808164 2.419684 101 V 0.816864 2.596297 102 V 0.822011 2.537966 103 V 0.829097 2.785056 104 V 0.842324 2.591726 105 V 0.872294 2.867047 106 V 0.873747 2.615288 107 V 0.882129 2.414896 108 V 0.894835 2.538483 109 V 0.902875 2.543949 110 V 0.911081 2.556320 111 V 0.940234 2.608003 112 V 0.941577 2.546898 113 V 0.959772 2.584289 114 V 0.969649 2.617892 115 V 0.988003 2.579391 116 V 0.999598 2.522741 117 V 1.055716 2.354704 118 V 1.060638 2.489467 119 V 1.093371 2.280005 120 V 1.117524 2.641077 121 V 1.135025 2.419902 122 V 1.155545 2.700793 123 V 1.177168 2.343318 124 V 1.207657 2.889804 125 V 1.214699 2.471186 126 V 1.253006 2.857027 127 V 1.274655 2.443255 128 V 1.285433 2.738574 129 V 1.340688 2.566515 130 V 1.352238 2.464215 131 V 1.375794 2.671004 132 V 1.384845 2.544059 133 V 1.425011 2.590926 134 V 1.459792 2.674957 135 V 1.469878 2.672500 136 V 1.478547 2.707365 137 V 1.492766 2.676473 138 V 1.531194 2.819110 139 V 1.535327 2.768806 140 V 1.570482 3.004729 141 V 1.645780 2.936579 142 V 1.697720 3.091203 143 V 1.707307 3.232622 144 V 1.760023 3.039924 145 V 1.783522 3.182377 146 V 1.794952 3.027480 147 V 1.807599 3.179988 148 V 1.827849 3.046900 149 V 1.847627 3.256760 150 V 1.855946 3.321151 151 V 1.886219 3.225187 152 V 1.901659 3.275056 153 V 1.923449 3.352973 154 V 1.931863 3.250061 155 V 1.937779 3.441664 156 V 1.956517 3.372124 157 V 1.989527 3.545615 158 V 2.022076 3.282070 159 V 2.052716 3.563574 160 V 2.072229 3.486238 161 V 2.088122 3.573523 162 V 2.111679 3.517529 163 V 2.152965 3.505403 164 V 2.159197 3.466878 165 V 2.174175 3.556875 166 V 2.205059 3.552060 167 V 2.222366 3.508749 168 V 2.235175 3.711280 169 V 2.252965 3.620017 170 V 2.269657 3.688856 171 V 2.287100 3.635031 172 V 2.317556 3.633836 173 V 2.328013 3.675465 174 V 2.348874 3.723341 175 V 2.358579 3.789536 176 V 2.388178 3.869504 177 V 2.410127 3.773537 178 V 2.472155 3.765595 179 V 2.510058 4.043875 180 V 2.537632 4.121653 181 V 2.591366 4.125583 182 V 2.614478 3.930066 183 V 2.633218 4.268060 184 V 2.670188 4.312135 185 V 2.710934 4.393141 186 V 2.735849 4.437840 187 V 2.762588 4.596679 188 V 2.784098 4.528785 189 V 2.808382 4.513145 190 V 2.815456 4.493657 191 V 2.847053 4.542900 192 V 2.876409 4.745378 193 V 3.009437 4.717715 194 V 3.117656 4.945522 195 V 3.322163 5.505487 196 V 3.383794 5.482675 197 V 4.070804 10.163511 198 V 4.083935 10.545918 199 V 4.127394 10.218708 200 V 4.168963 10.209565 201 V 4.271288 10.235556 202 V 4.317768 10.389546 203 V 4.347654 10.442325 204 V 4.384290 10.328041 205 V 4.417287 10.599724 206 V 4.490704 10.447440 207 V 4.580142 10.678026 208 V 4.759615 10.581763 Total kinetic energy from orbitals= 4.992502018202D+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: C11H14O Storage needed: 132054 in NPA, 174371 in NBO ( 104853960 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99906 -10.09936 2 C 1 S Val( 2S) 1.02404 -0.26472 3 C 1 S Ryd( 3S) 0.00252 1.61035 4 C 1 S Ryd( 4S) 0.00016 4.31351 5 C 1 px Val( 2p) 1.04952 -0.13947 6 C 1 px Ryd( 3p) 0.00220 0.75842 7 C 1 py Val( 2p) 1.22707 -0.15394 8 C 1 py Ryd( 3p) 0.00566 1.12631 9 C 1 pz Val( 2p) 1.12453 -0.12461 10 C 1 pz Ryd( 3p) 0.00390 0.64867 11 C 1 dxy Ryd( 3d) 0.00118 2.31755 12 C 1 dxz Ryd( 3d) 0.00183 2.05710 13 C 1 dyz Ryd( 3d) 0.00082 2.08434 14 C 1 dx2y2 Ryd( 3d) 0.00163 2.32786 15 C 1 dz2 Ryd( 3d) 0.00175 2.22246 16 C 2 S Cor( 1S) 1.99898 -10.06044 17 C 2 S Val( 2S) 0.89554 -0.15489 18 C 2 S Ryd( 3S) 0.00229 1.12218 19 C 2 S Ryd( 4S) 0.00004 4.29505 20 C 2 px Val( 2p) 1.04381 -0.04676 21 C 2 px Ryd( 3p) 0.00445 1.23244 22 C 2 py Val( 2p) 1.09933 -0.06230 23 C 2 py Ryd( 3p) 0.00686 1.11693 24 C 2 pz Val( 2p) 1.04399 -0.10059 25 C 2 pz Ryd( 3p) 0.00295 0.74704 26 C 2 dxy Ryd( 3d) 0.00065 2.46074 27 C 2 dxz Ryd( 3d) 0.00056 1.94576 28 C 2 dyz Ryd( 3d) 0.00059 1.95310 29 C 2 dx2y2 Ryd( 3d) 0.00066 2.43561 30 C 2 dz2 Ryd( 3d) 0.00046 2.32117 31 C 3 S Cor( 1S) 1.99842 -10.12279 32 C 3 S Val( 2S) 0.85225 -0.15525 33 C 3 S Ryd( 3S) 0.00103 1.16280 34 C 3 S Ryd( 4S) 0.00010 4.16505 35 C 3 px Val( 2p) 0.94668 -0.04100 36 C 3 px Ryd( 3p) 0.00438 1.03263 37 C 3 py Val( 2p) 0.84634 -0.03469 38 C 3 py Ryd( 3p) 0.00736 0.96564 39 C 3 pz Val( 2p) 1.01852 -0.10984 40 C 3 pz Ryd( 3p) 0.00080 0.69228 41 C 3 dxy Ryd( 3d) 0.00148 2.44500 42 C 3 dxz Ryd( 3d) 0.00100 1.95151 43 C 3 dyz Ryd( 3d) 0.00114 1.93306 44 C 3 dx2y2 Ryd( 3d) 0.00108 2.45529 45 C 3 dz2 Ryd( 3d) 0.00053 2.32890 46 C 4 S Cor( 1S) 1.99897 -10.05894 47 C 4 S Val( 2S) 0.90076 -0.15787 48 C 4 S Ryd( 3S) 0.00065 1.05997 49 C 4 S Ryd( 4S) 0.00004 4.22884 50 C 4 px Val( 2p) 1.07037 -0.04818 51 C 4 px Ryd( 3p) 0.00388 0.93766 52 C 4 py Val( 2p) 1.06846 -0.04688 53 C 4 py Ryd( 3p) 0.00432 1.16740 54 C 4 pz Val( 2p) 1.01279 -0.09286 55 C 4 pz Ryd( 3p) 0.00157 0.70973 56 C 4 dxy Ryd( 3d) 0.00063 2.42583 57 C 4 dxz Ryd( 3d) 0.00064 1.96698 58 C 4 dyz Ryd( 3d) 0.00057 1.90909 59 C 4 dx2y2 Ryd( 3d) 0.00082 2.41556 60 C 4 dz2 Ryd( 3d) 0.00038 2.30874 61 C 5 S Cor( 1S) 1.99907 -10.04763 62 C 5 S Val( 2S) 0.96578 -0.17155 63 C 5 S Ryd( 3S) 0.00048 1.16986 64 C 5 S Ryd( 4S) 0.00004 4.07814 65 C 5 px Val( 2p) 1.18251 -0.05054 66 C 5 px Ryd( 3p) 0.00443 1.11110 67 C 5 py Val( 2p) 1.05217 -0.03326 68 C 5 py Ryd( 3p) 0.00350 0.74189 69 C 5 pz Val( 2p) 1.02585 -0.09781 70 C 5 pz Ryd( 3p) 0.00078 0.64810 71 C 5 dxy Ryd( 3d) 0.00065 2.37397 72 C 5 dxz Ryd( 3d) 0.00031 1.84369 73 C 5 dyz Ryd( 3d) 0.00051 1.94621 74 C 5 dx2y2 Ryd( 3d) 0.00084 2.36870 75 C 5 dz2 Ryd( 3d) 0.00043 2.26877 76 C 6 S Cor( 1S) 1.99916 -10.05066 77 C 6 S Val( 2S) 0.97222 -0.17768 78 C 6 S Ryd( 3S) 0.00047 1.24541 79 C 6 S Ryd( 4S) 0.00002 4.00110 80 C 6 px Val( 2p) 1.10094 -0.03804 81 C 6 px Ryd( 3p) 0.00454 0.86006 82 C 6 py Val( 2p) 1.13738 -0.04182 83 C 6 py Ryd( 3p) 0.00471 0.96420 84 C 6 pz Val( 2p) 1.00997 -0.09576 85 C 6 pz Ryd( 3p) 0.00074 0.63388 86 C 6 dxy Ryd( 3d) 0.00089 2.33543 87 C 6 dxz Ryd( 3d) 0.00044 1.91417 88 C 6 dyz Ryd( 3d) 0.00039 1.86263 89 C 6 dx2y2 Ryd( 3d) 0.00061 2.36149 90 C 6 dz2 Ryd( 3d) 0.00045 2.25043 91 C 7 S Cor( 1S) 1.99907 -10.04940 92 C 7 S Val( 2S) 0.95874 -0.17185 93 C 7 S Ryd( 3S) 0.00053 1.22875 94 C 7 S Ryd( 4S) 0.00003 4.03548 95 C 7 px Val( 2p) 1.07642 -0.04224 96 C 7 px Ryd( 3p) 0.00365 0.79879 97 C 7 py Val( 2p) 1.15954 -0.04892 98 C 7 py Ryd( 3p) 0.00459 1.06266 99 C 7 pz Val( 2p) 1.03210 -0.10040 100 C 7 pz Ryd( 3p) 0.00076 0.64012 101 C 7 dxy Ryd( 3d) 0.00076 2.35051 102 C 7 dxz Ryd( 3d) 0.00050 1.94789 103 C 7 dyz Ryd( 3d) 0.00032 1.85052 104 C 7 dx2y2 Ryd( 3d) 0.00074 2.39625 105 C 7 dz2 Ryd( 3d) 0.00045 2.28423 106 H 8 S Val( 1S) 0.76963 0.08276 107 H 8 S Ryd( 2S) 0.00111 0.57584 108 H 9 S Val( 1S) 0.76288 0.09689 109 H 9 S Ryd( 2S) 0.00085 0.56916 110 H 10 S Val( 1S) 0.75980 0.09443 111 H 10 S Ryd( 2S) 0.00085 0.57157 112 C 11 S Cor( 1S) 1.99940 -10.04562 113 C 11 S Val( 2S) 1.10196 -0.24682 114 C 11 S Ryd( 3S) 0.00013 1.32896 115 C 11 S Ryd( 4S) 0.00001 4.22046 116 C 11 px Val( 2p) 1.23571 -0.07618 117 C 11 px Ryd( 3p) 0.00212 0.64783 118 C 11 py Val( 2p) 1.10098 -0.06680 119 C 11 py Ryd( 3p) 0.00123 0.57024 120 C 11 pz Val( 2p) 1.24192 -0.07505 121 C 11 pz Ryd( 3p) 0.00044 0.64029 122 C 11 dxy Ryd( 3d) 0.00085 2.23106 123 C 11 dxz Ryd( 3d) 0.00098 2.16464 124 C 11 dyz Ryd( 3d) 0.00028 1.80692 125 C 11 dx2y2 Ryd( 3d) 0.00046 2.09946 126 C 11 dz2 Ryd( 3d) 0.00073 2.15629 127 H 12 S Val( 1S) 0.74461 0.11281 128 H 12 S Ryd( 2S) 0.00103 0.69439 129 H 13 S Val( 1S) 0.75981 0.09332 130 H 13 S Ryd( 2S) 0.00083 0.65522 131 H 14 S Val( 1S) 0.75847 0.09469 132 H 14 S Ryd( 2S) 0.00084 0.65578 133 O 15 S Cor( 1S) 1.99981 -18.99221 134 O 15 S Val( 2S) 1.65895 -0.87963 135 O 15 S Ryd( 3S) 0.00060 1.98487 136 O 15 S Ryd( 4S) 0.00005 3.70213 137 O 15 px Val( 2p) 1.37836 -0.27688 138 O 15 px Ryd( 3p) 0.00100 1.49046 139 O 15 py Val( 2p) 1.63899 -0.29545 140 O 15 py Ryd( 3p) 0.00171 1.22265 141 O 15 pz Val( 2p) 1.87679 -0.29263 142 O 15 pz Ryd( 3p) 0.00190 1.11335 143 O 15 dxy Ryd( 3d) 0.00116 2.41495 144 O 15 dxz Ryd( 3d) 0.00034 2.01257 145 O 15 dyz Ryd( 3d) 0.00114 1.91541 146 O 15 dx2y2 Ryd( 3d) 0.00100 2.35541 147 O 15 dz2 Ryd( 3d) 0.00079 2.19341 148 C 16 S Cor( 1S) 1.99918 -10.16781 149 C 16 S Val( 2S) 1.05166 -0.27720 150 C 16 S Ryd( 3S) 0.00137 1.30363 151 C 16 S Ryd( 4S) 0.00004 4.24718 152 C 16 px Val( 2p) 0.75809 -0.09376 153 C 16 px Ryd( 3p) 0.00390 0.62960 154 C 16 py Val( 2p) 1.03503 -0.09820 155 C 16 py Ryd( 3p) 0.00366 0.61190 156 C 16 pz Val( 2p) 1.21334 -0.11857 157 C 16 pz Ryd( 3p) 0.00356 0.78109 158 C 16 dxy Ryd( 3d) 0.00129 2.14825 159 C 16 dxz Ryd( 3d) 0.00150 1.98797 160 C 16 dyz Ryd( 3d) 0.00055 2.08477 161 C 16 dx2y2 Ryd( 3d) 0.00145 2.24957 162 C 16 dz2 Ryd( 3d) 0.00136 2.19425 163 C 17 S Cor( 1S) 1.99769 -10.05435 164 C 17 S Val( 2S) 0.80705 -0.05579 165 C 17 S Ryd( 3S) 0.00230 1.37252 166 C 17 S Ryd( 4S) 0.00009 4.36528 167 C 17 px Val( 2p) 1.28067 -0.15591 168 C 17 px Ryd( 3p) 0.00374 0.73870 169 C 17 py Val( 2p) 1.04324 -0.04741 170 C 17 py Ryd( 3p) 0.00430 0.88771 171 C 17 pz Val( 2p) 1.06875 -0.11292 172 C 17 pz Ryd( 3p) 0.00697 0.75118 173 C 17 dxy Ryd( 3d) 0.00473 2.03843 174 C 17 dxz Ryd( 3d) 0.00432 1.92696 175 C 17 dyz Ryd( 3d) 0.00578 2.21279 176 C 17 dx2y2 Ryd( 3d) 0.00465 2.18422 177 C 17 dz2 Ryd( 3d) 0.00376 2.14509 178 C 18 S Cor( 1S) 1.99896 -9.97459 179 C 18 S Val( 2S) 0.96316 -0.11573 180 C 18 S Ryd( 3S) 0.00252 1.09933 181 C 18 S Ryd( 4S) 0.00014 4.28358 182 C 18 px Val( 2p) 1.60640 -0.09347 183 C 18 px Ryd( 3p) 0.01307 0.73821 184 C 18 py Val( 2p) 1.28131 -0.02896 185 C 18 py Ryd( 3p) 0.00667 0.98108 186 C 18 pz Val( 2p) 0.98806 0.01927 187 C 18 pz Ryd( 3p) 0.01149 0.64954 188 C 18 dxy Ryd( 3d) 0.00042 2.01606 189 C 18 dxz Ryd( 3d) 0.00124 2.24003 190 C 18 dyz Ryd( 3d) 0.00041 2.52822 191 C 18 dx2y2 Ryd( 3d) 0.00072 2.14097 192 C 18 dz2 Ryd( 3d) 0.00094 2.55853 193 H 19 S Val( 1S) 0.76471 0.09954 194 H 19 S Ryd( 2S) 0.00127 0.66399 195 H 20 S Val( 1S) 0.73992 0.12453 196 H 20 S Ryd( 2S) 0.00101 0.66896 197 H 21 S Val( 1S) 0.71221 0.07113 198 H 21 S Ryd( 2S) 0.02756 0.62307 199 H 22 S Val( 1S) 0.76511 0.06162 200 H 22 S Ryd( 2S) 0.00255 0.61201 201 H 23 S Val( 1S) 0.74169 0.07702 202 H 23 S Ryd( 2S) 0.00232 0.59153 203 H 24 S Val( 1S) 0.69329 0.06391 204 H 24 S Ryd( 2S) 0.00286 0.59636 205 H 25 S Val( 1S) 0.76124 0.02704 206 H 25 S Ryd( 2S) 0.01164 0.75752 207 H 26 S Val( 1S) 0.76666 0.31021 208 H 26 S Ryd( 2S) 0.00445 0.63087 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 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 17 1 low occupancy (<1.9990e) core orbital found on C 18 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.44588 1.99906 4.42516 0.02167 6.44588 C 2 -0.10117 1.99898 4.08267 0.01952 6.10117 C 3 0.31889 1.99842 3.66378 0.01891 5.68111 C 4 -0.06485 1.99897 4.05237 0.01351 6.06485 C 5 -0.23735 1.99907 4.22632 0.01197 6.23735 C 6 -0.23294 1.99916 4.22050 0.01327 6.23294 C 7 -0.23820 1.99907 4.22681 0.01232 6.23820 H 8 0.22926 0.00000 0.76963 0.00111 0.77074 H 9 0.23628 0.00000 0.76288 0.00085 0.76372 H 10 0.23935 0.00000 0.75980 0.00085 0.76065 C 11 -0.68720 1.99940 4.68057 0.00722 6.68720 H 12 0.25436 0.00000 0.74461 0.00103 0.74564 H 13 0.23937 0.00000 0.75981 0.00083 0.76063 H 14 0.24068 0.00000 0.75847 0.00084 0.75932 O 15 -0.56259 1.99981 6.55309 0.00968 8.56259 C 16 -0.07596 1.99918 4.05812 0.01867 6.07596 C 17 -0.23806 1.99769 4.19972 0.04065 6.23806 C 18 -0.87551 1.99896 4.83893 0.03762 6.87551 H 19 0.23403 0.00000 0.76471 0.00127 0.76597 H 20 0.25907 0.00000 0.73992 0.00101 0.74093 H 21 0.26024 0.00000 0.71221 0.02756 0.73976 H 22 0.23234 0.00000 0.76511 0.00255 0.76766 H 23 0.25598 0.00000 0.74169 0.00232 0.74402 H 24 0.30384 0.00000 0.69329 0.00286 0.69616 H 25 0.22712 0.00000 0.76124 0.01164 0.77288 H 26 0.22889 0.00000 0.76666 0.00445 0.77111 ======================================================================= * Total * -0.00000 23.98775 63.72805 0.28419 88.00000 Natural Population -------------------------------------------------------- Core 23.98775 ( 99.9490% of 24) Valence 63.72805 ( 99.5751% of 64) Natural Minimal Basis 87.71581 ( 99.6771% of 88) Natural Rydberg Basis 0.28419 ( 0.3229% of 88) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 3.40)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.90)2p( 3.19)3p( 0.01) C 3 [core]2S( 0.85)2p( 2.81)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.90)2p( 3.15)3p( 0.01) C 5 [core]2S( 0.97)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.97)2p( 3.25)3p( 0.01) C 7 [core]2S( 0.96)2p( 3.27)3p( 0.01) H 8 1S( 0.77) H 9 1S( 0.76) H 10 1S( 0.76) C 11 [core]2S( 1.10)2p( 3.58) H 12 1S( 0.74) H 13 1S( 0.76) H 14 1S( 0.76) O 15 [core]2S( 1.66)2p( 4.89) C 16 [core]2S( 1.05)2p( 3.01)3p( 0.01)3d( 0.01) C 17 [core]2S( 0.81)2p( 3.39)3p( 0.02)3d( 0.02) C 18 [core]2S( 0.96)2p( 3.88)3p( 0.03) H 19 1S( 0.76) H 20 1S( 0.74) H 21 1S( 0.71)2S( 0.03) H 22 1S( 0.77) H 23 1S( 0.74) H 24 1S( 0.69) H 25 1S( 0.76)2S( 0.01) H 26 1S( 0.77) 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 80.85753 7.14247 12 24 0 8 7 8 0.77 2(2) 1.90 80.85753 7.14247 12 24 0 8 7 8 0.77 3(1) 1.80 82.08749 5.91251 12 25 0 7 5 7 0.75 4(2) 1.80 82.08749 5.91251 12 25 0 7 5 7 0.75 5(1) 1.70 82.68736 5.31264 12 26 0 6 5 6 0.48 6(2) 1.70 82.68736 5.31264 12 26 0 6 5 6 0.48 7(1) 1.60 85.11456 2.88544 12 29 0 3 0 5 0.48 8(2) 1.60 85.11456 2.88544 12 29 0 3 0 5 0.48 9(1) 1.50 84.51310 3.48690 12 29 0 3 2 6 0.48 10(2) 1.50 84.51310 3.48690 12 29 0 3 2 6 0.48 11(1) 1.60 85.11456 2.88544 12 29 0 3 0 5 0.48 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 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 17 1 low occupancy (<1.9990e) core orbital found on C 18 -------------------------------------------------------- Core 23.98784 ( 99.949% of 24) Valence Lewis 61.12672 ( 95.511% of 64) ================== ============================ Total Lewis 85.11456 ( 96.721% of 88) ----------------------------------------------------- Valence non-Lewis 2.68252 ( 3.048% of 88) Rydberg non-Lewis 0.20292 ( 0.231% of 88) ================== ============================ Total non-Lewis 2.88544 ( 3.279% of 88) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97605) BD ( 1) C 1 - C 2 ( 51.93%) 0.7206* C 1 s( 21.81%)p 3.58( 78.17%)d 0.00( 0.02%) 0.0001 0.4666 -0.0181 0.0012 -0.8735 -0.0004 0.0683 -0.0191 0.1162 -0.0152 -0.0087 -0.0070 0.0020 0.0080 -0.0051 ( 48.07%) 0.6934* C 2 s( 29.70%)p 2.37( 70.27%)d 0.00( 0.03%) -0.0000 0.5450 0.0031 -0.0011 0.8214 -0.0148 -0.1259 -0.0195 -0.1077 -0.0057 -0.0036 -0.0042 0.0006 0.0131 -0.0102 2. (1.68696) BD ( 1) C 1 - C 17 ( 48.74%) 0.6981* C 1 s( 31.97%)p 2.12( 67.93%)d 0.00( 0.11%) -0.0005 -0.5651 -0.0154 -0.0066 -0.3929 -0.0181 -0.6588 0.0189 -0.3001 -0.0105 -0.0250 -0.0159 -0.0099 0.0076 0.0067 ( 51.26%) 0.7160* C 17 s( 17.88%)p 4.56( 81.59%)d 0.03( 0.52%) -0.0006 -0.4228 -0.0095 -0.0019 0.6563 -0.0131 0.5096 -0.0002 0.3540 0.0085 -0.0505 -0.0145 -0.0328 0.0335 0.0167 3. (1.96492) BD ( 1) C 1 - H 24 ( 65.69%) 0.8105* C 1 s( 38.35%)p 1.61( 61.60%)d 0.00( 0.05%) 0.0002 -0.6193 0.0001 0.0027 -0.2827 0.0123 0.7291 0.0041 -0.0651 0.0094 0.0100 -0.0068 -0.0013 0.0126 0.0126 ( 34.31%) 0.5858* H 24 s(100.00%) -1.0000 -0.0094 4. (1.88287) BD ( 1) C 1 - H 25 ( 62.31%) 0.7894* C 1 s( 7.81%)p11.78( 92.03%)d 0.02( 0.15%) 0.0004 -0.2794 -0.0052 0.0054 -0.0379 0.0165 -0.1681 0.0266 0.9429 0.0253 -0.0059 0.0291 0.0216 0.0033 -0.0130 ( 37.69%) 0.6139* H 25 s(100.00%) -0.9996 -0.0286 5. (1.97699) BD ( 1) C 2 - C 3 ( 51.01%) 0.7142* C 2 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.05%) -0.0002 0.5868 -0.0019 0.0009 -0.2643 0.0026 0.7626 0.0058 0.0607 -0.0030 -0.0101 -0.0014 0.0017 -0.0138 -0.0125 ( 48.99%) 0.7000* C 3 s( 37.54%)p 1.66( 62.41%)d 0.00( 0.05%) -0.0001 0.6127 0.0039 0.0015 0.3368 0.0025 -0.7107 0.0078 -0.0745 -0.0011 -0.0147 -0.0017 0.0036 -0.0120 -0.0099 6. (1.97228) BD ( 1) C 2 - C 7 ( 51.40%) 0.7170* C 2 s( 35.80%)p 1.79( 64.17%)d 0.00( 0.03%) -0.0003 0.5983 -0.0096 0.0003 -0.4892 0.0053 -0.6330 -0.0150 0.0380 0.0015 0.0143 -0.0018 -0.0002 -0.0026 -0.0109 ( 48.60%) 0.6971* C 7 s( 34.71%)p 1.88( 65.25%)d 0.00( 0.04%) 0.0001 0.5891 -0.0059 0.0016 0.5099 0.0215 0.6243 -0.0055 -0.0471 -0.0036 0.0159 -0.0022 -0.0017 -0.0052 -0.0119 7. (1.68423) BD ( 2) C 2 - C 7 ( 50.59%) 0.7113* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0003 -0.0033 -0.0001 0.1242 -0.0032 -0.0361 -0.0032 0.9914 0.0013 0.0003 -0.0157 -0.0069 -0.0022 0.0017 ( 49.41%) 0.7029* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0059 -0.0020 -0.0006 0.1272 0.0009 -0.0348 0.0006 0.9911 -0.0064 0.0022 0.0045 0.0179 0.0009 -0.0008 8. (1.97648) BD ( 1) C 3 - C 4 ( 49.98%) 0.7069* C 3 s( 39.82%)p 1.51( 60.14%)d 0.00( 0.04%) 0.0002 -0.6311 0.0005 -0.0017 0.7467 -0.0174 -0.1797 -0.0226 -0.1033 0.0006 0.0060 0.0043 -0.0008 -0.0161 0.0088 ( 50.02%) 0.7073* C 4 s( 33.76%)p 1.96( 66.19%)d 0.00( 0.05%) 0.0001 -0.5810 0.0031 -0.0010 -0.7997 -0.0059 0.0935 -0.0141 0.1161 0.0002 0.0045 0.0053 -0.0008 -0.0172 0.0110 9. (1.65794) BD ( 2) C 3 - C 4 ( 50.25%) 0.7089* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 0.0025 -0.0043 -0.0003 0.1295 0.0005 -0.0402 0.0006 0.9905 0.0012 -0.0002 -0.0191 -0.0078 -0.0030 0.0028 ( 49.75%) 0.7054* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0030 -0.0013 -0.0001 0.1369 0.0004 -0.0391 -0.0002 0.9896 -0.0024 -0.0024 0.0171 -0.0122 0.0020 -0.0053 10. (1.98824) BD ( 1) C 3 - O 15 ( 32.44%) 0.5696* C 3 s( 22.45%)p 3.45( 77.37%)d 0.01( 0.18%) -0.0003 0.4737 -0.0085 -0.0060 0.5577 -0.0094 0.6775 0.0370 -0.0467 0.0027 0.0366 -0.0034 -0.0038 -0.0048 -0.0208 ( 67.56%) 0.8219* O 15 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) -0.0000 0.5196 0.0007 0.0006 -0.4718 -0.0026 -0.7109 0.0050 0.0355 0.0010 0.0143 -0.0008 0.0002 -0.0164 -0.0162 11. (1.97328) BD ( 1) C 4 - C 5 ( 51.10%) 0.7149* C 4 s( 35.43%)p 1.82( 64.53%)d 0.00( 0.04%) -0.0003 0.5952 -0.0030 0.0006 -0.4996 -0.0188 -0.6273 0.0067 0.0425 0.0030 0.0148 -0.0013 -0.0010 -0.0054 -0.0111 ( 48.90%) 0.6993* C 5 s( 34.69%)p 1.88( 65.27%)d 0.00( 0.04%) 0.0001 0.5890 -0.0049 0.0017 0.4906 -0.0123 0.6399 0.0214 -0.0431 0.0026 0.0169 -0.0020 -0.0015 -0.0020 -0.0118 12. (1.98235) BD ( 1) C 4 - C 11 ( 51.35%) 0.7166* C 4 s( 30.76%)p 2.25( 69.21%)d 0.00( 0.03%) -0.0001 0.5546 0.0052 -0.0016 -0.3022 -0.0010 0.7718 -0.0102 0.0707 -0.0001 -0.0086 -0.0011 0.0022 -0.0111 -0.0099 ( 48.65%) 0.6975* C 11 s( 26.12%)p 2.83( 73.83%)d 0.00( 0.05%) 0.0004 0.5110 -0.0070 0.0005 0.3093 0.0003 -0.7984 0.0004 -0.0722 0.0001 -0.0132 -0.0011 0.0031 -0.0140 -0.0103 13. (1.98183) BD ( 1) C 5 - C 6 ( 50.15%) 0.7082* C 5 s( 34.82%)p 1.87( 65.14%)d 0.00( 0.04%) -0.0000 0.5900 -0.0093 0.0000 0.2725 -0.0239 -0.7560 -0.0255 -0.0664 0.0024 -0.0124 -0.0017 0.0029 -0.0106 -0.0107 ( 49.85%) 0.7061* C 6 s( 34.99%)p 1.86( 64.97%)d 0.00( 0.04%) -0.0000 0.5915 -0.0068 0.0005 -0.3064 -0.0352 0.7415 0.0026 0.0690 0.0050 -0.0098 -0.0013 0.0025 -0.0132 -0.0113 14. (1.68658) BD ( 2) C 5 - C 6 ( 50.51%) 0.7107* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0008 -0.0004 -0.0002 0.1352 -0.0009 -0.0377 0.0005 0.9899 -0.0104 -0.0022 0.0135 -0.0115 0.0015 -0.0041 ( 49.49%) 0.7035* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0056 -0.0007 -0.0001 0.1409 -0.0018 -0.0383 0.0003 0.9890 -0.0140 0.0022 0.0017 0.0186 0.0010 0.0006 15. (1.98237) BD ( 1) C 5 - H 10 ( 62.00%) 0.7874* C 5 s( 30.44%)p 2.28( 69.50%)d 0.00( 0.06%) 0.0004 -0.5516 -0.0110 0.0013 0.8158 -0.0091 -0.1261 0.0073 -0.1158 0.0014 0.0061 0.0056 -0.0009 -0.0186 0.0119 ( 38.00%) 0.6165* H 10 s(100.00%) -1.0000 -0.0014 16. (1.98176) BD ( 1) C 6 - C 7 ( 49.59%) 0.7042* C 6 s( 34.85%)p 1.87( 65.11%)d 0.00( 0.04%) -0.0000 0.5903 -0.0073 0.0004 0.7857 0.0106 -0.1343 -0.0337 -0.1205 -0.0024 -0.0032 -0.0054 0.0006 0.0159 -0.0109 ( 50.41%) 0.7100* C 7 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0000 0.5928 -0.0086 -0.0001 -0.7922 -0.0182 0.0957 -0.0295 0.1015 0.0018 -0.0064 -0.0042 0.0009 0.0145 -0.0105 17. (1.98460) BD ( 1) C 6 - H 9 ( 61.89%) 0.7867* C 6 s( 30.11%)p 2.32( 69.83%)d 0.00( 0.06%) 0.0003 -0.5486 -0.0113 0.0007 0.5168 -0.0073 0.6550 -0.0098 -0.0451 0.0004 -0.0197 0.0014 0.0017 0.0048 0.0124 ( 38.11%) 0.6174* H 9 s(100.00%) -1.0000 -0.0013 18. (1.98248) BD ( 1) C 7 - H 8 ( 61.56%) 0.7846* C 7 s( 30.09%)p 2.32( 69.85%)d 0.00( 0.06%) 0.0004 -0.5484 -0.0114 0.0011 -0.3080 0.0137 0.7737 -0.0054 0.0699 -0.0027 0.0141 0.0019 -0.0037 0.0143 0.0123 ( 38.44%) 0.6200* H 8 s(100.00%) -1.0000 -0.0019 19. (1.99090) BD ( 1) C 11 - H 12 ( 62.78%) 0.7923* C 11 s( 25.14%)p 2.98( 74.80%)d 0.00( 0.06%) -0.0000 0.5014 0.0018 -0.0002 0.6423 -0.0134 0.5754 0.0072 -0.0653 0.0023 0.0207 -0.0024 -0.0022 0.0036 -0.0114 ( 37.22%) 0.6101* H 12 s(100.00%) 1.0000 0.0011 20. (1.98286) BD ( 1) C 11 - H 13 ( 61.89%) 0.7867* C 11 s( 24.33%)p 3.11( 75.60%)d 0.00( 0.06%) -0.0001 0.4933 0.0017 -0.0001 -0.5810 -0.0002 0.1473 0.0152 -0.6297 0.0007 -0.0034 0.0209 -0.0039 0.0097 0.0077 ( 38.11%) 0.6174* H 13 s(100.00%) 1.0000 0.0006 21. (1.98287) BD ( 1) C 11 - H 14 ( 61.96%) 0.7871* C 11 s( 24.37%)p 3.10( 75.57%)d 0.00( 0.06%) -0.0001 0.4937 0.0017 -0.0001 -0.3916 0.0001 0.0944 0.0151 0.7702 0.0004 -0.0011 -0.0171 0.0023 0.0047 0.0171 ( 38.04%) 0.6168* H 14 s(100.00%) 1.0000 0.0007 22. (1.98993) BD ( 1) O 15 - C 16 ( 67.38%) 0.8209* O 15 s( 25.64%)p 2.90( 74.29%)d 0.00( 0.07%) -0.0000 0.5063 -0.0065 0.0002 0.8326 0.0022 -0.1885 0.0178 -0.1177 -0.0003 -0.0173 -0.0060 0.0028 0.0122 -0.0155 ( 32.62%) 0.5711* C 16 s( 19.05%)p 4.24( 80.73%)d 0.01( 0.22%) 0.0000 0.4356 -0.0264 -0.0024 -0.8823 -0.0312 0.1047 0.0360 0.1248 0.0025 -0.0061 -0.0112 0.0010 0.0394 -0.0225 23. (1.94914) BD ( 1) C 16 - C 17 ( 44.30%) 0.6655* C 16 s( 25.96%)p 2.85( 73.99%)d 0.00( 0.05%) -0.0007 -0.5095 -0.0005 -0.0030 -0.1942 -0.0239 0.7933 -0.0055 -0.2689 -0.0050 0.0080 -0.0041 0.0100 0.0178 0.0065 ( 55.70%) 0.7464* C 17 s( 23.01%)p 3.34( 76.95%)d 0.00( 0.04%) 0.0008 -0.4795 -0.0131 -0.0008 0.1599 -0.0224 -0.8093 0.0042 0.2973 -0.0063 0.0161 -0.0066 0.0069 0.0003 0.0042 24. (1.98437) BD ( 1) C 16 - H 22 ( 61.99%) 0.7873* C 16 s( 26.66%)p 2.75( 73.26%)d 0.00( 0.08%) 0.0002 -0.5163 -0.0091 0.0007 -0.1461 0.0004 -0.0829 -0.0220 0.8390 -0.0055 -0.0014 0.0110 0.0020 0.0009 -0.0258 ( 38.01%) 0.6165* H 22 s(100.00%) -1.0000 -0.0048 25. (1.98278) BD ( 1) C 16 - H 23 ( 63.03%) 0.7939* C 16 s( 28.31%)p 2.53( 71.62%)d 0.00( 0.07%) -0.0002 0.5320 0.0010 -0.0004 0.3973 -0.0110 0.5926 0.0017 0.4549 -0.0132 0.0169 0.0137 0.0155 -0.0053 -0.0014 ( 36.97%) 0.6080* H 23 s(100.00%) 1.0000 0.0040 26. (1.63755) BD ( 1) C 17 - C 18 ( 55.49%) 0.7449* C 17 s( 39.69%)p 1.51( 59.87%)d 0.01( 0.44%) -0.0002 0.6295 -0.0254 0.0012 0.0528 0.0163 -0.0813 0.0095 0.7662 0.0434 0.0077 -0.0132 -0.0419 -0.0199 0.0446 ( 44.51%) 0.6672* C 18 s( 35.84%)p 1.79( 64.06%)d 0.00( 0.10%) 0.0022 0.5983 -0.0193 0.0071 0.1899 0.0509 0.3301 0.0547 -0.6982 -0.0499 -0.0038 -0.0168 -0.0018 -0.0014 0.0266 27. (1.86057) BD ( 1) C 17 - H 21 ( 66.44%) 0.8151* C 17 s( 19.05%)p 4.23( 80.54%)d 0.02( 0.41%) 0.0009 0.4364 0.0060 -0.0026 0.7323 -0.0078 -0.2751 0.0326 -0.4383 0.0165 -0.0312 -0.0034 0.0319 -0.0457 0.0014 ( 33.56%) 0.5793* H 21 s(100.00%) 0.9998 0.0215 28. (1.94746) BD ( 1) C 18 - H 19 ( 61.08%) 0.7816* C 18 s( 36.75%)p 1.72( 63.18%)d 0.00( 0.08%) 0.0003 0.6062 0.0030 -0.0037 0.2343 0.0033 -0.7192 -0.0107 0.2388 0.0496 -0.0137 -0.0048 0.0029 -0.0224 -0.0083 ( 38.92%) 0.6238* H 19 s(100.00%) 1.0000 0.0026 29. (1.94889) BD ( 1) C 18 - H 20 ( 62.77%) 0.7923* C 18 s( 25.84%)p 2.87( 74.13%)d 0.00( 0.02%) -0.0011 0.5083 0.0037 -0.0021 -0.2962 -0.0152 0.5359 -0.0066 0.6035 0.0437 -0.0106 -0.0033 0.0071 -0.0068 -0.0053 ( 37.23%) 0.6102* H 20 s(100.00%) 1.0000 0.0027 30. (1.99905) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0001 -0.0000 -0.0004 0.0000 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 31. (1.99898) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 -0.0002 0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 32. (1.99842) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -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 33. (1.99897) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -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 34. (1.99907) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 35. (1.99916) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 36. (1.99907) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 37. (1.99940) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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. (1.99981) CR ( 1) O 15 s(100.00%) 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 39. (1.99918) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0006 0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 40. (1.99772) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 -0.0004 0.0000 0.0012 -0.0000 0.0005 0.0000 -0.0000 -0.0000 -0.0001 0.0001 0.0000 41. (1.99900) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0010 0.0000 -0.0000 -0.0004 -0.0002 0.0003 -0.0001 0.0022 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0001 42. (1.96791) LP ( 1) O 15 s( 47.18%)p 1.12( 52.79%)d 0.00( 0.04%) -0.0001 0.6868 0.0022 -0.0005 -0.2487 -0.0011 0.6727 0.0000 0.1160 0.0002 0.0123 0.0001 -0.0043 0.0128 0.0043 43. (1.88517) LP ( 2) O 15 s( 0.15%)p99.99( 99.78%)d 0.42( 0.06%) -0.0000 0.0390 -0.0025 -0.0005 -0.1458 0.0009 0.0761 0.0002 -0.9853 -0.0030 0.0047 -0.0078 0.0232 0.0004 0.0038 44. (1.69411) LP ( 1) C 18 s( 1.34%)p73.74( 98.61%)d 0.04( 0.06%) 0.0005 0.1139 0.0198 0.0036 -0.9041 0.0594 -0.2905 0.0253 -0.2819 0.0263 0.0033 0.0183 0.0102 -0.0033 0.0098 45. (0.76666) LP*( 1) H 26 s(100.00%) 1.0000 0.0000 46. (0.00451) RY*( 1) C 1 s( 0.93%)p93.04( 86.55%)d13.46( 12.52%) -0.0000 -0.0281 0.0884 0.0264 0.0032 -0.3708 -0.0104 -0.8522 0.0183 0.0358 0.1753 0.0457 -0.1145 0.1252 -0.2522 47. (0.00437) RY*( 2) C 1 s( 4.35%)p18.73( 81.47%)d 3.26( 14.18%) -0.0000 -0.0048 0.1855 -0.0952 0.0096 -0.3523 0.0157 0.2661 0.0254 -0.7866 0.0516 -0.1121 -0.1248 0.2076 -0.2607 48. (0.00308) RY*( 3) C 1 s( 62.06%)p 0.03( 2.02%)d 0.58( 35.92%) 0.0000 -0.0093 0.7869 0.0366 -0.0255 0.1088 -0.0062 -0.0568 -0.0052 -0.0662 -0.0698 0.1643 0.0850 -0.5647 -0.0350 49. (0.00153) RY*( 4) C 1 s( 0.70%)p15.68( 11.01%)d99.99( 88.29%) 0.0000 0.0041 -0.0217 0.0808 -0.0110 0.0470 0.0053 0.2408 -0.0410 0.2191 -0.0373 0.6461 -0.0531 0.1603 -0.6600 50. (0.00086) RY*( 5) C 1 s( 8.64%)p 6.17( 53.29%)d 4.41( 38.07%) 0.0000 -0.0017 0.2931 0.0218 -0.0017 0.6889 -0.0254 -0.1675 -0.0070 -0.1720 0.2458 0.0424 0.0074 0.5577 0.0865 51. (0.00028) RY*( 6) C 1 s( 14.29%)p 1.71( 24.39%)d 4.29( 61.32%) -0.0000 0.0124 0.3755 0.0423 -0.0007 -0.0875 0.0024 0.1736 0.0054 0.4539 -0.1969 -0.6176 -0.1118 0.2855 -0.3147 52. (0.00016) RY*( 7) C 1 s( 5.10%)p 0.89( 4.56%)d17.70( 90.33%) -0.0000 0.0108 0.1953 -0.1129 -0.0011 -0.1752 0.0058 0.0502 0.0148 0.1103 -0.2714 0.3111 -0.7010 0.2037 0.4472 53. (0.00008) RY*( 8) C 1 s( 7.27%)p 3.78( 27.51%)d 8.96( 65.21%) 54. (0.00005) RY*( 9) C 1 s( 8.68%)p 0.93( 8.07%)d 9.59( 83.25%) 55. (0.00003) RY*(10) C 1 s( 88.03%)p 0.02( 1.40%)d 0.12( 10.56%) 56. (0.00658) RY*( 1) C 2 s( 1.80%)p53.14( 95.85%)d 1.30( 2.35%) -0.0000 -0.0149 0.1335 0.0012 -0.0132 -0.1317 0.0128 -0.9698 -0.0001 -0.0140 -0.1254 0.0546 0.0262 -0.0592 0.0249 57. (0.00438) RY*( 2) C 2 s( 0.06%)p99.99( 94.88%)d84.04( 5.06%) -0.0000 0.0010 -0.0128 0.0209 0.0175 0.9629 0.0000 -0.1240 0.0004 -0.0776 0.0581 0.0283 -0.0087 -0.2132 0.0297 58. (0.00376) RY*( 3) C 2 s( 32.82%)p 1.97( 64.55%)d 0.08( 2.62%) 0.0000 0.0040 0.5728 0.0093 -0.0066 -0.0564 -0.0070 0.1110 0.0048 -0.7937 -0.0139 0.0642 0.0644 -0.0449 0.1256 59. (0.00145) RY*( 4) C 2 s( 56.39%)p 0.61( 34.39%)d 0.16( 9.22%) 0.0000 0.0081 0.7509 -0.0016 -0.0005 0.0758 -0.0062 0.1150 0.0070 0.5699 -0.1273 0.2602 0.0616 0.0106 -0.0667 60. (0.00073) RY*( 5) C 2 s( 2.17%)p 0.01( 0.02%)d45.06( 97.81%) 0.0000 -0.0002 0.1468 -0.0121 -0.0031 0.0008 -0.0022 0.0022 -0.0106 0.0065 -0.1665 -0.3099 -0.9212 -0.0648 -0.0397 61. (0.00029) RY*( 6) C 2 s( 3.50%)p 0.21( 0.74%)d27.35( 95.76%) 0.0000 -0.0045 0.1732 -0.0706 -0.0045 0.0457 -0.0040 0.0032 -0.0102 0.0718 -0.2013 -0.8789 0.3678 -0.0383 -0.0885 62. (0.00016) RY*( 7) C 2 s( 3.74%)p 0.71( 2.67%)d25.03( 93.59%) -0.0000 0.0018 0.1868 0.0500 0.0032 -0.0609 0.0165 -0.0950 -0.0044 0.1167 0.9214 -0.2192 -0.0698 -0.0179 0.1836 63. (0.00010) RY*( 8) C 2 s( 6.93%)p 0.62( 4.29%)d12.82( 88.79%) 64. (0.00003) RY*( 9) C 2 s( 92.33%)p 0.01( 0.58%)d 0.08( 7.10%) 65. (0.00004) RY*(10) C 2 s( 0.32%)p 6.63( 2.13%)d99.99( 97.55%) 66. (0.00591) RY*( 1) C 3 s( 0.49%)p99.99( 94.42%)d10.36( 5.09%) 0.0000 0.0352 0.0494 -0.0351 -0.0039 -0.2308 0.0152 -0.9438 0.0022 -0.0005 0.1963 0.0303 -0.0158 -0.1011 -0.0310 67. (0.00440) RY*( 2) C 3 s( 1.68%)p55.56( 93.62%)d 2.79( 4.70%) 0.0000 -0.0031 0.1297 0.0039 -0.0232 -0.9196 -0.0121 0.2718 0.0029 0.1265 0.0854 0.0220 -0.0460 -0.1907 -0.0267 68. (0.00177) RY*( 3) C 3 s( 4.24%)p 5.78( 24.53%)d16.78( 71.23%) -0.0000 0.0013 0.2056 -0.0125 0.0046 -0.0697 0.0040 0.0256 0.0175 -0.4893 -0.0075 0.5848 0.5932 0.1176 -0.0678 69. (0.00108) RY*( 4) C 3 s( 70.03%)p 0.02( 1.65%)d 0.40( 28.32%) -0.0000 0.0073 0.8365 -0.0216 0.0115 0.0818 0.0241 -0.0536 -0.0005 -0.0786 -0.4310 -0.0471 -0.2693 -0.1060 0.1072 70. (0.00073) RY*( 5) C 3 s( 0.82%)p 6.56( 5.37%)d99.99( 93.81%) -0.0000 -0.0006 0.0885 -0.0187 -0.0033 -0.0183 0.0050 0.0037 -0.0095 -0.2307 0.0385 -0.7320 0.5639 -0.2279 0.1756 71. (0.00056) RY*( 6) C 3 s( 1.19%)p20.42( 24.20%)d62.97( 74.62%) -0.0000 0.0015 0.0446 0.0993 0.0085 -0.1914 -0.0117 -0.0058 -0.0061 -0.4528 0.1709 -0.2682 -0.2804 0.7474 0.0883 72. (0.00032) RY*( 7) C 3 s( 9.22%)p 5.07( 46.80%)d 4.77( 43.98%) 0.0000 0.0056 0.2679 0.1429 0.0111 0.0020 -0.0010 -0.0398 0.0032 0.6829 0.0831 0.0164 0.3881 0.4861 0.2137 73. (0.00021) RY*( 8) C 3 s( 15.89%)p 0.49( 7.85%)d 4.80( 76.25%) -0.0000 -0.0154 0.3904 -0.0794 -0.0175 0.2243 -0.0293 0.1644 0.0022 0.0053 0.8256 0.0029 -0.1007 -0.1507 -0.2193 74. (0.00007) RY*( 9) C 3 s( 64.80%)p 0.02( 1.39%)d 0.52( 33.80%) 75. (0.00002) RY*(10) C 3 s( 31.81%)p 0.01( 0.30%)d 2.13( 67.89%) 76. (0.00461) RY*( 1) C 4 s( 4.28%)p21.03( 90.04%)d 1.33( 5.68%) -0.0000 -0.0084 0.2059 0.0190 -0.0070 -0.3251 0.0176 0.8862 0.0026 0.0947 0.1340 -0.0224 -0.0288 0.1911 0.0306 77. (0.00369) RY*( 2) C 4 s( 0.31%)p99.99( 95.40%)d13.74( 4.28%) -0.0000 -0.0049 0.0555 -0.0043 0.0134 -0.8996 0.0029 -0.3621 -0.0009 0.1163 -0.1528 -0.0273 0.0137 0.1347 0.0202 78. (0.00172) RY*( 3) C 4 s( 0.04%)p99.99( 85.37%)d99.99( 14.60%) 0.0000 0.0001 0.0189 -0.0020 0.0017 0.1382 -0.0009 -0.0484 0.0095 0.9122 0.0477 -0.1707 0.3305 -0.0269 0.0679 79. (0.00070) RY*( 4) C 4 s( 0.81%)p 1.00( 0.80%)d99.99( 98.39%) 0.0000 0.0005 0.0897 0.0036 0.0024 0.0036 -0.0017 -0.0139 0.0130 -0.0875 -0.0036 -0.9105 -0.2927 -0.1643 0.2056 80. (0.00042) RY*( 5) C 4 s( 93.60%)p 0.04( 3.49%)d 0.03( 2.91%) 0.0000 0.0027 0.9674 -0.0105 0.0049 0.1036 -0.0102 -0.1548 -0.0024 -0.0107 -0.0241 0.1224 -0.0289 -0.1096 -0.0256 81. (0.00024) RY*( 6) C 4 s( 0.38%)p12.82( 4.81%)d99.99( 94.81%) 0.0000 0.0032 0.0598 0.0130 -0.0228 0.2145 -0.0084 0.0197 0.0031 -0.0332 -0.6753 -0.1176 0.0772 0.6826 0.0799 82. (0.00016) RY*( 7) C 4 s( 0.41%)p33.91( 13.87%)d99.99( 85.72%) -0.0000 -0.0003 0.0639 -0.0008 0.0023 -0.0473 -0.0002 -0.0041 0.0144 -0.3690 0.1780 -0.2252 0.8760 0.0199 0.0837 83. (0.00007) RY*( 8) C 4 s( 14.35%)p 0.29( 4.13%)d 5.68( 81.51%) 84. (0.00004) RY*( 9) C 4 s( 58.74%)p 0.04( 2.10%)d 0.67( 39.16%) 85. (0.00001) RY*(10) C 4 s( 27.13%)p 0.00( 0.10%)d 2.68( 72.77%) 86. (0.00427) RY*( 1) C 5 s( 0.02%)p99.99( 92.51%)d99.99( 7.47%) -0.0000 0.0127 0.0057 0.0029 0.0268 0.9260 -0.0044 -0.2188 -0.0044 -0.1380 -0.0779 -0.0439 0.0011 0.2578 -0.0164 87. (0.00239) RY*( 2) C 5 s( 0.37%)p99.99( 97.15%)d 6.61( 2.48%) -0.0000 -0.0094 0.0580 0.0171 0.0047 -0.2227 0.0297 -0.9596 0.0009 0.0063 0.1508 0.0083 -0.0204 0.0361 0.0155 88. (0.00064) RY*( 3) C 5 s( 0.04%)p99.99( 36.31%)d99.99( 63.65%) -0.0000 0.0001 0.0204 -0.0051 -0.0012 -0.0886 0.0007 0.0139 -0.0112 -0.5957 -0.0985 -0.2704 -0.7412 -0.0603 0.0251 89. (0.00055) RY*( 4) C 5 s( 0.09%)p99.99( 55.73%)d99.99( 44.18%) -0.0000 0.0002 0.0292 -0.0042 0.0008 -0.1072 0.0003 0.0219 0.0017 -0.7385 0.0824 -0.1216 0.6427 0.0142 0.0836 90. (0.00024) RY*( 5) C 5 s( 94.30%)p 0.01( 1.03%)d 0.05( 4.67%) -0.0000 0.0027 0.9641 0.1165 0.0144 -0.0221 -0.0115 0.0896 -0.0019 0.0376 0.1016 0.0025 -0.0283 0.1847 0.0384 91. (0.00008) RY*( 6) C 5 s( 2.33%)p 0.94( 2.18%)d41.05( 95.50%) 92. (0.00004) RY*( 7) C 5 s( 63.12%)p 0.00( 0.28%)d 0.58( 36.60%) 93. (0.00002) RY*( 8) C 5 s( 3.70%)p 1.90( 7.04%)d24.10( 89.25%) 94. (0.00001) RY*( 9) C 5 s( 1.29%)p 5.70( 7.35%)d70.90( 91.36%) 95. (0.00001) RY*(10) C 5 s( 34.79%)p 0.02( 0.54%)d 1.86( 64.67%) 96. (0.00456) RY*( 1) C 6 s( 0.36%)p99.99( 92.45%)d20.03( 7.19%) -0.0000 -0.0148 0.0564 0.0139 -0.0182 -0.5984 -0.0236 -0.7503 0.0016 0.0507 -0.2575 -0.0178 0.0353 0.0581 0.0257 97. (0.00284) RY*( 2) C 6 s( 0.00%)p 1.00( 98.62%)d 0.01( 1.37%) -0.0000 -0.0002 0.0042 0.0009 0.0303 -0.7650 -0.0238 0.6194 -0.0050 0.1258 0.0238 -0.0099 -0.0095 0.1140 0.0002 98. (0.00067) RY*( 3) C 6 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) -0.0000 0.0002 0.0025 0.0019 -0.0015 -0.0061 0.0001 0.0151 -0.0112 -0.0597 0.0967 -0.7400 0.6155 -0.0909 0.2278 99. (0.00045) RY*( 4) C 6 s( 0.00%)p 1.00( 89.04%)d 0.12( 10.95%) -0.0000 -0.0004 -0.0013 0.0059 0.0009 0.1247 -0.0001 -0.0377 0.0075 0.9346 0.0395 0.1546 0.2864 0.0396 -0.0217 100. (0.00021) RY*( 5) C 6 s( 97.02%)p 0.00( 0.07%)d 0.03( 2.91%) 0.0000 0.0019 0.9830 0.0624 0.0134 0.0058 0.0129 0.0171 -0.0008 -0.0011 0.1235 0.0254 -0.0088 -0.1144 -0.0039 101. (0.00009) RY*( 6) C 6 s( 0.93%)p 1.53( 1.42%)d99.99( 97.66%) 102. (0.00004) RY*( 7) C 6 s( 45.52%)p 0.01( 0.58%)d 1.18( 53.90%) 103. (0.00001) RY*( 8) C 6 s( 7.45%)p 0.94( 6.97%)d11.49( 85.59%) 104. (0.00000) RY*( 9) C 6 s( 0.13%)p79.63( 10.45%)d99.99( 89.42%) 105. (0.00001) RY*(10) C 6 s( 48.64%)p 0.00( 0.13%)d 1.05( 51.23%) 106. (0.00456) RY*( 1) C 7 s( 0.12%)p99.99( 92.46%)d60.55( 7.41%) 0.0000 -0.0113 0.0325 0.0063 0.0114 0.4403 -0.0241 -0.8532 -0.0024 -0.0460 0.1821 -0.0061 -0.0248 0.1999 0.0192 107. (0.00245) RY*( 2) C 7 s( 0.23%)p99.99( 97.38%)d10.23( 2.39%) -0.0000 -0.0125 0.0461 0.0076 0.0258 -0.8723 0.0142 -0.4512 -0.0008 0.0916 0.1150 0.0082 -0.0184 -0.1000 0.0162 108. (0.00078) RY*( 3) C 7 s( 0.92%)p48.87( 45.00%)d58.72( 54.08%) -0.0000 0.0006 0.0956 0.0087 0.0000 0.0554 0.0038 0.0054 -0.0055 0.6685 0.0046 0.5995 0.3952 0.1132 -0.1111 109. (0.00052) RY*( 4) C 7 s( 0.63%)p74.60( 47.33%)d82.01( 52.03%) -0.0000 0.0006 0.0793 0.0080 0.0014 0.0738 0.0017 0.0062 0.0091 0.6839 -0.0077 -0.6955 -0.0735 -0.0318 0.1737 110. (0.00025) RY*( 5) C 7 s( 96.89%)p 0.02( 1.51%)d 0.02( 1.60%) -0.0000 0.0027 0.9815 0.0742 -0.0092 0.0288 0.0144 0.0216 0.0038 -0.1163 -0.0840 0.0117 -0.0376 -0.0857 0.0048 111. (0.00008) RY*( 6) C 7 s( 0.46%)p 5.49( 2.52%)d99.99( 97.03%) 112. (0.00004) RY*( 7) C 7 s( 53.63%)p 0.00( 0.20%)d 0.86( 46.16%) 113. (0.00003) RY*( 8) C 7 s( 1.72%)p 4.15( 7.14%)d52.99( 91.14%) 114. (0.00001) RY*( 9) C 7 s( 0.58%)p11.24( 6.46%)d99.99( 92.96%) 115. (0.00001) RY*(10) C 7 s( 44.86%)p 0.00( 0.11%)d 1.23( 55.03%) 116. (0.00111) RY*( 1) H 8 s(100.00%) -0.0019 1.0000 117. (0.00085) RY*( 1) H 9 s(100.00%) -0.0013 1.0000 118. (0.00085) RY*( 1) H 10 s(100.00%) -0.0014 1.0000 119. (0.00230) RY*( 1) C 11 s( 0.19%)p99.99( 92.70%)d36.61( 7.10%) 0.0000 -0.0000 0.0439 0.0034 -0.0151 -0.9017 -0.0068 -0.3200 0.0020 0.1065 0.1947 0.0262 -0.0175 -0.1776 -0.0243 120. (0.00072) RY*( 2) C 11 s( 0.00%)p 1.00( 54.03%)d 0.85( 45.97%) -0.0000 0.0000 -0.0011 0.0014 0.0014 0.0992 -0.0006 -0.0323 0.0127 0.7275 -0.0833 0.3429 -0.5657 0.0223 -0.1213 121. (0.00051) RY*( 3) C 11 s( 11.95%)p 7.25( 86.67%)d 0.12( 1.38%) -0.0000 -0.0183 0.3451 0.0099 0.0095 -0.3148 -0.0102 0.8729 -0.0013 0.0737 -0.1001 0.0085 0.0007 0.0399 0.0463 122. (0.00005) RY*( 4) C 11 s( 0.05%)p99.99( 45.52%)d99.99( 54.43%) 123. (0.00003) RY*( 5) C 11 s( 6.94%)p 0.51( 3.54%)d12.91( 89.52%) 124. (0.00002) RY*( 6) C 11 s( 3.36%)p 1.29( 4.34%)d27.47( 92.30%) 125. (0.00001) RY*( 7) C 11 s( 0.03%)p20.82( 0.61%)d99.99( 99.36%) 126. (0.00001) RY*( 8) C 11 s( 96.71%)p 0.00( 0.16%)d 0.03( 3.13%) 127. (0.00001) RY*( 9) C 11 s( 80.77%)p 0.15( 11.88%)d 0.09( 7.35%) 128. (0.00000) RY*(10) C 11 s( 0.04%)p21.41( 0.76%)d99.99( 99.21%) 129. (0.00103) RY*( 1) H 12 s(100.00%) -0.0011 1.0000 130. (0.00083) RY*( 1) H 13 s(100.00%) -0.0006 1.0000 131. (0.00084) RY*( 1) H 14 s(100.00%) -0.0007 1.0000 132. (0.00210) RY*( 1) O 15 s( 2.94%)p31.97( 93.91%)d 1.07( 3.15%) 0.0000 0.0076 0.1663 -0.0408 0.0051 -0.0581 -0.0032 -0.4216 0.0031 -0.8706 -0.1038 -0.0656 0.0601 -0.0859 0.0738 133. (0.00167) RY*( 2) O 15 s( 2.17%)p42.04( 91.16%)d 3.08( 6.67%) 0.0000 0.0109 0.1452 -0.0219 0.0068 0.5475 -0.0011 -0.6953 -0.0038 0.3581 -0.1547 0.0541 -0.0271 -0.1952 -0.0316 134. (0.00093) RY*( 3) O 15 s( 34.69%)p 1.79( 62.01%)d 0.10( 3.30%) 0.0000 0.0043 0.5890 -0.0061 0.0047 -0.6933 -0.0027 -0.2399 -0.0063 0.2860 -0.1613 0.0510 -0.0599 0.0211 0.0190 135. (0.00025) RY*( 4) O 15 s( 36.70%)p 0.46( 16.94%)d 1.26( 46.36%) -0.0000 -0.0030 0.5919 0.1290 0.0094 0.2998 0.0005 0.2792 -0.0031 -0.0393 0.3306 -0.4709 -0.2718 -0.1808 0.1611 136. (0.00021) RY*( 5) O 15 s( 17.39%)p 0.49( 8.56%)d 4.26( 74.05%) -0.0000 -0.0017 0.4122 0.0628 0.0080 0.1973 0.0029 0.1956 0.0032 -0.0914 0.2497 0.7012 0.4112 -0.0523 -0.1213 137. (0.00004) RY*( 6) O 15 s( 4.24%)p 4.54( 19.26%)d18.06( 76.51%) 138. (0.00004) RY*( 7) O 15 s( 96.84%)p 0.01( 0.89%)d 0.02( 2.27%) 139. (0.00003) RY*( 8) O 15 s( 3.27%)p 1.33( 4.35%)d28.29( 92.38%) 140. (0.00001) RY*( 9) O 15 s( 1.74%)p 1.37( 2.38%)d55.00( 95.88%) 141. (0.00001) RY*(10) O 15 s( 0.07%)p11.39( 0.75%)d99.99( 99.18%) 142. (0.00428) RY*( 1) C 16 s( 2.42%)p38.88( 94.22%)d 1.39( 3.36%) 0.0000 0.0200 0.1530 -0.0203 -0.0388 0.6062 0.0131 -0.4671 -0.0110 -0.5955 -0.0828 0.0443 0.1104 -0.0876 -0.0701 143. (0.00324) RY*( 2) C 16 s( 0.11%)p99.99( 90.99%)d77.76( 8.90%) 0.0000 0.0099 0.0280 -0.0162 -0.0214 0.6052 0.0299 -0.1162 0.0060 0.7271 -0.1203 0.2267 -0.1324 -0.0497 0.0559 144. (0.00218) RY*( 3) C 16 s( 19.37%)p 3.19( 61.85%)d 0.97( 18.77%) 0.0000 -0.0175 0.4398 -0.0059 0.0129 0.2862 0.0086 0.7184 0.0158 -0.1417 -0.3659 -0.1304 0.0320 0.1893 0.0034 145. (0.00120) RY*( 4) C 16 s( 0.93%)p 4.76( 4.43%)d99.99( 94.64%) -0.0000 0.0053 0.0942 -0.0202 -0.0136 0.0920 0.0072 -0.1286 0.0237 0.1361 0.0758 -0.8593 0.0170 -0.2247 0.3892 146. (0.00075) RY*( 5) C 16 s( 14.89%)p 0.44( 6.49%)d 5.28( 78.63%) 0.0000 -0.0045 0.3787 0.0739 -0.0269 0.1393 -0.0070 0.2080 0.0034 -0.0380 0.8522 0.1676 -0.0805 -0.1297 0.0929 147. (0.00027) RY*( 6) C 16 s( 59.91%)p 0.50( 30.14%)d 0.17( 9.95%) -0.0000 0.0143 0.7530 -0.1784 -0.0064 -0.3360 -0.0038 -0.4056 0.0015 0.1548 -0.1289 0.0051 -0.1558 0.1931 -0.1462 148. (0.00018) RY*( 7) C 16 s( 2.81%)p 1.23( 3.46%)d33.36( 93.73%) 0.0000 0.0017 0.1650 0.0296 -0.0302 -0.1461 0.0135 0.1102 -0.0045 0.0066 -0.2251 0.1304 0.0118 -0.9170 -0.1690 149. (0.00004) RY*( 8) C 16 s( 0.33%)p16.44( 5.40%)d99.99( 94.27%) 150. (0.00001) RY*( 9) C 16 s( 97.04%)p 0.01( 1.28%)d 0.02( 1.68%) 151. (0.00000) RY*(10) C 16 s( 2.21%)p 0.97( 2.14%)d43.32( 95.65%) 152. (0.00968) RY*( 1) C 17 s( 3.84%)p13.61( 52.26%)d11.43( 43.90%) 0.0000 0.0080 0.1953 -0.0137 0.0125 0.1236 0.0152 0.2683 0.0567 -0.6570 -0.0429 0.5497 0.2946 -0.2080 -0.0707 153. (0.00367) RY*( 2) C 17 s( 4.49%)p14.23( 63.96%)d 7.02( 31.54%) 0.0000 0.0315 0.2088 0.0187 -0.0066 -0.7185 0.0152 0.3216 0.0321 -0.1368 0.1161 -0.3018 0.1654 0.1718 -0.3925 154. (0.00301) RY*( 3) C 17 s( 0.39%)p99.99( 81.22%)d47.27( 18.39%) -0.0000 -0.0349 0.0465 -0.0225 -0.0352 0.2468 0.0085 0.7761 -0.0014 0.3842 -0.1466 -0.1099 0.2904 0.0412 0.2534 155. (0.00183) RY*( 4) C 17 s( 7.70%)p 4.99( 38.39%)d 7.00( 53.91%) 0.0000 0.0027 0.2661 -0.0787 0.0102 0.5694 -0.0094 -0.0199 0.0211 -0.2422 -0.0750 -0.5780 -0.0196 -0.0507 -0.4432 156. (0.00122) RY*( 5) C 17 s( 17.33%)p 0.59( 10.23%)d 4.18( 72.45%) -0.0000 0.0310 0.4129 -0.0425 -0.0108 -0.0478 -0.0352 -0.0663 -0.0202 -0.3063 -0.3205 -0.1198 -0.1819 0.5518 0.5195 157. (0.00079) RY*( 6) C 17 s( 25.46%)p 0.59( 15.03%)d 2.34( 59.52%) -0.0000 -0.0090 0.5045 0.0008 -0.0194 -0.0574 -0.0216 0.0474 0.0068 0.3792 -0.4021 0.3580 -0.4101 -0.1327 -0.3457 158. (0.00070) RY*( 7) C 17 s( 19.80%)p 1.22( 24.09%)d 2.83( 56.11%) 0.0000 -0.0110 0.4250 0.1316 -0.0064 -0.0891 0.0157 -0.4272 0.0378 0.2208 -0.1141 -0.1025 0.6570 -0.2759 0.1726 159. (0.00035) RY*( 8) C 17 s( 25.25%)p 0.14( 3.55%)d 2.82( 71.20%) 0.0000 -0.0125 0.4769 0.1577 0.0440 0.1360 0.0150 0.0696 -0.0096 0.0996 0.8066 0.0780 -0.1854 0.0224 0.1431 160. (0.00011) RY*( 9) C 17 s( 21.74%)p 0.45( 9.84%)d 3.15( 68.42%) -0.0000 -0.0272 -0.0052 0.4655 -0.0246 -0.1648 0.0094 0.1618 -0.0183 -0.2098 -0.1340 -0.2962 -0.3410 -0.6092 0.3017 161. (0.00003) RY*(10) C 17 s( 74.37%)p 0.03( 2.48%)d 0.31( 23.16%) 162. (0.00897) RY*( 1) C 18 s( 11.10%)p 7.68( 85.18%)d 0.34( 3.72%) 0.0000 -0.0422 0.3304 -0.0059 0.0517 0.7670 0.0228 0.2665 0.0283 0.4342 -0.0170 -0.1849 -0.0269 0.0184 -0.0413 163. (0.00398) RY*( 2) C 18 s( 1.86%)p49.79( 92.62%)d 2.97( 5.52%) 0.0000 -0.0111 0.1328 -0.0288 0.0048 -0.4040 -0.0083 0.8616 0.0091 0.1429 0.0030 0.1559 -0.1575 -0.0771 0.0126 164. (0.00168) RY*( 3) C 18 s( 12.30%)p 6.80( 83.62%)d 0.33( 4.07%) -0.0000 0.0103 0.3474 -0.0476 0.0110 -0.4049 0.0338 -0.3953 -0.1006 0.7104 0.0233 0.0774 -0.1194 -0.0005 -0.1412 165. (0.00041) RY*( 4) C 18 s( 62.71%)p 0.21( 13.22%)d 0.38( 24.07%) 0.0000 0.0113 0.7403 0.2809 0.0103 0.0017 -0.0021 -0.1037 0.0184 -0.3478 -0.1723 0.2828 0.0279 -0.0747 0.3532 166. (0.00007) RY*( 5) C 18 s( 2.82%)p 0.97( 2.74%)d33.44( 94.44%) 167. (0.00004) RY*( 6) C 18 s( 18.16%)p 0.75( 13.55%)d 3.76( 68.29%) 168. (0.00002) RY*( 7) C 18 s( 7.79%)p 0.02( 0.13%)d11.83( 92.08%) 169. (0.00001) RY*( 8) C 18 s( 10.73%)p 0.09( 1.00%)d 8.22( 88.27%) 170. (0.00001) RY*( 9) C 18 s( 7.67%)p 0.98( 7.54%)d11.05( 84.78%) 171. (0.00000) RY*(10) C 18 s( 65.09%)p 0.01( 0.42%)d 0.53( 34.49%) 172. (0.00127) RY*( 1) H 19 s(100.00%) -0.0026 1.0000 173. (0.00102) RY*( 1) H 20 s(100.00%) -0.0027 1.0000 174. (0.02787) RY*( 1) H 21 s(100.00%) -0.0215 0.9998 175. (0.00257) RY*( 1) H 22 s(100.00%) -0.0048 1.0000 176. (0.00234) RY*( 1) H 23 s(100.00%) -0.0040 1.0000 177. (0.00292) RY*( 1) H 24 s(100.00%) -0.0094 1.0000 178. (0.01225) RY*( 1) H 25 s(100.00%) -0.0286 0.9996 179. (0.00445) RY*( 1) H 26 s(100.00%) 0.0000 1.0000 180. (0.08371) BD*( 1) C 1 - C 2 ( 48.07%) 0.6934* C 1 s( 21.81%)p 3.58( 78.17%)d 0.00( 0.02%) -0.0001 -0.4666 0.0181 -0.0012 0.8735 0.0004 -0.0683 0.0191 -0.1162 0.0152 0.0087 0.0070 -0.0020 -0.0080 0.0051 ( 51.93%) -0.7206* C 2 s( 29.70%)p 2.37( 70.27%)d 0.00( 0.03%) 0.0000 -0.5450 -0.0031 0.0011 -0.8214 0.0148 0.1259 0.0195 0.1077 0.0057 0.0036 0.0042 -0.0006 -0.0131 0.0102 181. (0.07546) BD*( 1) C 1 - C 17 ( 51.26%) 0.7160* C 1 s( 31.97%)p 2.12( 67.93%)d 0.00( 0.11%) -0.0005 -0.5651 -0.0154 -0.0066 -0.3929 -0.0181 -0.6588 0.0189 -0.3001 -0.0105 -0.0250 -0.0159 -0.0099 0.0076 0.0067 ( 48.74%) -0.6981* C 17 s( 17.88%)p 4.56( 81.59%)d 0.03( 0.52%) -0.0006 -0.4228 -0.0095 -0.0019 0.6563 -0.0131 0.5096 -0.0002 0.3540 0.0085 -0.0505 -0.0145 -0.0328 0.0335 0.0167 182. (0.02899) BD*( 1) C 1 - H 24 ( 34.31%) 0.5858* C 1 s( 38.35%)p 1.61( 61.60%)d 0.00( 0.05%) -0.0002 0.6193 -0.0001 -0.0027 0.2827 -0.0123 -0.7291 -0.0041 0.0651 -0.0094 -0.0100 0.0068 0.0013 -0.0126 -0.0126 ( 65.69%) -0.8105* H 24 s(100.00%) 1.0000 0.0094 183. (0.08180) BD*( 1) C 1 - H 25 ( 37.69%) 0.6139* C 1 s( 7.81%)p11.78( 92.03%)d 0.02( 0.15%) -0.0004 0.2794 0.0052 -0.0054 0.0379 -0.0165 0.1681 -0.0266 -0.9429 -0.0253 0.0059 -0.0291 -0.0216 -0.0033 0.0130 ( 62.31%) -0.7894* H 25 s(100.00%) 0.9996 0.0286 184. (0.02642) BD*( 1) C 2 - C 3 ( 48.99%) 0.7000* C 2 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.05%) 0.0002 -0.5868 0.0019 -0.0009 0.2643 -0.0026 -0.7626 -0.0058 -0.0607 0.0030 0.0101 0.0014 -0.0017 0.0138 0.0125 ( 51.01%) -0.7142* C 3 s( 37.54%)p 1.66( 62.41%)d 0.00( 0.05%) 0.0001 -0.6127 -0.0039 -0.0015 -0.3368 -0.0025 0.7107 -0.0078 0.0745 0.0011 0.0147 0.0017 -0.0036 0.0120 0.0099 185. (0.01940) BD*( 1) C 2 - C 7 ( 48.60%) 0.6971* C 2 s( 35.80%)p 1.79( 64.17%)d 0.00( 0.03%) 0.0003 -0.5983 0.0096 -0.0003 0.4892 -0.0053 0.6330 0.0150 -0.0380 -0.0015 -0.0143 0.0018 0.0002 0.0026 0.0109 ( 51.40%) -0.7170* C 7 s( 34.71%)p 1.88( 65.25%)d 0.00( 0.04%) -0.0001 -0.5891 0.0059 -0.0016 -0.5099 -0.0215 -0.6243 0.0055 0.0471 0.0036 -0.0159 0.0022 0.0017 0.0052 0.0119 186. (0.39385) BD*( 2) C 2 - C 7 ( 49.41%) 0.7029* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0003 0.0033 0.0001 -0.1242 0.0032 0.0361 0.0032 -0.9914 -0.0013 -0.0003 0.0157 0.0069 0.0022 -0.0017 ( 50.59%) -0.7113* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0000 -0.0059 0.0020 0.0006 -0.1272 -0.0009 0.0348 -0.0006 -0.9911 0.0064 -0.0022 -0.0045 -0.0179 -0.0009 0.0008 187. (0.02384) BD*( 1) C 3 - C 4 ( 50.02%) 0.7073* C 3 s( 39.82%)p 1.51( 60.14%)d 0.00( 0.04%) 0.0002 -0.6311 0.0005 -0.0017 0.7467 -0.0174 -0.1797 -0.0226 -0.1033 0.0006 0.0060 0.0043 -0.0008 -0.0161 0.0088 ( 49.98%) -0.7069* C 4 s( 33.76%)p 1.96( 66.19%)d 0.00( 0.05%) 0.0001 -0.5810 0.0031 -0.0010 -0.7997 -0.0059 0.0935 -0.0141 0.1161 0.0002 0.0045 0.0053 -0.0008 -0.0172 0.0110 188. (0.37176) BD*( 2) C 3 - C 4 ( 49.75%) 0.7054* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0025 0.0043 0.0003 -0.1295 -0.0005 0.0402 -0.0006 -0.9905 -0.0012 0.0002 0.0191 0.0078 0.0030 -0.0028 ( 50.25%) -0.7089* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0030 0.0013 0.0001 -0.1369 -0.0004 0.0391 0.0002 -0.9896 0.0024 0.0024 -0.0171 0.0122 -0.0020 0.0053 189. (0.03370) BD*( 1) C 3 - O 15 ( 67.56%) 0.8219* C 3 s( 22.45%)p 3.45( 77.37%)d 0.01( 0.18%) -0.0003 0.4737 -0.0085 -0.0060 0.5577 -0.0094 0.6775 0.0370 -0.0467 0.0027 0.0366 -0.0034 -0.0038 -0.0048 -0.0208 ( 32.44%) -0.5696* O 15 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) -0.0000 0.5196 0.0007 0.0006 -0.4718 -0.0026 -0.7109 0.0050 0.0355 0.0010 0.0143 -0.0008 0.0002 -0.0164 -0.0162 190. (0.01791) BD*( 1) C 4 - C 5 ( 48.90%) 0.6993* C 4 s( 35.43%)p 1.82( 64.53%)d 0.00( 0.04%) 0.0003 -0.5952 0.0030 -0.0006 0.4996 0.0188 0.6273 -0.0067 -0.0425 -0.0030 -0.0148 0.0013 0.0010 0.0054 0.0111 ( 51.10%) -0.7149* C 5 s( 34.69%)p 1.88( 65.27%)d 0.00( 0.04%) -0.0001 -0.5890 0.0049 -0.0017 -0.4906 0.0123 -0.6399 -0.0214 0.0431 -0.0026 -0.0169 0.0020 0.0015 0.0020 0.0118 191. (0.01392) BD*( 1) C 4 - C 11 ( 48.65%) 0.6975* C 4 s( 30.76%)p 2.25( 69.21%)d 0.00( 0.03%) 0.0001 -0.5546 -0.0052 0.0016 0.3022 0.0010 -0.7718 0.0102 -0.0707 0.0001 0.0086 0.0011 -0.0022 0.0111 0.0099 ( 51.35%) -0.7166* C 11 s( 26.12%)p 2.83( 73.83%)d 0.00( 0.05%) -0.0004 -0.5110 0.0070 -0.0005 -0.3093 -0.0003 0.7984 -0.0004 0.0722 -0.0001 0.0132 0.0011 -0.0031 0.0140 0.0103 192. (0.01253) BD*( 1) C 5 - C 6 ( 49.85%) 0.7061* C 5 s( 34.82%)p 1.87( 65.14%)d 0.00( 0.04%) 0.0000 -0.5900 0.0093 -0.0000 -0.2725 0.0239 0.7560 0.0255 0.0664 -0.0024 0.0124 0.0017 -0.0029 0.0106 0.0107 ( 50.15%) -0.7082* C 6 s( 34.99%)p 1.86( 64.97%)d 0.00( 0.04%) 0.0000 -0.5915 0.0068 -0.0005 0.3064 0.0352 -0.7415 -0.0026 -0.0690 -0.0050 0.0098 0.0013 -0.0025 0.0132 0.0113 193. (0.34565) BD*( 2) C 5 - C 6 ( 49.49%) 0.7035* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0008 0.0004 0.0002 -0.1352 0.0009 0.0377 -0.0005 -0.9899 0.0104 0.0022 -0.0135 0.0115 -0.0015 0.0041 ( 50.51%) -0.7107* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 -0.0056 0.0007 0.0001 -0.1409 0.0018 0.0383 -0.0003 -0.9890 0.0140 -0.0022 -0.0017 -0.0186 -0.0010 -0.0006 194. (0.01038) BD*( 1) C 5 - H 10 ( 38.00%) 0.6165* C 5 s( 30.44%)p 2.28( 69.50%)d 0.00( 0.06%) -0.0004 0.5516 0.0110 -0.0013 -0.8158 0.0091 0.1261 -0.0073 0.1158 -0.0014 -0.0061 -0.0056 0.0009 0.0186 -0.0119 ( 62.00%) -0.7874* H 10 s(100.00%) 1.0000 0.0014 195. (0.01285) BD*( 1) C 6 - C 7 ( 50.41%) 0.7100* C 6 s( 34.85%)p 1.87( 65.11%)d 0.00( 0.04%) -0.0000 0.5903 -0.0073 0.0004 0.7857 0.0106 -0.1343 -0.0337 -0.1205 -0.0024 -0.0032 -0.0054 0.0006 0.0159 -0.0109 ( 49.59%) -0.7042* C 7 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0000 0.5928 -0.0086 -0.0001 -0.7922 -0.0182 0.0957 -0.0295 0.1015 0.0018 -0.0064 -0.0042 0.0009 0.0145 -0.0105 196. (0.01050) BD*( 1) C 6 - H 9 ( 38.11%) 0.6174* C 6 s( 30.11%)p 2.32( 69.83%)d 0.00( 0.06%) -0.0003 0.5486 0.0113 -0.0007 -0.5168 0.0073 -0.6550 0.0098 0.0451 -0.0004 0.0197 -0.0014 -0.0017 -0.0048 -0.0124 ( 61.89%) -0.7867* H 9 s(100.00%) 1.0000 0.0013 197. (0.01223) BD*( 1) C 7 - H 8 ( 38.44%) 0.6200* C 7 s( 30.09%)p 2.32( 69.85%)d 0.00( 0.06%) -0.0004 0.5484 0.0114 -0.0011 0.3080 -0.0137 -0.7737 0.0054 -0.0699 0.0027 -0.0141 -0.0019 0.0037 -0.0143 -0.0123 ( 61.56%) -0.7846* H 8 s(100.00%) 1.0000 0.0019 198. (0.00570) BD*( 1) C 11 - H 12 ( 37.22%) 0.6101* C 11 s( 25.14%)p 2.98( 74.80%)d 0.00( 0.06%) 0.0000 -0.5014 -0.0018 0.0002 -0.6423 0.0134 -0.5754 -0.0072 0.0653 -0.0023 -0.0207 0.0024 0.0022 -0.0036 0.0114 ( 62.78%) -0.7923* H 12 s(100.00%) -1.0000 -0.0011 199. (0.00655) BD*( 1) C 11 - H 13 ( 38.11%) 0.6174* C 11 s( 24.33%)p 3.11( 75.60%)d 0.00( 0.06%) 0.0001 -0.4933 -0.0017 0.0001 0.5810 0.0002 -0.1473 -0.0152 0.6297 -0.0007 0.0034 -0.0209 0.0039 -0.0097 -0.0077 ( 61.89%) -0.7867* H 13 s(100.00%) -1.0000 -0.0006 200. (0.00661) BD*( 1) C 11 - H 14 ( 38.04%) 0.6168* C 11 s( 24.37%)p 3.10( 75.57%)d 0.00( 0.06%) 0.0001 -0.4937 -0.0017 0.0001 0.3916 -0.0001 -0.0944 -0.0151 -0.7702 -0.0004 0.0011 0.0171 -0.0023 -0.0047 -0.0171 ( 61.96%) -0.7871* H 14 s(100.00%) -1.0000 -0.0007 201. (0.02892) BD*( 1) O 15 - C 16 ( 32.62%) 0.5711* O 15 s( 25.64%)p 2.90( 74.29%)d 0.00( 0.07%) 0.0000 -0.5063 0.0065 -0.0002 -0.8326 -0.0022 0.1885 -0.0178 0.1177 0.0003 0.0173 0.0060 -0.0028 -0.0122 0.0155 ( 67.38%) -0.8209* C 16 s( 19.05%)p 4.24( 80.73%)d 0.01( 0.22%) -0.0000 -0.4356 0.0264 0.0024 0.8823 0.0312 -0.1047 -0.0360 -0.1248 -0.0025 0.0061 0.0112 -0.0010 -0.0394 0.0225 202. (0.07355) BD*( 1) C 16 - C 17 ( 55.70%) 0.7464* C 16 s( 25.96%)p 2.85( 73.99%)d 0.00( 0.05%) -0.0007 -0.5095 -0.0005 -0.0030 -0.1942 -0.0239 0.7933 -0.0055 -0.2689 -0.0050 0.0080 -0.0041 0.0100 0.0178 0.0065 ( 44.30%) -0.6655* C 17 s( 23.01%)p 3.34( 76.95%)d 0.00( 0.04%) 0.0008 -0.4795 -0.0131 -0.0008 0.1599 -0.0224 -0.8093 0.0042 0.2973 -0.0063 0.0161 -0.0066 0.0069 0.0003 0.0042 203. (0.01752) BD*( 1) C 16 - H 22 ( 38.01%) 0.6165* C 16 s( 26.66%)p 2.75( 73.26%)d 0.00( 0.08%) -0.0002 0.5163 0.0091 -0.0007 0.1461 -0.0004 0.0829 0.0220 -0.8390 0.0055 0.0014 -0.0110 -0.0020 -0.0009 0.0258 ( 61.99%) -0.7873* H 22 s(100.00%) 1.0000 0.0048 204. (0.01383) BD*( 1) C 16 - H 23 ( 36.97%) 0.6080* C 16 s( 28.31%)p 2.53( 71.62%)d 0.00( 0.07%) 0.0002 -0.5320 -0.0010 0.0004 -0.3973 0.0110 -0.5926 -0.0017 -0.4549 0.0132 -0.0169 -0.0137 -0.0155 0.0053 0.0014 ( 63.03%) -0.7939* H 23 s(100.00%) -1.0000 -0.0040 205. (0.02263) BD*( 1) C 17 - C 18 ( 44.51%) 0.6672* C 17 s( 39.69%)p 1.51( 59.87%)d 0.01( 0.44%) 0.0002 -0.6295 0.0254 -0.0012 -0.0528 -0.0163 0.0813 -0.0095 -0.7662 -0.0434 -0.0077 0.0132 0.0419 0.0199 -0.0446 ( 55.49%) -0.7449* C 18 s( 35.84%)p 1.79( 64.06%)d 0.00( 0.10%) -0.0022 -0.5983 0.0193 -0.0071 -0.1899 -0.0509 -0.3301 -0.0547 0.6982 0.0499 0.0038 0.0168 0.0018 0.0014 -0.0266 206. (0.13163) BD*( 1) C 17 - H 21 ( 33.56%) 0.5793* C 17 s( 19.05%)p 4.23( 80.54%)d 0.02( 0.41%) -0.0009 -0.4364 -0.0060 0.0026 -0.7323 0.0078 0.2751 -0.0326 0.4383 -0.0165 0.0312 0.0034 -0.0319 0.0457 -0.0014 ( 66.44%) -0.8151* H 21 s(100.00%) -0.9998 -0.0215 207. (0.01117) BD*( 1) C 18 - H 19 ( 38.92%) 0.6238* C 18 s( 36.75%)p 1.72( 63.18%)d 0.00( 0.08%) -0.0003 -0.6062 -0.0030 0.0037 -0.2343 -0.0033 0.7192 0.0107 -0.2388 -0.0496 0.0137 0.0048 -0.0029 0.0224 0.0083 ( 61.08%) -0.7816* H 19 s(100.00%) -1.0000 -0.0026 208. (0.02285) BD*( 1) C 18 - H 20 ( 37.23%) 0.6102* C 18 s( 25.84%)p 2.87( 74.13%)d 0.00( 0.02%) 0.0011 -0.5083 -0.0037 0.0021 0.2962 0.0152 -0.5359 0.0066 -0.6035 -0.0437 0.0106 0.0033 -0.0071 0.0068 0.0053 ( 62.77%) -0.7923* H 20 s(100.00%) -1.0000 -0.0027 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 - C 2 82.1 171.6 83.4 176.8 5.3 97.9 349.8 1.8 2. BD ( 1) C 1 - C 17 68.2 55.3 67.8 57.3 1.9 113.8 218.4 15.7 3. BD ( 1) C 1 - H 24 93.6 280.8 85.9 290.2 12.2 -- -- -- 4. BD ( 1) C 1 - H 25 147.8 57.4 171.6 81.4 24.7 -- -- -- 5. BD ( 1) C 2 - C 3 85.2 111.2 85.9 108.8 2.5 95.5 295.8 4.6 6. BD ( 1) C 2 - C 7 86.9 231.7 87.2 233.2 1.6 93.6 49.3 2.4 7. BD ( 2) C 2 - C 7 86.9 231.7 172.7 162.0 90.5 7.7 345.1 90.0 8. BD ( 1) C 3 - C 4 82.1 171.6 82.3 164.5 7.0 98.2 354.4 2.8 9. BD ( 2) C 3 - C 4 82.1 171.6 172.2 163.1 90.2 8.2 344.0 89.8 10. BD ( 1) C 3 - O 15 93.1 51.7 -- -- -- 87.5 236.1 4.4 11. BD ( 1) C 4 - C 5 86.9 231.7 86.8 230.1 1.6 92.8 54.1 2.4 13. BD ( 1) C 5 - C 6 94.8 291.2 94.5 287.6 3.6 84.8 114.7 3.4 14. BD ( 2) C 5 - C 6 94.8 291.2 8.1 344.5 90.0 8.4 344.7 90.2 16. BD ( 1) C 6 - C 7 97.9 351.6 98.6 348.1 3.5 82.8 175.3 3.8 19. BD ( 1) C 11 - H 12 94.4 41.2 94.2 42.8 1.6 -- -- -- 20. BD ( 1) C 11 - H 13 136.7 165.9 136.2 164.4 1.2 -- -- -- 21. BD ( 1) C 11 - H 14 27.3 166.8 27.8 164.4 1.2 -- -- -- 22. BD ( 1) O 15 - C 16 97.9 351.6 97.9 348.4 3.1 -- -- -- 23. BD ( 1) C 16 - C 17 71.6 285.2 -- -- -- 109.6 99.7 5.4 24. BD ( 1) C 16 - H 22 166.5 21.9 167.8 35.8 3.3 -- -- -- 25. BD ( 1) C 16 - H 23 58.8 53.0 58.1 57.0 3.4 -- -- -- 26. BD ( 1) C 17 - C 18 17.3 239.7 7.0 313.9 16.8 148.7 58.0 13.9 27. BD ( 1) C 17 - H 21 129.7 301.3 118.9 341.5 34.6 -- -- -- 28. BD ( 1) C 18 - H 19 71.6 285.2 69.4 288.0 3.4 -- -- -- 29. BD ( 1) C 18 - H 20 50.3 121.3 43.5 120.5 6.9 -- -- -- 42. LP ( 1) O 15 -- -- 80.8 110.4 -- -- -- -- 43. LP ( 2) O 15 -- -- 170.6 152.2 -- -- -- -- 44. LP ( 1) C 18 -- -- 106.1 197.4 -- -- -- -- 186. BD*( 2) C 2 - C 7 86.9 231.7 172.7 162.0 90.5 7.7 345.1 90.0 188. BD*( 2) C 3 - C 4 82.1 171.6 172.2 163.1 90.2 8.2 344.0 89.8 193. BD*( 2) C 5 - C 6 94.8 291.2 8.1 344.5 90.0 8.4 344.7 90.2 206. BD*( 1) C 17 - H 21 129.7 301.3 118.9 341.5 34.6 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 - C 2 / 66. RY*( 1) C 3 1.01 1.65 0.037 1. BD ( 1) C 1 - C 2 /106. RY*( 1) C 7 1.34 1.90 0.045 1. BD ( 1) C 1 - C 2 /154. RY*( 3) C 17 0.61 1.76 0.029 1. BD ( 1) C 1 - C 2 /174. RY*( 1) H 21 2.41 1.22 0.049 1. BD ( 1) C 1 - C 2 /182. BD*( 1) C 1 - H 24 0.60 1.01 0.022 1. BD ( 1) C 1 - C 2 /183. BD*( 1) C 1 - H 25 1.45 0.96 0.034 1. BD ( 1) C 1 - C 2 /184. BD*( 1) C 2 - C 3 1.18 1.16 0.033 1. BD ( 1) C 1 - C 2 /185. BD*( 1) C 2 - C 7 1.35 1.16 0.035 1. BD ( 1) C 1 - C 2 /187. BD*( 1) C 3 - C 4 2.25 1.16 0.046 1. BD ( 1) C 1 - C 2 /195. BD*( 1) C 6 - C 7 1.97 1.16 0.043 2. BD ( 1) C 1 - C 17 / 46. RY*( 1) C 1 0.69 1.77 0.034 2. BD ( 1) C 1 - C 17 / 47. RY*( 2) C 1 0.70 1.49 0.031 2. BD ( 1) C 1 - C 17 / 50. RY*( 5) C 1 0.63 1.99 0.035 2. BD ( 1) C 1 - C 17 / 51. RY*( 6) C 1 1.03 2.31 0.047 2. BD ( 1) C 1 - C 17 / 52. RY*( 7) C 1 1.30 2.60 0.056 2. BD ( 1) C 1 - C 17 / 53. RY*( 8) C 1 5.31 2.31 0.108 2. BD ( 1) C 1 - C 17 / 56. RY*( 1) C 2 1.32 1.70 0.046 2. BD ( 1) C 1 - C 17 /152. RY*( 1) C 17 2.22 1.74 0.060 2. BD ( 1) C 1 - C 17 /154. RY*( 3) C 17 1.97 1.66 0.056 2. BD ( 1) C 1 - C 17 /156. RY*( 5) C 17 4.49 2.49 0.103 2. BD ( 1) C 1 - C 17 /160. RY*( 9) C 17 1.64 3.07 0.069 2. BD ( 1) C 1 - C 17 /161. RY*( 10) C 17 0.97 4.34 0.063 2. BD ( 1) C 1 - C 17 /164. RY*( 3) C 18 2.72 1.29 0.057 2. BD ( 1) C 1 - C 17 /167. RY*( 6) C 18 2.04 2.49 0.069 2. BD ( 1) C 1 - C 17 /168. RY*( 7) C 18 3.22 2.72 0.091 2. BD ( 1) C 1 - C 17 /169. RY*( 8) C 18 0.57 2.99 0.040 2. BD ( 1) C 1 - C 17 /174. RY*( 1) H 21 9.22 1.13 0.098 2. BD ( 1) C 1 - C 17 /178. RY*( 1) H 25 3.56 1.26 0.065 2. BD ( 1) C 1 - C 17 /180. BD*( 1) C 1 - C 2 2.42 0.89 0.044 2. BD ( 1) C 1 - C 17 /181. BD*( 1) C 1 - C 17 3.59 0.89 0.054 2. BD ( 1) C 1 - C 17 /182. BD*( 1) C 1 - H 24 0.66 0.92 0.024 2. BD ( 1) C 1 - C 17 /183. BD*( 1) C 1 - H 25 2.61 0.86 0.045 2. BD ( 1) C 1 - C 17 /185. BD*( 1) C 2 - C 7 1.91 1.07 0.044 2. BD ( 1) C 1 - C 17 /201. BD*( 1) O 15 - C 16 0.82 0.72 0.024 2. BD ( 1) C 1 - C 17 /204. BD*( 1) C 16 - H 23 0.76 0.97 0.026 2. BD ( 1) C 1 - C 17 /205. BD*( 1) C 17 - C 18 4.59 1.17 0.071 2. BD ( 1) C 1 - C 17 /206. BD*( 1) C 17 - H 21 31.43 0.89 0.156 2. BD ( 1) C 1 - C 17 /207. BD*( 1) C 18 - H 19 3.96 1.00 0.061 3. BD ( 1) C 1 - H 24 / 56. RY*( 1) C 2 1.05 1.77 0.039 3. BD ( 1) C 1 - H 24 /174. RY*( 1) H 21 1.02 1.19 0.031 3. BD ( 1) C 1 - H 24 /180. BD*( 1) C 1 - C 2 1.28 0.95 0.031 3. BD ( 1) C 1 - H 24 /181. BD*( 1) C 1 - C 17 1.95 0.95 0.039 3. BD ( 1) C 1 - H 24 /183. BD*( 1) C 1 - H 25 1.33 0.93 0.032 3. BD ( 1) C 1 - H 24 /184. BD*( 1) C 2 - C 3 2.36 1.13 0.046 3. BD ( 1) C 1 - H 24 /202. BD*( 1) C 16 - C 17 0.83 0.93 0.025 3. BD ( 1) C 1 - H 24 /206. BD*( 1) C 17 - H 21 7.00 0.95 0.075 4. BD ( 1) C 1 - H 25 / 47. RY*( 2) C 1 0.99 1.43 0.035 4. BD ( 1) C 1 - H 25 / 56. RY*( 1) C 2 0.89 1.64 0.035 4. BD ( 1) C 1 - H 25 / 59. RY*( 4) C 2 0.53 1.49 0.026 4. BD ( 1) C 1 - H 25 /152. RY*( 1) C 17 0.58 1.68 0.029 4. BD ( 1) C 1 - H 25 /153. RY*( 2) C 17 0.86 1.61 0.034 4. BD ( 1) C 1 - H 25 /174. RY*( 1) H 21 1.84 1.07 0.040 4. BD ( 1) C 1 - H 25 /180. BD*( 1) C 1 - C 2 0.95 0.83 0.025 4. BD ( 1) C 1 - H 25 /181. BD*( 1) C 1 - C 17 2.61 0.82 0.042 4. BD ( 1) C 1 - H 25 /186. BD*( 2) C 2 - C 7 4.97 0.49 0.047 4. BD ( 1) C 1 - H 25 /205. BD*( 1) C 17 - C 18 4.30 1.11 0.063 4. BD ( 1) C 1 - H 25 /206. BD*( 1) C 17 - H 21 10.58 0.83 0.084 5. BD ( 1) C 2 - C 3 / 46. RY*( 1) C 1 0.94 1.94 0.038 5. BD ( 1) C 2 - C 3 / 76. RY*( 1) C 4 0.80 1.98 0.036 5. BD ( 1) C 2 - C 3 / 77. RY*( 2) C 4 1.67 1.70 0.048 5. BD ( 1) C 2 - C 3 /107. RY*( 2) C 7 0.61 1.45 0.027 5. BD ( 1) C 2 - C 3 /180. BD*( 1) C 1 - C 2 1.49 1.06 0.036 5. BD ( 1) C 2 - C 3 /182. BD*( 1) C 1 - H 24 0.54 1.09 0.022 5. BD ( 1) C 2 - C 3 /185. BD*( 1) C 2 - C 7 3.08 1.24 0.055 5. BD ( 1) C 2 - C 3 /187. BD*( 1) C 3 - C 4 3.30 1.24 0.057 5. BD ( 1) C 2 - C 3 /191. BD*( 1) C 4 - C 11 2.72 1.08 0.049 5. BD ( 1) C 2 - C 3 /197. BD*( 1) C 7 - H 8 1.70 1.15 0.040 6. BD ( 1) C 2 - C 7 / 46. RY*( 1) C 1 1.04 1.93 0.040 6. BD ( 1) C 2 - C 7 / 67. RY*( 2) C 3 1.35 1.77 0.044 6. BD ( 1) C 2 - C 7 / 96. RY*( 1) C 6 0.69 1.94 0.033 6. BD ( 1) C 2 - C 7 / 97. RY*( 2) C 6 1.41 1.39 0.040 6. BD ( 1) C 2 - C 7 /180. BD*( 1) C 1 - C 2 1.37 1.04 0.034 6. BD ( 1) C 2 - C 7 /184. BD*( 1) C 2 - C 3 3.62 1.22 0.059 6. BD ( 1) C 2 - C 7 /189. BD*( 1) C 3 - O 15 3.79 0.90 0.052 6. BD ( 1) C 2 - C 7 /195. BD*( 1) C 6 - C 7 2.14 1.22 0.046 6. BD ( 1) C 2 - C 7 /196. BD*( 1) C 6 - H 9 1.91 1.15 0.042 6. BD ( 1) C 2 - C 7 /197. BD*( 1) C 7 - H 8 0.93 1.14 0.029 7. BD ( 2) C 2 - C 7 / 70. RY*( 5) C 3 0.53 2.10 0.033 7. BD ( 2) C 2 - C 7 / 99. RY*( 4) C 6 1.03 0.97 0.031 7. BD ( 2) C 2 - C 7 /181. BD*( 1) C 1 - C 17 0.58 0.60 0.018 7. BD ( 2) C 2 - C 7 /183. BD*( 1) C 1 - H 25 3.94 0.58 0.045 7. BD ( 2) C 2 - C 7 /188. BD*( 2) C 3 - C 4 18.21 0.27 0.064 7. BD ( 2) C 2 - C 7 /193. BD*( 2) C 5 - C 6 18.90 0.27 0.064 8. BD ( 1) C 3 - C 4 / 56. RY*( 1) C 2 1.21 1.87 0.043 8. BD ( 1) C 3 - C 4 / 57. RY*( 2) C 2 0.94 2.02 0.039 8. BD ( 1) C 3 - C 4 / 86. RY*( 1) C 5 0.53 1.96 0.029 8. BD ( 1) C 3 - C 4 / 87. RY*( 2) C 5 0.62 1.45 0.027 8. BD ( 1) C 3 - C 4 /119. RY*( 1) C 11 0.56 1.48 0.026 8. BD ( 1) C 3 - C 4 /180. BD*( 1) C 1 - C 2 3.07 1.06 0.052 8. BD ( 1) C 3 - C 4 /184. BD*( 1) C 2 - C 3 3.43 1.23 0.058 8. BD ( 1) C 3 - C 4 /190. BD*( 1) C 4 - C 5 2.49 1.24 0.050 8. BD ( 1) C 3 - C 4 /191. BD*( 1) C 4 - C 11 1.28 1.08 0.033 8. BD ( 1) C 3 - C 4 /194. BD*( 1) C 5 - H 10 1.69 1.16 0.040 8. BD ( 1) C 3 - C 4 /201. BD*( 1) O 15 - C 16 1.37 0.89 0.031 9. BD ( 2) C 3 - C 4 / 88. RY*( 3) C 5 1.04 1.69 0.041 9. BD ( 2) C 3 - C 4 /120. RY*( 2) C 11 0.50 1.53 0.027 9. BD ( 2) C 3 - C 4 /186. BD*( 2) C 2 - C 7 20.41 0.27 0.068 9. BD ( 2) C 3 - C 4 /193. BD*( 2) C 5 - C 6 18.56 0.27 0.064 9. BD ( 2) C 3 - C 4 /199. BD*( 1) C 11 - H 13 1.97 0.70 0.036 9. BD ( 2) C 3 - C 4 /200. BD*( 1) C 11 - H 14 1.97 0.70 0.036 10. BD ( 1) C 3 - O 15 / 76. RY*( 1) C 4 0.60 2.05 0.031 10. BD ( 1) C 3 - O 15 /142. RY*( 1) C 16 0.90 1.49 0.033 10. BD ( 1) C 3 - O 15 /185. BD*( 1) C 2 - C 7 1.81 1.31 0.043 10. BD ( 1) C 3 - O 15 /190. BD*( 1) C 4 - C 5 1.40 1.31 0.038 10. BD ( 1) C 3 - O 15 /204. BD*( 1) C 16 - H 23 0.60 1.21 0.024 11. BD ( 1) C 4 - C 5 / 66. RY*( 1) C 3 0.95 1.71 0.036 11. BD ( 1) C 4 - C 5 / 96. RY*( 1) C 6 0.70 1.94 0.033 11. BD ( 1) C 4 - C 5 / 97. RY*( 2) C 6 1.40 1.38 0.040 11. BD ( 1) C 4 - C 5 /119. RY*( 1) C 11 0.72 1.46 0.029 11. BD ( 1) C 4 - C 5 /187. BD*( 1) C 3 - C 4 3.04 1.22 0.054 11. BD ( 1) C 4 - C 5 /189. BD*( 1) C 3 - O 15 4.65 0.89 0.058 11. BD ( 1) C 4 - C 5 /191. BD*( 1) C 4 - C 11 1.22 1.06 0.032 11. BD ( 1) C 4 - C 5 /192. BD*( 1) C 5 - C 6 1.99 1.22 0.044 11. BD ( 1) C 4 - C 5 /194. BD*( 1) C 5 - H 10 0.89 1.14 0.029 11. BD ( 1) C 4 - C 5 /196. BD*( 1) C 6 - H 9 1.97 1.15 0.043 11. BD ( 1) C 4 - C 5 /198. BD*( 1) C 11 - H 12 0.55 1.15 0.023 12. BD ( 1) C 4 - C 11 / 66. RY*( 1) C 3 1.32 1.63 0.041 12. BD ( 1) C 4 - C 11 / 86. RY*( 1) C 5 1.12 1.86 0.041 12. BD ( 1) C 4 - C 11 /184. BD*( 1) C 2 - C 3 2.76 1.13 0.050 12. BD ( 1) C 4 - C 11 /187. BD*( 1) C 3 - C 4 1.33 1.14 0.035 12. BD ( 1) C 4 - C 11 /190. BD*( 1) C 4 - C 5 1.47 1.14 0.037 12. BD ( 1) C 4 - C 11 /192. BD*( 1) C 5 - C 6 2.30 1.14 0.046 13. BD ( 1) C 5 - C 6 / 76. RY*( 1) C 4 0.98 1.95 0.039 13. BD ( 1) C 5 - C 6 / 77. RY*( 2) C 4 1.59 1.67 0.046 13. BD ( 1) C 5 - C 6 /106. RY*( 1) C 7 0.53 1.95 0.029 13. BD ( 1) C 5 - C 6 /107. RY*( 2) C 7 1.38 1.42 0.040 13. BD ( 1) C 5 - C 6 /190. BD*( 1) C 4 - C 5 2.21 1.21 0.046 13. BD ( 1) C 5 - C 6 /191. BD*( 1) C 4 - C 11 3.06 1.06 0.051 13. BD ( 1) C 5 - C 6 /194. BD*( 1) C 5 - H 10 1.00 1.14 0.030 13. BD ( 1) C 5 - C 6 /195. BD*( 1) C 6 - C 7 1.95 1.21 0.043 13. BD ( 1) C 5 - C 6 /196. BD*( 1) C 6 - H 9 0.93 1.14 0.029 13. BD ( 1) C 5 - C 6 /197. BD*( 1) C 7 - H 8 2.20 1.13 0.044 14. BD ( 2) C 5 - C 6 /109. RY*( 4) C 7 1.17 1.54 0.041 14. BD ( 2) C 5 - C 6 /186. BD*( 2) C 2 - C 7 18.37 0.27 0.064 14. BD ( 2) C 5 - C 6 /188. BD*( 2) C 3 - C 4 20.21 0.27 0.067 15. BD ( 1) C 5 - H 10 / 76. RY*( 1) C 4 1.46 1.80 0.046 15. BD ( 1) C 5 - H 10 / 96. RY*( 1) C 6 1.07 1.79 0.039 15. BD ( 1) C 5 - H 10 /187. BD*( 1) C 3 - C 4 4.08 1.07 0.059 15. BD ( 1) C 5 - H 10 /190. BD*( 1) C 4 - C 5 0.87 1.07 0.027 15. BD ( 1) C 5 - H 10 /192. BD*( 1) C 5 - C 6 0.61 1.07 0.023 15. BD ( 1) C 5 - H 10 /195. BD*( 1) C 6 - C 7 3.12 1.06 0.052 16. BD ( 1) C 6 - C 7 / 56. RY*( 1) C 2 1.28 1.85 0.044 16. BD ( 1) C 6 - C 7 / 57. RY*( 2) C 2 1.12 1.99 0.042 16. BD ( 1) C 6 - C 7 / 86. RY*( 1) C 5 0.53 1.94 0.029 16. BD ( 1) C 6 - C 7 / 87. RY*( 2) C 5 1.38 1.42 0.040 16. BD ( 1) C 6 - C 7 /180. BD*( 1) C 1 - C 2 3.34 1.03 0.053 16. BD ( 1) C 6 - C 7 /185. BD*( 1) C 2 - C 7 2.43 1.22 0.049 16. BD ( 1) C 6 - C 7 /192. BD*( 1) C 5 - C 6 1.90 1.22 0.043 16. BD ( 1) C 6 - C 7 /194. BD*( 1) C 5 - H 10 2.06 1.14 0.043 16. BD ( 1) C 6 - C 7 /196. BD*( 1) C 6 - H 9 0.92 1.14 0.029 16. BD ( 1) C 6 - C 7 /197. BD*( 1) C 7 - H 8 1.07 1.13 0.031 17. BD ( 1) C 6 - H 9 / 86. RY*( 1) C 5 0.98 1.79 0.037 17. BD ( 1) C 6 - H 9 /106. RY*( 1) C 7 0.98 1.80 0.037 17. BD ( 1) C 6 - H 9 /185. BD*( 1) C 2 - C 7 3.36 1.06 0.053 17. BD ( 1) C 6 - H 9 /190. BD*( 1) C 4 - C 5 3.24 1.07 0.052 17. BD ( 1) C 6 - H 9 /192. BD*( 1) C 5 - C 6 0.58 1.06 0.022 17. BD ( 1) C 6 - H 9 /195. BD*( 1) C 6 - C 7 0.56 1.06 0.022 18. BD ( 1) C 7 - H 8 / 57. RY*( 2) C 2 1.40 1.85 0.046 18. BD ( 1) C 7 - H 8 / 96. RY*( 1) C 6 1.11 1.79 0.040 18. BD ( 1) C 7 - H 8 /184. BD*( 1) C 2 - C 3 4.03 1.06 0.059 18. BD ( 1) C 7 - H 8 /185. BD*( 1) C 2 - C 7 0.88 1.07 0.027 18. BD ( 1) C 7 - H 8 /192. BD*( 1) C 5 - C 6 2.99 1.07 0.051 18. BD ( 1) C 7 - H 8 /195. BD*( 1) C 6 - C 7 0.61 1.07 0.023 19. BD ( 1) C 11 - H 12 / 77. RY*( 2) C 4 0.63 1.50 0.028 19. BD ( 1) C 11 - H 12 /190. BD*( 1) C 4 - C 5 3.60 1.04 0.055 20. BD ( 1) C 11 - H 13 / 78. RY*( 3) C 4 0.75 1.37 0.029 20. BD ( 1) C 11 - H 13 /187. BD*( 1) C 3 - C 4 1.64 1.04 0.037 20. BD ( 1) C 11 - H 13 /188. BD*( 2) C 3 - C 4 2.79 0.53 0.038 21. BD ( 1) C 11 - H 14 / 78. RY*( 3) C 4 0.77 1.37 0.029 21. BD ( 1) C 11 - H 14 /187. BD*( 1) C 3 - C 4 1.67 1.04 0.037 21. BD ( 1) C 11 - H 14 /188. BD*( 2) C 3 - C 4 2.73 0.53 0.037 22. BD ( 1) O 15 - C 16 / 66. RY*( 1) C 3 0.71 1.79 0.032 22. BD ( 1) O 15 - C 16 / 67. RY*( 2) C 3 1.16 1.85 0.041 22. BD ( 1) O 15 - C 16 /187. BD*( 1) C 3 - C 4 1.93 1.30 0.045 22. BD ( 1) O 15 - C 16 /206. BD*( 1) C 17 - H 21 1.28 1.12 0.035 23. BD ( 1) C 16 - C 17 /163. RY*( 2) C 18 1.32 1.85 0.045 23. BD ( 1) C 16 - C 17 /181. BD*( 1) C 1 - C 17 0.55 1.00 0.021 23. BD ( 1) C 16 - C 17 /182. BD*( 1) C 1 - H 24 2.88 1.04 0.049 23. BD ( 1) C 16 - C 17 /202. BD*( 1) C 16 - C 17 0.54 0.98 0.021 23. BD ( 1) C 16 - C 17 /205. BD*( 1) C 17 - C 18 1.21 1.29 0.035 23. BD ( 1) C 16 - C 17 /207. BD*( 1) C 18 - H 19 2.31 1.12 0.046 24. BD ( 1) C 16 - H 22 /132. RY*( 1) O 15 0.61 1.68 0.029 24. BD ( 1) C 16 - H 22 /183. BD*( 1) C 1 - H 25 0.59 0.89 0.021 24. BD ( 1) C 16 - H 22 /189. BD*( 1) C 3 - O 15 0.74 0.77 0.021 24. BD ( 1) C 16 - H 22 /205. BD*( 1) C 17 - C 18 2.37 1.20 0.048 25. BD ( 1) C 16 - H 23 /132. RY*( 1) O 15 0.85 1.68 0.034 25. BD ( 1) C 16 - H 23 /181. BD*( 1) C 1 - C 17 2.98 0.92 0.047 25. BD ( 1) C 16 - H 23 /189. BD*( 1) C 3 - O 15 2.00 0.77 0.035 26. BD ( 1) C 17 - C 18 / 46. RY*( 1) C 1 1.40 1.77 0.049 26. BD ( 1) C 17 - C 18 / 50. RY*( 5) C 1 1.05 2.00 0.045 26. BD ( 1) C 17 - C 18 / 51. RY*( 6) C 1 1.35 2.31 0.055 26. BD ( 1) C 17 - C 18 / 52. RY*( 7) C 1 1.33 2.60 0.058 26. BD ( 1) C 17 - C 18 / 53. RY*( 8) C 1 6.00 2.31 0.116 26. BD ( 1) C 17 - C 18 /142. RY*( 1) C 16 0.53 1.25 0.025 26. BD ( 1) C 17 - C 18 /143. RY*( 2) C 16 1.40 1.36 0.043 26. BD ( 1) C 17 - C 18 /152. RY*( 1) C 17 3.17 1.74 0.073 26. BD ( 1) C 17 - C 18 /154. RY*( 3) C 17 2.64 1.66 0.065 26. BD ( 1) C 17 - C 18 /156. RY*( 5) C 17 6.54 2.49 0.126 26. BD ( 1) C 17 - C 18 /158. RY*( 7) C 17 1.09 2.19 0.048 26. BD ( 1) C 17 - C 18 /160. RY*( 9) C 17 1.52 3.07 0.068 26. BD ( 1) C 17 - C 18 /161. RY*( 10) C 17 0.82 4.34 0.059 26. BD ( 1) C 17 - C 18 /162. RY*( 1) C 18 1.01 1.34 0.036 26. BD ( 1) C 17 - C 18 /164. RY*( 3) C 18 2.93 1.29 0.061 26. BD ( 1) C 17 - C 18 /167. RY*( 6) C 18 2.59 2.49 0.079 26. BD ( 1) C 17 - C 18 /168. RY*( 7) C 18 3.37 2.72 0.094 26. BD ( 1) C 17 - C 18 /169. RY*( 8) C 18 0.77 2.99 0.047 26. BD ( 1) C 17 - C 18 /181. BD*( 1) C 1 - C 17 5.82 0.89 0.069 26. BD ( 1) C 17 - C 18 /182. BD*( 1) C 1 - H 24 5.24 0.92 0.068 26. BD ( 1) C 17 - C 18 /203. BD*( 1) C 16 - H 22 0.63 0.96 0.024 26. BD ( 1) C 17 - C 18 /205. BD*( 1) C 17 - C 18 1.86 1.17 0.046 26. BD ( 1) C 17 - C 18 /206. BD*( 1) C 17 - H 21 13.54 0.89 0.104 26. BD ( 1) C 17 - C 18 /207. BD*( 1) C 18 - H 19 2.17 1.00 0.046 27. BD ( 1) C 17 - H 21 / 47. RY*( 2) C 1 0.97 1.45 0.035 27. BD ( 1) C 17 - H 21 / 48. RY*( 3) C 1 0.64 2.29 0.035 27. BD ( 1) C 17 - H 21 /156. RY*( 5) C 17 0.77 2.45 0.040 27. BD ( 1) C 17 - H 21 /162. RY*( 1) C 18 2.71 1.29 0.055 27. BD ( 1) C 17 - H 21 /163. RY*( 2) C 18 0.74 1.69 0.033 27. BD ( 1) C 17 - H 21 /164. RY*( 3) C 18 0.67 1.24 0.027 27. BD ( 1) C 17 - H 21 /180. BD*( 1) C 1 - C 2 29.97 0.84 0.144 27. BD ( 1) C 17 - H 21 /181. BD*( 1) C 1 - C 17 9.50 0.84 0.081 27. BD ( 1) C 17 - H 21 /182. BD*( 1) C 1 - H 24 1.51 0.87 0.033 27. BD ( 1) C 17 - H 21 /201. BD*( 1) O 15 - C 16 2.85 0.68 0.040 27. BD ( 1) C 17 - H 21 /208. BD*( 1) C 18 - H 20 0.58 0.97 0.022 28. BD ( 1) C 18 - H 19 / 53. RY*( 8) C 1 0.64 2.26 0.035 28. BD ( 1) C 18 - H 19 /152. RY*( 1) C 17 1.57 1.70 0.047 28. BD ( 1) C 18 - H 19 /156. RY*( 5) C 17 1.35 2.45 0.052 28. BD ( 1) C 18 - H 19 /181. BD*( 1) C 1 - C 17 0.88 0.84 0.025 28. BD ( 1) C 18 - H 19 /183. BD*( 1) C 1 - H 25 1.52 0.82 0.032 28. BD ( 1) C 18 - H 19 /202. BD*( 1) C 16 - C 17 1.91 0.82 0.036 28. BD ( 1) C 18 - H 19 /205. BD*( 1) C 17 - C 18 1.66 1.13 0.039 29. BD ( 1) C 18 - H 20 /152. RY*( 1) C 17 0.76 1.68 0.032 29. BD ( 1) C 18 - H 20 /153. RY*( 2) C 17 0.87 1.61 0.034 29. BD ( 1) C 18 - H 20 /181. BD*( 1) C 1 - C 17 0.56 0.83 0.019 29. BD ( 1) C 18 - H 20 /202. BD*( 1) C 16 - C 17 0.76 0.81 0.022 29. BD ( 1) C 18 - H 20 /206. BD*( 1) C 17 - H 21 3.99 0.83 0.052 30. CR ( 1) C 1 / 57. RY*( 2) C 2 1.16 11.43 0.103 30. CR ( 1) C 1 /154. RY*( 3) C 17 0.80 11.24 0.085 30. CR ( 1) C 1 /183. BD*( 1) C 1 - H 25 1.71 10.45 0.122 30. CR ( 1) C 1 /206. BD*( 1) C 17 - H 21 1.56 10.47 0.118 31. CR ( 1) C 2 / 66. RY*( 1) C 3 1.41 11.10 0.112 31. CR ( 1) C 2 / 67. RY*( 2) C 3 1.03 11.16 0.096 31. CR ( 1) C 2 /107. RY*( 2) C 7 1.45 10.82 0.112 31. CR ( 1) C 2 /187. BD*( 1) C 3 - C 4 0.83 10.61 0.084 31. CR ( 1) C 2 /189. BD*( 1) C 3 - O 15 0.67 10.29 0.075 31. CR ( 1) C 2 /195. BD*( 1) C 6 - C 7 0.60 10.61 0.072 31. CR ( 1) C 2 /197. BD*( 1) C 7 - H 8 0.58 10.53 0.070 32. CR ( 1) C 3 / 56. RY*( 1) C 2 1.82 11.31 0.128 32. CR ( 1) C 3 / 76. RY*( 1) C 4 0.54 11.41 0.070 32. CR ( 1) C 3 / 77. RY*( 2) C 4 1.70 11.13 0.123 32. CR ( 1) C 3 /180. BD*( 1) C 1 - C 2 0.86 10.49 0.087 32. CR ( 1) C 3 /184. BD*( 1) C 2 - C 3 1.02 10.67 0.094 32. CR ( 1) C 3 /185. BD*( 1) C 2 - C 7 0.73 10.68 0.079 32. CR ( 1) C 3 /187. BD*( 1) C 3 - C 4 0.85 10.67 0.085 32. CR ( 1) C 3 /189. BD*( 1) C 3 - O 15 2.84 10.35 0.154 32. CR ( 1) C 3 /190. BD*( 1) C 4 - C 5 0.69 10.68 0.077 32. CR ( 1) C 3 /191. BD*( 1) C 4 - C 11 0.76 10.52 0.080 33. CR ( 1) C 4 / 67. RY*( 2) C 3 1.73 11.16 0.124 33. CR ( 1) C 4 / 87. RY*( 2) C 5 1.45 10.82 0.112 33. CR ( 1) C 4 /121. RY*( 3) C 11 1.00 10.73 0.093 33. CR ( 1) C 4 /184. BD*( 1) C 2 - C 3 0.91 10.60 0.088 33. CR ( 1) C 4 /189. BD*( 1) C 3 - O 15 1.11 10.29 0.096 33. CR ( 1) C 4 /192. BD*( 1) C 5 - C 6 0.61 10.61 0.072 33. CR ( 1) C 4 /194. BD*( 1) C 5 - H 10 0.57 10.53 0.069 34. CR ( 1) C 5 / 76. RY*( 1) C 4 0.59 11.34 0.073 34. CR ( 1) C 5 / 77. RY*( 2) C 4 1.58 11.05 0.118 34. CR ( 1) C 5 / 97. RY*( 2) C 6 1.51 10.76 0.114 34. CR ( 1) C 5 /187. BD*( 1) C 3 - C 4 0.92 10.60 0.089 34. CR ( 1) C 5 /191. BD*( 1) C 4 - C 11 0.74 10.44 0.079 34. CR ( 1) C 5 /195. BD*( 1) C 6 - C 7 0.65 10.60 0.074 34. CR ( 1) C 5 /196. BD*( 1) C 6 - H 9 0.60 10.53 0.071 35. CR ( 1) C 6 / 87. RY*( 2) C 5 1.22 10.81 0.103 35. CR ( 1) C 6 / 90. RY*( 5) C 5 0.57 11.16 0.071 35. CR ( 1) C 6 /107. RY*( 2) C 7 1.20 10.81 0.102 35. CR ( 1) C 6 /185. BD*( 1) C 2 - C 7 0.69 10.60 0.077 35. CR ( 1) C 6 /190. BD*( 1) C 4 - C 5 0.66 10.60 0.075 35. CR ( 1) C 6 /194. BD*( 1) C 5 - H 10 0.63 10.52 0.073 35. CR ( 1) C 6 /197. BD*( 1) C 7 - H 8 0.66 10.52 0.075 36. CR ( 1) C 7 / 56. RY*( 1) C 2 1.37 11.24 0.111 36. CR ( 1) C 7 / 97. RY*( 2) C 6 1.50 10.77 0.114 36. CR ( 1) C 7 /180. BD*( 1) C 1 - C 2 0.81 10.42 0.084 36. CR ( 1) C 7 /184. BD*( 1) C 2 - C 3 0.96 10.59 0.090 36. CR ( 1) C 7 /192. BD*( 1) C 5 - C 6 0.63 10.60 0.073 36. CR ( 1) C 7 /196. BD*( 1) C 6 - H 9 0.59 10.53 0.071 37. CR ( 1) C 11 / 76. RY*( 1) C 4 0.97 11.33 0.094 37. CR ( 1) C 11 /129. RY*( 1) H 12 0.52 10.74 0.067 37. CR ( 1) C 11 /187. BD*( 1) C 3 - C 4 0.51 10.60 0.066 37. CR ( 1) C 11 /190. BD*( 1) C 4 - C 5 0.55 10.60 0.069 38. CR ( 1) O 15 / 66. RY*( 1) C 3 1.37 20.03 0.148 38. CR ( 1) O 15 /142. RY*( 1) C 16 0.86 19.73 0.116 39. CR ( 1) C 16 /176. RY*( 1) H 23 0.51 10.76 0.066 39. CR ( 1) C 16 /189. BD*( 1) C 3 - O 15 0.53 10.39 0.067 39. CR ( 1) C 16 /201. BD*( 1) O 15 - C 16 1.42 10.37 0.109 40. CR ( 1) C 17 / 46. RY*( 1) C 1 0.56 11.31 0.071 40. CR ( 1) C 17 /144. RY*( 3) C 16 0.55 11.10 0.069 40. CR ( 1) C 17 /164. RY*( 3) C 18 2.14 10.82 0.136 40. CR ( 1) C 17 /181. BD*( 1) C 1 - C 17 1.27 10.42 0.105 40. CR ( 1) C 17 /182. BD*( 1) C 1 - H 24 0.57 10.45 0.070 40. CR ( 1) C 17 /205. BD*( 1) C 17 - C 18 0.94 10.71 0.090 41. CR ( 1) C 18 /152. RY*( 1) C 17 1.93 11.20 0.132 41. CR ( 1) C 18 /202. BD*( 1) C 16 - C 17 0.97 10.32 0.091 41. CR ( 1) C 18 /205. BD*( 1) C 17 - C 18 0.88 10.63 0.087 41. CR ( 1) C 18 /206. BD*( 1) C 17 - H 21 1.38 10.34 0.110 42. LP ( 1) O 15 / 66. RY*( 1) C 3 2.01 1.62 0.051 42. LP ( 1) O 15 /142. RY*( 1) C 16 1.23 1.32 0.036 42. LP ( 1) O 15 /184. BD*( 1) C 2 - C 3 4.26 1.13 0.062 42. LP ( 1) O 15 /198. BD*( 1) C 11 - H 12 0.82 1.06 0.027 42. LP ( 1) O 15 /202. BD*( 1) C 16 - C 17 2.63 0.93 0.045 42. LP ( 1) O 15 /204. BD*( 1) C 16 - H 23 0.66 1.03 0.024 43. LP ( 2) O 15 / 68. RY*( 3) C 3 0.88 1.87 0.037 43. LP ( 2) O 15 /145. RY*( 4) C 16 1.01 2.29 0.044 43. LP ( 2) O 15 /188. BD*( 2) C 3 - C 4 16.55 0.33 0.071 43. LP ( 2) O 15 /202. BD*( 1) C 16 - C 17 1.32 0.64 0.026 43. LP ( 2) O 15 /203. BD*( 1) C 16 - H 22 4.68 0.73 0.054 43. LP ( 2) O 15 /204. BD*( 1) C 16 - H 23 1.48 0.75 0.030 44. LP ( 1) C 18 / 53. RY*( 8) C 1 0.53 1.89 0.031 44. LP ( 1) C 18 /152. RY*( 1) C 17 1.16 1.32 0.038 44. LP ( 1) C 18 /153. RY*( 2) C 17 0.74 1.25 0.029 44. LP ( 1) C 18 /156. RY*( 5) C 17 1.36 2.07 0.052 44. LP ( 1) C 18 /162. RY*( 1) C 18 0.77 0.92 0.026 44. LP ( 1) C 18 /165. RY*( 4) C 18 0.53 1.65 0.029 44. LP ( 1) C 18 /167. RY*( 6) C 18 0.59 2.07 0.034 44. LP ( 1) C 18 /181. BD*( 1) C 1 - C 17 7.36 0.47 0.056 44. LP ( 1) C 18 /183. BD*( 1) C 1 - H 25 5.41 0.44 0.046 44. LP ( 1) C 18 /186. BD*( 2) C 2 - C 7 6.50 0.13 0.027 44. LP ( 1) C 18 /202. BD*( 1) C 16 - C 17 0.98 0.45 0.020 44. LP ( 1) C 18 /206. BD*( 1) C 17 - H 21 18.85 0.47 0.088 186. BD*( 2) C 2 - C 7 / 58. RY*( 3) C 2 0.76 0.86 0.051 186. BD*( 2) C 2 - C 7 /108. RY*( 3) C 7 1.57 1.30 0.091 186. BD*( 2) C 2 - C 7 /183. BD*( 1) C 1 - H 25 1.91 0.31 0.045 188. BD*( 2) C 3 - C 4 / 68. RY*( 3) C 3 0.89 1.54 0.077 188. BD*( 2) C 3 - C 4 /199. BD*( 1) C 11 - H 13 0.82 0.43 0.038 188. BD*( 2) C 3 - C 4 /200. BD*( 1) C 11 - H 14 0.81 0.43 0.038 193. BD*( 2) C 5 - C 6 / 89. RY*( 4) C 5 1.61 1.16 0.093 193. BD*( 2) C 5 - C 6 / 99. RY*( 4) C 6 2.12 0.70 0.083 206. BD*( 1) C 17 - H 21 / 47. RY*( 2) C 1 0.70 0.61 0.071 206. BD*( 1) C 17 - H 21 / 53. RY*( 8) C 1 0.60 1.42 0.101 206. BD*( 1) C 17 - H 21 /154. RY*( 3) C 17 0.61 0.78 0.075 206. BD*( 1) C 17 - H 21 /155. RY*( 4) C 17 0.68 1.10 0.094 206. BD*( 1) C 17 - H 21 /174. RY*( 1) H 21 40.26 0.24 0.313 206. BD*( 1) C 17 - H 21 /182. BD*( 1) C 1 - H 24 9.55 0.03 0.054 206. BD*( 1) C 17 - H 21 /203. BD*( 1) C 16 - H 22 2.28 0.07 0.042 206. BD*( 1) C 17 - H 21 /205. BD*( 1) C 17 - C 18 0.97 0.29 0.054 206. BD*( 1) C 17 - H 21 /207. BD*( 1) C 18 - H 19 1.51 0.12 0.044 206. BD*( 1) C 17 - H 21 /208. BD*( 1) C 18 - H 20 0.52 0.13 0.027 from unit 1 to unit 2 1. BD ( 1) C 1 - C 2 / 45. LP*( 1) H 26 1.51 0.92 0.042 2. BD ( 1) C 1 - C 17 / 45. LP*( 1) H 26 618.61 0.83 0.727 2. BD ( 1) C 1 - C 17 /179. RY*( 1) H 26 0.30 1.15 0.018 3. BD ( 1) C 1 - H 24 / 45. LP*( 1) H 26 15.42 0.89 0.131 3. BD ( 1) C 1 - H 24 /179. RY*( 1) H 26 0.08 1.21 0.009 4. BD ( 1) C 1 - H 25 / 45. LP*( 1) H 26 18.03 0.77 0.128 4. BD ( 1) C 1 - H 25 /179. RY*( 1) H 26 0.22 1.09 0.014 5. BD ( 1) C 2 - C 3 /179. RY*( 1) H 26 0.21 1.32 0.015 7. BD ( 2) C 2 - C 7 / 45. LP*( 1) H 26 0.44 0.55 0.016 7. BD ( 2) C 2 - C 7 /179. RY*( 1) H 26 0.14 0.87 0.011 22. BD ( 1) O 15 - C 16 / 45. LP*( 1) H 26 0.06 1.06 0.009 23. BD ( 1) C 16 - C 17 / 45. LP*( 1) H 26 4.93 0.95 0.076 23. BD ( 1) C 16 - C 17 /179. RY*( 1) H 26 1.93 1.27 0.045 24. BD ( 1) C 16 - H 22 / 45. LP*( 1) H 26 1.49 0.86 0.040 25. BD ( 1) C 16 - H 23 / 45. LP*( 1) H 26 1.55 0.86 0.041 26. BD ( 1) C 17 - C 18 / 45. LP*( 1) H 26 763.04 0.83 0.794 26. BD ( 1) C 17 - C 18 /179. RY*( 1) H 26 0.42 1.15 0.022 27. BD ( 1) C 17 - H 21 / 45. LP*( 1) H 26 31.91 0.78 0.170 28. BD ( 1) C 18 - H 19 / 45. LP*( 1) H 26 36.80 0.79 0.189 28. BD ( 1) C 18 - H 19 /179. RY*( 1) H 26 0.36 1.11 0.018 29. BD ( 1) C 18 - H 20 / 45. LP*( 1) H 26 5.73 0.77 0.074 29. BD ( 1) C 18 - H 20 /179. RY*( 1) H 26 0.60 1.09 0.023 30. CR ( 1) C 1 / 45. LP*( 1) H 26 5.93 10.41 0.282 30. CR ( 1) C 1 /179. RY*( 1) H 26 0.83 10.73 0.084 39. CR ( 1) C 16 / 45. LP*( 1) H 26 0.22 10.48 0.054 40. CR ( 1) C 17 / 45. LP*( 1) H 26 30.87 10.36 0.642 40. CR ( 1) C 17 /179. RY*( 1) H 26 3.44 10.69 0.171 41. CR ( 1) C 18 / 45. LP*( 1) H 26 9.47 10.28 0.355 41. CR ( 1) C 18 /179. RY*( 1) H 26 1.17 10.60 0.100 42. LP ( 1) O 15 / 45. LP*( 1) H 26 0.20 0.89 0.015 43. LP ( 2) O 15 / 45. LP*( 1) H 26 0.06 0.60 0.006 44. LP ( 1) C 18 / 45. LP*( 1) H 26 101.01 0.41 0.206 186. BD*( 2) C 2 - C 7 / 45. LP*( 1) H 26 1.07 0.28 0.020 206. BD*( 1) C 17 - H 21 /179. RY*( 1) H 26 0.44 0.26 0.037 from unit 2 to unit 1 45. LP*( 1) H 26 / 46. RY*( 1) C 1 2.43 0.94 0.069 45. LP*( 1) H 26 / 47. RY*( 2) C 1 11.79 0.67 0.127 45. LP*( 1) H 26 / 48. RY*( 3) C 1 0.97 1.51 0.055 45. LP*( 1) H 26 / 50. RY*( 5) C 1 0.75 1.17 0.042 45. LP*( 1) H 26 / 51. RY*( 6) C 1 5.05 1.48 0.125 45. LP*( 1) H 26 / 52. RY*( 7) C 1 4.02 1.77 0.122 45. LP*( 1) H 26 / 53. RY*( 8) C 1 15.58 1.48 0.219 45. LP*( 1) H 26 / 54. RY*( 9) C 1 0.14 1.99 0.024 45. LP*( 1) H 26 / 55. RY*( 10) C 1 0.23 3.71 0.043 45. LP*( 1) H 26 / 56. RY*( 1) C 2 1.39 0.88 0.050 45. LP*( 1) H 26 / 57. RY*( 2) C 2 1.08 1.02 0.048 45. LP*( 1) H 26 / 58. RY*( 3) C 2 3.48 0.59 0.065 45. LP*( 1) H 26 / 61. RY*( 6) C 2 0.05 1.70 0.014 45. LP*( 1) H 26 / 63. RY*( 8) C 2 0.05 2.20 0.015 45. LP*( 1) H 26 / 65. RY*( 10) C 2 0.21 1.99 0.029 45. LP*( 1) H 26 / 67. RY*( 2) C 3 0.66 0.79 0.033 45. LP*( 1) H 26 /106. RY*( 1) C 7 0.11 0.97 0.015 45. LP*( 1) H 26 /109. RY*( 4) C 7 0.09 0.99 0.013 45. LP*( 1) H 26 /110. RY*( 5) C 7 0.10 0.83 0.013 45. LP*( 1) H 26 /133. RY*( 2) O 15 0.10 0.90 0.014 45. LP*( 1) H 26 /135. RY*( 4) O 15 0.05 1.74 0.014 45. LP*( 1) H 26 /136. RY*( 5) O 15 0.07 1.72 0.016 45. LP*( 1) H 26 /142. RY*( 1) C 16 1.93 0.42 0.041 45. LP*( 1) H 26 /143. RY*( 2) C 16 3.69 0.53 0.064 45. LP*( 1) H 26 /144. RY*( 3) C 16 0.18 0.73 0.016 45. LP*( 1) H 26 /147. RY*( 6) C 16 0.82 0.88 0.039 45. LP*( 1) H 26 /151. RY*( 10) C 16 0.14 1.74 0.023 45. LP*( 1) H 26 /152. RY*( 1) C 17 15.29 0.91 0.169 45. LP*( 1) H 26 /153. RY*( 2) C 17 0.19 0.84 0.018 45. LP*( 1) H 26 /154. RY*( 3) C 17 22.35 0.83 0.196 45. LP*( 1) H 26 /155. RY*( 4) C 17 1.82 1.16 0.066 45. LP*( 1) H 26 /156. RY*( 5) C 17 14.34 1.66 0.223 45. LP*( 1) H 26 /157. RY*( 6) C 17 0.95 1.31 0.051 45. LP*( 1) H 26 /158. RY*( 7) C 17 2.62 1.36 0.086 45. LP*( 1) H 26 /159. RY*( 8) C 17 0.51 1.67 0.042 45. LP*( 1) H 26 /160. RY*( 9) C 17 3.74 2.24 0.132 45. LP*( 1) H 26 /161. RY*( 10) C 17 1.63 3.51 0.109 45. LP*( 1) H 26 /162. RY*( 1) C 18 23.17 0.51 0.155 45. LP*( 1) H 26 /163. RY*( 2) C 18 1.92 0.91 0.060 45. LP*( 1) H 26 /164. RY*( 3) C 18 4.63 0.46 0.066 45. LP*( 1) H 26 /165. RY*( 4) C 18 1.66 1.24 0.065 45. LP*( 1) H 26 /166. RY*( 5) C 18 1.13 1.94 0.068 45. LP*( 1) H 26 /167. RY*( 6) C 18 5.88 1.66 0.143 45. LP*( 1) H 26 /168. RY*( 7) C 18 9.43 1.89 0.193 45. LP*( 1) H 26 /169. RY*( 8) C 18 1.48 2.17 0.081 45. LP*( 1) H 26 /170. RY*( 9) C 18 0.05 1.86 0.015 45. LP*( 1) H 26 /171. RY*( 10) C 18 0.05 3.47 0.019 45. LP*( 1) H 26 /172. RY*( 1) H 19 0.18 0.35 0.011 45. LP*( 1) H 26 /173. RY*( 1) H 20 0.56 0.36 0.020 45. LP*( 1) H 26 /174. RY*( 1) H 21 2.53 0.30 0.039 45. LP*( 1) H 26 /175. RY*( 1) H 22 0.46 0.30 0.017 45. LP*( 1) H 26 /176. RY*( 1) H 23 0.48 0.28 0.017 45. LP*( 1) H 26 /178. RY*( 1) H 25 3.05 0.43 0.052 45. LP*( 1) H 26 /180. BD*( 1) C 1 - C 2 10.71 0.06 0.035 45. LP*( 1) H 26 /181. BD*( 1) C 1 - C 17 163.44 0.06 0.134 45. LP*( 1) H 26 /182. BD*( 1) C 1 - H 24 27.55 0.09 0.070 45. LP*( 1) H 26 /183. BD*( 1) C 1 - H 25 472.06 0.04 0.179 45. LP*( 1) H 26 /184. BD*( 1) C 2 - C 3 0.77 0.23 0.019 45. LP*( 1) H 26 /185. BD*( 1) C 2 - C 7 0.08 0.24 0.006 45. LP*( 1) H 26 /187. BD*( 1) C 3 - C 4 0.30 0.24 0.012 45. LP*( 1) H 26 /202. BD*( 1) C 16 - C 17 1487.39 0.04 0.330 45. LP*( 1) H 26 /203. BD*( 1) C 16 - H 22 0.80 0.13 0.015 45. LP*( 1) H 26 /204. BD*( 1) C 16 - H 23 1.28 0.14 0.019 45. LP*( 1) H 26 /205. BD*( 1) C 17 - C 18 27.43 0.34 0.138 45. LP*( 1) H 26 /206. BD*( 1) C 17 - H 21 81.26 0.06 0.092 45. LP*( 1) H 26 /207. BD*( 1) C 18 - H 19 49.61 0.17 0.133 45. LP*( 1) H 26 /208. BD*( 1) C 18 - H 20 134.51 0.19 0.228 within unit 2 45. LP*( 1) H 26 /179. RY*( 1) H 26 12.89 0.32 0.092 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C11H13O) 1. BD ( 1) C 1 - C 2 1.97605 -0.61216 174(r),45(r),187(v),195(v) 183(g),106(v),185(g),184(g) 66(v),154(v),182(g) 2. BD ( 1) C 1 - C 17 1.68696 -0.51795 45(r),206(g),174(v),53(g) 205(g),156(g),207(v),178(v) 181(g),168(v),164(v),183(g) 180(g),152(g),167(v),154(g) 185(v),160(g),56(v),52(g) 51(g),161(g),201(v),204(v) 47(g),46(g),182(g),50(g) 169(v),179(r) 3. BD ( 1) C 1 - H 24 1.96492 -0.58093 45(r),206(v),184(v),181(g) 183(g),180(g),56(v),174(r) 202(v),179(r) 4. BD ( 1) C 1 - H 25 1.88287 -0.45642 45(r),206(v),186(v),205(v) 181(g),174(r),47(g),180(g) 56(v),153(v),152(v),59(v) 179(r) 5. BD ( 1) C 2 - C 3 1.97699 -0.68881 187(g),185(g),191(v),197(v) 77(v),180(g),46(v),76(v) 107(v),182(v),179(r) 6. BD ( 1) C 2 - C 7 1.97228 -0.67227 189(v),184(g),195(g),196(v) 97(v),180(g),67(v),46(v) 197(g),96(v) 7. BD ( 2) C 2 - C 7 1.68423 -0.23582 193(v),188(v),183(v),99(v) 181(v),70(v),45(r),179(r) 8. BD ( 1) C 3 - C 4 1.97648 -0.68655 184(g),180(v),190(g),194(v) 201(v),191(g),56(v),57(v) 87(v),119(v),86(v) 9. BD ( 2) C 3 - C 4 1.65794 -0.23939 186(v),193(v),199(v),200(v) 88(v),120(v) 10. BD ( 1) C 3 - O 15 1.98824 -0.75675 185(v),190(v),142(v),76(v) 204(v) 11. BD ( 1) C 4 - C 5 1.97328 -0.66818 189(v),187(g),192(g),196(v) 97(v),191(g),66(v),194(g) 119(v),96(v),198(v) 12. BD ( 1) C 4 - C 11 1.98235 -0.58603 184(v),192(v),190(g),187(g) 66(v),86(v) 13. BD ( 1) C 5 - C 6 1.98183 -0.66209 191(v),190(g),197(v),195(g) 77(v),107(v),194(g),76(v) 196(g),106(v) 14. BD ( 2) C 5 - C 6 1.68658 -0.23184 188(v),186(v),109(v) 15. BD ( 1) C 5 - H 10 1.98237 -0.51386 187(v),195(v),76(v),96(v) 190(g),192(g) 16. BD ( 1) C 6 - C 7 1.98176 -0.66370 180(v),185(g),194(v),192(g) 87(v),56(v),57(v),197(g) 196(g),86(v) 17. BD ( 1) C 6 - H 9 1.98460 -0.51263 185(v),190(v),86(v),106(v) 192(g),195(g) 18. BD ( 1) C 7 - H 8 1.98248 -0.51942 184(v),192(v),57(v),96(v) 185(g),195(g) 19. BD ( 1) C 11 - H 12 1.99090 -0.48913 190(v),77(v) 20. BD ( 1) C 11 - H 13 1.98286 -0.49229 188(v),187(v),78(v) 21. BD ( 1) C 11 - H 14 1.98287 -0.49190 188(v),187(v),78(v) 22. BD ( 1) O 15 - C 16 1.98993 -0.74891 187(v),206(v),67(v),66(v) 45(r) 23. BD ( 1) C 16 - C 17 1.94914 -0.63546 45(r),182(v),207(v),179(r) 163(v),205(g),181(g),202(g) 24. BD ( 1) C 16 - H 22 1.98437 -0.54544 45(r),205(v),189(v),132(v) 183(r) 25. BD ( 1) C 16 - H 23 1.98278 -0.54658 181(v),45(r),189(v),132(v) 26. BD ( 1) C 17 - C 18 1.63755 -0.51817 45(r),206(g),156(g),53(v) 181(g),182(v),168(g),152(g) 164(g),154(g),167(g),207(g) 205(g),160(g),143(v),46(v) 51(v),52(v),158(g),50(v) 162(g),161(g),169(g),203(v) 142(v),179(r) 27. BD ( 1) C 17 - H 21 1.86057 -0.47096 45(r),180(v),181(g),201(v) 162(v),182(v),47(v),156(g) 163(v),164(v),48(v),208(v) 28. BD ( 1) C 18 - H 19 1.94746 -0.47504 45(r),202(v),205(g),152(v) 183(r),156(v),181(v),53(r) 179(r) 29. BD ( 1) C 18 - H 20 1.94889 -0.45988 45(r),206(v),153(v),152(v) 202(v),179(r),181(v) 30. CR ( 1) C 1 1.99905 -10.09923 45(r),183(g),206(v),57(v) 179(r),154(v) 31. CR ( 1) C 2 1.99898 -10.06086 107(v),66(v),67(v),187(v) 189(v),195(v),197(v),45(r) 32. CR ( 1) C 3 1.99842 -10.12322 189(g),56(v),77(v),184(g) 180(v),187(g),191(v),185(v) 190(v),76(v) 33. CR ( 1) C 4 1.99897 -10.05935 67(v),87(v),189(v),121(v) 184(v),192(v),194(v) 34. CR ( 1) C 5 1.99907 -10.04794 77(v),97(v),187(v),191(v) 195(v),196(v),76(v) 35. CR ( 1) C 6 1.99916 -10.05095 87(v),107(v),185(v),197(v) 190(v),194(v),90(v) 36. CR ( 1) C 7 1.99907 -10.04970 97(v),56(v),184(v),180(v) 192(v),196(v) 37. CR ( 1) C 11 1.99940 -10.04542 76(v),190(v),129(v),187(v) 38. CR ( 1) O 15 1.99981 -18.99264 66(v),142(v) 39. CR ( 1) C 16 1.99918 -10.16759 201(g),189(v),176(v),45(r) 40. CR ( 1) C 17 1.99772 -10.05425 45(r),179(r),164(v),181(g) 205(g),182(v),46(v),144(v) 41. CR ( 1) C 18 1.99900 -9.97352 45(r),152(v),206(v),179(r) 202(v),205(g) 42. LP ( 1) O 15 1.96791 -0.58303 184(v),202(v),66(v),142(v) 198(r),204(v),45(r) 43. LP ( 2) O 15 1.88517 -0.29439 188(v),203(v),204(v),202(v) 145(v),68(v),45(r) 44. LP ( 1) C 18 1.69411 -0.09734 45(r),206(v),181(v),186(r) 183(r),156(v),152(v),202(v) 162(g),153(v),167(g),53(r) 165(g) 46. RY*( 1) C 1 0.00451 1.25466 47. RY*( 2) C 1 0.00437 0.97693 48. RY*( 3) C 1 0.00308 1.82243 49. RY*( 4) C 1 0.00153 1.93647 50. RY*( 5) C 1 0.00086 1.47692 51. RY*( 6) C 1 0.00028 1.79072 52. RY*( 7) C 1 0.00016 2.07831 53. RY*( 8) C 1 0.00008 1.78841 54. RY*( 9) C 1 0.00005 2.30502 55. RY*( 10) C 1 0.00003 4.01887 56. RY*( 1) C 2 0.00658 1.18573 57. RY*( 2) C 2 0.00438 1.33079 58. RY*( 3) C 2 0.00376 0.89847 59. RY*( 4) C 2 0.00145 1.03075 60. RY*( 5) C 2 0.00073 1.93078 61. RY*( 6) C 2 0.00029 2.00643 62. RY*( 7) C 2 0.00016 2.30303 63. RY*( 8) C 2 0.00010 2.51074 64. RY*( 9) C 2 0.00003 4.12193 65. RY*( 10) C 2 0.00004 2.30344 66. RY*( 1) C 3 0.00591 1.03972 67. RY*( 2) C 3 0.00440 1.09771 68. RY*( 3) C 3 0.00177 1.57864 69. RY*( 4) C 3 0.00108 1.46328 70. RY*( 5) C 3 0.00073 1.86669 71. RY*( 6) C 3 0.00056 1.99863 72. RY*( 7) C 3 0.00032 1.42591 73. RY*( 8) C 3 0.00021 2.20153 74. RY*( 9) C 3 0.00007 3.61494 75. RY*( 10) C 3 0.00002 2.83565 76. RY*( 1) C 4 0.00461 1.28854 77. RY*( 2) C 4 0.00369 1.00682 78. RY*( 3) C 4 0.00172 0.88223 79. RY*( 4) C 4 0.00070 1.91687 80. RY*( 5) C 4 0.00042 1.08869 81. RY*( 6) C 4 0.00024 2.34100 82. RY*( 7) C 4 0.00016 1.72610 83. RY*( 8) C 4 0.00007 2.67063 84. RY*( 9) C 4 0.00004 3.38659 85. RY*( 10) C 4 0.00001 2.81545 86. RY*( 1) C 5 0.00427 1.27523 87. RY*( 2) C 5 0.00239 0.76041 88. RY*( 3) C 5 0.00064 1.45400 89. RY*( 4) C 5 0.00055 1.19244 90. RY*( 5) C 5 0.00024 1.10837 91. RY*( 6) C 5 0.00008 2.32177 92. RY*( 7) C 5 0.00004 3.58456 93. RY*( 8) C 5 0.00002 2.14806 94. RY*( 9) C 5 0.00001 1.79022 95. RY*( 10) C 5 0.00001 2.90009 96. RY*( 1) C 6 0.00456 1.27162 97. RY*( 2) C 6 0.00284 0.71576 98. RY*( 3) C 6 0.00067 1.93174 99. RY*( 4) C 6 0.00045 0.73353 100. RY*( 5) C 6 0.00021 1.18331 101. RY*( 6) C 6 0.00009 2.34469 102. RY*( 7) C 6 0.00004 3.21399 103. RY*( 8) C 6 0.00001 2.16095 104. RY*( 9) C 6 0.00000 1.70854 105. RY*( 10) C 6 0.00001 3.14860 106. RY*( 1) C 7 0.00456 1.28467 107. RY*( 2) C 7 0.00245 0.75858 108. RY*( 3) C 7 0.00078 1.33337 109. RY*( 4) C 7 0.00052 1.30317 110. RY*( 5) C 7 0.00025 1.14084 111. RY*( 6) C 7 0.00008 2.35375 112. RY*( 7) C 7 0.00004 3.27870 113. RY*( 8) C 7 0.00003 2.22849 114. RY*( 9) C 7 0.00001 1.79288 115. RY*( 10) C 7 0.00001 3.10527 116. RY*( 1) H 8 0.00111 0.57484 117. RY*( 1) H 9 0.00085 0.56845 118. RY*( 1) H 10 0.00085 0.57080 119. RY*( 1) C 11 0.00230 0.79101 120. RY*( 2) C 11 0.00072 1.29290 121. RY*( 3) C 11 0.00051 0.67108 122. RY*( 4) C 11 0.00005 1.36196 123. RY*( 5) C 11 0.00003 2.01675 124. RY*( 6) C 11 0.00002 2.17741 125. RY*( 7) C 11 0.00001 1.96940 126. RY*( 8) C 11 0.00001 4.15749 127. RY*( 9) C 11 0.00001 1.27899 128. RY*( 10) C 11 0.00000 2.13396 129. RY*( 1) H 12 0.00103 0.69373 130. RY*( 1) H 13 0.00083 0.65484 131. RY*( 1) H 14 0.00084 0.65537 132. RY*( 1) O 15 0.00210 1.13140 133. RY*( 2) O 15 0.00167 1.21369 134. RY*( 3) O 15 0.00093 1.61669 135. RY*( 4) O 15 0.00025 2.04790 136. RY*( 5) O 15 0.00021 2.03076 137. RY*( 6) O 15 0.00004 2.04797 138. RY*( 7) O 15 0.00004 3.80694 139. RY*( 8) O 15 0.00003 2.35184 140. RY*( 9) O 15 0.00001 1.95301 141. RY*( 10) O 15 0.00001 2.20422 142. RY*( 1) C 16 0.00428 0.73500 143. RY*( 2) C 16 0.00324 0.83910 144. RY*( 3) C 16 0.00218 1.04249 145. RY*( 4) C 16 0.00120 1.99062 146. RY*( 5) C 16 0.00075 1.99317 147. RY*( 6) C 16 0.00027 1.19396 148. RY*( 7) C 16 0.00018 2.20638 149. RY*( 8) C 16 0.00004 1.99709 150. RY*( 9) C 16 0.00001 4.16672 151. RY*( 10) C 16 0.00000 2.04797 152. RY*( 1) C 17 0.00968 1.22265 153. RY*( 2) C 17 0.00367 1.14860 154. RY*( 3) C 17 0.00301 1.14423 155. RY*( 4) C 17 0.00183 1.46566 156. RY*( 5) C 17 0.00122 1.97443 157. RY*( 6) C 17 0.00079 1.61655 158. RY*( 7) C 17 0.00070 1.67036 159. RY*( 8) C 17 0.00035 1.97910 160. RY*( 9) C 17 0.00011 2.55425 161. RY*( 10) C 17 0.00003 3.82092 162. RY*( 1) C 18 0.00897 0.81793 163. RY*( 2) C 18 0.00398 1.21746 164. RY*( 3) C 18 0.00168 0.76923 165. RY*( 4) C 18 0.00041 1.55065 166. RY*( 5) C 18 0.00007 2.25422 167. RY*( 6) C 18 0.00004 1.97184 168. RY*( 7) C 18 0.00002 2.20062 169. RY*( 8) C 18 0.00001 2.47562 170. RY*( 9) C 18 0.00001 2.16647 171. RY*( 10) C 18 0.00000 3.77749 172. RY*( 1) H 19 0.00127 0.66255 173. RY*( 1) H 20 0.00102 0.66746 174. RY*( 1) H 21 0.02787 0.61255 175. RY*( 1) H 22 0.00257 0.60926 176. RY*( 1) H 23 0.00234 0.58917 177. RY*( 1) H 24 0.00292 0.59103 178. RY*( 1) H 25 0.01225 0.74229 180. BD*( 1) C 1 - C 2 0.08371 0.37085 181. BD*( 1) C 1 - C 17 0.07546 0.36845 182. BD*( 1) C 1 - H 24 0.02899 0.39956 183. BD*( 1) C 1 - H 25 0.08180 0.34638 184. BD*( 1) C 2 - C 3 0.02642 0.54472 185. BD*( 1) C 2 - C 7 0.01940 0.55200 186. BD*( 2) C 2 - C 7 0.39385 0.03382 193(v),188(v),183(v),108(g) 58(g),45(r) 187. BD*( 1) C 3 - C 4 0.02384 0.55117 188. BD*( 2) C 3 - C 4 0.37176 0.03623 193(v),186(v),68(g),199(v) 200(v) 189. BD*( 1) C 3 - O 15 0.03370 0.22607 190. BD*( 1) C 4 - C 5 0.01791 0.55270 191. BD*( 1) C 4 - C 11 0.01392 0.39594 192. BD*( 1) C 5 - C 6 0.01253 0.55167 193. BD*( 2) C 5 - C 6 0.34565 0.03519 188(v),186(v),99(g),89(g) 194. BD*( 1) C 5 - H 10 0.01038 0.47365 195. BD*( 1) C 6 - C 7 0.01285 0.54953 196. BD*( 1) C 6 - H 9 0.01050 0.47772 197. BD*( 1) C 7 - H 8 0.01223 0.46449 198. BD*( 1) C 11 - H 12 0.00570 0.47993 199. BD*( 1) C 11 - H 13 0.00655 0.46431 200. BD*( 1) C 11 - H 14 0.00661 0.46525 201. BD*( 1) O 15 - C 16 0.02892 0.20578 202. BD*( 1) C 16 - C 17 0.07355 0.34892 203. BD*( 1) C 16 - H 22 0.01752 0.44046 204. BD*( 1) C 16 - H 23 0.01383 0.45184 205. BD*( 1) C 17 - C 18 0.02263 0.65427 206. BD*( 1) C 17 - H 21 0.13163 0.36864 181(g),180(v),174(g),183(v) 45(r),202(g),182(v),203(v) 207(v),205(g),201(v),47(v) 155(g),53(v),154(g),179(r) 207. BD*( 1) C 18 - H 19 0.01117 0.48510 208. BD*( 1) C 18 - H 20 0.02285 0.50128 ------------------------------- Total Lewis 85.11456 ( 97.5761%) Valence non-Lewis 1.91586 ( 2.1964%) Rydberg non-Lewis 0.19847 ( 0.2275%) ------------------------------- Total unit 1 87.22889 (100.0000%) Charge unit 1 -0.22889 Molecular unit 2 (H) 45. LP*( 1) H 26 0.76666 0.31021 202(r),183(r),181(r),208(r) 206(r),207(r),205(r),182(r) 162(r),154(r),53(r),152(r) 156(r),179(g),47(r),180(r) 168(r),167(r),51(r),164(r) 52(r),160(r),143(r),58(r) 178(r),158(r),174(r),201(r) 46(r),142(r),163(r),155(r) 165(r),161(r),169(r),56(r) 204(r),166(r),57(r),48(r) 157(r),147(r),203(r),184(r) 50(r),186(r),67(r),173(r) 159(r),176(r),175(r),187(r) 55(r),65(r),153(r),144(r) 172(r),151(r),54(r),106(r) 133(r),110(r),109(r),185(r) 136(r),170(r),61(r),135(r) 171(r),63(r) 179. RY*( 1) H 26 0.00445 0.63087 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.76666 ( 99.4223%) Rydberg non-Lewis 0.00445 ( 0.5777%) ------------------------------- Total unit 2 0.77111 (100.0000%) Charge unit 2 0.22889 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C11H14O1\AVANAARTSEN\12-Apr-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C11H14O\\0,1\C\C,1,1.54\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,-180 .,0\C,4,1.4245,3,120.,2,0.,0\C,5,1.4245,4,120.,3,0.,0\C,6,1.4245,5,120 .,4,0.,0\H,7,1.09,6,120.,5,-180.,0\H,6,1.09,5,120.,4,-180.,0\H,5,1.09, 4,120.,3,180.,0\C,4,1.54,5,120.,6,-180.,0\H,11,1.09,4,109.47122063,5,- 180.,0\H,11,1.09,4,109.47122063,5,-60.,0\H,11,1.09,4,109.47122063,5,60 .,0\O,3,1.5,4,120.,5,180.,0\C,15,1.5,3,120.,4,-179.9999991,0\C,16,1.54 ,15,109.47122063,3,-23.84853754,0\C,17,1.309,16,120.,15,-60.,0\H,18,1. 09,17,120.,16,180.,0\H,18,1.09,17,120.,16,-0.00000121,0\H,17,1.09,16,1 20.,15,120.,0\H,16,1.09,17,109.47122063,18,180.,0\H,16,1.09,17,109.471 22063,18,60.,0\H,1,1.09,2,109.47122063,3,-180.,0\H,1,1.09,2,109.471220 63,3,-60.,0\H,1,1.09,2,109.47122063,3,60.,0\\Version=ES64L-G16RevB.01\ State=1-A\HF=-502.0211472\RMSD=4.441e-09\Dipole=-0.3224358,0.6853015,- 0.2321031\Quadrupole=3.5536109,-5.9408235,2.3872126,0.3666143,0.644637 9,-3.618622\PG=C01 [X(C11H14O1)]\\@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 5 minutes 0.2 seconds. Elapsed time: 0 days 0 hours 5 minutes 0.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 22:02:06 2019.