Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610702/Gau-4237.inp" -scrdir="/scratch/webmo-5066/610702/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4238. 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 2 B6 3 A5 4 D4 0 O 7 B7 2 A6 3 D5 0 C 8 B8 7 A7 2 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 10 B13 9 A12 8 D11 0 H 9 B14 10 A13 11 D12 0 H 9 B15 10 A14 11 D13 0 C 6 B16 7 A15 2 D14 0 H 17 B17 6 A16 7 D15 0 H 17 B18 6 A17 7 D16 0 H 17 B19 6 A18 7 D17 0 H 5 B20 6 A19 7 D18 0 H 4 B21 5 A20 6 D19 0 H 3 B22 2 A21 7 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 1.51519 B2 1.34359 B3 1.33993 B4 1.33823 B5 1.34473 B6 1.35234 B7 1.37354 B8 1.42032 B9 1.50545 B10 1.33985 B11 1.10164 B12 1.10249 B13 1.10474 B14 1.11697 B15 1.11578 B16 1.51519 B17 1.11327 B18 1.11313 B19 1.11386 B20 1.1038 B21 1.10497 B22 1.10241 B23 1.11345 B24 1.11312 B25 1.11286 A1 118.32379 A2 120.98818 A3 118.87811 A4 120.92319 A5 120.23779 A6 120.96228 A7 113.00492 A8 110.54881 A9 122.43878 A10 121.40859 A11 120.66742 A12 117.60952 A13 110.41857 A14 108.92019 A15 121.00738 A16 112.71739 A17 112.64377 A18 109.18004 A19 120.28964 A20 120.57611 A21 120.05482 A22 109.79961 A23 111.63483 A24 113.05212 D1 -179.60228 D2 2.32938 D3 -1.65419 D4 1.19973 D5 -179.85345 D6 -82.72893 D7 -165.80989 D8 105.36849 D9 179.82015 D10 -0.47128 D11 -74.18648 D12 -15.45369 D13 -133.47301 D14 -175.53671 D15 -156.72964 D16 -36.11833 D17 84.04915 D18 177.61062 D19 179.73215 D20 -178.41079 D21 -85.98767 D22 33.88502 D23 152.61535 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 1.515187 3 6 0 1.182739 0.000000 2.152660 4 6 0 1.245040 -0.007974 3.491122 5 6 0 0.105669 -0.063631 4.190830 6 6 0 -1.086841 -0.077717 3.569533 7 6 0 -1.153763 0.016354 2.220442 8 8 0 -2.371028 0.013584 1.584138 9 6 0 -2.779417 1.306626 1.161567 10 6 0 -4.238874 1.305430 0.792285 11 6 0 -5.179037 1.850046 1.576297 12 1 0 -6.242236 1.842208 1.287913 13 1 0 -4.908185 2.317658 2.537265 14 1 0 -4.525375 0.826398 -0.161074 15 1 0 -2.586040 2.037751 1.983573 16 1 0 -2.182273 1.627859 0.275450 17 6 0 -2.345006 -0.166055 4.409185 18 1 0 -2.186063 0.170046 5.458534 19 1 0 -3.176733 0.451036 4.001164 20 1 0 -2.685684 -1.225842 4.447566 21 1 0 0.159829 -0.100599 5.292680 22 1 0 2.221696 0.007762 4.007706 23 1 0 2.121433 0.013109 1.574741 24 1 0 0.073303 1.045055 -0.377159 25 1 0 0.858964 -0.576874 -0.410394 26 1 0 -0.909248 -0.471001 -0.435762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515187 0.000000 3 C 2.456179 1.343593 0.000000 4 C 3.706497 2.335488 1.339935 0.000000 5 C 4.192644 2.678485 2.306137 1.338228 0.000000 6 C 3.732134 2.325425 2.676670 2.334240 1.344726 7 C 2.502358 1.352339 2.337542 2.714677 2.339871 8 O 2.851570 2.372070 3.598981 4.088154 3.596503 9 C 3.283546 3.091517 4.288149 4.832313 4.402017 10 C 4.505543 4.493861 5.740091 6.251564 5.683263 11 C 5.720997 5.499893 6.650342 6.956116 6.198875 12 H 6.634603 6.512365 7.698816 8.021010 7.235678 13 H 5.991622 5.523265 6.528308 6.646847 5.791678 14 H 4.603031 4.896100 6.214407 6.879854 6.416991 15 H 3.843773 3.325570 4.287740 4.597267 4.066089 16 H 2.736442 2.991520 4.182959 4.976240 4.840043 17 C 4.996753 3.728519 4.190998 3.708943 2.462514 18 H 5.882464 4.511959 4.722981 3.959150 2.629394 19 H 5.128779 4.058959 4.756616 4.474696 3.327915 20 H 5.338205 4.161062 4.661972 4.224758 3.034518 21 H 5.296048 3.782211 3.303966 2.105201 1.103800 22 H 4.582325 3.338959 2.126191 1.104973 2.125136 23 H 2.642056 2.122309 1.102410 2.107374 3.303500 24 H 1.113447 2.162981 2.953468 4.176773 4.700719 25 H 1.113115 2.185970 2.647047 3.961632 4.690643 26 H 1.112862 2.203355 3.361276 4.502861 4.754088 6 7 8 9 10 6 C 0.000000 7 C 1.354022 0.000000 8 O 2.366277 1.373545 0.000000 9 C 3.252617 2.329972 1.420319 0.000000 10 C 4.422840 3.635830 2.405149 1.505451 0.000000 11 C 4.943210 4.469919 3.355229 2.495091 1.339846 12 H 5.955670 5.485974 4.291604 3.506269 2.132426 13 H 4.626669 4.414981 3.557298 2.728806 2.125450 14 H 5.153481 4.206608 2.889228 2.242402 1.104739 15 H 3.039420 2.488689 2.074374 1.116974 2.165022 16 H 3.867809 2.727229 2.086666 1.115785 2.144921 17 C 1.515190 2.498586 2.830873 3.592287 4.339812 18 H 2.199546 3.402133 3.881964 4.484174 5.222740 19 H 2.198530 2.729895 2.585061 2.992191 3.486407 20 H 2.155327 2.974881 3.135986 4.149695 4.709651 21 H 2.126957 3.343329 4.491277 5.261706 6.448183 22 H 3.338520 3.819439 5.192960 5.899041 7.332246 23 H 3.778950 3.338240 4.492471 5.085492 6.537264 24 H 4.264145 3.051467 3.299299 3.251786 4.475519 25 H 4.458153 3.365157 3.841829 4.388218 5.565739 26 H 4.028473 2.711589 2.540003 3.034625 3.968653 11 12 13 14 15 11 C 0.000000 12 H 1.101644 0.000000 13 H 1.102489 1.888551 0.000000 14 H 2.119808 2.465573 3.106676 0.000000 15 H 2.631490 3.726922 2.403597 3.134949 0.000000 16 H 3.274471 4.189788 3.608632 2.514561 1.802421 17 C 4.485716 5.381808 4.030236 5.160062 3.286100 18 H 5.181898 6.053325 4.533872 6.122351 3.965307 19 H 3.441864 4.323702 2.936869 4.391350 2.633867 20 H 4.891021 5.660865 4.598385 5.369890 4.090505 21 H 6.791172 7.797377 6.255001 7.249406 4.802346 22 H 8.004787 9.077478 7.637605 7.973196 5.597526 23 H 7.528027 8.566144 7.460088 6.917697 5.140682 24 H 5.661367 6.579815 5.910043 4.608942 3.691966 25 H 6.803994 7.691765 7.094153 5.569778 4.943217 26 H 5.259917 6.063229 5.710254 3.851631 3.867641 16 17 18 19 20 16 H 0.000000 17 C 4.509144 0.000000 18 H 5.384199 1.113266 0.000000 19 H 4.031725 1.113127 1.784464 0.000000 20 H 5.079723 1.113859 1.794486 1.803420 0.000000 21 H 5.800483 2.656887 2.367270 3.620078 3.174482 22 H 5.995781 4.587610 4.643229 5.416601 5.079138 23 H 4.776762 5.292943 5.801982 5.843789 5.735547 24 H 2.419336 5.497645 6.318679 5.485008 6.003913 25 H 3.818423 5.801943 6.653901 6.066737 6.048592 26 H 2.555705 5.062401 6.064975 5.067341 5.250943 21 22 23 24 25 21 H 0.000000 22 H 2.431912 0.000000 23 H 4.205221 2.435036 0.000000 24 H 5.785075 4.991855 3.011588 0.000000 25 H 5.765473 4.660305 2.425422 1.802504 0.000000 26 H 5.839107 5.456778 3.668993 1.807559 1.771561 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 0.820893 -2.511566 0.284355 2 6 0 1.252071 -1.071972 0.090843 3 6 0 2.520967 -0.830831 -0.279288 4 6 0 2.961302 0.422035 -0.457772 5 6 0 2.127903 1.440665 -0.215503 6 6 0 0.858448 1.218580 0.168488 7 6 0 0.387482 -0.047090 0.266693 8 8 0 -0.912076 -0.276346 0.647764 9 6 0 -1.758619 -0.613985 -0.441580 10 6 0 -3.205304 -0.514972 -0.037002 11 6 0 -3.994396 0.493567 -0.431172 12 1 0 -5.051912 0.547633 -0.127271 13 1 0 -3.598751 1.300686 -1.069535 14 1 0 -3.610073 -1.309490 0.615187 15 1 0 -1.545244 0.072342 -1.296598 16 1 0 -1.548876 -1.655345 -0.782978 17 6 0 -0.035487 2.408354 0.453298 18 1 0 0.318089 3.340243 -0.042613 19 1 0 -1.083756 2.247435 0.115229 20 1 0 -0.050297 2.600651 1.550333 21 1 0 2.501286 2.472624 -0.333910 22 1 0 4.002041 0.611080 -0.777284 23 1 0 3.216050 -1.669858 -0.447223 24 1 0 0.497449 -2.942626 -0.689983 25 1 0 1.650396 -3.138555 0.681638 26 1 0 -0.011358 -2.622760 1.014736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5898899 0.6635590 0.4949689 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 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 **** 9 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 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 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 686.9157045283 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= 2.50D-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) = -502.770177183 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0084 ********************************************************************** 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 -- -19.15528 -10.24184 -10.21856 -10.19686 -10.19323 Alpha occ. eigenvalues -- -10.18139 -10.17856 -10.17714 -10.17702 -10.16917 Alpha occ. eigenvalues -- -10.16791 -10.16763 -1.05097 -0.87382 -0.78998 Alpha occ. eigenvalues -- -0.78278 -0.75184 -0.69700 -0.67274 -0.66715 Alpha occ. eigenvalues -- -0.58527 -0.57779 -0.56109 -0.51752 -0.49561 Alpha occ. eigenvalues -- -0.47108 -0.46704 -0.45533 -0.41942 -0.41494 Alpha occ. eigenvalues -- -0.40481 -0.39853 -0.39387 -0.38845 -0.38356 Alpha occ. eigenvalues -- -0.36256 -0.35206 -0.34801 -0.33226 -0.32460 Alpha occ. eigenvalues -- -0.27054 -0.26595 -0.23789 -0.23441 Alpha virt. eigenvalues -- 0.00262 0.01780 0.02155 0.08855 0.09777 Alpha virt. eigenvalues -- 0.10647 0.12257 0.13486 0.14222 0.15614 Alpha virt. eigenvalues -- 0.16491 0.17004 0.17378 0.17884 0.18103 Alpha virt. eigenvalues -- 0.18962 0.20446 0.21618 0.23788 0.24146 Alpha virt. eigenvalues -- 0.26699 0.28953 0.29845 0.35720 0.36110 Alpha virt. eigenvalues -- 0.36898 0.38851 0.40482 0.48888 0.50067 Alpha virt. eigenvalues -- 0.51708 0.52457 0.53334 0.54038 0.55248 Alpha virt. eigenvalues -- 0.56382 0.56923 0.57773 0.59393 0.60148 Alpha virt. eigenvalues -- 0.60646 0.62784 0.63169 0.64316 0.64791 Alpha virt. eigenvalues -- 0.66015 0.66942 0.67553 0.68548 0.70856 Alpha virt. eigenvalues -- 0.72202 0.74581 0.75821 0.76399 0.79038 Alpha virt. eigenvalues -- 0.79618 0.82626 0.82766 0.84069 0.85638 Alpha virt. eigenvalues -- 0.86351 0.86720 0.88057 0.89044 0.90030 Alpha virt. eigenvalues -- 0.90945 0.92624 0.93160 0.94073 0.95712 Alpha virt. eigenvalues -- 0.97579 0.99043 1.00270 1.01745 1.03862 Alpha virt. eigenvalues -- 1.07317 1.10678 1.13206 1.14402 1.14823 Alpha virt. eigenvalues -- 1.19014 1.23169 1.23717 1.26322 1.31326 Alpha virt. eigenvalues -- 1.33737 1.35373 1.37582 1.41046 1.43411 Alpha virt. eigenvalues -- 1.43967 1.44987 1.46618 1.49007 1.52055 Alpha virt. eigenvalues -- 1.57184 1.57752 1.61344 1.67811 1.73738 Alpha virt. eigenvalues -- 1.76487 1.81275 1.82589 1.85519 1.86574 Alpha virt. eigenvalues -- 1.87269 1.87824 1.92023 1.93591 1.93988 Alpha virt. eigenvalues -- 1.95187 1.97142 1.98220 1.99574 2.03128 Alpha virt. eigenvalues -- 2.07013 2.12117 2.13346 2.15983 2.17118 Alpha virt. eigenvalues -- 2.17932 2.21040 2.22265 2.24957 2.27811 Alpha virt. eigenvalues -- 2.28005 2.30564 2.32285 2.34341 2.35994 Alpha virt. eigenvalues -- 2.36851 2.38263 2.39930 2.42181 2.43406 Alpha virt. eigenvalues -- 2.47783 2.52736 2.63422 2.64071 2.67740 Alpha virt. eigenvalues -- 2.75256 2.77205 2.78386 2.83378 2.88228 Alpha virt. eigenvalues -- 2.88736 2.91233 2.93325 2.96038 3.15054 Alpha virt. eigenvalues -- 3.25076 3.58119 4.07994 4.12326 4.14448 Alpha virt. eigenvalues -- 4.14770 4.20070 4.23964 4.26740 4.40021 Alpha virt. eigenvalues -- 4.43697 4.45391 4.56453 4.85682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15528 -10.24184 -10.21856 -10.19686 -10.19323 1 1 C 1S 0.00001 -0.00004 -0.00003 -0.00001 0.00001 2 2S 0.00005 -0.00006 -0.00015 -0.00001 0.00001 3 2PX -0.00004 0.00003 0.00004 -0.00000 -0.00000 4 2PY -0.00003 0.00002 0.00010 0.00003 -0.00000 5 2PZ 0.00000 0.00006 -0.00005 0.00000 0.00000 6 3S -0.00158 0.00137 0.00300 0.00049 -0.00010 7 3PX -0.00032 0.00028 0.00074 -0.00010 0.00003 8 3PY -0.00075 0.00037 0.00102 0.00017 -0.00003 9 3PZ 0.00015 -0.00054 -0.00006 0.00001 -0.00001 10 4XX 0.00002 -0.00005 0.00004 -0.00002 0.00001 11 4YY -0.00000 -0.00002 0.00006 0.00001 0.00000 12 4ZZ 0.00002 -0.00001 -0.00003 0.00001 0.00000 13 4XY -0.00004 0.00004 0.00003 -0.00001 0.00000 14 4XZ 0.00001 -0.00000 -0.00002 0.00001 -0.00000 15 4YZ 0.00001 -0.00002 -0.00002 0.00000 -0.00000 16 2 C 1S 0.00001 -0.00004 0.00872 -0.00001 -0.00001 17 2S 0.00019 -0.00009 -0.00041 0.00004 -0.00001 18 2PX 0.00003 0.00001 0.00012 0.00000 0.00000 19 2PY 0.00004 -0.00002 -0.00036 -0.00002 0.00000 20 2PZ -0.00002 0.00001 -0.00001 0.00002 -0.00000 21 3S -0.00355 0.00266 0.01454 -0.00026 0.00010 22 3PX -0.00090 0.00029 0.00006 0.00152 -0.00020 23 3PY -0.00370 0.00273 0.00982 0.00021 -0.00001 24 3PZ 0.00055 0.00013 -0.00073 -0.00044 0.00006 25 4XX -0.00010 -0.00008 -0.00042 -0.00005 0.00000 26 4YY -0.00008 0.00004 -0.00027 -0.00001 -0.00000 27 4ZZ 0.00001 -0.00005 -0.00031 0.00000 -0.00000 28 4XY 0.00004 -0.00003 0.00000 0.00004 -0.00000 29 4XZ 0.00004 -0.00001 0.00003 0.00001 -0.00000 30 4YZ 0.00002 0.00003 -0.00004 0.00000 0.00000 31 3 C 1S -0.00000 0.00000 0.00011 -0.00000 0.00000 32 2S -0.00004 0.00001 0.00015 0.00000 0.00000 33 2PX -0.00007 0.00002 0.00008 0.00001 -0.00000 34 2PY -0.00000 -0.00001 0.00001 -0.00001 0.00000 35 2PZ 0.00002 -0.00001 0.00000 -0.00001 -0.00000 36 3S 0.00267 -0.00145 -0.00769 -0.00102 0.00010 37 3PX -0.00091 0.00045 0.00248 0.00050 -0.00005 38 3PY 0.00122 -0.00084 -0.00392 0.00025 -0.00004 39 3PZ 0.00019 -0.00018 -0.00056 -0.00014 0.00002 40 4XX 0.00005 0.00001 0.00010 -0.00000 0.00000 41 4YY 0.00001 0.00001 0.00003 0.00000 0.00000 42 4ZZ 0.00001 -0.00001 0.00004 -0.00000 0.00000 43 4XY 0.00001 0.00001 -0.00000 -0.00000 0.00000 44 4XZ -0.00001 0.00000 -0.00002 -0.00000 0.00000 45 4YZ 0.00000 -0.00000 -0.00002 0.00000 0.00000 46 4 C 1S 0.00001 -0.00001 -0.00013 -0.00001 0.00000 47 2S 0.00009 -0.00004 -0.00031 -0.00002 0.00000 48 2PX 0.00000 -0.00000 0.00001 0.00001 -0.00000 49 2PY -0.00000 0.00000 -0.00000 0.00001 -0.00000 50 2PZ -0.00001 -0.00001 0.00002 -0.00000 -0.00000 51 3S -0.00226 0.00130 0.00741 0.00032 -0.00003 52 3PX 0.00111 -0.00057 -0.00356 -0.00030 0.00002 53 3PY 0.00025 -0.00020 -0.00081 0.00019 -0.00004 54 3PZ -0.00031 0.00026 0.00107 0.00009 -0.00000 55 4XX 0.00001 -0.00001 -0.00002 -0.00000 0.00000 56 4YY -0.00003 0.00001 0.00002 0.00000 -0.00000 57 4ZZ 0.00003 -0.00001 -0.00009 -0.00001 0.00000 58 4XY 0.00001 -0.00000 -0.00001 -0.00000 0.00000 59 4XZ 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 60 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 61 5 C 1S -0.00000 0.00000 0.00011 0.00001 -0.00000 62 2S -0.00005 0.00002 0.00015 0.00001 0.00000 63 2PX -0.00008 0.00004 0.00007 0.00002 -0.00000 64 2PY -0.00002 0.00001 0.00003 0.00000 -0.00000 65 2PZ 0.00002 -0.00001 0.00000 -0.00000 0.00000 66 3S 0.00293 -0.00189 -0.00787 -0.00071 0.00003 67 3PX -0.00064 0.00043 0.00138 0.00000 0.00004 68 3PY -0.00145 0.00079 0.00431 0.00045 -0.00005 69 3PZ 0.00018 -0.00030 -0.00042 -0.00002 -0.00002 70 4XX 0.00005 0.00000 0.00009 -0.00000 -0.00000 71 4YY 0.00001 0.00000 0.00004 0.00000 0.00000 72 4ZZ 0.00001 -0.00002 0.00004 0.00000 0.00000 73 4XY 0.00001 -0.00000 0.00003 -0.00000 -0.00000 74 4XZ -0.00001 0.00002 -0.00003 0.00000 0.00000 75 4YZ -0.00001 0.00001 0.00001 0.00000 -0.00000 76 6 C 1S 0.00001 0.00001 0.00862 -0.00002 0.00000 77 2S 0.00017 0.00002 -0.00038 -0.00006 0.00000 78 2PX 0.00005 -0.00006 0.00001 -0.00002 0.00000 79 2PY -0.00002 0.00001 0.00039 -0.00000 0.00000 80 2PZ -0.00003 -0.00002 0.00003 0.00000 -0.00000 81 3S -0.00309 0.00189 0.01367 0.00184 -0.00017 82 3PX -0.00260 0.00207 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0.000020 -0.077754 -0.001619 6 C -0.000029 -0.000010 0.006623 -0.001031 0.317546 -0.030595 7 C -0.000038 0.000046 0.003562 -0.003122 -0.055119 0.003191 8 O 0.000138 0.001832 -0.044640 -0.045514 -0.003009 0.000411 9 C -0.011630 -0.047415 0.351699 0.347364 -0.000977 -0.000001 10 C -0.036503 0.367053 -0.038508 -0.033272 -0.000602 -0.000002 11 C 0.367639 -0.045102 -0.007027 0.003185 -0.000389 0.000005 12 H -0.038808 -0.006769 0.000142 -0.000259 0.000003 -0.000000 13 H 0.562306 0.005356 0.006675 0.000179 -0.000045 0.000002 14 H 0.005356 0.584380 0.004850 -0.004177 -0.000003 -0.000000 15 H 0.006675 0.004850 0.637057 -0.053650 0.000663 -0.000071 16 H 0.000179 -0.004177 -0.053650 0.651361 0.000151 0.000003 17 C -0.000045 -0.000003 0.000663 0.000151 5.254203 0.359047 18 H 0.000002 -0.000000 -0.000071 0.000003 0.359047 0.579690 19 H 0.001338 0.000012 -0.000803 0.000147 0.357794 -0.029989 20 H -0.000007 0.000000 0.000073 -0.000002 0.360612 -0.030066 21 H 0.000000 0.000000 0.000012 -0.000001 -0.013809 0.005815 22 H 0.000000 0.000000 -0.000000 0.000000 -0.000265 -0.000014 23 H 0.000000 -0.000000 -0.000003 0.000014 0.000019 -0.000000 24 H 0.000000 0.000005 -0.000030 0.003166 0.000005 -0.000000 25 H 0.000000 -0.000000 -0.000002 -0.000022 0.000003 -0.000000 26 H 0.000000 0.000123 0.000352 -0.001846 -0.000003 -0.000000 19 20 21 22 23 24 1 C -0.000003 0.000008 0.000018 -0.000270 -0.013371 0.355270 2 C 0.000246 -0.000395 0.000880 0.003484 -0.044467 -0.023422 3 C 0.000007 0.000054 0.005801 -0.038810 0.352912 -0.001463 4 C -0.000225 -0.000261 -0.048448 0.347869 -0.047451 -0.000249 5 C 0.002919 -0.001496 0.352094 -0.038476 0.005722 0.000053 6 C -0.024885 -0.023746 -0.041474 0.003458 0.000948 -0.000401 7 C -0.004779 -0.003577 0.005154 0.002057 0.005065 -0.003152 8 O 0.004201 0.000728 -0.000071 0.000004 -0.000071 0.000240 9 C 0.001800 -0.000129 -0.000003 0.000000 -0.000008 -0.000433 10 C 0.000456 0.000026 -0.000000 0.000000 -0.000000 -0.000031 11 C 0.001524 0.000007 -0.000000 0.000000 -0.000000 -0.000000 12 H -0.000018 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 H 0.001338 -0.000007 0.000000 0.000000 0.000000 0.000000 14 H 0.000012 0.000000 0.000000 0.000000 -0.000000 0.000005 15 H -0.000803 0.000073 0.000012 -0.000000 -0.000003 -0.000030 16 H 0.000147 -0.000002 -0.000001 0.000000 0.000014 0.003166 17 C 0.357794 0.360612 -0.013809 -0.000265 0.000019 0.000005 18 H -0.029989 -0.030066 0.005815 -0.000014 -0.000000 -0.000000 19 H 0.561312 -0.026964 0.000133 0.000003 -0.000000 -0.000001 20 H -0.026964 0.561165 0.000749 0.000004 -0.000000 0.000000 21 H 0.000133 0.000749 0.624353 -0.006707 -0.000303 -0.000000 22 H 0.000003 0.000004 -0.006707 0.616488 -0.006685 0.000003 23 H -0.000000 -0.000000 -0.000303 -0.006685 0.626432 0.001183 24 H -0.000001 0.000000 -0.000000 0.000003 0.001183 0.572841 25 H 0.000000 -0.000000 -0.000000 -0.000013 0.005171 -0.028202 26 H 0.000001 -0.000001 -0.000000 0.000003 0.000107 -0.030163 25 26 1 C 0.361333 0.362109 2 C -0.028964 -0.028466 3 C -0.001955 0.003114 4 C 0.000200 -0.000188 5 C 0.000016 -0.000011 6 C -0.000175 0.000315 7 C 0.002323 -0.003946 8 O 0.000253 0.010593 9 C 0.000139 -0.001749 10 C 0.000001 0.000008 11 C 0.000000 -0.000001 12 H -0.000000 0.000000 13 H 0.000000 0.000000 14 H -0.000000 0.000123 15 H -0.000002 0.000352 16 H -0.000022 -0.001846 17 C 0.000003 -0.000003 18 H -0.000000 -0.000000 19 H 0.000000 0.000001 20 H -0.000000 -0.000001 21 H -0.000000 -0.000000 22 H -0.000013 0.000003 23 H 0.005171 0.000107 24 H -0.028202 -0.030163 25 H 0.567107 -0.028661 26 H -0.028661 0.552968 Mulliken charges: 1 1 C -0.537398 2 C 0.191088 3 C -0.205361 4 C -0.109100 5 C -0.207392 6 C 0.176142 7 C 0.225227 8 O -0.534753 9 C -0.074630 10 C -0.057201 11 C -0.323863 12 H 0.146246 13 H 0.143428 14 H 0.139821 15 H 0.132710 16 H 0.132514 17 C -0.520512 18 H 0.144014 19 H 0.155774 20 H 0.163219 21 H 0.115805 22 H 0.117867 23 H 0.114785 24 H 0.154781 25 H 0.151447 26 H 0.165341 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065829 2 C 0.191088 3 C -0.090576 4 C 0.008768 5 C -0.091586 6 C 0.176142 7 C 0.225227 8 O -0.534753 9 C 0.190594 10 C 0.082620 11 C -0.034190 17 C -0.057505 Electronic spatial extent (au): = 2325.0803 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4188 Y= -0.2248 Z= -0.9805 Tot= 1.0896 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3401 YY= -67.4806 ZZ= -74.4000 XY= 0.0627 XZ= 0.0230 YZ= -0.7919 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0668 YY= 1.9263 ZZ= -4.9931 XY= 0.0627 XZ= 0.0230 YZ= -0.7919 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1699 YYY= -0.3097 ZZZ= 4.6098 XYY= 1.8191 XXY= 0.1564 XXZ= -1.3322 XZZ= -1.9008 YZZ= -0.2482 YYZ= 0.7357 XYZ= 3.1785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1940.9724 YYYY= -923.5233 ZZZZ= -163.0800 XXXY= -11.8174 XXXZ= -47.4868 YYYX= 7.4774 YYYZ= -6.3492 ZZZX= -0.9376 ZZZY= 1.2755 XXYY= -485.2728 XXZZ= -398.3350 YYZZ= -180.4464 XXYZ= -20.3703 YYXZ= -1.3433 ZZXY= -1.6657 N-N= 6.869157045283D+02 E-N=-2.540788709047D+03 KE= 4.985727559087D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.155279 29.022983 2 O -10.241844 15.887488 3 O -10.218560 15.880687 4 O -10.196864 15.880031 5 O -10.193232 15.881886 6 O -10.181389 15.883135 7 O -10.178559 15.883040 8 O -10.177143 15.876871 9 O -10.177015 15.876366 10 O -10.169173 15.868152 11 O -10.167906 15.875857 12 O -10.167629 15.884837 13 O -1.050968 2.471260 14 O -0.873816 1.583343 15 O -0.789982 1.571172 16 O -0.782778 1.544941 17 O -0.751843 1.691993 18 O -0.697004 1.503701 19 O -0.672743 1.518322 20 O -0.667148 1.573267 21 O -0.585268 1.621011 22 O -0.577795 1.493643 23 O -0.561092 1.290889 24 O -0.517515 1.432653 25 O -0.495606 1.252774 26 O -0.471077 1.262239 27 O -0.467040 1.281386 28 O -0.455335 1.296354 29 O -0.419424 0.994083 30 O -0.414936 1.254636 31 O -0.404814 1.117130 32 O -0.398527 1.316348 33 O -0.393867 1.329264 34 O -0.388455 1.081311 35 O -0.383562 1.424981 36 O -0.362565 1.165423 37 O -0.352065 1.248841 38 O -0.348009 1.196885 39 O -0.332265 1.505792 40 O -0.324598 1.654349 41 O -0.270542 1.227814 42 O -0.265946 2.085261 43 O -0.237886 1.196171 44 O -0.234413 1.397810 45 V 0.002623 1.407031 46 V 0.017796 1.360415 47 V 0.021552 1.459893 48 V 0.088551 0.978098 49 V 0.097765 1.032200 50 V 0.106472 0.961515 51 V 0.122566 1.070984 52 V 0.134856 1.052847 53 V 0.142220 1.136369 54 V 0.156137 1.057522 55 V 0.164909 1.120378 56 V 0.170044 1.277038 57 V 0.173783 1.214813 58 V 0.178844 1.127548 59 V 0.181032 1.465887 60 V 0.189617 1.288166 61 V 0.204461 1.219171 62 V 0.216176 1.583220 63 V 0.237882 1.556690 64 V 0.241463 1.585907 65 V 0.266993 1.622856 66 V 0.289533 2.026543 67 V 0.298453 1.615282 68 V 0.357196 1.434603 69 V 0.361097 1.321989 70 V 0.368978 1.792028 71 V 0.388515 1.786220 72 V 0.404816 2.040457 73 V 0.488875 1.620306 74 V 0.500674 2.110456 75 V 0.517076 2.101385 76 V 0.524569 2.302908 77 V 0.533335 2.044910 78 V 0.540377 2.059151 79 V 0.552484 1.840263 80 V 0.563816 2.172558 81 V 0.569226 2.013432 82 V 0.577730 2.023651 83 V 0.593929 1.969909 84 V 0.601484 1.929472 85 V 0.606457 1.897778 86 V 0.627835 2.134600 87 V 0.631692 2.235172 88 V 0.643159 2.120341 89 V 0.647908 2.283754 90 V 0.660151 2.213529 91 V 0.669419 2.147633 92 V 0.675529 2.341756 93 V 0.685476 2.368339 94 V 0.708556 2.074653 95 V 0.722016 2.518273 96 V 0.745807 2.218165 97 V 0.758206 2.326742 98 V 0.763989 2.486016 99 V 0.790384 2.502135 100 V 0.796177 2.528031 101 V 0.826258 2.526917 102 V 0.827664 2.581510 103 V 0.840691 2.758186 104 V 0.856379 2.939408 105 V 0.863514 2.630583 106 V 0.867203 2.678215 107 V 0.880568 2.499384 108 V 0.890439 2.635163 109 V 0.900299 2.489257 110 V 0.909448 2.517107 111 V 0.926242 2.472681 112 V 0.931602 2.542498 113 V 0.940726 2.523709 114 V 0.957118 2.574046 115 V 0.975789 2.665126 116 V 0.990430 2.702107 117 V 1.002702 2.649284 118 V 1.017445 2.594471 119 V 1.038625 2.505485 120 V 1.073174 2.499427 121 V 1.106780 2.493581 122 V 1.132057 2.393523 123 V 1.144017 2.533295 124 V 1.148235 2.329831 125 V 1.190143 2.477949 126 V 1.231687 2.547659 127 V 1.237166 2.644437 128 V 1.263221 2.676144 129 V 1.313256 2.528055 130 V 1.337374 2.661380 131 V 1.353732 2.663173 132 V 1.375815 2.519804 133 V 1.410457 2.618946 134 V 1.434109 2.632881 135 V 1.439671 2.650363 136 V 1.449868 2.635464 137 V 1.466176 2.690938 138 V 1.490066 2.683624 139 V 1.520551 2.730103 140 V 1.571840 2.854873 141 V 1.577516 2.878728 142 V 1.613440 2.794585 143 V 1.678114 2.851880 144 V 1.737383 2.936061 145 V 1.764865 2.997834 146 V 1.812754 3.284074 147 V 1.825893 3.191766 148 V 1.855194 3.255227 149 V 1.865736 3.191290 150 V 1.872686 3.254662 151 V 1.878243 3.305260 152 V 1.920231 3.123041 153 V 1.935915 3.331869 154 V 1.939885 3.206709 155 V 1.951875 3.199597 156 V 1.971424 3.331595 157 V 1.982198 3.294255 158 V 1.995740 3.313019 159 V 2.031280 3.359015 160 V 2.070133 3.384340 161 V 2.121172 3.710237 162 V 2.133460 3.659838 163 V 2.159830 3.581778 164 V 2.171179 3.516225 165 V 2.179322 3.478671 166 V 2.210399 3.602948 167 V 2.222647 3.696670 168 V 2.249567 3.665187 169 V 2.278115 3.667508 170 V 2.280051 3.622158 171 V 2.305642 3.853736 172 V 2.322853 3.698816 173 V 2.343414 3.736137 174 V 2.359938 3.706000 175 V 2.368512 3.819754 176 V 2.382631 3.734659 177 V 2.399299 3.809023 178 V 2.421810 3.799823 179 V 2.434065 3.878062 180 V 2.477831 3.847731 181 V 2.527360 3.920989 182 V 2.634215 4.255385 183 V 2.640708 4.242915 184 V 2.677399 4.394416 185 V 2.752564 4.392784 186 V 2.772046 4.628373 187 V 2.783863 4.223862 188 V 2.833780 4.658902 189 V 2.882277 4.692200 190 V 2.887360 4.677527 191 V 2.912331 4.624111 192 V 2.933251 4.706058 193 V 2.960376 4.742418 194 V 3.150537 5.008369 195 V 3.250757 5.233589 196 V 3.581186 5.530098 197 V 4.079943 10.298320 198 V 4.123264 10.243196 199 V 4.144479 10.278321 200 V 4.147697 10.294646 201 V 4.200695 10.212696 202 V 4.239639 10.255209 203 V 4.267399 10.231827 204 V 4.400214 10.241845 205 V 4.436973 10.255816 206 V 4.453910 10.223512 207 V 4.564535 11.346650 208 V 4.856818 10.804286 Total kinetic energy from orbitals= 4.985727559087D+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) 1.99942 -10.05290 2 C 1 S Val( 2S) 1.10312 -0.25462 3 C 1 S Ryd( 3S) 0.00028 1.31173 4 C 1 S Ryd( 4S) 0.00001 4.22947 5 C 1 px Val( 2p) 1.24399 -0.08700 6 C 1 px Ryd( 3p) 0.00259 0.71848 7 C 1 py Val( 2p) 1.09498 -0.06633 8 C 1 py Ryd( 3p) 0.00152 0.56323 9 C 1 pz Val( 2p) 1.24309 -0.08465 10 C 1 pz Ryd( 3p) 0.00056 0.67512 11 C 1 dxy Ryd( 3d) 0.00068 2.17548 12 C 1 dxz Ryd( 3d) 0.00087 2.13048 13 C 1 dyz Ryd( 3d) 0.00061 1.96002 14 C 1 dx2y2 Ryd( 3d) 0.00056 2.17383 15 C 1 dz2 Ryd( 3d) 0.00057 2.05050 16 C 2 S Cor( 1S) 1.99882 -10.01147 17 C 2 S Val( 2S) 0.86150 -0.09325 18 C 2 S Ryd( 3S) 0.00084 1.09071 19 C 2 S Ryd( 4S) 0.00010 4.17523 20 C 2 px Val( 2p) 1.10165 -0.02893 21 C 2 px Ryd( 3p) 0.00466 0.97930 22 C 2 py Val( 2p) 1.07697 -0.03470 23 C 2 py Ryd( 3p) 0.00439 1.24866 24 C 2 pz Val( 2p) 1.00969 -0.07746 25 C 2 pz Ryd( 3p) 0.00175 0.73969 26 C 2 dxy Ryd( 3d) 0.00080 2.48523 27 C 2 dxz Ryd( 3d) 0.00056 2.12986 28 C 2 dyz Ryd( 3d) 0.00070 1.99059 29 C 2 dx2y2 Ryd( 3d) 0.00059 2.52718 30 C 2 dz2 Ryd( 3d) 0.00040 2.31307 31 C 3 S Cor( 1S) 1.99887 -10.00293 32 C 3 S Val( 2S) 0.92004 -0.10936 33 C 3 S Ryd( 3S) 0.00085 1.42030 34 C 3 S Ryd( 4S) 0.00007 3.82062 35 C 3 px Val( 2p) 1.11895 -0.02813 36 C 3 px Ryd( 3p) 0.00433 0.89611 37 C 3 py Val( 2p) 1.15463 -0.03344 38 C 3 py Ryd( 3p) 0.00505 1.04019 39 C 3 pz Val( 2p) 1.02244 -0.08093 40 C 3 pz Ryd( 3p) 0.00102 0.65559 41 C 3 dxy Ryd( 3d) 0.00080 2.43419 42 C 3 dxz Ryd( 3d) 0.00049 2.08840 43 C 3 dyz Ryd( 3d) 0.00051 1.95569 44 C 3 dx2y2 Ryd( 3d) 0.00068 2.43726 45 C 3 dz2 Ryd( 3d) 0.00044 2.27419 46 C 4 S Cor( 1S) 1.99891 -10.00555 47 C 4 S Val( 2S) 0.92710 -0.11613 48 C 4 S Ryd( 3S) 0.00082 1.48678 49 C 4 S Ryd( 4S) 0.00003 3.76174 50 C 4 px Val( 2p) 1.18265 -0.04675 51 C 4 px Ryd( 3p) 0.00542 1.11766 52 C 4 py Val( 2p) 1.08235 -0.01067 53 C 4 py Ryd( 3p) 0.00568 0.71548 54 C 4 pz Val( 2p) 1.01878 -0.08087 55 C 4 pz Ryd( 3p) 0.00110 0.67254 56 C 4 dxy Ryd( 3d) 0.00070 2.42911 57 C 4 dxz Ryd( 3d) 0.00051 1.98032 58 C 4 dyz Ryd( 3d) 0.00060 2.04633 59 C 4 dx2y2 Ryd( 3d) 0.00074 2.42180 60 C 4 dz2 Ryd( 3d) 0.00041 2.24352 61 C 5 S Cor( 1S) 1.99886 -10.00295 62 C 5 S Val( 2S) 0.92045 -0.10953 63 C 5 S Ryd( 3S) 0.00082 1.43530 64 C 5 S Ryd( 4S) 0.00007 3.80543 65 C 5 px Val( 2p) 1.08277 -0.01878 66 C 5 px Ryd( 3p) 0.00403 0.78449 67 C 5 py Val( 2p) 1.19003 -0.04305 68 C 5 py Ryd( 3p) 0.00528 1.15368 69 C 5 pz Val( 2p) 1.02327 -0.08006 70 C 5 pz Ryd( 3p) 0.00103 0.64671 71 C 5 dxy Ryd( 3d) 0.00074 2.45001 72 C 5 dxz Ryd( 3d) 0.00051 2.15263 73 C 5 dyz Ryd( 3d) 0.00048 1.91230 74 C 5 dx2y2 Ryd( 3d) 0.00075 2.40811 75 C 5 dz2 Ryd( 3d) 0.00044 2.26684 76 C 6 S Cor( 1S) 1.99882 -10.01209 77 C 6 S Val( 2S) 0.86239 -0.09358 78 C 6 S Ryd( 3S) 0.00088 1.09828 79 C 6 S Ryd( 4S) 0.00010 4.16903 80 C 6 px Val( 2p) 1.09135 -0.03149 81 C 6 px Ryd( 3p) 0.00481 1.05338 82 C 6 py Val( 2p) 1.08617 -0.03096 83 C 6 py Ryd( 3p) 0.00444 1.18104 84 C 6 pz Val( 2p) 1.00660 -0.07605 85 C 6 pz Ryd( 3p) 0.00172 0.74011 86 C 6 dxy Ryd( 3d) 0.00061 2.49624 87 C 6 dxz Ryd( 3d) 0.00055 2.12147 88 C 6 dyz Ryd( 3d) 0.00067 2.01211 89 C 6 dx2y2 Ryd( 3d) 0.00081 2.50190 90 C 6 dz2 Ryd( 3d) 0.00043 2.31177 91 C 7 S Cor( 1S) 1.99837 -10.06368 92 C 7 S Val( 2S) 0.79230 -0.06647 93 C 7 S Ryd( 3S) 0.00109 1.42739 94 C 7 S Ryd( 4S) 0.00014 3.82376 95 C 7 px Val( 2p) 0.80612 -0.00615 96 C 7 px Ryd( 3p) 0.00662 1.17035 97 C 7 py Val( 2p) 1.08184 -0.01311 98 C 7 py Ryd( 3p) 0.00427 1.02375 99 C 7 pz Val( 2p) 0.99944 -0.08692 100 C 7 pz Ryd( 3p) 0.00372 0.73015 101 C 7 dxy Ryd( 3d) 0.00167 2.55024 102 C 7 dxz Ryd( 3d) 0.00156 2.14918 103 C 7 dyz Ryd( 3d) 0.00073 2.01820 104 C 7 dx2y2 Ryd( 3d) 0.00158 2.50981 105 C 7 dz2 Ryd( 3d) 0.00050 2.40451 106 O 8 S Cor( 1S) 1.99974 -18.94159 107 O 8 S Val( 2S) 1.59203 -0.84273 108 O 8 S Ryd( 3S) 0.00093 2.20441 109 O 8 S Ryd( 4S) 0.00012 3.48644 110 O 8 px Val( 2p) 1.41462 -0.27393 111 O 8 px Ryd( 3p) 0.00128 1.39506 112 O 8 py Val( 2p) 1.89087 -0.28738 113 O 8 py Ryd( 3p) 0.00317 1.24400 114 O 8 pz Val( 2p) 1.65138 -0.30049 115 O 8 pz Ryd( 3p) 0.00117 1.17600 116 O 8 dxy Ryd( 3d) 0.00036 2.30136 117 O 8 dxz Ryd( 3d) 0.00148 2.46208 118 O 8 dyz Ryd( 3d) 0.00140 2.05122 119 O 8 dx2y2 Ryd( 3d) 0.00064 2.54240 120 O 8 dz2 Ryd( 3d) 0.00176 2.18645 121 C 9 S Cor( 1S) 1.99920 -10.12301 122 C 9 S Val( 2S) 1.02906 -0.24783 123 C 9 S Ryd( 3S) 0.00265 1.27518 124 C 9 S Ryd( 4S) 0.00004 4.25042 125 C 9 px Val( 2p) 0.94281 -0.07261 126 C 9 px Ryd( 3p) 0.00119 0.70400 127 C 9 py Val( 2p) 1.20629 -0.09659 128 C 9 py Ryd( 3p) 0.00359 0.81461 129 C 9 pz Val( 2p) 0.93266 -0.07182 130 C 9 pz Ryd( 3p) 0.00343 0.64765 131 C 9 dxy Ryd( 3d) 0.00088 1.96925 132 C 9 dxz Ryd( 3d) 0.00167 2.16497 133 C 9 dyz Ryd( 3d) 0.00179 2.14193 134 C 9 dx2y2 Ryd( 3d) 0.00151 2.26944 135 C 9 dz2 Ryd( 3d) 0.00131 2.11688 136 C 10 S Cor( 1S) 1.99908 -10.05659 137 C 10 S Val( 2S) 0.99142 -0.20387 138 C 10 S Ryd( 3S) 0.00139 1.00514 139 C 10 S Ryd( 4S) 0.00003 4.16595 140 C 10 px Val( 2p) 1.05327 -0.05020 141 C 10 px Ryd( 3p) 0.00466 0.74991 142 C 10 py Val( 2p) 1.12210 -0.07023 143 C 10 py Ryd( 3p) 0.00362 0.77392 144 C 10 pz Val( 2p) 1.05897 -0.08672 145 C 10 pz Ryd( 3p) 0.00281 0.75282 146 C 10 dxy Ryd( 3d) 0.00057 2.26992 147 C 10 dxz Ryd( 3d) 0.00056 2.06972 148 C 10 dyz Ryd( 3d) 0.00072 2.13064 149 C 10 dx2y2 Ryd( 3d) 0.00071 2.21111 150 C 10 dz2 Ryd( 3d) 0.00035 1.99306 151 C 11 S Cor( 1S) 1.99910 -10.05668 152 C 11 S Val( 2S) 1.06803 -0.22878 153 C 11 S Ryd( 3S) 0.00075 1.09830 154 C 11 S Ryd( 4S) 0.00001 3.94210 155 C 11 px Val( 2p) 1.17567 -0.05687 156 C 11 px Ryd( 3p) 0.00335 0.79964 157 C 11 py Val( 2p) 1.09650 -0.06673 158 C 11 py Ryd( 3p) 0.00259 0.60924 159 C 11 pz Val( 2p) 1.06035 -0.09354 160 C 11 pz Ryd( 3p) 0.00175 0.66502 161 C 11 dxy Ryd( 3d) 0.00045 2.17080 162 C 11 dxz Ryd( 3d) 0.00055 1.94646 163 C 11 dyz Ryd( 3d) 0.00069 2.12354 164 C 11 dx2y2 Ryd( 3d) 0.00088 2.13759 165 C 11 dz2 Ryd( 3d) 0.00030 1.90639 166 H 12 S Val( 1S) 0.77517 0.07498 167 H 12 S Ryd( 2S) 0.00067 0.60570 168 H 13 S Val( 1S) 0.78480 0.06745 169 H 13 S Ryd( 2S) 0.00093 0.64114 170 H 14 S Val( 1S) 0.76882 0.07915 171 H 14 S Ryd( 2S) 0.00121 0.59807 172 H 15 S Val( 1S) 0.78931 0.05385 173 H 15 S Ryd( 2S) 0.00208 0.69607 174 H 16 S Val( 1S) 0.78800 0.05896 175 H 16 S Ryd( 2S) 0.00222 0.72706 176 C 17 S Cor( 1S) 1.99942 -10.05034 177 C 17 S Val( 2S) 1.10297 -0.25060 178 C 17 S Ryd( 3S) 0.00032 1.31566 179 C 17 S Ryd( 4S) 0.00001 4.24535 180 C 17 px Val( 2p) 1.19492 -0.07369 181 C 17 px Ryd( 3p) 0.00205 0.64427 182 C 17 py Val( 2p) 1.13837 -0.06776 183 C 17 py Ryd( 3p) 0.00216 0.61500 184 C 17 pz Val( 2p) 1.23947 -0.08171 185 C 17 pz Ryd( 3p) 0.00060 0.65097 186 C 17 dxy Ryd( 3d) 0.00062 2.15060 187 C 17 dxz Ryd( 3d) 0.00036 1.96227 188 C 17 dyz Ryd( 3d) 0.00056 1.97377 189 C 17 dx2y2 Ryd( 3d) 0.00078 2.21466 190 C 17 dz2 Ryd( 3d) 0.00097 2.18892 191 H 18 S Val( 1S) 0.76601 0.07752 192 H 18 S Ryd( 2S) 0.00081 0.67426 193 H 19 S Val( 1S) 0.75719 0.08633 194 H 19 S Ryd( 2S) 0.00135 0.74274 195 H 20 S Val( 1S) 0.75302 0.08265 196 H 20 S Ryd( 2S) 0.00100 0.66633 197 H 21 S Val( 1S) 0.76864 0.08527 198 H 21 S Ryd( 2S) 0.00116 0.60293 199 H 22 S Val( 1S) 0.76682 0.08578 200 H 22 S Ryd( 2S) 0.00098 0.58467 201 H 23 S Val( 1S) 0.76934 0.08530 202 H 23 S Ryd( 2S) 0.00118 0.59995 203 H 24 S Val( 1S) 0.76136 0.07105 204 H 24 S Ryd( 2S) 0.00091 0.69490 205 H 25 S Val( 1S) 0.75854 0.07865 206 H 25 S Ryd( 2S) 0.00078 0.66974 207 H 26 S Val( 1S) 0.75130 0.08631 208 H 26 S Ryd( 2S) 0.00147 0.69359 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 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.69285 1.99942 4.68517 0.00826 6.69285 C 2 -0.06342 1.99882 4.04981 0.01479 6.06342 C 3 -0.22916 1.99887 4.21606 0.01423 6.22916 C 4 -0.22581 1.99891 4.21088 0.01602 6.22581 C 5 -0.22955 1.99886 4.21652 0.01416 6.22955 C 6 -0.06036 1.99882 4.04651 0.01503 6.06036 C 7 0.30005 1.99837 3.67970 0.02189 5.69995 O 8 -0.56094 1.99974 6.54889 0.01231 8.56094 C 9 -0.12806 1.99920 4.11081 0.01804 6.12806 C 10 -0.24027 1.99908 4.22576 0.01543 6.24027 C 11 -0.41097 1.99910 4.40054 0.01134 6.41097 H 12 0.22416 0.00000 0.77517 0.00067 0.77584 H 13 0.21427 0.00000 0.78480 0.00093 0.78573 H 14 0.22997 0.00000 0.76882 0.00121 0.77003 H 15 0.20861 0.00000 0.78931 0.00208 0.79139 H 16 0.20978 0.00000 0.78800 0.00222 0.79022 C 17 -0.68357 1.99942 4.67572 0.00843 6.68357 H 18 0.23318 0.00000 0.76601 0.00081 0.76682 H 19 0.24146 0.00000 0.75719 0.00135 0.75854 H 20 0.24598 0.00000 0.75302 0.00100 0.75402 H 21 0.23021 0.00000 0.76864 0.00116 0.76979 H 22 0.23220 0.00000 0.76682 0.00098 0.76780 H 23 0.22947 0.00000 0.76934 0.00118 0.77053 H 24 0.23772 0.00000 0.76136 0.00091 0.76228 H 25 0.24067 0.00000 0.75854 0.00078 0.75933 H 26 0.24723 0.00000 0.75130 0.00147 0.75277 ======================================================================= * Total * -0.00000 23.98861 63.82471 0.18668 88.00000 Natural Population -------------------------------------------------------- Core 23.98861 ( 99.9525% of 24) Valence 63.82471 ( 99.7261% of 64) Natural Minimal Basis 87.81332 ( 99.7879% of 88) Natural Rydberg Basis 0.18668 ( 0.2121% of 88) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.58) C 2 [core]2S( 0.86)2p( 3.19)3p( 0.01) C 3 [core]2S( 0.92)2p( 3.30)3p( 0.01) C 4 [core]2S( 0.93)2p( 3.28)3p( 0.01) C 5 [core]2S( 0.92)2p( 3.30)3p( 0.01) C 6 [core]2S( 0.86)2p( 3.18)3p( 0.01) C 7 [core]2S( 0.79)2p( 2.89)3p( 0.01)3d( 0.01) O 8 [core]2S( 1.59)2p( 4.96)3p( 0.01)3d( 0.01) C 9 [core]2S( 1.03)2p( 3.08)3p( 0.01)3d( 0.01) C 10 [core]2S( 0.99)2p( 3.23)3p( 0.01) C 11 [core]2S( 1.07)2p( 3.33)3p( 0.01) H 12 1S( 0.78) H 13 1S( 0.78) H 14 1S( 0.77) H 15 1S( 0.79) H 16 1S( 0.79) C 17 [core]2S( 1.10)2p( 3.57) H 18 1S( 0.77) H 19 1S( 0.76) H 20 1S( 0.75) H 21 1S( 0.77) H 22 1S( 0.77) H 23 1S( 0.77) H 24 1S( 0.76) H 25 1S( 0.76) H 26 1S( 0.75) 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 84.36816 3.63184 12 27 0 5 3 3 0.43 2(2) 1.90 84.36816 3.63184 12 27 0 5 3 3 0.43 3(1) 1.80 84.36816 3.63184 12 27 0 5 3 3 0.43 4(2) 1.80 84.36816 3.63184 12 27 0 5 3 3 0.43 5(1) 1.70 84.36816 3.63184 12 27 0 5 3 3 0.43 6(2) 1.70 84.36816 3.63184 12 27 0 5 3 3 0.43 7(1) 1.60 86.30311 1.69689 12 30 0 2 0 3 0.43 8(2) 1.60 85.65382 2.34618 12 29 0 3 1 3 0.43 9(3) 1.60 86.30311 1.69689 12 30 0 2 0 3 0.43 10(1) 1.50 86.30311 1.69689 12 30 0 2 0 3 0.43 11(2) 1.50 85.65382 2.34618 12 29 0 3 1 3 0.43 12(3) 1.50 86.30311 1.69689 12 30 0 2 0 3 0.43 13(1) 1.60 86.30311 1.69689 12 30 0 2 0 3 0.43 ----------------------------------------------------------------------------- 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 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 23.98864 ( 99.953% of 24) Valence Lewis 62.31447 ( 97.366% of 64) ================== ============================ Total Lewis 86.30311 ( 98.072% of 88) ----------------------------------------------------- Valence non-Lewis 1.56400 ( 1.777% of 88) Rydberg non-Lewis 0.13289 ( 0.151% of 88) ================== ============================ Total non-Lewis 1.69689 ( 1.928% of 88) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97771) BD ( 1) C 1 - C 2 ( 49.03%) 0.7002* C 1 s( 28.73%)p 2.48( 71.23%)d 0.00( 0.05%) 0.0004 0.5359 -0.0103 0.0012 0.2321 0.0050 0.8055 0.0058 -0.0977 0.0032 0.0098 -0.0007 -0.0053 -0.0162 -0.0093 ( 50.97%) 0.7139* C 2 s( 29.12%)p 2.43( 70.85%)d 0.00( 0.02%) -0.0001 0.5396 0.0028 -0.0043 -0.2542 0.0078 -0.7952 0.0113 0.1066 -0.0008 0.0071 -0.0019 -0.0027 -0.0099 -0.0092 2. (1.98003) BD ( 1) C 1 - H 24 ( 61.84%) 0.7864* C 1 s( 23.36%)p 3.28( 76.57%)d 0.00( 0.06%) -0.0000 0.4834 0.0031 -0.0001 -0.2577 -0.0009 -0.3396 -0.0153 -0.7640 0.0032 0.0041 0.0107 0.0133 -0.0006 0.0174 ( 38.16%) 0.6178* H 24 s(100.00%) 1.0000 0.0013 3. (1.98839) BD ( 1) C 1 - H 25 ( 62.03%) 0.7876* C 1 s( 23.78%)p 3.20( 76.16%)d 0.00( 0.06%) -0.0001 0.4877 0.0018 -0.0006 0.6654 -0.0143 -0.4797 -0.0088 0.2973 0.0033 -0.0175 0.0111 -0.0077 0.0062 -0.0078 ( 37.97%) 0.6162* H 25 s(100.00%) 1.0000 0.0006 4. (1.99017) BD ( 1) C 1 - H 26 ( 62.47%) 0.7904* C 1 s( 24.11%)p 3.14( 75.83%)d 0.00( 0.06%) -0.0000 -0.4911 -0.0028 0.0003 0.6602 -0.0085 0.0678 0.0142 -0.5635 -0.0004 -0.0025 0.0203 0.0022 -0.0119 -0.0035 ( 37.53%) 0.6126* H 26 s(100.00%) -1.0000 -0.0018 5. (1.96658) BD ( 1) C 2 - C 3 ( 50.93%) 0.7136* C 2 s( 35.65%)p 1.80( 64.31%)d 0.00( 0.04%) -0.0002 0.5970 -0.0074 0.0009 0.7605 0.0128 0.1330 -0.0175 -0.2158 -0.0028 0.0069 -0.0090 -0.0022 0.0123 -0.0082 ( 49.07%) 0.7005* C 3 s( 36.20%)p 1.76( 63.76%)d 0.00( 0.04%) 0.0000 0.6016 -0.0069 0.0031 -0.7480 -0.0053 -0.1636 -0.0262 0.2248 0.0035 0.0025 -0.0097 -0.0007 0.0152 -0.0092 6. (1.96861) BD ( 1) C 2 - C 7 ( 50.71%) 0.7121* C 2 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) -0.0002 0.5930 0.0020 0.0031 -0.5416 -0.0127 0.5878 -0.0125 0.0940 0.0044 -0.0163 -0.0023 0.0020 -0.0029 -0.0105 ( 49.29%) 0.7021* C 7 s( 37.76%)p 1.65( 62.20%)d 0.00( 0.04%) -0.0001 0.6145 0.0031 0.0014 0.4509 -0.0120 -0.6364 -0.0070 -0.1157 0.0087 -0.0164 -0.0020 0.0041 -0.0037 -0.0070 7. (1.65186) BD ( 2) C 2 - C 7 ( 49.21%) 0.7015* C 2 s( 0.03%)p99.99( 99.92%)d 1.79( 0.05%) 0.0003 0.0163 -0.0048 0.0006 0.2508 -0.0037 0.0603 0.0051 0.9657 0.0027 0.0053 -0.0040 0.0217 -0.0018 -0.0010 ( 50.79%) 0.7127* C 7 s( 0.03%)p99.99( 99.93%)d 1.53( 0.04%) -0.0002 -0.0088 -0.0144 -0.0008 0.2636 -0.0237 0.0035 -0.0076 0.9639 -0.0036 -0.0014 0.0175 -0.0068 0.0059 -0.0068 8. (1.97381) BD ( 1) C 3 - C 4 ( 50.19%) 0.7085* C 3 s( 36.24%)p 1.76( 63.72%)d 0.00( 0.04%) -0.0000 0.6018 -0.0121 -0.0004 0.2866 0.0372 0.7341 0.0047 -0.1211 -0.0114 0.0076 -0.0016 -0.0040 -0.0143 -0.0103 ( 49.81%) 0.7058* C 4 s( 35.97%)p 1.78( 63.99%)d 0.00( 0.04%) -0.0000 0.5997 -0.0098 0.0006 -0.2308 0.0269 -0.7598 -0.0307 0.0876 -0.0067 0.0124 -0.0029 -0.0047 -0.0106 -0.0104 9. (1.67453) BD ( 2) C 3 - C 4 ( 50.57%) 0.7111* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0001 0.0068 -0.0008 -0.0009 0.2841 -0.0012 0.0415 -0.0001 0.9576 -0.0033 0.0056 -0.0048 0.0210 -0.0023 0.0010 ( 49.43%) 0.7031* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0001 -0.0010 -0.0006 0.0001 0.2886 -0.0017 0.0220 -0.0004 0.9569 -0.0079 -0.0044 -0.0154 -0.0133 -0.0046 0.0100 10. (1.97780) BD ( 1) C 3 - H 23 ( 61.65%) 0.7852* C 3 s( 27.54%)p 2.63( 72.42%)d 0.00( 0.04%) -0.0004 0.5246 0.0153 -0.0022 0.5253 -0.0084 -0.6562 0.0204 -0.1311 0.0017 -0.0167 -0.0039 0.0040 -0.0033 -0.0107 ( 38.35%) 0.6192* H 23 s(100.00%) 1.0000 0.0023 11. (1.97393) BD ( 1) C 4 - C 5 ( 49.83%) 0.7059* C 4 s( 36.08%)p 1.77( 63.88%)d 0.00( 0.04%) -0.0000 0.6006 -0.0099 0.0005 -0.4715 0.0147 0.6311 0.0384 0.1283 -0.0052 -0.0161 -0.0054 0.0045 -0.0002 -0.0099 ( 50.17%) 0.7083* C 5 s( 36.22%)p 1.76( 63.75%)d 0.00( 0.04%) -0.0000 0.6017 -0.0122 -0.0004 0.5160 0.0372 -0.5874 0.0081 -0.1571 -0.0110 -0.0149 -0.0037 0.0045 -0.0060 -0.0100 12. (1.97917) BD ( 1) C 4 - H 22 ( 61.78%) 0.7860* C 4 s( 27.93%)p 2.58( 72.02%)d 0.00( 0.04%) -0.0003 0.5283 0.0159 -0.0009 0.7995 -0.0225 0.1452 -0.0041 -0.2439 0.0065 0.0056 -0.0100 -0.0018 0.0148 -0.0088 ( 38.22%) 0.6182* H 22 s(100.00%) 1.0000 0.0017 13. (1.96679) BD ( 1) C 5 - C 6 ( 49.08%) 0.7006* C 5 s( 36.20%)p 1.76( 63.76%)d 0.00( 0.04%) 0.0000 0.6016 -0.0066 0.0030 -0.7531 -0.0141 -0.1101 0.0234 0.2399 0.0039 0.0084 -0.0100 -0.0027 0.0128 -0.0088 ( 50.92%) 0.7136* C 6 s( 35.67%)p 1.80( 64.29%)d 0.00( 0.04%) -0.0002 0.5972 -0.0070 0.0009 0.7593 0.0057 0.1431 0.0219 -0.2133 -0.0028 0.0030 -0.0089 -0.0006 0.0139 -0.0082 14. (1.66455) BD ( 2) C 5 - C 6 ( 50.62%) 0.7115* C 5 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0002 -0.0079 -0.0003 0.0002 0.2979 0.0002 -0.0016 -0.0011 0.9543 -0.0026 -0.0046 -0.0135 -0.0148 -0.0043 0.0078 ( 49.38%) 0.7027* C 6 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0069 -0.0030 0.0002 0.2688 -0.0007 -0.0203 -0.0027 0.9627 0.0000 -0.0018 0.0171 -0.0085 0.0054 -0.0112 15. (1.97772) BD ( 1) C 5 - H 21 ( 61.69%) 0.7854* C 5 s( 27.56%)p 2.63( 72.40%)d 0.00( 0.04%) -0.0004 0.5248 0.0152 -0.0022 0.2758 -0.0019 0.8006 -0.0220 -0.0804 0.0008 0.0110 -0.0019 -0.0036 -0.0133 -0.0109 ( 38.31%) 0.6190* H 21 s(100.00%) 1.0000 0.0023 16. (1.96761) BD ( 1) C 6 - C 7 ( 50.61%) 0.7114* C 6 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) -0.0001 0.5924 0.0010 0.0032 -0.3078 -0.0162 -0.7411 0.0064 0.0660 0.0053 0.0107 -0.0015 -0.0015 -0.0130 -0.0105 ( 49.39%) 0.7028* C 7 s( 37.84%)p 1.64( 62.13%)d 0.00( 0.03%) -0.0002 0.6151 0.0012 0.0016 0.2142 -0.0203 0.7562 0.0010 -0.0561 0.0061 0.0106 0.0000 -0.0024 -0.0134 -0.0072 17. (1.97783) BD ( 1) C 6 - C 17 ( 51.13%) 0.7150* C 6 s( 29.19%)p 2.43( 70.79%)d 0.00( 0.02%) -0.0001 0.5402 0.0032 -0.0043 -0.5058 0.0115 0.6550 -0.0083 0.1511 -0.0019 -0.0115 -0.0036 0.0032 -0.0032 -0.0087 ( 48.87%) 0.6991* C 17 s( 28.72%)p 2.48( 71.23%)d 0.00( 0.05%) 0.0004 0.5358 -0.0105 0.0013 0.4924 0.0043 -0.6629 -0.0028 -0.1745 -0.0037 -0.0179 -0.0036 0.0057 -0.0055 -0.0090 18. (1.98630) BD ( 1) C 7 - O 8 ( 33.15%) 0.5757* C 7 s( 24.22%)p 3.12( 75.59%)d 0.01( 0.19%) -0.0002 0.4919 -0.0117 -0.0056 -0.8240 -0.0191 -0.1502 0.0031 0.2299 0.0341 0.0128 -0.0183 -0.0034 0.0335 -0.0169 ( 66.85%) 0.8176* O 8 s( 31.57%)p 2.17( 68.35%)d 0.00( 0.08%) -0.0001 0.5619 -0.0042 -0.0009 0.7864 0.0070 0.1353 0.0019 -0.2160 0.0096 0.0047 -0.0205 -0.0016 0.0181 0.0010 19. (1.97754) BD ( 1) O 8 - C 9 ( 67.59%) 0.8221* O 8 s( 26.84%)p 2.72( 73.09%)d 0.00( 0.07%) -0.0001 0.5180 -0.0082 -0.0009 -0.5128 -0.0157 -0.2088 -0.0025 -0.6512 0.0023 0.0040 0.0102 0.0092 0.0033 0.0225 ( 32.41%) 0.5693* C 9 s( 20.88%)p 3.78( 78.87%)d 0.01( 0.25%) 0.0001 0.4556 -0.0349 -0.0031 0.5364 0.0053 0.2029 0.0089 0.6766 0.0434 0.0121 0.0401 0.0149 0.0135 0.0188 20. (1.98305) BD ( 1) C 9 - C 10 ( 50.25%) 0.7088* C 9 s( 29.22%)p 2.42( 70.72%)d 0.00( 0.05%) -0.0001 -0.5403 0.0185 -0.0008 0.8001 -0.0001 -0.0618 0.0048 -0.2513 -0.0076 0.0026 0.0135 0.0001 -0.0168 0.0086 ( 49.75%) 0.7054* C 10 s( 32.25%)p 2.10( 67.71%)d 0.00( 0.04%) -0.0000 -0.5678 0.0034 -0.0001 -0.7916 -0.0098 0.0630 0.0163 0.2146 -0.0066 0.0017 0.0098 0.0017 -0.0162 0.0087 21. (1.98816) BD ( 1) C 9 - H 15 ( 61.06%) 0.7814* C 9 s( 25.31%)p 2.95( 74.62%)d 0.00( 0.07%) -0.0001 0.5027 0.0192 0.0006 0.1794 -0.0046 0.5481 -0.0184 -0.6428 -0.0022 0.0043 -0.0082 -0.0226 -0.0082 0.0083 ( 38.94%) 0.6240* H 15 s(100.00%) 1.0000 0.0057 22. (1.98337) BD ( 1) C 9 - H 16 ( 61.19%) 0.7822* C 9 s( 24.75%)p 3.04( 75.18%)d 0.00( 0.08%) 0.0000 -0.4973 -0.0139 -0.0000 -0.1955 0.0053 0.8081 -0.0115 0.2456 0.0087 0.0074 0.0037 -0.0122 0.0204 0.0109 ( 38.81%) 0.6230* H 16 s(100.00%) -1.0000 -0.0056 23. (1.99151) BD ( 1) C 10 - C 11 ( 50.65%) 0.7117* C 10 s( 38.39%)p 1.60( 61.57%)d 0.00( 0.04%) 0.0000 0.6193 -0.0202 0.0004 -0.4371 -0.0357 0.6301 0.0184 -0.1615 -0.0024 -0.0140 0.0042 -0.0076 -0.0058 -0.0075 ( 49.35%) 0.7025* C 11 s( 39.20%)p 1.55( 60.76%)d 0.00( 0.04%) 0.0001 0.6258 -0.0196 0.0002 0.4751 0.0141 -0.5404 -0.0317 0.2974 0.0117 -0.0153 0.0060 -0.0093 -0.0019 -0.0075 24. (1.96722) BD ( 2) C 10 - C 11 ( 50.13%) 0.7080* C 10 s( 0.31%)p99.99( 99.63%)d 0.22( 0.07%) 0.0001 -0.0553 -0.0016 -0.0005 0.3009 -0.0068 0.4743 -0.0153 0.8246 -0.0232 -0.0008 -0.0137 0.0118 -0.0131 -0.0129 ( 49.87%) 0.7062* C 11 s( 0.28%)p99.99( 99.65%)d 0.26( 0.07%) -0.0001 -0.0529 0.0010 -0.0002 0.2204 -0.0091 0.5675 -0.0130 0.7905 -0.0253 0.0045 0.0143 -0.0119 0.0151 0.0111 25. (1.97975) BD ( 1) C 10 - H 14 ( 61.70%) 0.7855* C 10 s( 29.07%)p 2.44( 70.87%)d 0.00( 0.06%) -0.0004 0.5388 0.0203 -0.0005 -0.3000 0.0042 -0.6099 0.0116 0.4965 -0.0073 0.0104 -0.0090 -0.0182 -0.0077 -0.0003 ( 38.30%) 0.6188* H 14 s(100.00%) 1.0000 0.0025 26. (1.98690) BD ( 1) C 11 - H 12 ( 61.21%) 0.7824* C 11 s( 30.41%)p 2.29( 69.53%)d 0.00( 0.06%) 0.0002 -0.5514 -0.0068 0.0005 0.8019 -0.0012 -0.0542 -0.0146 -0.2216 0.0090 0.0010 0.0118 0.0008 -0.0191 0.0096 ( 38.79%) 0.6228* H 12 s(100.00%) -1.0000 -0.0012 27. (1.98665) BD ( 1) C 11 - H 13 ( 60.82%) 0.7798* C 11 s( 30.11%)p 2.32( 69.83%)d 0.00( 0.06%) -0.0003 0.5486 0.0102 0.0004 0.2850 -0.0207 0.6169 0.0105 -0.4857 -0.0001 0.0110 -0.0099 -0.0185 -0.0072 -0.0005 ( 39.18%) 0.6260* H 13 s(100.00%) 1.0000 0.0022 28. (1.99061) BD ( 1) C 17 - H 18 ( 61.68%) 0.7854* C 17 s( 23.89%)p 3.18( 76.05%)d 0.00( 0.06%) -0.0001 0.4888 0.0028 -0.0005 0.2975 -0.0148 0.7191 0.0039 -0.3932 0.0041 0.0121 -0.0066 -0.0157 -0.0119 -0.0048 ( 38.32%) 0.6190* H 18 s(100.00%) 1.0000 0.0005 29. (1.98815) BD ( 1) C 17 - H 19 ( 62.13%) 0.7883* C 17 s( 24.12%)p 3.14( 75.82%)d 0.00( 0.06%) 0.0000 -0.4911 -0.0017 0.0004 0.8173 0.0001 0.1406 -0.0134 0.2652 -0.0045 -0.0066 -0.0123 -0.0023 -0.0177 0.0083 ( 37.87%) 0.6153* H 19 s(100.00%) -1.0000 -0.0013 30. (1.97901) BD ( 1) C 17 - H 20 ( 62.24%) 0.7889* C 17 s( 23.26%)p 3.30( 76.68%)d 0.00( 0.06%) -0.0000 0.4823 0.0034 -0.0002 -0.0160 -0.0083 0.1504 0.0098 0.8624 -0.0003 0.0001 0.0009 0.0058 -0.0001 0.0238 ( 37.76%) 0.6145* H 20 s(100.00%) 1.0000 0.0014 31. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0001 -0.0000 -0.0003 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99881) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 33. (1.99888) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 34. (1.99892) CR ( 1) C 4 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. (1.99887) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 0.0000 0.0003 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 36. (1.99882) CR ( 1) C 6 s(100.00%) 1.0000 0.0003 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 37. (1.99837) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 38. (1.99974) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 39. (1.99920) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 40. (1.99909) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 41. (1.99911) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0003 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 42. (1.99942) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 43. (1.94645) LP ( 1) O 8 s( 34.29%)p 1.91( 65.64%)d 0.00( 0.07%) -0.0000 0.5856 0.0054 0.0006 -0.3348 0.0020 0.4499 -0.0020 0.5847 -0.0006 0.0064 0.0168 -0.0118 0.0023 -0.0155 44. (1.92270) LP ( 2) O 8 s( 7.28%)p12.72( 92.64%)d 0.01( 0.07%) 0.0000 0.2699 0.0018 0.0004 0.0734 -0.0018 -0.8572 0.0055 0.4315 -0.0015 -0.0059 0.0035 0.0218 0.0010 -0.0147 45. (0.00283) RY*( 1) C 1 s( 0.01%)p99.99( 93.61%)d99.99( 6.38%) 0.0000 -0.0034 0.0104 -0.0009 0.0199 0.8805 -0.0058 -0.3261 -0.0024 -0.2325 0.1977 -0.0761 -0.0425 0.1306 0.0097 46. (0.00081) RY*( 2) C 1 s( 18.11%)p 4.43( 80.25%)d 0.09( 1.63%) -0.0000 -0.0134 0.4250 0.0185 0.0032 -0.2601 0.0200 -0.8478 -0.0002 0.1253 -0.0864 0.0050 -0.0694 -0.0631 0.0076 47. (0.00069) RY*( 3) C 1 s( 0.16%)p99.99( 51.47%)d99.99( 48.37%) 0.0000 -0.0026 0.0397 0.0067 0.0046 0.1942 -0.0008 -0.0036 0.0145 0.6905 0.1941 0.2091 0.6311 -0.0573 -0.0269 48. (0.00008) RY*( 4) C 1 s( 0.85%)p50.77( 43.10%)d66.04( 56.06%) 49. (0.00006) RY*( 5) C 1 s( 38.84%)p 0.21( 8.25%)d 1.36( 52.91%) 50. (0.00001) RY*( 6) C 1 s( 97.76%)p 0.01( 0.65%)d 0.02( 1.58%) 51. (0.00001) RY*( 7) C 1 s( 0.60%)p 2.85( 1.72%)d99.99( 97.68%) 52. (0.00001) RY*( 8) C 1 s( 40.54%)p 0.37( 14.93%)d 1.10( 44.52%) 53. (0.00001) RY*( 9) C 1 s( 2.28%)p 2.22( 5.06%)d40.70( 92.66%) 54. (0.00001) RY*(10) C 1 s( 0.86%)p 1.37( 1.17%)d99.99( 97.98%) 55. (0.00490) RY*( 1) C 2 s( 3.52%)p26.19( 92.14%)d 1.24( 4.35%) -0.0000 -0.0031 0.1869 0.0158 0.0058 -0.7447 -0.0227 -0.5926 0.0009 0.1227 -0.0772 -0.0056 0.0329 0.1879 0.0331 56. (0.00416) RY*( 2) C 2 s( 1.76%)p52.68( 92.75%)d 3.12( 5.49%) -0.0000 -0.0105 0.1322 0.0043 -0.0104 0.6175 -0.0084 -0.7285 0.0111 -0.1230 -0.2229 0.0568 0.0429 -0.0020 0.0103 57. (0.00184) RY*( 3) C 2 s( 0.63%)p99.99( 86.97%)d19.55( 12.40%) 0.0000 0.0022 0.0782 0.0151 -0.0018 -0.1576 0.0017 0.0325 -0.0045 -0.9186 0.0982 0.1230 0.3089 -0.0001 -0.0614 58. (0.00077) RY*( 4) C 2 s( 12.41%)p 0.09( 1.15%)d 6.96( 86.44%) 0.0000 0.0010 0.3523 0.0003 0.0089 0.0067 0.0039 0.1055 0.0111 0.0109 -0.0360 0.7293 -0.4164 0.1466 -0.3691 59. (0.00052) RY*( 5) C 2 s( 79.08%)p 0.06( 4.38%)d 0.21( 16.55%) 0.0000 0.0033 0.8889 -0.0249 0.0098 0.0476 0.0064 0.1822 -0.0049 0.0902 -0.0134 -0.2604 0.1767 -0.2384 0.0970 60. (0.00025) RY*( 6) C 2 s( 2.10%)p 1.64( 3.44%)d45.00( 94.47%) -0.0000 -0.0005 0.1449 0.0017 -0.0198 0.1608 0.0073 -0.0829 0.0070 -0.0334 0.7368 -0.1921 -0.1837 0.5671 0.0974 61. (0.00019) RY*( 7) C 2 s( 0.28%)p43.07( 12.16%)d99.99( 87.56%) 0.0000 -0.0000 -0.0372 0.0380 -0.0051 0.0750 -0.0009 -0.0041 -0.0173 0.3401 0.2435 0.3502 0.7975 0.1052 -0.2157 62. (0.00008) RY*( 8) C 2 s( 55.56%)p 0.04( 2.02%)d 0.76( 42.43%) 63. (0.00007) RY*( 9) C 2 s( 32.25%)p 0.16( 5.07%)d 1.94( 62.69%) 64. (0.00002) RY*(10) C 2 s( 12.44%)p 0.00( 0.05%)d 7.03( 87.50%) 65. (0.00498) RY*( 1) C 3 s( 0.02%)p99.99( 91.63%)d99.99( 8.35%) 0.0000 0.0081 0.0091 -0.0088 -0.0236 -0.4913 0.0270 0.8124 0.0056 0.1167 -0.2737 -0.0005 0.0695 -0.0430 -0.0440 66. (0.00291) RY*( 2) C 3 s( 0.54%)p99.99( 97.11%)d 4.30( 2.34%) -0.0000 -0.0107 0.0715 0.0146 -0.0240 0.7791 -0.0235 0.5232 0.0085 -0.2988 0.0018 -0.0073 0.0056 0.1501 0.0280 67. (0.00067) RY*( 3) C 3 s( 0.07%)p99.99( 20.72%)d99.99( 79.21%) 0.0000 0.0005 0.0244 -0.0120 -0.0025 -0.1560 0.0011 -0.0335 -0.0079 -0.4262 0.1516 0.6302 0.4544 0.1504 -0.3781 68. (0.00065) RY*( 4) C 3 s( 0.05%)p99.99( 71.27%)d99.99( 28.68%) -0.0000 -0.0005 -0.0103 0.0204 -0.0022 0.2657 -0.0014 0.0584 -0.0065 0.7991 0.1691 0.1611 0.4690 0.0196 -0.1089 69. (0.00041) RY*( 5) C 3 s( 94.93%)p 0.01( 1.13%)d 0.04( 3.93%) 0.0000 0.0039 0.9627 0.1503 -0.0032 -0.0545 0.0226 -0.0758 0.0012 0.0459 -0.1000 -0.0423 0.0249 0.1629 0.0190 70. (0.00011) RY*( 6) C 3 s( 4.18%)p 0.43( 1.80%)d22.50( 94.02%) -0.0000 -0.0013 0.2009 -0.0376 -0.0213 0.1123 -0.0130 0.0606 0.0077 -0.0327 0.1050 0.2223 -0.1041 -0.9285 -0.0824 71. (0.00006) RY*( 7) C 3 s( 68.43%)p 0.00( 0.01%)d 0.46( 31.56%) 72. (0.00001) RY*( 8) C 3 s( 2.36%)p 3.17( 7.48%)d38.22( 90.16%) 73. (0.00002) RY*( 9) C 3 s( 1.65%)p 5.23( 8.63%)d54.38( 89.72%) 74. (0.00001) RY*(10) C 3 s( 27.78%)p 0.01( 0.37%)d 2.59( 71.85%) 75. (0.00500) RY*( 1) C 4 s( 0.21%)p99.99( 91.26%)d40.81( 8.53%) -0.0000 -0.0113 0.0342 0.0282 0.0373 0.9018 0.0069 0.1637 -0.0118 -0.2662 -0.0941 0.1017 0.0248 -0.2555 0.0164 76. (0.00356) RY*( 2) C 4 s( 0.00%)p 1.00( 99.11%)d 0.01( 0.89%) -0.0000 -0.0001 0.0010 0.0002 0.0082 -0.1753 -0.0466 0.9788 -0.0011 0.0083 0.0866 0.0079 -0.0202 -0.0311 -0.0019 77. (0.00072) RY*( 3) C 4 s( 0.36%)p34.16( 12.31%)d99.99( 87.33%) 0.0000 0.0004 0.0598 0.0056 0.0012 -0.0984 0.0008 -0.0227 0.0094 -0.3359 0.2851 -0.0466 0.8877 -0.0419 -0.0096 78. (0.00064) RY*( 4) C 4 s( 0.43%)p99.99( 77.88%)d50.20( 21.69%) 0.0000 0.0003 0.0655 0.0059 -0.0033 -0.2458 0.0002 -0.0353 -0.0044 -0.8468 -0.0820 0.2820 -0.3087 0.1034 -0.1573 79. (0.00033) RY*( 5) C 4 s( 98.46%)p 0.01( 0.60%)d 0.01( 0.94%) 0.0000 0.0023 0.9904 0.0598 -0.0210 0.0052 -0.0040 0.0003 0.0064 0.0743 0.0001 -0.0747 -0.0406 0.0419 -0.0203 80. (0.00013) RY*( 6) C 4 s( 0.02%)p56.11( 0.95%)d99.99( 99.04%) -0.0000 -0.0000 -0.0071 0.0109 0.0048 -0.0177 -0.0266 0.0914 -0.0006 -0.0072 -0.8876 -0.0727 0.2952 0.3316 0.0144 81. (0.00005) RY*( 7) C 4 s( 44.40%)p 0.01( 0.37%)d 1.24( 55.23%) 82. (0.00002) RY*( 8) C 4 s( 13.40%)p 0.60( 8.02%)d 5.86( 78.58%) 83. (0.00000) RY*( 9) C 4 s( 5.81%)p 1.37( 7.95%)d14.84( 86.24%) 84. (0.00001) RY*(10) C 4 s( 36.93%)p 0.05( 1.72%)d 1.66( 61.34%) 85. (0.00490) RY*( 1) C 5 s( 0.02%)p99.99( 91.43%)d99.99( 8.55%) -0.0000 -0.0086 -0.0012 0.0110 0.0127 0.2318 0.0339 0.9251 -0.0031 -0.0587 -0.1772 -0.0376 0.0552 0.2162 0.0535 86. (0.00287) RY*( 2) C 5 s( 0.33%)p99.99( 97.61%)d 6.20( 2.06%) -0.0000 -0.0103 0.0554 0.0121 -0.0315 0.8884 0.0136 -0.2513 0.0088 -0.3500 0.0941 0.0018 -0.0207 0.1042 0.0217 87. (0.00072) RY*( 3) C 5 s( 1.90%)p21.62( 41.17%)d29.89( 56.92%) 0.0000 0.0014 0.1372 0.0146 0.0053 -0.2515 -0.0040 0.0281 0.0081 -0.5896 -0.0049 0.6261 -0.0953 0.2066 -0.3541 88. (0.00061) RY*( 4) C 5 s( 3.39%)p13.70( 46.50%)d14.77( 50.11%) 0.0000 0.0007 0.1749 0.0577 0.0020 -0.2507 -0.0043 0.0245 -0.0050 -0.6336 0.1527 -0.4876 0.3956 -0.1337 0.2563 89. (0.00038) RY*( 5) C 5 s( 88.51%)p 0.06( 5.55%)d 0.07( 5.94%) 0.0000 0.0035 0.9304 0.1391 0.0035 0.0126 -0.0220 0.0412 -0.0016 0.2305 0.1883 -0.0122 -0.1416 0.0565 0.0241 90. (0.00011) RY*( 6) C 5 s( 5.27%)p 0.30( 1.61%)d17.66( 93.12%) -0.0000 -0.0009 0.2273 -0.0324 -0.0243 0.1157 0.0046 -0.0215 0.0073 -0.0394 -0.6934 0.1500 0.2070 -0.6163 -0.0722 91. (0.00006) RY*( 7) C 5 s( 66.05%)p 0.00( 0.03%)d 0.51( 33.92%) 92. (0.00003) RY*( 8) C 5 s( 2.08%)p 3.91( 8.14%)d43.14( 89.78%) 93. (0.00001) RY*( 9) C 5 s( 0.42%)p18.87( 8.00%)d99.99( 91.57%) 94. (0.00001) RY*(10) C 5 s( 32.03%)p 0.00( 0.12%)d 2.12( 67.84%) 95. (0.00503) RY*( 1) C 6 s( 4.15%)p21.88( 90.92%)d 1.19( 4.93%) -0.0000 -0.0047 0.2031 0.0169 -0.0056 -0.8425 0.0233 0.4348 0.0026 0.0984 0.1983 0.0282 -0.0548 0.0742 0.0255 96. (0.00418) RY*( 2) C 6 s( 0.89%)p99.99( 94.38%)d 5.28( 4.72%) 0.0000 -0.0101 0.0940 0.0006 -0.0142 0.4673 -0.0005 0.8453 0.0069 -0.1031 0.1336 0.0700 -0.0040 -0.1565 0.0003 97. (0.00189) RY*( 3) C 6 s( 2.82%)p30.02( 84.66%)d 4.44( 12.52%) -0.0000 0.0007 0.1671 0.0170 0.0053 0.1452 0.0024 0.0053 0.0070 0.9085 0.0728 -0.1927 0.2217 -0.0654 0.1712 98. (0.00077) RY*( 4) C 6 s( 18.70%)p 0.08( 1.40%)d 4.27( 79.90%) -0.0000 0.0013 0.4324 -0.0071 0.0024 0.0557 -0.0033 -0.0957 -0.0092 -0.0409 0.0640 0.5550 0.5802 0.2231 -0.3169 99. (0.00052) RY*( 5) C 6 s( 71.41%)p 0.08( 6.03%)d 0.32( 22.56%) -0.0000 0.0032 0.8447 -0.0248 0.0132 0.0611 -0.0032 -0.1570 0.0029 -0.1781 -0.1257 -0.2514 -0.2688 -0.2548 0.0970 100. (0.00026) RY*( 6) C 6 s( 0.97%)p 5.40( 5.26%)d96.29( 93.77%) 0.0000 0.0003 0.0983 0.0089 -0.0137 0.0808 -0.0133 0.1229 0.0132 -0.1744 -0.1275 -0.4620 0.2391 0.7599 0.2710 101. (0.00020) RY*( 7) C 6 s( 0.94%)p10.95( 10.31%)d94.24( 88.75%) 0.0000 -0.0003 0.0899 0.0365 -0.0101 0.1121 -0.0054 0.0651 -0.0143 0.2932 -0.2827 0.3407 -0.6451 0.4750 -0.2229 102. (0.00007) RY*( 8) C 6 s( 0.37%)p17.72( 6.62%)d99.99( 93.01%) 103. (0.00008) RY*( 9) C 6 s( 86.88%)p 0.00( 0.34%)d 0.15( 12.78%) 104. (0.00002) RY*(10) C 6 s( 12.89%)p 0.02( 0.20%)d 6.74( 86.92%) 105. (0.00636) RY*( 1) C 7 s( 0.41%)p99.99( 90.84%)d21.09( 8.74%) 0.0000 0.0316 0.0488 -0.0277 0.0025 0.8987 0.0052 -0.0187 0.0240 -0.3161 0.0332 -0.2203 -0.0267 0.1891 0.0365 106. (0.00443) RY*( 2) C 7 s( 0.13%)p99.99( 96.33%)d28.33( 3.55%) -0.0000 -0.0033 0.0349 0.0048 0.0162 0.0473 -0.0037 0.9560 0.0085 0.2163 0.0711 -0.1604 -0.0517 0.0072 0.0443 107. (0.00250) RY*( 3) C 7 s( 4.15%)p17.80( 73.88%)d 5.29( 21.97%) -0.0000 -0.0161 0.2031 -0.0005 0.0162 0.1893 0.0089 -0.2623 0.0124 0.7961 -0.1463 -0.4049 -0.0547 -0.1247 0.1256 108. (0.00150) RY*( 4) C 7 s( 5.44%)p 0.80( 4.36%)d16.57( 90.19%) 0.0000 0.0052 0.2265 -0.0558 -0.0076 -0.0680 -0.0196 -0.0722 0.0102 -0.1823 0.6891 -0.2252 -0.2746 -0.5152 0.1885 109. (0.00133) RY*( 5) C 7 s( 28.23%)p 0.63( 17.86%)d 1.91( 53.91%) 0.0000 0.0108 0.5230 -0.0930 -0.0258 -0.1631 0.0039 0.0717 0.0184 -0.3819 -0.5708 -0.2805 0.1514 -0.2553 0.2157 110. (0.00070) RY*( 6) C 7 s( 2.27%)p 0.03( 0.06%)d43.08( 97.67%) -0.0000 0.0022 0.1490 0.0219 -0.0055 0.0160 0.0007 0.0088 -0.0077 -0.0148 -0.2724 0.2254 -0.9173 0.0618 -0.0796 111. (0.00052) RY*( 7) C 7 s( 48.95%)p 0.12( 5.82%)d 0.92( 45.23%) 0.0000 0.0051 0.6931 0.0951 -0.0089 0.1748 -0.0030 0.0345 0.0081 0.1623 0.1686 0.5710 0.2238 -0.0137 -0.2179 112. (0.00020) RY*( 8) C 7 s( 14.64%)p 0.65( 9.56%)d 5.18( 75.80%) -0.0000 -0.0188 0.3490 -0.1558 0.0308 -0.2934 0.0051 -0.0681 -0.0101 -0.0615 0.2479 -0.3995 -0.0583 0.6993 -0.2110 113. (0.00011) RY*( 9) C 7 s( 77.19%)p 0.01( 0.80%)d 0.29( 22.02%) 0.0000 0.0056 0.0689 0.8758 -0.0018 -0.0685 -0.0003 -0.0234 0.0025 -0.0522 0.0501 -0.0382 -0.0145 0.2097 0.4147 114. (0.00002) RY*(10) C 7 s( 18.75%)p 0.03( 0.63%)d 4.30( 80.62%) 115. (0.00333) RY*( 1) O 8 s( 0.77%)p99.99( 97.06%)d 2.83( 2.17%) 0.0000 0.0011 0.0872 0.0079 -0.0004 0.2214 -0.0027 -0.9563 -0.0005 0.0838 -0.0621 -0.0313 0.1261 -0.0172 -0.0257 116. (0.00224) RY*( 2) O 8 s( 26.59%)p 2.26( 59.99%)d 0.51( 13.43%) 0.0000 0.0107 0.5070 -0.0931 -0.0035 0.4962 -0.0030 0.1113 -0.0045 -0.5842 -0.0632 -0.1766 -0.0338 -0.1898 0.2488 117. (0.00051) RY*( 3) O 8 s( 20.43%)p 3.27( 66.87%)d 0.62( 12.71%) 0.0000 -0.0026 0.4141 0.1812 -0.0012 0.4231 -0.0017 0.1937 -0.0060 0.6724 0.1608 0.2722 0.1280 -0.0857 0.0584 118. (0.00026) RY*( 4) O 8 s( 49.18%)p 0.55( 27.13%)d 0.48( 23.68%) -0.0000 -0.0016 0.5774 0.3980 -0.0050 -0.5165 -0.0004 -0.0668 0.0012 0.0092 0.2388 -0.3972 -0.0075 0.1317 -0.0680 119. (0.00020) RY*( 5) O 8 s( 6.11%)p 0.06( 0.35%)d15.31( 93.54%) 0.0000 -0.0021 0.1756 0.1739 -0.0026 0.0057 -0.0031 0.0161 0.0005 0.0565 -0.7182 0.1543 -0.2711 0.5519 0.1328 120. (0.00009) RY*( 6) O 8 s( 3.73%)p 6.10( 22.76%)d19.70( 73.51%) 121. (0.00005) RY*( 7) O 8 s( 81.64%)p 0.04( 2.91%)d 0.19( 15.45%) 122. (0.00003) RY*( 8) O 8 s( 4.62%)p 3.01( 13.90%)d17.62( 81.48%) 123. (0.00002) RY*( 9) O 8 s( 0.20%)p15.23( 2.99%)d99.99( 96.81%) 124. (0.00001) RY*(10) O 8 s( 6.75%)p 0.94( 6.32%)d12.88( 86.93%) 125. (0.00416) RY*( 1) C 9 s( 0.44%)p99.99( 92.88%)d15.14( 6.68%) -0.0000 -0.0090 0.0626 0.0202 -0.0016 0.2849 -0.0226 -0.7985 -0.0023 0.4577 0.2290 -0.0940 0.0193 -0.0629 0.0350 126. (0.00289) RY*( 2) C 9 s( 35.52%)p 0.97( 34.46%)d 0.84( 30.02%) -0.0000 0.0142 0.5945 -0.0404 0.0060 -0.1985 0.0116 -0.2644 0.0596 -0.4813 -0.1132 -0.2307 0.0649 -0.3280 0.3498 127. (0.00175) RY*( 3) C 9 s( 0.24%)p39.23( 9.34%)d99.99( 90.42%) -0.0000 -0.0035 0.0461 0.0155 -0.0004 -0.2107 -0.0246 -0.1294 0.0032 0.1779 -0.4070 0.1528 -0.7177 0.2985 0.3331 128. (0.00127) RY*( 4) C 9 s( 0.96%)p74.43( 71.37%)d28.86( 27.67%) 0.0000 -0.0116 0.0327 0.0915 -0.0135 -0.4840 0.0049 0.2424 -0.0121 0.6483 -0.0983 -0.1991 0.2263 -0.3605 0.2151 129. (0.00064) RY*( 5) C 9 s( 6.12%)p 6.51( 39.83%)d 8.83( 54.05%) -0.0000 -0.0028 0.2427 -0.0479 -0.0316 0.5336 -0.0047 0.2958 -0.0214 0.1569 0.0639 0.4819 0.1001 -0.1302 0.5265 130. (0.00039) RY*( 6) C 9 s( 0.03%)p99.99( 35.14%)d99.99( 64.83%) -0.0000 -0.0050 0.0169 -0.0037 -0.0197 -0.5582 -0.0101 -0.1802 -0.0175 -0.0811 0.4883 0.6100 0.1202 0.1336 0.0736 131. (0.00013) RY*( 7) C 9 s( 35.21%)p 0.36( 12.75%)d 1.48( 52.03%) -0.0000 0.0034 0.5931 -0.0173 0.0056 0.0169 -0.0022 0.2986 0.0223 0.1937 0.4985 -0.2481 -0.3152 0.2406 -0.2304 132. (0.00005) RY*( 8) C 9 s( 29.92%)p 0.05( 1.42%)d 2.30( 68.66%) 133. (0.00001) RY*( 9) C 9 s( 6.81%)p 0.21( 1.46%)d13.47( 91.73%) 134. (0.00001) RY*(10) C 9 s( 84.59%)p 0.02( 1.96%)d 0.16( 13.46%) 135. (0.00402) RY*( 1) C 10 s( 0.67%)p99.99( 89.51%)d14.74( 9.82%) -0.0000 0.0023 0.0814 0.0051 0.0100 0.6104 0.0221 0.5883 -0.0102 -0.4193 0.1871 0.0039 -0.1727 -0.1585 0.0910 136. (0.00321) RY*( 2) C 10 s( 1.57%)p61.90( 96.92%)d 0.97( 1.51%) 0.0000 0.0157 0.1225 -0.0201 -0.0290 0.7527 0.0259 -0.4909 0.0060 0.4002 -0.0609 0.0975 -0.0028 -0.0091 -0.0429 137. (0.00193) RY*( 3) C 10 s( 5.66%)p15.46( 87.48%)d 1.21( 6.87%) -0.0000 0.0057 0.2377 0.0074 -0.0146 -0.0003 -0.0038 -0.5646 -0.0285 -0.7450 -0.1139 -0.1523 0.0457 -0.1707 0.0354 138. (0.00039) RY*( 4) C 10 s( 73.86%)p 0.07( 5.45%)d 0.28( 20.69%) -0.0000 -0.0025 0.8593 0.0115 0.0013 -0.1432 0.0285 0.0529 -0.0074 0.1741 0.3087 -0.2017 -0.1708 0.2001 0.0419 139. (0.00012) RY*( 5) C 10 s( 25.34%)p 0.17( 4.36%)d 2.77( 70.30%) 0.0000 0.0042 0.3888 0.3197 0.0154 -0.0800 -0.0064 0.1816 -0.0007 0.0625 -0.4376 0.5001 0.2482 -0.4313 -0.1175 140. (0.00008) RY*( 6) C 10 s( 1.48%)p 3.77( 5.58%)d62.73( 92.94%) 141. (0.00005) RY*( 7) C 10 s( 17.95%)p 0.33( 5.90%)d 4.24( 76.14%) 142. (0.00002) RY*( 8) C 10 s( 33.30%)p 0.01( 0.22%)d 2.00( 66.48%) 143. (0.00000) RY*( 9) C 10 s( 37.50%)p 0.09( 3.26%)d 1.58( 59.25%) 144. (0.00001) RY*(10) C 10 s( 2.66%)p 0.58( 1.55%)d35.98( 95.79%) 145. (0.00393) RY*( 1) C 11 s( 0.94%)p97.30( 91.38%)d 8.18( 7.68%) -0.0000 -0.0037 0.0950 0.0189 -0.0174 -0.7931 -0.0103 -0.3237 0.0111 0.4236 0.1022 0.0157 -0.1289 -0.2094 0.0753 146. (0.00110) RY*( 2) C 11 s( 13.49%)p 6.39( 86.20%)d 0.02( 0.31%) -0.0000 0.0050 0.3643 -0.0462 0.0255 -0.4295 -0.0385 0.7518 0.0168 -0.3316 0.0297 -0.0206 -0.0422 -0.0050 0.0015 147. (0.00015) RY*( 3) C 11 s( 11.88%)p 7.08( 84.08%)d 0.34( 4.04%) 0.0000 0.0032 0.3120 0.1464 -0.0085 -0.1175 -0.0125 -0.5275 -0.0209 -0.7403 -0.0608 0.1161 0.0644 -0.1373 0.0155 148. (0.00000) RY*( 4) C 11 s( 97.61%)p 0.02( 2.39%)d 0.00( 0.00%) 149. (0.00001) RY*( 5) C 11 s( 75.27%)p 0.33( 24.72%)d 0.00( 0.01%) 150. (0.00000) RY*( 6) C 11 s( 0.02%)p95.61( 1.59%)d99.99( 98.40%) 151. (0.00001) RY*( 7) C 11 s( 0.14%)p10.09( 1.37%)d99.99( 98.50%) 152. (0.00001) RY*( 8) C 11 s( 0.05%)p42.87( 2.28%)d99.99( 97.67%) 153. (0.00001) RY*( 9) C 11 s( 0.58%)p 9.87( 5.70%)d99.99( 93.72%) 154. (0.00000) RY*(10) C 11 s( 0.04%)p15.04( 0.54%)d99.99( 99.43%) 155. (0.00067) RY*( 1) H 12 s(100.00%) -0.0012 1.0000 156. (0.00093) RY*( 1) H 13 s(100.00%) -0.0022 1.0000 157. (0.00122) RY*( 1) H 14 s(100.00%) -0.0025 1.0000 158. (0.00211) RY*( 1) H 15 s(100.00%) -0.0057 1.0000 159. (0.00224) RY*( 1) H 16 s(100.00%) -0.0056 1.0000 160. (0.00320) RY*( 1) C 17 s( 0.10%)p99.99( 95.26%)d47.05( 4.64%) 0.0000 -0.0016 0.0312 -0.0037 0.0108 0.6396 0.0098 0.6857 -0.0032 -0.2702 -0.0380 -0.0786 0.0380 0.1921 0.0216 161. (0.00093) RY*( 2) C 17 s( 11.83%)p 6.28( 74.30%)d 1.17( 13.87%) -0.0000 -0.0100 0.3437 0.0103 0.0003 -0.6388 -0.0150 0.4966 -0.0109 -0.2966 0.0711 -0.1266 0.2074 -0.2159 0.1673 162. (0.00057) RY*( 3) C 17 s( 6.24%)p 8.58( 53.55%)d 6.44( 40.21%) -0.0000 -0.0075 0.2496 -0.0040 0.0114 -0.1510 -0.0098 0.4031 0.0104 0.5915 -0.0972 0.2990 -0.4524 0.0822 -0.3030 163. (0.00012) RY*( 4) C 17 s( 37.29%)p 0.32( 11.99%)d 1.36( 50.73%) 0.0000 0.0038 0.5966 0.1302 0.0061 0.1065 0.0084 -0.1827 -0.0133 0.2736 -0.3720 -0.1011 0.3610 0.3661 0.3070 164. (0.00006) RY*( 5) C 17 s( 13.96%)p 2.91( 40.66%)d 3.25( 45.38%) 165. (0.00003) RY*( 6) C 17 s( 15.49%)p 1.14( 17.64%)d 4.32( 66.87%) 166. (0.00001) RY*( 7) C 17 s( 97.35%)p 0.01( 0.71%)d 0.02( 1.94%) 167. (0.00001) RY*( 8) C 17 s( 1.33%)p 1.50( 2.00%)d72.70( 96.67%) 168. (0.00001) RY*( 9) C 17 s( 15.52%)p 0.25( 3.95%)d 5.19( 80.53%) 169. (0.00001) RY*(10) C 17 s( 0.91%)p 0.18( 0.17%)d99.99( 98.93%) 170. (0.00081) RY*( 1) H 18 s(100.00%) -0.0005 1.0000 171. (0.00135) RY*( 1) H 19 s(100.00%) -0.0013 1.0000 172. (0.00100) RY*( 1) H 20 s(100.00%) -0.0014 1.0000 173. (0.00116) RY*( 1) H 21 s(100.00%) -0.0023 1.0000 174. (0.00098) RY*( 1) H 22 s(100.00%) -0.0017 1.0000 175. (0.00119) RY*( 1) H 23 s(100.00%) -0.0023 1.0000 176. (0.00091) RY*( 1) H 24 s(100.00%) -0.0013 1.0000 177. (0.00078) RY*( 1) H 25 s(100.00%) -0.0006 1.0000 178. (0.00147) RY*( 1) H 26 s(100.00%) -0.0018 1.0000 179. (0.01924) BD*( 1) C 1 - C 2 ( 50.97%) 0.7139* C 1 s( 28.73%)p 2.48( 71.23%)d 0.00( 0.05%) 0.0004 0.5359 -0.0103 0.0012 0.2321 0.0050 0.8055 0.0058 -0.0977 0.0032 0.0098 -0.0007 -0.0053 -0.0162 -0.0093 ( 49.03%) -0.7002* C 2 s( 29.12%)p 2.43( 70.85%)d 0.00( 0.02%) -0.0001 0.5396 0.0028 -0.0043 -0.2542 0.0078 -0.7952 0.0113 0.1066 -0.0008 0.0071 -0.0019 -0.0027 -0.0099 -0.0092 180. (0.00923) BD*( 1) C 1 - H 24 ( 38.16%) 0.6178* C 1 s( 23.36%)p 3.28( 76.57%)d 0.00( 0.06%) 0.0000 -0.4834 -0.0031 0.0001 0.2577 0.0009 0.3396 0.0153 0.7640 -0.0032 -0.0041 -0.0107 -0.0133 0.0006 -0.0174 ( 61.84%) -0.7864* H 24 s(100.00%) -1.0000 -0.0013 181. (0.00578) BD*( 1) C 1 - H 25 ( 37.97%) 0.6162* C 1 s( 23.78%)p 3.20( 76.16%)d 0.00( 0.06%) 0.0001 -0.4877 -0.0018 0.0006 -0.6654 0.0143 0.4797 0.0088 -0.2973 -0.0033 0.0175 -0.0111 0.0077 -0.0062 0.0078 ( 62.03%) -0.7876* H 25 s(100.00%) -1.0000 -0.0006 182. (0.00703) BD*( 1) C 1 - H 26 ( 37.53%) 0.6126* C 1 s( 24.11%)p 3.14( 75.83%)d 0.00( 0.06%) 0.0000 0.4911 0.0028 -0.0003 -0.6602 0.0085 -0.0678 -0.0142 0.5635 0.0004 0.0025 -0.0203 -0.0022 0.0119 0.0035 ( 62.47%) -0.7904* H 26 s(100.00%) 1.0000 0.0018 183. (0.02473) BD*( 1) C 2 - C 3 ( 49.07%) 0.7005* C 2 s( 35.65%)p 1.80( 64.31%)d 0.00( 0.04%) 0.0002 -0.5970 0.0074 -0.0009 -0.7605 -0.0128 -0.1330 0.0175 0.2158 0.0028 -0.0069 0.0090 0.0022 -0.0123 0.0082 ( 50.93%) -0.7136* C 3 s( 36.20%)p 1.76( 63.76%)d 0.00( 0.04%) -0.0000 -0.6016 0.0069 -0.0031 0.7480 0.0053 0.1636 0.0262 -0.2248 -0.0035 -0.0025 0.0097 0.0007 -0.0152 0.0092 184. (0.03924) BD*( 1) C 2 - C 7 ( 49.29%) 0.7021* C 2 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) 0.0002 -0.5930 -0.0020 -0.0031 0.5416 0.0127 -0.5878 0.0125 -0.0940 -0.0044 0.0163 0.0023 -0.0020 0.0029 0.0105 ( 50.71%) -0.7121* C 7 s( 37.76%)p 1.65( 62.20%)d 0.00( 0.04%) 0.0001 -0.6145 -0.0031 -0.0014 -0.4509 0.0120 0.6364 0.0070 0.1157 -0.0087 0.0164 0.0020 -0.0041 0.0037 0.0070 185. (0.37442) BD*( 2) C 2 - C 7 ( 50.79%) 0.7127* C 2 s( 0.03%)p99.99( 99.92%)d 1.79( 0.05%) 0.0003 0.0163 -0.0048 0.0006 0.2508 -0.0037 0.0603 0.0051 0.9657 0.0027 0.0053 -0.0040 0.0217 -0.0018 -0.0010 ( 49.21%) -0.7015* C 7 s( 0.03%)p99.99( 99.93%)d 1.53( 0.04%) -0.0002 -0.0088 -0.0144 -0.0008 0.2636 -0.0237 0.0035 -0.0076 0.9639 -0.0036 -0.0014 0.0175 -0.0068 0.0059 -0.0068 186. (0.01920) BD*( 1) C 3 - C 4 ( 49.81%) 0.7058* C 3 s( 36.24%)p 1.76( 63.72%)d 0.00( 0.04%) 0.0000 -0.6018 0.0121 0.0004 -0.2866 -0.0372 -0.7341 -0.0047 0.1211 0.0114 -0.0076 0.0016 0.0040 0.0143 0.0103 ( 50.19%) -0.7085* C 4 s( 35.97%)p 1.78( 63.99%)d 0.00( 0.04%) 0.0000 -0.5997 0.0098 -0.0006 0.2308 -0.0269 0.7598 0.0307 -0.0876 0.0067 -0.0124 0.0029 0.0047 0.0106 0.0104 187. (0.34317) BD*( 2) C 3 - C 4 ( 49.43%) 0.7031* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0001 -0.0068 0.0008 0.0009 -0.2841 0.0012 -0.0415 0.0001 -0.9576 0.0033 -0.0056 0.0048 -0.0210 0.0023 -0.0010 ( 50.57%) -0.7111* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0001 0.0010 0.0006 -0.0001 -0.2886 0.0017 -0.0220 0.0004 -0.9569 0.0079 0.0044 0.0154 0.0133 0.0046 -0.0100 188. (0.01772) BD*( 1) C 3 - H 23 ( 38.35%) 0.6192* C 3 s( 27.54%)p 2.63( 72.42%)d 0.00( 0.04%) 0.0004 -0.5246 -0.0153 0.0022 -0.5253 0.0084 0.6562 -0.0204 0.1311 -0.0017 0.0167 0.0039 -0.0040 0.0033 0.0107 ( 61.65%) -0.7852* H 23 s(100.00%) -1.0000 -0.0023 189. (0.01917) BD*( 1) C 4 - C 5 ( 50.17%) 0.7083* C 4 s( 36.08%)p 1.77( 63.88%)d 0.00( 0.04%) -0.0000 0.6006 -0.0099 0.0005 -0.4715 0.0147 0.6311 0.0384 0.1283 -0.0052 -0.0161 -0.0054 0.0045 -0.0002 -0.0099 ( 49.83%) -0.7059* C 5 s( 36.22%)p 1.76( 63.75%)d 0.00( 0.04%) -0.0000 0.6017 -0.0122 -0.0004 0.5160 0.0372 -0.5874 0.0081 -0.1571 -0.0110 -0.0149 -0.0037 0.0045 -0.0060 -0.0100 190. (0.01674) BD*( 1) C 4 - H 22 ( 38.22%) 0.6182* C 4 s( 27.93%)p 2.58( 72.02%)d 0.00( 0.04%) 0.0003 -0.5283 -0.0159 0.0009 -0.7995 0.0225 -0.1452 0.0041 0.2439 -0.0065 -0.0056 0.0100 0.0018 -0.0148 0.0088 ( 61.78%) -0.7860* H 22 s(100.00%) -1.0000 -0.0017 191. (0.02432) BD*( 1) C 5 - C 6 ( 50.92%) 0.7136* C 5 s( 36.20%)p 1.76( 63.76%)d 0.00( 0.04%) 0.0000 0.6016 -0.0066 0.0030 -0.7531 -0.0141 -0.1101 0.0234 0.2399 0.0039 0.0084 -0.0100 -0.0027 0.0128 -0.0088 ( 49.08%) -0.7006* C 6 s( 35.67%)p 1.80( 64.29%)d 0.00( 0.04%) -0.0002 0.5972 -0.0070 0.0009 0.7593 0.0057 0.1431 0.0219 -0.2133 -0.0028 0.0030 -0.0089 -0.0006 0.0139 -0.0082 192. (0.35231) BD*( 2) C 5 - C 6 ( 49.38%) 0.7027* C 5 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0002 0.0079 0.0003 -0.0002 -0.2979 -0.0002 0.0016 0.0011 -0.9543 0.0026 0.0046 0.0135 0.0148 0.0043 -0.0078 ( 50.62%) -0.7115* C 6 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0000 -0.0069 0.0030 -0.0002 -0.2688 0.0007 0.0203 0.0027 -0.9627 -0.0000 0.0018 -0.0171 0.0085 -0.0054 0.0112 193. (0.01777) BD*( 1) C 5 - H 21 ( 38.31%) 0.6190* C 5 s( 27.56%)p 2.63( 72.40%)d 0.00( 0.04%) 0.0004 -0.5248 -0.0152 0.0022 -0.2758 0.0019 -0.8006 0.0220 0.0804 -0.0008 -0.0110 0.0019 0.0036 0.0133 0.0109 ( 61.69%) -0.7854* H 21 s(100.00%) -1.0000 -0.0023 194. (0.03757) BD*( 1) C 6 - C 7 ( 49.39%) 0.7028* C 6 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) 0.0001 -0.5924 -0.0010 -0.0032 0.3078 0.0162 0.7411 -0.0064 -0.0660 -0.0053 -0.0107 0.0015 0.0015 0.0130 0.0105 ( 50.61%) -0.7114* C 7 s( 37.84%)p 1.64( 62.13%)d 0.00( 0.03%) 0.0002 -0.6151 -0.0012 -0.0016 -0.2142 0.0203 -0.7562 -0.0010 0.0561 -0.0061 -0.0106 -0.0000 0.0024 0.0134 0.0072 195. (0.01905) BD*( 1) C 6 - C 17 ( 48.87%) 0.6991* C 6 s( 29.19%)p 2.43( 70.79%)d 0.00( 0.02%) 0.0001 -0.5402 -0.0032 0.0043 0.5058 -0.0115 -0.6550 0.0083 -0.1511 0.0019 0.0115 0.0036 -0.0032 0.0032 0.0087 ( 51.13%) -0.7150* C 17 s( 28.72%)p 2.48( 71.23%)d 0.00( 0.05%) -0.0004 -0.5358 0.0105 -0.0013 -0.4924 -0.0043 0.6629 0.0028 0.1745 0.0037 0.0179 0.0036 -0.0057 0.0055 0.0090 196. (0.03179) BD*( 1) C 7 - O 8 ( 66.85%) 0.8176* C 7 s( 24.22%)p 3.12( 75.59%)d 0.01( 0.19%) -0.0002 0.4919 -0.0117 -0.0056 -0.8240 -0.0191 -0.1502 0.0031 0.2299 0.0341 0.0128 -0.0183 -0.0034 0.0335 -0.0169 ( 33.15%) -0.5757* O 8 s( 31.57%)p 2.17( 68.35%)d 0.00( 0.08%) -0.0001 0.5619 -0.0042 -0.0009 0.7864 0.0070 0.1353 0.0019 -0.2160 0.0096 0.0047 -0.0205 -0.0016 0.0181 0.0010 197. (0.03153) BD*( 1) O 8 - C 9 ( 32.41%) 0.5693* O 8 s( 26.84%)p 2.72( 73.09%)d 0.00( 0.07%) 0.0001 -0.5180 0.0082 0.0009 0.5128 0.0157 0.2088 0.0025 0.6512 -0.0023 -0.0040 -0.0102 -0.0092 -0.0033 -0.0225 ( 67.59%) -0.8221* C 9 s( 20.88%)p 3.78( 78.87%)d 0.01( 0.25%) -0.0001 -0.4556 0.0349 0.0031 -0.5364 -0.0053 -0.2029 -0.0089 -0.6766 -0.0434 -0.0121 -0.0401 -0.0149 -0.0135 -0.0188 198. (0.02074) BD*( 1) C 9 - C 10 ( 49.75%) 0.7054* C 9 s( 29.22%)p 2.42( 70.72%)d 0.00( 0.05%) 0.0001 0.5403 -0.0185 0.0008 -0.8001 0.0001 0.0618 -0.0048 0.2513 0.0076 -0.0026 -0.0135 -0.0001 0.0168 -0.0086 ( 50.25%) -0.7088* C 10 s( 32.25%)p 2.10( 67.71%)d 0.00( 0.04%) 0.0000 0.5678 -0.0034 0.0001 0.7916 0.0098 -0.0630 -0.0163 -0.2146 0.0066 -0.0017 -0.0098 -0.0017 0.0162 -0.0087 199. (0.02467) BD*( 1) C 9 - H 15 ( 38.94%) 0.6240* C 9 s( 25.31%)p 2.95( 74.62%)d 0.00( 0.07%) 0.0001 -0.5027 -0.0192 -0.0006 -0.1794 0.0046 -0.5481 0.0184 0.6428 0.0022 -0.0043 0.0082 0.0226 0.0082 -0.0083 ( 61.06%) -0.7814* H 15 s(100.00%) -1.0000 -0.0057 200. (0.02966) BD*( 1) C 9 - H 16 ( 38.81%) 0.6230* C 9 s( 24.75%)p 3.04( 75.18%)d 0.00( 0.08%) -0.0000 0.4973 0.0139 0.0000 0.1955 -0.0053 -0.8081 0.0115 -0.2456 -0.0087 -0.0074 -0.0037 0.0122 -0.0204 -0.0109 ( 61.19%) -0.7822* H 16 s(100.00%) 1.0000 0.0056 201. (0.00836) BD*( 1) C 10 - C 11 ( 49.35%) 0.7025* C 10 s( 38.39%)p 1.60( 61.57%)d 0.00( 0.04%) -0.0000 -0.6193 0.0202 -0.0004 0.4371 0.0357 -0.6301 -0.0184 0.1615 0.0024 0.0140 -0.0042 0.0076 0.0058 0.0075 ( 50.65%) -0.7117* C 11 s( 39.20%)p 1.55( 60.76%)d 0.00( 0.04%) -0.0001 -0.6258 0.0196 -0.0002 -0.4751 -0.0141 0.5404 0.0317 -0.2974 -0.0117 0.0153 -0.0060 0.0093 0.0019 0.0075 202. (0.01425) BD*( 2) C 10 - C 11 ( 49.87%) 0.7062* C 10 s( 0.31%)p99.99( 99.63%)d 0.22( 0.07%) -0.0001 0.0553 0.0016 0.0005 -0.3009 0.0068 -0.4743 0.0153 -0.8246 0.0232 0.0008 0.0137 -0.0118 0.0131 0.0129 ( 50.13%) -0.7080* C 11 s( 0.28%)p99.99( 99.65%)d 0.26( 0.07%) 0.0001 0.0529 -0.0010 0.0002 -0.2204 0.0091 -0.5675 0.0130 -0.7905 0.0253 -0.0045 -0.0143 0.0119 -0.0151 -0.0111 203. (0.01723) BD*( 1) C 10 - H 14 ( 38.30%) 0.6188* C 10 s( 29.07%)p 2.44( 70.87%)d 0.00( 0.06%) 0.0004 -0.5388 -0.0203 0.0005 0.3000 -0.0042 0.6099 -0.0116 -0.4965 0.0073 -0.0104 0.0090 0.0182 0.0077 0.0003 ( 61.70%) -0.7855* H 14 s(100.00%) -1.0000 -0.0025 204. (0.00743) BD*( 1) C 11 - H 12 ( 38.79%) 0.6228* C 11 s( 30.41%)p 2.29( 69.53%)d 0.00( 0.06%) -0.0002 0.5514 0.0068 -0.0005 -0.8019 0.0012 0.0542 0.0146 0.2216 -0.0090 -0.0010 -0.0118 -0.0008 0.0191 -0.0096 ( 61.21%) -0.7824* H 12 s(100.00%) 1.0000 0.0012 205. (0.01041) BD*( 1) C 11 - H 13 ( 39.18%) 0.6260* C 11 s( 30.11%)p 2.32( 69.83%)d 0.00( 0.06%) 0.0003 -0.5486 -0.0102 -0.0004 -0.2850 0.0207 -0.6169 -0.0105 0.4857 0.0001 -0.0110 0.0099 0.0185 0.0072 0.0005 ( 60.82%) -0.7798* H 13 s(100.00%) -1.0000 -0.0022 206. (0.00515) BD*( 1) C 17 - H 18 ( 38.32%) 0.6190* C 17 s( 23.89%)p 3.18( 76.05%)d 0.00( 0.06%) 0.0001 -0.4888 -0.0028 0.0005 -0.2975 0.0148 -0.7191 -0.0039 0.3932 -0.0041 -0.0121 0.0066 0.0157 0.0119 0.0048 ( 61.68%) -0.7854* H 18 s(100.00%) -1.0000 -0.0005 207. (0.00702) BD*( 1) C 17 - H 19 ( 37.87%) 0.6153* C 17 s( 24.12%)p 3.14( 75.82%)d 0.00( 0.06%) -0.0000 0.4911 0.0017 -0.0004 -0.8173 -0.0001 -0.1406 0.0134 -0.2652 0.0045 0.0066 0.0123 0.0023 0.0177 -0.0083 ( 62.13%) -0.7883* H 19 s(100.00%) 1.0000 0.0013 208. (0.00910) BD*( 1) C 17 - H 20 ( 37.76%) 0.6145* C 17 s( 23.26%)p 3.30( 76.68%)d 0.00( 0.06%) 0.0000 -0.4823 -0.0034 0.0002 0.0160 0.0083 -0.1504 -0.0098 -0.8624 0.0003 -0.0001 -0.0009 -0.0058 0.0001 -0.0238 ( 62.24%) -0.7889* H 20 s(100.00%) -1.0000 -0.0014 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 97.3 73.3 96.4 73.7 1.0 -- -- -- 2. BD ( 1) C 1 - H 24 151.1 233.1 150.0 233.9 1.1 -- -- -- 5. BD ( 1) C 2 - C 3 106.0 10.8 105.6 8.5 2.2 73.6 194.1 3.3 6. BD ( 1) C 2 - C 7 82.5 130.2 83.0 133.9 3.8 97.8 304.3 5.8 7. BD ( 2) C 2 - C 7 82.5 130.2 14.8 14.8 89.0 166.0 179.0 91.8 8. BD ( 1) C 3 - C 4 97.7 70.6 99.3 66.3 4.6 84.3 255.5 5.3 9. BD ( 2) C 3 - C 4 97.7 70.6 16.7 8.3 89.7 163.1 184.3 90.7 11. BD ( 1) C 4 - C 5 79.6 129.3 81.4 124.3 5.2 101.9 313.7 4.5 13. BD ( 1) C 5 - C 6 73.4 189.9 72.5 186.5 3.4 105.4 12.2 2.5 14. BD ( 2) C 5 - C 6 73.4 189.9 162.6 179.5 89.5 15.6 355.1 91.5 16. BD ( 1) C 6 - C 7 85.8 249.6 84.9 246.2 3.5 93.7 75.6 6.1 17. BD ( 1) C 6 - C 17 79.2 126.9 -- -- -- 102.1 306.7 1.3 18. BD ( 1) C 7 - O 8 73.9 190.0 72.9 189.9 1.0 104.4 9.8 1.7 19. BD ( 1) O 8 - C 9 140.1 201.7 138.7 201.8 1.3 38.9 21.4 1.0 20. BD ( 1) C 9 - C 10 74.4 176.1 72.1 175.9 2.3 104.5 354.4 2.0 21. BD ( 1) C 9 - H 15 139.9 72.7 139.2 71.7 1.0 -- -- -- 22. BD ( 1) C 9 - H 16 107.8 281.4 107.3 283.4 2.0 -- -- -- 23. BD ( 1) C 10 - C 11 107.1 128.0 101.5 126.1 5.9 67.7 310.5 5.7 24. BD ( 2) C 10 - C 11 107.1 128.0 145.8 237.4 86.2 142.2 249.1 86.0 26. BD ( 1) C 11 - H 12 74.0 177.1 75.2 175.1 2.3 -- -- -- 27. BD ( 1) C 11 - H 13 125.4 63.9 125.5 67.2 2.7 -- -- -- 30. BD ( 1) C 17 - H 20 10.0 94.4 10.6 98.6 1.0 -- -- -- 43. LP ( 1) O 8 -- -- 43.7 126.6 -- -- -- -- 44. LP ( 2) O 8 -- -- 63.3 274.8 -- -- -- -- 185. BD*( 2) C 2 - C 7 82.5 130.2 14.8 14.8 89.0 166.0 179.0 91.8 187. BD*( 2) C 3 - C 4 97.7 70.6 16.7 8.3 89.7 163.1 184.3 90.7 192. BD*( 2) C 5 - C 6 73.4 189.9 162.6 179.5 89.5 15.6 355.1 91.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 65. RY*( 1) C 3 1.45 1.93 0.048 1. BD ( 1) C 1 - C 2 /105. RY*( 1) C 7 1.54 1.85 0.048 1. BD ( 1) C 1 - C 2 /183. BD*( 1) C 2 - C 3 2.73 1.28 0.053 1. BD ( 1) C 1 - C 2 /184. BD*( 1) C 2 - C 7 2.64 1.26 0.052 1. BD ( 1) C 1 - C 2 /186. BD*( 1) C 3 - C 4 3.16 1.28 0.057 1. BD ( 1) C 1 - C 2 /194. BD*( 1) C 6 - C 7 3.33 1.26 0.058 2. BD ( 1) C 1 - H 24 / 57. RY*( 3) C 2 1.20 1.36 0.036 2. BD ( 1) C 1 - H 24 /184. BD*( 1) C 2 - C 7 0.60 1.15 0.023 2. BD ( 1) C 1 - H 24 /185. BD*( 2) C 2 - C 7 3.90 0.56 0.046 3. BD ( 1) C 1 - H 25 /184. BD*( 1) C 2 - C 7 3.09 1.15 0.053 3. BD ( 1) C 1 - H 25 /185. BD*( 2) C 2 - C 7 1.10 0.56 0.024 4. BD ( 1) C 1 - H 26 / 56. RY*( 2) C 2 0.55 1.65 0.027 4. BD ( 1) C 1 - H 26 /183. BD*( 1) C 2 - C 3 2.81 1.16 0.051 4. BD ( 1) C 1 - H 26 /185. BD*( 2) C 2 - C 7 0.71 0.55 0.020 5. BD ( 1) C 2 - C 3 / 45. RY*( 1) C 1 0.85 1.56 0.033 5. BD ( 1) C 2 - C 3 / 75. RY*( 1) C 4 0.74 2.03 0.035 5. BD ( 1) C 2 - C 3 / 76. RY*( 2) C 4 1.76 1.41 0.045 5. BD ( 1) C 2 - C 3 /106. RY*( 2) C 7 1.41 1.76 0.045 5. BD ( 1) C 2 - C 3 /179. BD*( 1) C 1 - C 2 2.38 1.13 0.047 5. BD ( 1) C 2 - C 3 /182. BD*( 1) C 1 - H 26 0.72 1.14 0.026 5. BD ( 1) C 2 - C 3 /184. BD*( 1) C 2 - C 7 5.28 1.37 0.076 5. BD ( 1) C 2 - C 3 /186. BD*( 1) C 3 - C 4 4.41 1.39 0.070 5. BD ( 1) C 2 - C 3 /188. BD*( 1) C 3 - H 23 1.45 1.16 0.037 5. BD ( 1) C 2 - C 3 /190. BD*( 1) C 4 - H 22 2.89 1.16 0.052 5. BD ( 1) C 2 - C 3 /196. BD*( 1) C 7 - O 8 4.80 1.09 0.065 6. BD ( 1) C 2 - C 7 / 45. RY*( 1) C 1 0.65 1.56 0.029 6. BD ( 1) C 2 - C 7 / 65. RY*( 1) C 3 0.68 2.05 0.033 6. BD ( 1) C 2 - C 7 / 66. RY*( 2) C 3 0.75 1.50 0.030 6. BD ( 1) C 2 - C 7 / 95. RY*( 1) C 6 1.69 2.00 0.052 6. BD ( 1) C 2 - C 7 / 96. RY*( 2) C 6 0.78 1.84 0.034 6. BD ( 1) C 2 - C 7 /115. RY*( 1) O 8 0.62 1.92 0.031 6. BD ( 1) C 2 - C 7 /179. BD*( 1) C 1 - C 2 2.34 1.14 0.046 6. BD ( 1) C 2 - C 7 /181. BD*( 1) C 1 - H 25 0.60 1.14 0.023 6. BD ( 1) C 2 - C 7 /183. BD*( 1) C 2 - C 3 5.32 1.39 0.077 6. BD ( 1) C 2 - C 7 /188. BD*( 1) C 3 - H 23 2.66 1.16 0.050 6. BD ( 1) C 2 - C 7 /194. BD*( 1) C 6 - C 7 5.50 1.37 0.078 6. BD ( 1) C 2 - C 7 /195. BD*( 1) C 6 - C 17 4.01 1.14 0.061 6. BD ( 1) C 2 - C 7 /196. BD*( 1) C 7 - O 8 0.65 1.10 0.024 6. BD ( 1) C 2 - C 7 /197. BD*( 1) O 8 - C 9 0.74 1.02 0.025 7. BD ( 2) C 2 - C 7 / 47. RY*( 3) C 1 0.53 1.62 0.029 7. BD ( 2) C 2 - C 7 / 67. RY*( 3) C 3 1.06 1.97 0.045 7. BD ( 2) C 2 - C 7 / 97. RY*( 3) C 6 0.60 1.14 0.026 7. BD ( 2) C 2 - C 7 /180. BD*( 1) C 1 - H 24 2.63 0.67 0.041 7. BD ( 2) C 2 - C 7 /181. BD*( 1) C 1 - H 25 0.93 0.68 0.025 7. BD ( 2) C 2 - C 7 /187. BD*( 2) C 3 - C 4 21.17 0.32 0.073 7. BD ( 2) C 2 - C 7 /192. BD*( 2) C 5 - C 6 23.82 0.32 0.078 7. BD ( 2) C 2 - C 7 /197. BD*( 1) O 8 - C 9 1.28 0.55 0.026 7. BD ( 2) C 2 - C 7 /198. BD*( 1) C 9 - C 10 0.82 0.67 0.023 8. BD ( 1) C 3 - C 4 / 56. RY*( 2) C 2 3.05 1.87 0.068 8. BD ( 1) C 3 - C 4 / 85. RY*( 1) C 5 0.60 2.04 0.031 8. BD ( 1) C 3 - C 4 / 86. RY*( 2) C 5 1.81 1.49 0.047 8. BD ( 1) C 3 - C 4 /179. BD*( 1) C 1 - C 2 3.93 1.13 0.060 8. BD ( 1) C 3 - C 4 /183. BD*( 1) C 2 - C 3 4.69 1.39 0.072 8. BD ( 1) C 3 - C 4 /188. BD*( 1) C 3 - H 23 1.56 1.16 0.038 8. BD ( 1) C 3 - C 4 /189. BD*( 1) C 4 - C 5 4.15 1.39 0.068 8. BD ( 1) C 3 - C 4 /190. BD*( 1) C 4 - H 22 1.50 1.16 0.037 8. BD ( 1) C 3 - C 4 /193. BD*( 1) C 5 - H 21 3.14 1.16 0.054 9. BD ( 2) C 3 - C 4 / 61. RY*( 7) C 2 0.53 2.03 0.032 9. BD ( 2) C 3 - C 4 / 78. RY*( 4) C 4 0.54 1.14 0.024 9. BD ( 2) C 3 - C 4 / 88. RY*( 4) C 5 1.54 1.56 0.048 9. BD ( 2) C 3 - C 4 /185. BD*( 2) C 2 - C 7 23.31 0.31 0.077 9. BD ( 2) C 3 - C 4 /192. BD*( 2) C 5 - C 6 21.20 0.32 0.073 10. BD ( 1) C 3 - H 23 / 55. RY*( 1) C 2 1.25 1.74 0.042 10. BD ( 1) C 3 - H 23 / 75. RY*( 1) C 4 1.20 1.82 0.042 10. BD ( 1) C 3 - H 23 /183. BD*( 1) C 2 - C 3 1.58 1.17 0.039 10. BD ( 1) C 3 - H 23 /184. BD*( 1) C 2 - C 7 4.99 1.16 0.068 10. BD ( 1) C 3 - H 23 /186. BD*( 1) C 3 - C 4 1.14 1.18 0.033 10. BD ( 1) C 3 - H 23 /189. BD*( 1) C 4 - C 5 4.05 1.18 0.062 11. BD ( 1) C 4 - C 5 / 65. RY*( 1) C 3 0.53 2.04 0.029 11. BD ( 1) C 4 - C 5 / 66. RY*( 2) C 3 1.86 1.50 0.047 11. BD ( 1) C 4 - C 5 / 96. RY*( 2) C 6 3.02 1.84 0.067 11. BD ( 1) C 4 - C 5 /186. BD*( 1) C 3 - C 4 4.16 1.39 0.068 11. BD ( 1) C 4 - C 5 /188. BD*( 1) C 3 - H 23 3.12 1.16 0.054 11. BD ( 1) C 4 - C 5 /190. BD*( 1) C 4 - H 22 1.52 1.16 0.038 11. BD ( 1) C 4 - C 5 /191. BD*( 1) C 5 - C 6 4.65 1.39 0.072 11. BD ( 1) C 4 - C 5 /193. BD*( 1) C 5 - H 21 1.55 1.16 0.038 11. BD ( 1) C 4 - C 5 /195. BD*( 1) C 6 - C 17 3.91 1.14 0.060 12. BD ( 1) C 4 - H 22 / 65. RY*( 1) C 3 1.06 1.83 0.040 12. BD ( 1) C 4 - H 22 / 85. RY*( 1) C 5 1.09 1.83 0.040 12. BD ( 1) C 4 - H 22 /183. BD*( 1) C 2 - C 3 4.30 1.18 0.064 12. BD ( 1) C 4 - H 22 /186. BD*( 1) C 3 - C 4 1.23 1.18 0.034 12. BD ( 1) C 4 - H 22 /189. BD*( 1) C 4 - C 5 1.26 1.18 0.034 12. BD ( 1) C 4 - H 22 /191. BD*( 1) C 5 - C 6 4.33 1.17 0.064 13. BD ( 1) C 5 - C 6 / 75. RY*( 1) C 4 0.74 2.03 0.035 13. BD ( 1) C 5 - C 6 / 76. RY*( 2) C 4 1.77 1.41 0.045 13. BD ( 1) C 5 - C 6 /105. RY*( 1) C 7 0.68 1.96 0.033 13. BD ( 1) C 5 - C 6 /106. RY*( 2) C 7 0.73 1.76 0.032 13. BD ( 1) C 5 - C 6 /160. RY*( 1) C 17 0.75 1.49 0.030 13. BD ( 1) C 5 - C 6 /189. BD*( 1) C 4 - C 5 4.44 1.39 0.070 13. BD ( 1) C 5 - C 6 /190. BD*( 1) C 4 - H 22 2.93 1.16 0.052 13. BD ( 1) C 5 - C 6 /193. BD*( 1) C 5 - H 21 1.45 1.16 0.037 13. BD ( 1) C 5 - C 6 /194. BD*( 1) C 6 - C 7 5.21 1.36 0.075 13. BD ( 1) C 5 - C 6 /195. BD*( 1) C 6 - C 17 2.36 1.14 0.046 13. BD ( 1) C 5 - C 6 /196. BD*( 1) C 7 - O 8 4.75 1.09 0.064 13. BD ( 1) C 5 - C 6 /207. BD*( 1) C 17 - H 19 0.65 1.15 0.025 14. BD ( 2) C 5 - C 6 / 78. RY*( 4) C 4 2.10 1.13 0.048 14. BD ( 2) C 5 - C 6 / 88. RY*( 4) C 5 0.55 1.56 0.029 14. BD ( 2) C 5 - C 6 /185. BD*( 2) C 2 - C 7 20.71 0.31 0.072 14. BD ( 2) C 5 - C 6 /187. BD*( 2) C 3 - C 4 22.92 0.31 0.075 14. BD ( 2) C 5 - C 6 /207. BD*( 1) C 17 - H 19 1.24 0.68 0.028 14. BD ( 2) C 5 - C 6 /208. BD*( 1) C 17 - H 20 2.71 0.67 0.042 15. BD ( 1) C 5 - H 21 / 75. RY*( 1) C 4 1.21 1.82 0.042 15. BD ( 1) C 5 - H 21 / 95. RY*( 1) C 6 1.41 1.78 0.045 15. BD ( 1) C 5 - H 21 /186. BD*( 1) C 3 - C 4 4.12 1.18 0.062 15. BD ( 1) C 5 - H 21 /189. BD*( 1) C 4 - C 5 1.15 1.18 0.033 15. BD ( 1) C 5 - H 21 /191. BD*( 1) C 5 - C 6 1.60 1.17 0.039 15. BD ( 1) C 5 - H 21 /194. BD*( 1) C 6 - C 7 4.98 1.15 0.068 16. BD ( 1) C 6 - C 7 / 55. RY*( 1) C 2 2.07 1.95 0.057 16. BD ( 1) C 6 - C 7 / 85. RY*( 1) C 5 0.65 2.05 0.033 16. BD ( 1) C 6 - C 7 / 86. RY*( 2) C 5 0.82 1.49 0.032 16. BD ( 1) C 6 - C 7 /115. RY*( 1) O 8 0.56 1.92 0.030 16. BD ( 1) C 6 - C 7 /160. RY*( 1) C 17 0.73 1.49 0.030 16. BD ( 1) C 6 - C 7 /179. BD*( 1) C 1 - C 2 4.08 1.14 0.061 16. BD ( 1) C 6 - C 7 /184. BD*( 1) C 2 - C 7 5.51 1.37 0.078 16. BD ( 1) C 6 - C 7 /191. BD*( 1) C 5 - C 6 5.18 1.39 0.076 16. BD ( 1) C 6 - C 7 /193. BD*( 1) C 5 - H 21 2.67 1.16 0.050 16. BD ( 1) C 6 - C 7 /195. BD*( 1) C 6 - C 17 2.32 1.14 0.046 16. BD ( 1) C 6 - C 7 /196. BD*( 1) C 7 - O 8 0.79 1.10 0.026 16. BD ( 1) C 6 - C 7 /197. BD*( 1) O 8 - C 9 1.19 1.02 0.031 16. BD ( 1) C 6 - C 7 /206. BD*( 1) C 17 - H 18 0.62 1.14 0.024 17. BD ( 1) C 6 - C 17 / 85. RY*( 1) C 5 1.39 1.93 0.047 17. BD ( 1) C 6 - C 17 /105. RY*( 1) C 7 1.78 1.85 0.052 17. BD ( 1) C 6 - C 17 /184. BD*( 1) C 2 - C 7 3.33 1.26 0.058 17. BD ( 1) C 6 - C 17 /189. BD*( 1) C 4 - C 5 3.14 1.28 0.057 17. BD ( 1) C 6 - C 17 /191. BD*( 1) C 5 - C 6 2.74 1.27 0.053 17. BD ( 1) C 6 - C 17 /194. BD*( 1) C 6 - C 7 2.58 1.25 0.051 18. BD ( 1) C 7 - O 8 / 55. RY*( 1) C 2 0.63 2.10 0.033 18. BD ( 1) C 7 - O 8 / 95. RY*( 1) C 6 0.84 2.14 0.038 18. BD ( 1) C 7 - O 8 /128. RY*( 4) C 9 0.94 1.96 0.038 18. BD ( 1) C 7 - O 8 /183. BD*( 1) C 2 - C 3 1.81 1.53 0.047 18. BD ( 1) C 7 - O 8 /184. BD*( 1) C 2 - C 7 1.25 1.52 0.039 18. BD ( 1) C 7 - O 8 /191. BD*( 1) C 5 - C 6 1.81 1.53 0.047 18. BD ( 1) C 7 - O 8 /194. BD*( 1) C 6 - C 7 1.20 1.51 0.038 18. BD ( 1) C 7 - O 8 /198. BD*( 1) C 9 - C 10 1.42 1.28 0.038 19. BD ( 1) O 8 - C 9 /107. RY*( 3) C 7 1.54 1.89 0.048 19. BD ( 1) O 8 - C 9 /137. RY*( 3) C 10 0.73 1.53 0.030 19. BD ( 1) O 8 - C 9 /185. BD*( 2) C 2 - C 7 2.57 0.86 0.046 19. BD ( 1) O 8 - C 9 /194. BD*( 1) C 6 - C 7 1.18 1.45 0.037 19. BD ( 1) O 8 - C 9 /202. BD*( 2) C 10 - C 11 1.58 0.84 0.033 20. BD ( 1) C 9 - C 10 /116. RY*( 2) O 8 1.02 1.89 0.039 20. BD ( 1) C 9 - C 10 /145. RY*( 1) C 11 1.79 1.74 0.050 20. BD ( 1) C 9 - C 10 /196. BD*( 1) C 7 - O 8 2.19 1.02 0.042 20. BD ( 1) C 9 - C 10 /200. BD*( 1) C 9 - H 16 0.51 1.05 0.021 20. BD ( 1) C 9 - C 10 /201. BD*( 1) C 10 - C 11 1.92 1.29 0.044 20. BD ( 1) C 9 - C 10 /204. BD*( 1) C 11 - H 12 2.56 1.08 0.047 21. BD ( 1) C 9 - H 15 /136. RY*( 2) C 10 1.14 1.20 0.033 21. BD ( 1) C 9 - H 15 /185. BD*( 2) C 2 - C 7 0.63 0.58 0.019 21. BD ( 1) C 9 - H 15 /203. BD*( 1) C 10 - H 14 3.31 0.96 0.050 22. BD ( 1) C 9 - H 16 /115. RY*( 1) O 8 0.68 1.71 0.030 22. BD ( 1) C 9 - H 16 /135. RY*( 1) C 10 0.66 1.65 0.030 22. BD ( 1) C 9 - H 16 /196. BD*( 1) C 7 - O 8 0.50 0.89 0.019 22. BD ( 1) C 9 - H 16 /201. BD*( 1) C 10 - C 11 2.46 1.16 0.048 22. BD ( 1) C 9 - H 16 /202. BD*( 2) C 10 - C 11 1.77 0.56 0.028 23. BD ( 1) C 10 - C 11 /125. RY*( 1) C 9 1.56 1.63 0.045 23. BD ( 1) C 10 - C 11 /198. BD*( 1) C 9 - C 10 1.54 1.16 0.038 23. BD ( 1) C 10 - C 11 /200. BD*( 1) C 9 - H 16 0.61 1.15 0.024 23. BD ( 1) C 10 - C 11 /203. BD*( 1) C 10 - H 14 1.27 1.18 0.035 23. BD ( 1) C 10 - C 11 /204. BD*( 1) C 11 - H 12 0.90 1.19 0.029 23. BD ( 1) C 10 - C 11 /205. BD*( 1) C 11 - H 13 0.74 1.18 0.026 24. BD ( 2) C 10 - C 11 /197. BD*( 1) O 8 - C 9 6.87 0.58 0.056 24. BD ( 2) C 10 - C 11 /200. BD*( 1) C 9 - H 16 1.42 0.69 0.028 25. BD ( 1) C 10 - H 14 /125. RY*( 1) C 9 0.94 1.41 0.033 25. BD ( 1) C 10 - H 14 /145. RY*( 1) C 11 1.09 1.62 0.038 25. BD ( 1) C 10 - H 14 /199. BD*( 1) C 9 - H 15 1.81 0.92 0.036 25. BD ( 1) C 10 - H 14 /201. BD*( 1) C 10 - C 11 1.05 1.17 0.031 25. BD ( 1) C 10 - H 14 /205. BD*( 1) C 11 - H 13 4.13 0.96 0.056 26. BD ( 1) C 11 - H 12 /135. RY*( 1) C 10 1.65 1.67 0.047 26. BD ( 1) C 11 - H 12 /198. BD*( 1) C 9 - C 10 5.40 0.95 0.064 26. BD ( 1) C 11 - H 12 /201. BD*( 1) C 10 - C 11 1.06 1.17 0.032 27. BD ( 1) C 11 - H 13 /135. RY*( 1) C 10 0.97 1.67 0.036 27. BD ( 1) C 11 - H 13 /136. RY*( 2) C 10 1.27 1.21 0.035 27. BD ( 1) C 11 - H 13 /201. BD*( 1) C 10 - C 11 0.98 1.17 0.030 27. BD ( 1) C 11 - H 13 /203. BD*( 1) C 10 - H 14 4.69 0.97 0.060 28. BD ( 1) C 17 - H 18 /194. BD*( 1) C 6 - C 7 3.20 1.14 0.054 29. BD ( 1) C 17 - H 19 /191. BD*( 1) C 5 - C 6 2.51 1.16 0.048 29. BD ( 1) C 17 - H 19 /192. BD*( 2) C 5 - C 6 1.26 0.56 0.026 30. BD ( 1) C 17 - H 20 / 97. RY*( 3) C 6 1.05 1.37 0.034 30. BD ( 1) C 17 - H 20 /191. BD*( 1) C 5 - C 6 0.66 1.16 0.025 30. BD ( 1) C 17 - H 20 /192. BD*( 2) C 5 - C 6 4.03 0.55 0.046 31. CR ( 1) C 1 / 55. RY*( 1) C 2 0.61 11.30 0.074 31. CR ( 1) C 1 /183. BD*( 1) C 2 - C 3 0.60 10.73 0.072 31. CR ( 1) C 1 /184. BD*( 1) C 2 - C 7 0.69 10.71 0.078 32. CR ( 1) C 2 / 46. RY*( 2) C 1 1.16 10.72 0.099 32. CR ( 1) C 2 / 66. RY*( 2) C 3 1.81 10.80 0.125 32. CR ( 1) C 2 /105. RY*( 1) C 7 0.80 11.27 0.085 32. CR ( 1) C 2 /106. RY*( 2) C 7 1.55 11.07 0.117 32. CR ( 1) C 2 /183. BD*( 1) C 2 - C 3 0.86 10.69 0.086 32. CR ( 1) C 2 /184. BD*( 1) C 2 - C 7 0.59 10.67 0.072 32. CR ( 1) C 2 /186. BD*( 1) C 3 - C 4 0.91 10.69 0.089 32. CR ( 1) C 2 /188. BD*( 1) C 3 - H 23 0.76 10.47 0.080 32. CR ( 1) C 2 /194. BD*( 1) C 6 - C 7 1.10 10.67 0.098 32. CR ( 1) C 2 /196. BD*( 1) C 7 - O 8 1.01 10.40 0.092 33. CR ( 1) C 3 / 55. RY*( 1) C 2 1.95 11.25 0.132 33. CR ( 1) C 3 / 56. RY*( 2) C 2 0.56 11.17 0.071 33. CR ( 1) C 3 / 76. RY*( 2) C 4 1.89 10.71 0.127 33. CR ( 1) C 3 /179. BD*( 1) C 1 - C 2 0.99 10.43 0.091 33. CR ( 1) C 3 /183. BD*( 1) C 2 - C 3 0.72 10.68 0.079 33. CR ( 1) C 3 /184. BD*( 1) C 2 - C 7 1.19 10.66 0.102 33. CR ( 1) C 3 /186. BD*( 1) C 3 - C 4 0.62 10.69 0.073 33. CR ( 1) C 3 /189. BD*( 1) C 4 - C 5 0.84 10.69 0.085 33. CR ( 1) C 3 /190. BD*( 1) C 4 - H 22 0.84 10.46 0.084 34. CR ( 1) C 4 / 66. RY*( 2) C 3 1.41 10.80 0.110 34. CR ( 1) C 4 / 69. RY*( 5) C 3 0.76 11.23 0.083 34. CR ( 1) C 4 / 86. RY*( 2) C 5 1.53 10.79 0.115 34. CR ( 1) C 4 / 89. RY*( 5) C 5 0.66 11.24 0.077 34. CR ( 1) C 4 /183. BD*( 1) C 2 - C 3 0.99 10.68 0.092 34. CR ( 1) C 4 /186. BD*( 1) C 3 - C 4 0.66 10.69 0.076 34. CR ( 1) C 4 /188. BD*( 1) C 3 - H 23 0.82 10.46 0.083 34. CR ( 1) C 4 /189. BD*( 1) C 4 - C 5 0.69 10.69 0.077 34. CR ( 1) C 4 /191. BD*( 1) C 5 - C 6 0.99 10.68 0.092 34. CR ( 1) C 4 /193. BD*( 1) C 5 - H 21 0.82 10.46 0.083 35. CR ( 1) C 5 / 76. RY*( 2) C 4 1.89 10.71 0.127 35. CR ( 1) C 5 / 95. RY*( 1) C 6 1.55 11.29 0.118 35. CR ( 1) C 5 / 96. RY*( 2) C 6 0.94 11.13 0.091 35. CR ( 1) C 5 /186. BD*( 1) C 3 - C 4 0.85 10.69 0.085 35. CR ( 1) C 5 /189. BD*( 1) C 4 - C 5 0.65 10.69 0.075 35. CR ( 1) C 5 /190. BD*( 1) C 4 - H 22 0.85 10.46 0.084 35. CR ( 1) C 5 /191. BD*( 1) C 5 - C 6 0.69 10.68 0.077 35. CR ( 1) C 5 /194. BD*( 1) C 6 - C 7 1.19 10.66 0.101 35. CR ( 1) C 5 /195. BD*( 1) C 6 - C 17 0.98 10.43 0.090 36. CR ( 1) C 6 / 86. RY*( 2) C 5 1.75 10.79 0.123 36. CR ( 1) C 6 /106. RY*( 2) C 7 2.00 11.07 0.133 36. CR ( 1) C 6 /161. RY*( 2) C 17 0.71 10.91 0.079 36. CR ( 1) C 6 /184. BD*( 1) C 2 - C 7 1.12 10.67 0.098 36. CR ( 1) C 6 /189. BD*( 1) C 4 - C 5 0.91 10.70 0.089 36. CR ( 1) C 6 /191. BD*( 1) C 5 - C 6 0.85 10.69 0.086 36. CR ( 1) C 6 /193. BD*( 1) C 5 - H 21 0.77 10.46 0.081 36. CR ( 1) C 6 /194. BD*( 1) C 6 - C 7 0.58 10.67 0.071 36. CR ( 1) C 6 /196. BD*( 1) C 7 - O 8 1.05 10.40 0.094 37. CR ( 1) C 7 / 56. RY*( 2) C 2 2.24 11.23 0.142 37. CR ( 1) C 7 / 96. RY*( 2) C 6 2.22 11.19 0.141 37. CR ( 1) C 7 /179. BD*( 1) C 1 - C 2 1.07 10.49 0.095 37. CR ( 1) C 7 /183. BD*( 1) C 2 - C 3 0.99 10.74 0.092 37. CR ( 1) C 7 /184. BD*( 1) C 2 - C 7 1.32 10.73 0.107 37. CR ( 1) C 7 /191. BD*( 1) C 5 - C 6 0.98 10.74 0.092 37. CR ( 1) C 7 /194. BD*( 1) C 6 - C 7 1.29 10.72 0.106 37. CR ( 1) C 7 /195. BD*( 1) C 6 - C 17 1.05 10.49 0.094 37. CR ( 1) C 7 /196. BD*( 1) C 7 - O 8 1.75 10.45 0.122 37. CR ( 1) C 7 /197. BD*( 1) O 8 - C 9 0.95 10.37 0.089 38. CR ( 1) O 8 /105. RY*( 1) C 7 1.81 20.20 0.171 38. CR ( 1) O 8 /126. RY*( 2) C 9 1.10 20.22 0.133 38. CR ( 1) O 8 /184. BD*( 1) C 2 - C 7 0.55 19.60 0.093 39. CR ( 1) C 9 /136. RY*( 2) C 10 0.62 10.82 0.073 39. CR ( 1) C 9 /196. BD*( 1) C 7 - O 8 0.94 10.51 0.089 39. CR ( 1) C 9 /197. BD*( 1) O 8 - C 9 1.01 10.43 0.092 39. CR ( 1) C 9 /201. BD*( 1) C 10 - C 11 0.51 10.78 0.066 40. CR ( 1) C 10 /129. RY*( 5) C 9 0.53 11.64 0.070 40. CR ( 1) C 10 /146. RY*( 2) C 11 2.78 10.70 0.154 40. CR ( 1) C 10 /201. BD*( 1) C 10 - C 11 0.93 10.71 0.089 40. CR ( 1) C 10 /204. BD*( 1) C 11 - H 12 0.69 10.51 0.076 40. CR ( 1) C 10 /205. BD*( 1) C 11 - H 13 0.69 10.50 0.076 41. CR ( 1) C 11 /136. RY*( 2) C 10 3.04 10.75 0.161 41. CR ( 1) C 11 /198. BD*( 1) C 9 - C 10 0.97 10.49 0.090 41. CR ( 1) C 11 /201. BD*( 1) C 10 - C 11 0.97 10.71 0.091 41. CR ( 1) C 11 /203. BD*( 1) C 10 - H 14 0.83 10.51 0.084 42. CR ( 1) C 17 / 95. RY*( 1) C 6 0.71 11.34 0.080 42. CR ( 1) C 17 /191. BD*( 1) C 5 - C 6 0.61 10.73 0.073 42. CR ( 1) C 17 /194. BD*( 1) C 6 - C 7 0.67 10.71 0.076 43. LP ( 1) O 8 /105. RY*( 1) C 7 1.99 1.76 0.053 43. LP ( 1) O 8 /109. RY*( 5) C 7 0.90 2.39 0.042 43. LP ( 1) O 8 /126. RY*( 2) C 9 1.95 1.78 0.053 43. LP ( 1) O 8 /184. BD*( 1) C 2 - C 7 4.59 1.16 0.065 43. LP ( 1) O 8 /185. BD*( 2) C 2 - C 7 3.75 0.57 0.045 43. LP ( 1) O 8 /198. BD*( 1) C 9 - C 10 1.40 0.93 0.032 43. LP ( 1) O 8 /200. BD*( 1) C 9 - H 16 2.93 0.92 0.047 44. LP ( 2) O 8 /108. RY*( 4) C 7 1.18 2.70 0.051 44. LP ( 2) O 8 /127. RY*( 3) C 9 1.28 2.32 0.050 44. LP ( 2) O 8 /184. BD*( 1) C 2 - C 7 3.05 1.00 0.050 44. LP ( 2) O 8 /185. BD*( 2) C 2 - C 7 4.15 0.41 0.040 44. LP ( 2) O 8 /194. BD*( 1) C 6 - C 7 6.59 0.99 0.073 44. LP ( 2) O 8 /199. BD*( 1) C 9 - H 15 6.09 0.75 0.061 44. LP ( 2) O 8 /200. BD*( 1) C 9 - H 16 4.03 0.75 0.050 185. BD*( 2) C 2 - C 7 / 57. RY*( 3) C 2 0.93 0.81 0.056 185. BD*( 2) C 2 - C 7 / 61. RY*( 7) C 2 0.59 1.72 0.066 185. BD*( 2) C 2 - C 7 /180. BD*( 1) C 1 - H 24 1.64 0.35 0.049 185. BD*( 2) C 2 - C 7 /197. BD*( 1) O 8 - C 9 1.12 0.24 0.032 187. BD*( 2) C 3 - C 4 / 68. RY*( 4) C 3 2.87 0.93 0.111 187. BD*( 2) C 3 - C 4 / 77. RY*( 3) C 4 0.93 1.76 0.087 187. BD*( 2) C 3 - C 4 / 78. RY*( 4) C 4 1.30 0.82 0.070 187. BD*( 2) C 3 - C 4 / 88. RY*( 4) C 5 0.57 1.25 0.058 192. BD*( 2) C 5 - C 6 / 78. RY*( 4) C 4 0.76 0.82 0.053 192. BD*( 2) C 5 - C 6 / 87. RY*( 3) C 5 1.79 1.34 0.104 192. BD*( 2) C 5 - C 6 / 97. RY*( 3) C 6 0.59 0.82 0.046 192. BD*( 2) C 5 - C 6 /208. BD*( 1) C 17 - H 20 1.39 0.36 0.047 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C11H14O) 1. BD ( 1) C 1 - C 2 1.97771 -0.59675 194(v),186(v),183(g),184(g) 105(v),65(v) 2. BD ( 1) C 1 - H 24 1.98003 -0.48525 185(v),57(v),184(v) 3. BD ( 1) C 1 - H 25 1.98839 -0.48450 184(v),185(v) 4. BD ( 1) C 1 - H 26 1.99017 -0.48348 183(v),185(v),56(v) 5. BD ( 1) C 2 - C 3 1.96658 -0.70667 184(g),196(v),186(g),190(v) 179(g),76(v),188(g),106(v) 45(v),75(v),182(v) 6. BD ( 1) C 2 - C 7 1.96861 -0.71018 194(g),183(g),195(v),188(v) 179(g),95(v),96(v),66(v) 197(v),65(v),45(v),196(g) 115(v),181(v) 7. BD ( 2) C 2 - C 7 1.65186 -0.24602 192(v),187(v),180(v),197(v) 67(v),181(v),198(r),97(v) 47(v) 8. BD ( 1) C 3 - C 4 1.97381 -0.70602 183(g),189(g),179(v),193(v) 56(v),86(v),188(g),190(g) 85(v) 9. BD ( 2) C 3 - C 4 1.67453 -0.24074 185(v),192(v),88(v),78(g) 61(v) 10. BD ( 1) C 3 - H 23 1.97780 -0.49399 184(v),189(v),183(g),55(v) 75(v),186(g) 11. BD ( 1) C 4 - C 5 1.97393 -0.70730 191(g),186(g),195(v),188(v) 96(v),66(v),193(g),190(g) 65(v) 12. BD ( 1) C 4 - H 22 1.97917 -0.49601 191(v),183(v),189(g),186(g) 85(v),65(v) 13. BD ( 1) C 5 - C 6 1.96679 -0.70588 194(g),196(v),189(g),190(v) 195(g),76(v),193(g),160(v) 75(v),106(v),105(v),207(v) 14. BD ( 2) C 5 - C 6 1.66455 -0.23941 187(v),185(v),208(v),78(v) 207(v),88(g) 15. BD ( 1) C 5 - H 21 1.97772 -0.49311 194(v),186(v),191(g),95(v) 75(v),189(g) 16. BD ( 1) C 6 - C 7 1.96761 -0.70862 184(g),191(g),179(v),193(v) 195(g),55(v),197(v),86(v) 196(g),160(v),85(v),206(v) 115(v) 17. BD ( 1) C 6 - C 17 1.97783 -0.59442 184(v),189(v),191(g),194(g) 105(v),85(v) 18. BD ( 1) C 7 - O 8 1.98630 -0.85420 191(v),183(v),198(v),184(g) 194(g),128(v),95(v),55(v) 19. BD ( 1) O 8 - C 9 1.97754 -0.79097 185(v),202(v),107(v),194(v) 137(v) 20. BD ( 1) C 9 - C 10 1.98305 -0.62923 204(v),196(v),201(g),145(v) 116(v),200(g) 21. BD ( 1) C 9 - H 15 1.98816 -0.50529 203(v),136(v),185(r) 22. BD ( 1) C 9 - H 16 1.98337 -0.50370 201(v),202(v),115(v),135(v) 196(v) 23. BD ( 1) C 10 - C 11 1.99151 -0.73297 125(v),198(g),203(g),204(g) 205(g),200(v) 24. BD ( 2) C 10 - C 11 1.96722 -0.27130 197(v),200(v) 25. BD ( 1) C 10 - H 14 1.97975 -0.51157 205(v),199(v),145(v),201(g) 125(v) 26. BD ( 1) C 11 - H 12 1.98690 -0.51761 198(v),135(v),201(g) 27. BD ( 1) C 11 - H 13 1.98665 -0.51793 203(v),136(v),201(g),135(v) 28. BD ( 1) C 17 - H 18 1.99061 -0.48303 194(v),192(v) 29. BD ( 1) C 17 - H 19 1.98815 -0.48110 191(v),192(v) 30. BD ( 1) C 17 - H 20 1.97901 -0.47718 192(v),97(v),191(v) 31. CR ( 1) C 1 1.99942 -10.05265 184(v),55(v),183(v) 32. CR ( 1) C 2 1.99881 -10.01193 66(v),106(v),46(v),194(v) 196(v),186(v),183(g),105(v) 188(v),184(g) 33. CR ( 1) C 3 1.99888 -10.00330 55(v),76(v),184(v),179(v) 189(v),190(v),183(g),186(g) 56(v) 34. CR ( 1) C 4 1.99892 -10.00593 86(v),66(v),183(v),191(v) 188(v),193(v),69(v),189(g) 186(g),89(v) 35. CR ( 1) C 5 1.99887 -10.00334 76(v),95(v),194(v),195(v) 96(v),186(v),190(v),191(g) 189(g) 36. CR ( 1) C 6 1.99882 -10.01253 106(v),86(v),184(v),196(v) 189(v),191(g),193(v),161(v) 194(g) 37. CR ( 1) C 7 1.99837 -10.06417 56(v),96(v),196(g),184(g) 194(g),179(v),195(v),183(v) 191(v),197(v) 38. CR ( 1) O 8 1.99974 -18.94201 105(v),126(v),184(v),194(v) 39. CR ( 1) C 9 1.99920 -10.12296 197(g),196(v),136(v),201(v) 40. CR ( 1) C 10 1.99909 -10.05688 146(v),201(g),205(v),204(v) 129(v) 41. CR ( 1) C 11 1.99911 -10.05703 136(v),198(v),201(g),203(v) 42. CR ( 1) C 17 1.99942 -10.05009 95(v),194(v),191(v) 43. LP ( 1) O 8 1.94645 -0.50041 184(v),185(v),200(v),105(v) 126(v),198(v),109(v) 44. LP ( 2) O 8 1.92270 -0.33509 194(v),199(v),185(v),200(v) 184(v),127(v),108(v) 45. RY*( 1) C 1 0.00283 0.84857 46. RY*( 2) C 1 0.00081 0.70727 47. RY*( 3) C 1 0.00069 1.37098 48. RY*( 4) C 1 0.00008 1.40694 49. RY*( 5) C 1 0.00006 1.73295 50. RY*( 6) C 1 0.00001 4.17856 51. RY*( 7) C 1 0.00001 2.03304 52. RY*( 8) C 1 0.00001 1.55692 53. RY*( 9) C 1 0.00001 2.06126 54. RY*( 10) C 1 0.00001 2.07580 55. RY*( 1) C 2 0.00490 1.24583 56. RY*( 2) C 2 0.00416 1.16847 57. RY*( 3) C 2 0.00184 0.87716 58. RY*( 4) C 2 0.00077 1.89175 59. RY*( 5) C 2 0.00052 1.25751 60. RY*( 6) C 2 0.00025 2.44460 61. RY*( 7) C 2 0.00019 1.79044 62. RY*( 8) C 2 0.00008 3.54679 63. RY*( 9) C 2 0.00007 2.88990 64. RY*( 10) C 2 0.00002 2.55900 65. RY*( 1) C 3 0.00498 1.33703 66. RY*( 2) C 3 0.00291 0.79221 67. RY*( 3) C 3 0.00067 1.72286 68. RY*( 4) C 3 0.00065 0.99864 69. RY*( 5) C 3 0.00041 1.22312 70. RY*( 6) C 3 0.00011 2.43716 71. RY*( 7) C 3 0.00006 3.64771 72. RY*( 8) C 3 0.00001 1.85321 73. RY*( 9) C 3 0.00002 2.25833 74. RY*( 10) C 3 0.00001 2.73205 75. RY*( 1) C 4 0.00500 1.32801 76. RY*( 2) C 4 0.00356 0.70181 77. RY*( 3) C 4 0.00072 1.82679 78. RY*( 4) C 4 0.00064 0.89489 79. RY*( 5) C 4 0.00033 1.38359 80. RY*( 6) C 4 0.00013 2.45961 81. RY*( 7) C 4 0.00005 3.16881 82. RY*( 8) C 4 0.00002 2.35797 83. RY*( 9) C 4 0.00000 1.93900 84. RY*( 10) C 4 0.00001 2.79315 85. RY*( 1) C 5 0.00490 1.33847 86. RY*( 2) C 5 0.00287 0.78144 87. RY*( 3) C 5 0.00072 1.41604 88. RY*( 4) C 5 0.00061 1.32275 89. RY*( 5) C 5 0.00038 1.23131 90. RY*( 6) C 5 0.00011 2.43001 91. RY*( 7) C 5 0.00006 3.62887 92. RY*( 8) C 5 0.00003 2.20470 93. RY*( 9) C 5 0.00001 1.82689 94. RY*( 10) C 5 0.00001 2.81462 95. RY*( 1) C 6 0.00503 1.28756 96. RY*( 2) C 6 0.00418 1.12858 97. RY*( 3) C 6 0.00189 0.88987 98. RY*( 4) C 6 0.00077 1.83339 99. RY*( 5) C 6 0.00052 1.32027 100. RY*( 6) C 6 0.00026 2.34229 101. RY*( 7) C 6 0.00020 1.88481 102. RY*( 8) C 6 0.00007 2.41373 103. RY*( 9) C 6 0.00008 4.01769 104. RY*( 10) C 6 0.00002 2.55930 105. RY*( 1) C 7 0.00636 1.25685 106. RY*( 2) C 7 0.00443 1.05642 107. RY*( 3) C 7 0.00250 1.09831 108. RY*( 4) C 7 0.00150 2.36930 109. RY*( 5) C 7 0.00133 1.88946 110. RY*( 6) C 7 0.00070 1.97388 111. RY*( 7) C 7 0.00052 1.63288 112. RY*( 8) C 7 0.00020 2.45062 113. RY*( 9) C 7 0.00011 3.48353 114. RY*( 10) C 7 0.00002 2.58120 115. RY*( 1) O 8 0.00333 1.20799 116. RY*( 2) O 8 0.00224 1.25831 117. RY*( 3) O 8 0.00051 1.63301 118. RY*( 4) O 8 0.00026 2.17021 119. RY*( 5) O 8 0.00020 2.21303 120. RY*( 6) O 8 0.00009 2.29480 121. RY*( 7) O 8 0.00005 3.92158 122. RY*( 8) O 8 0.00003 2.20760 123. RY*( 9) O 8 0.00002 2.08306 124. RY*( 10) O 8 0.00001 2.05545 125. RY*( 1) C 9 0.00416 0.89502 126. RY*( 2) C 9 0.00289 1.28155 127. RY*( 3) C 9 0.00175 1.98436 128. RY*( 4) C 9 0.00127 1.10133 129. RY*( 5) C 9 0.00064 1.58082 130. RY*( 6) C 9 0.00039 1.70295 131. RY*( 7) C 9 0.00013 1.63648 132. RY*( 8) C 9 0.00005 2.17685 133. RY*( 9) C 9 0.00001 2.08495 134. RY*( 10) C 9 0.00001 3.87947 135. RY*( 1) C 10 0.00402 1.14927 136. RY*( 2) C 10 0.00321 0.69444 137. RY*( 3) C 10 0.00193 0.73962 138. RY*( 4) C 10 0.00039 1.29564 139. RY*( 5) C 10 0.00012 1.99197 140. RY*( 6) C 10 0.00008 2.00293 141. RY*( 7) C 10 0.00005 2.50637 142. RY*( 8) C 10 0.00002 2.75933 143. RY*( 9) C 10 0.00000 2.97290 144. RY*( 10) C 10 0.00001 1.99165 145. RY*( 1) C 11 0.00393 1.11028 146. RY*( 2) C 11 0.00110 0.64365 147. RY*( 3) C 11 0.00015 0.68554 148. RY*( 4) C 11 0.00000 3.90328 149. RY*( 5) C 11 0.00001 0.97141 150. RY*( 6) C 11 0.00000 2.13731 151. RY*( 7) C 11 0.00001 1.92618 152. RY*( 8) C 11 0.00001 2.08152 153. RY*( 9) C 11 0.00001 2.02321 154. RY*( 10) C 11 0.00000 1.89436 155. RY*( 1) H 12 0.00067 0.60503 156. RY*( 1) H 13 0.00093 0.63994 157. RY*( 1) H 14 0.00122 0.59669 158. RY*( 1) H 15 0.00211 0.69298 159. RY*( 1) H 16 0.00224 0.72393 160. RY*( 1) C 17 0.00320 0.78268 161. RY*( 2) C 17 0.00093 0.89807 162. RY*( 3) C 17 0.00057 1.21644 163. RY*( 4) C 17 0.00012 1.69960 164. RY*( 5) C 17 0.00006 1.37877 165. RY*( 6) C 17 0.00003 1.79212 166. RY*( 7) C 17 0.00001 4.15914 167. RY*( 8) C 17 0.00001 1.97126 168. RY*( 9) C 17 0.00001 1.97849 169. RY*( 10) C 17 0.00001 2.06894 170. RY*( 1) H 18 0.00081 0.67397 171. RY*( 1) H 19 0.00135 0.74199 172. RY*( 1) H 20 0.00100 0.66552 173. RY*( 1) H 21 0.00116 0.60173 174. RY*( 1) H 22 0.00098 0.58378 175. RY*( 1) H 23 0.00119 0.59874 176. RY*( 1) H 24 0.00091 0.69417 177. RY*( 1) H 25 0.00078 0.66940 178. RY*( 1) H 26 0.00147 0.69257 179. BD*( 1) C 1 - C 2 0.01924 0.42778 180. BD*( 1) C 1 - H 24 0.00923 0.42389 181. BD*( 1) C 1 - H 25 0.00578 0.43238 182. BD*( 1) C 1 - H 26 0.00703 0.43744 183. BD*( 1) C 2 - C 3 0.02473 0.67903 184. BD*( 1) C 2 - C 7 0.03924 0.66101 185. BD*( 2) C 2 - C 7 0.37442 0.07058 187(v),192(v),180(v),197(v) 57(g),61(g) 186. BD*( 1) C 3 - C 4 0.01920 0.68287 187. BD*( 2) C 3 - C 4 0.34317 0.07097 185(v),192(v),68(g),78(g) 77(g),88(v) 188. BD*( 1) C 3 - H 23 0.01772 0.45381 189. BD*( 1) C 4 - C 5 0.01917 0.68537 190. BD*( 1) C 4 - H 22 0.01674 0.45231 191. BD*( 1) C 5 - C 6 0.02432 0.67845 192. BD*( 2) C 5 - C 6 0.35231 0.07459 187(v),185(v),87(g),208(v) 78(v),97(g) 193. BD*( 1) C 5 - H 21 0.01777 0.45239 194. BD*( 1) C 6 - C 7 0.03757 0.65910 195. BD*( 1) C 6 - C 17 0.01905 0.43006 196. BD*( 1) C 7 - O 8 0.03179 0.38682 197. BD*( 1) O 8 - C 9 0.03153 0.30752 198. BD*( 1) C 9 - C 10 0.02074 0.42852 199. BD*( 1) C 9 - H 15 0.02467 0.41069 200. BD*( 1) C 9 - H 16 0.02966 0.41862 201. BD*( 1) C 10 - C 11 0.00836 0.65623 202. BD*( 2) C 10 - C 11 0.01425 0.05192 203. BD*( 1) C 10 - H 14 0.01723 0.45031 204. BD*( 1) C 11 - H 12 0.00743 0.45367 205. BD*( 1) C 11 - H 13 0.01041 0.44662 206. BD*( 1) C 17 - H 18 0.00515 0.43329 207. BD*( 1) C 17 - H 19 0.00702 0.44072 208. BD*( 1) C 17 - H 20 0.00910 0.43291 ------------------------------- Total Lewis 86.30311 ( 98.0717%) Valence non-Lewis 1.56400 ( 1.7773%) Rydberg non-Lewis 0.13289 ( 0.1510%) ------------------------------- Total unit 1 88.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\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,1,1.515186684\C,2,1.343593204,1,118.3237891\C,3,1 .339934941,2,120.9881761,1,-179.6022782,0\C,4,1.338228243,3,118.878113 5,2,2.32938186,0\C,5,1.344725589,4,120.9231907,3,-1.65418961,0\C,2,1.3 52338986,3,120.2377867,4,1.19972908,0\O,7,1.373544932,2,120.9622848,3, -179.8534502,0\C,8,1.420318515,7,113.0049169,2,-82.72893011,0\C,9,1.50 5451307,8,110.5488051,7,-165.8098939,0\C,10,1.339845867,9,122.4387823, 8,105.3684933,0\H,11,1.101643854,10,121.4085886,9,179.8201453,0\H,11,1 .102489291,10,120.667425,9,-0.47128096,0\H,10,1.104739152,9,117.609523 1,8,-74.18647852,0\H,9,1.116973946,10,110.4185683,11,-15.45369152,0\H, 9,1.115784513,10,108.92019,11,-133.4730064,0\C,6,1.515189676,7,121.007 3849,2,-175.5367109,0\H,17,1.113265745,6,112.7173899,7,-156.7296366,0\ H,17,1.11312743,6,112.6437723,7,-36.11832776,0\H,17,1.113859481,6,109. 1800408,7,84.04914721,0\H,5,1.103799972,6,120.2896434,7,177.610624,0\H ,4,1.104972897,5,120.5761067,6,179.7321541,0\H,3,1.102409918,2,120.054 8236,7,-178.4107912,0\H,1,1.113446611,2,109.799607,3,-85.98766643,0\H, 1,1.113115282,2,111.6348334,3,33.88501944,0\H,1,1.112862179,2,113.0521 215,3,152.6153453,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-502.770177 2\RMSD=2.552e-09\Dipole=-0.0300852,0.4197642,-0.08165\Quadrupole=1.719 782,-3.3035498,1.5837677,-1.6121585,0.2083277,-0.1796721\PG=C01 [X(C11 H14O1)]\\@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 4 minutes 10.3 seconds. Elapsed time: 0 days 0 hours 4 minutes 10.2 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:58:29 2019.